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 2024.09.24 08:56:24 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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79 19 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.79 5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79 24 2.80 7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79 18 2.79 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.79 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.80 11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.79 27 2.79 15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.80 16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79 22 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77 30 2.77 10 2.78 1 2.79 11 2.79 18 0.749 0.499 0.078- 41 2.77 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77 16 2.79 35 2.79 5 2.79 10 2.80 21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.78 2 2.79 11 2.79 22 0.249 0.249 0.079- 33 2.76 24 2.77 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.80 23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.79 5 2.79 35 2.80 6 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.77 7 2.78 14 2.78 3 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.77 3 2.78 12 2.78 4 2.79 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.79 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 48 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.79 30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.79 31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.78 33 2.78 14 2.79 13 2.79 32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77 28 2.78 6 2.78 4 2.79 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78 47 2.78 28 2.79 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 20 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.77 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 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 2.80 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.77 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.76 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 37 2.77 30 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 57 2.79 49 2.80 50 2.80 35 2.80 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 58 2.79 36 2.79 40 2.80 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.499 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73 66 0.412 0.520 0.316- 69 0.98 65 1.55 67 2.31 49 2.65 67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71 68 0.089 0.541 0.320- 70 0.98 67 1.57 51 2.67 69 0.408 0.441 0.330- 65 0.98 66 0.98 70 0.163 0.444 0.316- 68 0.98 67 0.99 71 0.551 0.455 0.404- 72 0.295 0.586 0.421- 73 0.422 0.457 0.412- 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665056420 0.665741540 0.999924660 0.415194710 0.915608040 0.999858710 0.415185150 0.665776540 0.999896040 0.165091350 0.915790960 0.999766250 0.915184530 0.415652340 0.000117430 0.915118120 0.165774460 0.999909060 0.665240400 0.415622230 0.999842360 0.165151480 0.165799550 0.000165510 0.914987480 0.915811380 0.999765680 0.915038480 0.665686410 0.999965800 0.665134170 0.915655580 0.999832820 0.165052130 0.665757000 0.999865440 0.665266370 0.165565700 0.999880170 0.415188620 0.415578240 0.999858090 0.415135340 0.165591410 0.000076080 0.165087140 0.415590490 0.000114820 0.748606650 0.748803700 0.078468870 0.748702320 0.498936480 0.078497870 0.498671430 0.748876360 0.078536640 0.998874330 0.498782080 0.078826650 0.498562280 0.998846690 0.078496900 0.248557900 0.249229810 0.078973250 0.248712170 0.999053430 0.078433910 0.999094350 0.249319450 0.078819700 0.498684840 0.498835750 0.078289070 0.248568860 0.749057410 0.078277860 0.248560700 0.498856190 0.078482620 0.998598110 0.748766510 0.078325420 0.748763620 0.248958720 0.078461730 0.748483970 0.999062980 0.078435370 0.498239730 0.249028260 0.078478660 0.998517660 0.999334890 0.078309490 0.331027790 0.332349950 0.156742010 0.082383750 0.581668790 0.156691740 0.083065830 0.332768250 0.157681720 0.832041800 0.581875270 0.156367930 0.582242720 0.082147210 0.156161090 0.582433190 0.831891080 0.156220540 0.332262660 0.081550340 0.156404380 0.832292330 0.832320510 0.155928070 0.582539390 0.581459930 0.156229870 0.582938080 0.331223690 0.155720870 0.332277930 0.582636880 0.155712610 0.832986280 0.331543820 0.156145840 0.331917830 0.832261620 0.156080150 0.082078010 0.082479220 0.156182860 0.081479860 0.832959510 0.155635190 0.832329890 0.082130210 0.156316330 0.416793770 0.414753500 0.233383490 0.417081420 0.162791730 0.235312150 0.164010600 0.415280420 0.237655750 0.666321310 0.164320480 0.235692580 0.165346500 0.667694840 0.234382970 0.915591250 0.915351570 0.235418220 0.913498740 0.666971940 0.235123490 0.665855450 0.914820540 0.235458990 0.166024130 0.163033760 0.235716600 0.913707140 0.415110700 0.235706450 0.915803460 0.164712870 0.235615810 0.666481720 0.414726250 0.235367740 0.416102700 0.914362340 0.235549450 0.416302820 0.665562980 0.235470670 0.165891290 0.915023090 0.235313330 0.665414610 0.665049400 0.235611650 0.498523220 0.360071350 0.323187310 0.411732400 0.519564360 0.315830300 0.251642860 0.444757120 0.321879200 0.088785030 0.540973700 0.319500110 0.407668540 0.441267740 0.329889230 0.163373930 0.444464490 0.316238830 0.550860660 0.455012010 0.404239510 0.294796130 0.586092930 0.421482240 0.421946320 0.456532440 0.411581180 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 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 13.205630 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 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) 0.66505642 0.66574154 0.99992466 0.41519471 0.91560804 0.99985871 0.41518515 0.66577654 0.99989604 0.16509135 0.91579096 0.99976625 0.91518453 0.41565234 0.00011743 0.91511812 0.16577446 0.99990906 0.66524040 0.41562223 0.99984236 0.16515148 0.16579955 0.00016551 0.91498748 0.91581138 0.99976568 0.91503848 0.66568641 0.99996580 0.66513417 0.91565558 0.99983282 0.16505213 0.66575700 0.99986544 0.66526637 0.16556570 0.99988017 0.41518862 0.41557824 0.99985809 0.41513534 0.16559141 0.00007608 0.16508714 0.41559049 0.00011482 0.74860665 0.74880370 0.07846887 0.74870232 0.49893648 0.07849787 0.49867143 0.74887636 0.07853664 0.99887433 0.49878208 0.07882665 0.49856228 0.99884669 0.07849690 0.24855790 0.24922981 0.07897325 0.24871217 0.99905343 0.07843391 0.99909435 0.24931945 0.07881970 0.49868484 0.49883575 0.07828907 0.24856886 0.74905741 0.07827786 0.24856070 0.49885619 0.07848262 0.99859811 0.74876651 0.07832542 0.74876362 0.24895872 0.07846173 0.74848397 0.99906298 0.07843537 0.49823973 0.24902826 0.07847866 0.99851766 0.99933489 0.07830949 0.33102779 0.33234995 0.15674201 0.08238375 0.58166879 0.15669174 0.08306583 0.33276825 0.15768172 0.83204180 0.58187527 0.15636793 0.58224272 0.08214721 0.15616109 0.58243319 0.83189108 0.15622054 0.33226266 0.08155034 0.15640438 0.83229233 0.83232051 0.15592807 0.58253939 0.58145993 0.15622987 0.58293808 0.33122369 0.15572087 0.33227793 0.58263688 0.15571261 0.83298628 0.33154382 0.15614584 0.33191783 0.83226162 0.15608015 0.08207801 0.08247922 0.15618286 0.08147986 0.83295951 0.15563519 0.83232989 0.08213021 0.15631633 0.41679377 0.41475350 0.23338349 0.41708142 0.16279173 0.23531215 0.16401060 0.41528042 0.23765575 0.66632131 0.16432048 0.23569258 0.16534650 0.66769484 0.23438297 0.91559125 0.91535157 0.23541822 0.91349874 0.66697194 0.23512349 0.66585545 0.91482054 0.23545899 0.16602413 0.16303376 0.23571660 0.91370714 0.41511070 0.23570645 0.91580346 0.16471287 0.23561581 0.66648172 0.41472625 0.23536774 0.41610270 0.91436234 0.23554945 0.41630282 0.66556298 0.23547067 0.16589129 0.91502309 0.23531333 0.66541461 0.66504940 0.23561165 0.49852322 0.36007135 0.32318731 0.41173240 0.51956436 0.31583030 0.25164286 0.44475712 0.32187920 0.08878503 0.54097370 0.31950011 0.40766854 0.44126774 0.32988923 0.16337393 0.44446449 0.31623883 0.55086066 0.45501201 0.40423951 0.29479613 0.58609293 0.42148224 0.42194632 0.45653244 0.41158118 position of ions in cartesian coordinates (Angst): 11.06391874 6.39214198 29.05022155 9.67884941 8.79124441 29.04830554 8.29381503 6.39247804 29.04939007 6.90699252 8.79300072 29.04561936 12.45070710 3.99090129 0.00341162 11.06478533 1.59168960 29.04976833 9.67943466 3.99061219 29.04783054 2.75011940 1.59193050 0.00480846 15.22112898 8.79319679 29.04560280 13.83513919 6.39161265 29.05141677 12.45016670 8.79170087 29.04755338 5.52050697 6.39229042 29.04850107 8.29354675 1.58968518 29.04892901 6.90689177 3.99018982 29.04828753 5.52051160 1.58993204 0.00221031 4.13410962 3.99030744 0.00333580 12.45068269 7.18966638 2.27970981 11.06661697 4.79055704 2.28055233 9.68007873 7.19036403 2.28167869 13.83939308 4.78907456 2.29010418 11.06456659 9.59046338 2.28052415 4.13732949 2.39298922 2.29436327 8.29564950 9.59244840 2.27869414 12.45894884 2.39384991 2.28990227 8.29413983 4.78958988 2.27448619 6.90822024 7.19210238 2.27416051 5.52115185 4.78978613 2.28010928 15.22210680 7.18930930 2.27554224 9.68155742 2.39038634 2.27950238 13.83662232 9.59254010 2.27873656 6.90440964 2.39105404 2.27999423 16.61022811 9.59515085 2.27507944 5.51243723 3.19107032 4.55373320 4.13783215 5.58491437 4.55227273 2.76562664 3.19508664 4.58103404 12.45036046 5.58689689 4.54286527 6.91064565 0.78873947 4.53685607 11.06892491 7.98743293 4.53858323 4.13583305 0.78300860 4.54392423 13.84146869 7.99155611 4.53008628 9.68184982 5.58290899 4.53885429 8.29909801 3.18025649 4.52406662 6.91375045 5.59420952 4.52382664 11.07313198 3.18333023 4.53641302 8.29354028 7.99099068 4.53450457 1.36721009 0.79192728 4.53748854 5.52082832 7.99769150 4.52157741 9.68324281 0.78857624 4.54136617 6.92011600 3.98227105 6.78035292 5.52656771 1.56305081 6.83638514 4.12045527 3.98733029 6.90447237 8.29833995 1.57772916 6.84743755 5.53451294 6.41089666 6.80939023 15.22527399 8.78878190 6.83946673 13.82519452 6.40395571 6.83090412 12.45353445 8.78368320 6.84065120 2.74446237 1.56537467 6.84813539 12.43132487 3.98570072 6.84784051 11.06649875 1.58149670 6.84520720 9.68823023 3.98200941 6.83800017 9.68201073 8.77928377 6.84327928 8.30502266 6.39042753 6.84099053 6.91160472 8.78562799 6.83641943 11.06405312 6.38549637 6.84508634 7.52311447 3.45723836 9.38937035 7.44501484 4.98861639 9.17563148 5.25542797 4.27035191 9.35136660 3.98321131 5.19417896 9.28224831 6.96592585 4.23684850 9.58407728 4.27517701 4.26754221 9.18750026 8.62967321 4.36881462 11.74413213 6.51735193 5.62739291 12.24507500 7.20884127 4.38341308 11.95742534 -------------------------------------------------------------------------------------------------------- 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 4716 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4218498E+04 (-0.2538475E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.813638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122382 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400577.35810295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79863192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00001028 eigenvalues EBANDS = 2458.88170631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.49849899 eV energy without entropy = 4218.49850927 energy(sigma->0) = 4218.49850242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4324228E+04 (-0.3925178E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.813638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122382 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400577.35810295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79863192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00423055 eigenvalues EBANDS = -1865.35073851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.72970500 eV energy without entropy = -105.73393555 energy(sigma->0) = -105.73111519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3212569E+03 (-0.3006264E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.813638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122382 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400577.35810295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79863192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01417767 eigenvalues EBANDS = -2186.61756277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.98658214 eV energy without entropy = -427.00075981 energy(sigma->0) = -426.99130803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8516207E+01 (-0.8411356E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.813638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122382 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400577.35810295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79863192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01464134 eigenvalues EBANDS = -2195.13423368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.50278938 eV energy without entropy = -435.51743072 energy(sigma->0) = -435.50766983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2909339E+00 (-0.2902111E+00) number of electron 674.0000006 magnetization 69.8781919 augmentation part 188.3631854 magnetization 53.6238910 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14402.813638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10023E+02 rms(broyden)= 0.10023E+02 rms(prec ) = 0.10098E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122382 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400577.35810295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79863192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01458316 eigenvalues EBANDS = -2195.42510941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.79372329 eV energy without entropy = -435.80830645 energy(sigma->0) = -435.79858434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4603058E+02 (-0.1081312E+02) number of electron 674.0000007 magnetization 67.1052823 augmentation part 199.4941876 magnetization 51.1810715 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.894131 electrons x Angstroem Tr[quadrupol] -14390.070565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023389 eV added-field ion interaction 45.290987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72887E+01 rms(broyden)= 0.72880E+01 rms(prec ) = 0.78339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.91980009 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399719.55013919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.56162270 PAW double counting = 52133.36171165 -50425.39683842 entropy T*S EENTRO = 0.00909562 eigenvalues EBANDS = -2967.35152075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.76314183 eV energy without entropy = -389.77223745 energy(sigma->0) = -389.76617370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4372702E+03 (-0.4657174E+02) number of electron 674.0000006 magnetization 65.5705932 augmentation part 180.8790433 magnetization 45.5342250 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.742923 electrons x Angstroem Tr[quadrupol] -14389.375725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.330163 eV added-field ion interaction -482.382611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15261E+02 rms(broyden)= 0.15261E+02 rms(prec ) = 0.20582E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6013 1.0588 0.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 869.93942850 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400573.83050329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08774991 PAW double counting = 56026.48120139 -54351.12710857 entropy T*S EENTRO = 0.00771638 eigenvalues EBANDS = -1982.27493540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -827.03332461 eV energy without entropy = -827.04104099 energy(sigma->0) = -827.03589673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.3296439E+03 (-0.1178480E+02) number of electron 674.0000006 magnetization 62.7311767 augmentation part 195.6789019 magnetization 50.4939922 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.371888 electrons x Angstroem Tr[quadrupol] -14404.600573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.164587 eV added-field ion interaction 127.221595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91767E+01 rms(broyden)= 0.91763E+01 rms(prec ) = 0.10316E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6258 1.3935 0.3272 0.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1480.70921006 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400284.75062989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.74279419 PAW double counting = 57990.71732390 -56340.01933115 entropy T*S EENTRO = -0.00861474 eigenvalues EBANDS = -2527.46333870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.38945987 eV energy without entropy = -497.38084513 energy(sigma->0) = -497.38658829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.7946505E+02 (-0.6694861E+01) number of electron 674.0000007 magnetization 60.1205117 augmentation part 200.2545407 magnetization 49.6162217 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.267170 electrons x Angstroem Tr[quadrupol] -14379.560665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002088 eV added-field ion interaction -15.127385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57830E+01 rms(broyden)= 0.57828E+01 rms(prec ) = 0.77234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 1.6841 0.6647 0.3705 0.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.52272871 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399654.66921951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14107117 PAW double counting = 60766.93596004 -59146.23863089 entropy T*S EENTRO = -0.02239169 eigenvalues EBANDS = -2910.27705873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92441444 eV energy without entropy = -417.90202275 energy(sigma->0) = -417.91695054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) : 0.2545126E+02 (-0.4182543E+01) number of electron 674.0000007 magnetization 58.3853152 augmentation part 199.8216119 magnetization 43.6542784 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.558511 electrons x Angstroem Tr[quadrupol] -14409.688018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.191506 eV added-field ion interaction -114.330575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43570E+01 rms(broyden)= 0.43567E+01 rms(prec ) = 0.62639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 1.8122 0.5813 0.5813 0.3506 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.13012143 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400359.74524877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.64508108 PAW double counting = 61254.41119928 -59626.47861042 entropy T*S EENTRO = -0.03047373 eigenvalues EBANDS = -2090.08834655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.47315123 eV energy without entropy = -392.44267749 energy(sigma->0) = -392.46299331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.7498368E+01 (-0.2350672E+01) number of electron 674.0000006 magnetization 56.7316518 augmentation part 199.4257704 magnetization 40.3625362 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.062486 electrons x Angstroem Tr[quadrupol] -14424.415384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033026 eV added-field ion interaction -37.968432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43665E+01 rms(broyden)= 0.43663E+01 rms(prec ) = 0.54484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 2.0872 0.6795 0.4322 0.4322 0.1242 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.65074469 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400601.48061140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.00228083 PAW double counting = 61745.68413302 -60119.38930453 entropy T*S EENTRO = -0.01574607 eigenvalues EBANDS = -1917.10940630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97478330 eV energy without entropy = -384.95903722 energy(sigma->0) = -384.96953460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.1037076E+02 (-0.7588176E+00) number of electron 674.0000007 magnetization 55.6860916 augmentation part 200.4834537 magnetization 39.3641440 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.267213 electrons x Angstroem Tr[quadrupol] -14415.609936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002089 eV added-field ion interaction -12.738058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28297E+01 rms(broyden)= 0.28288E+01 rms(prec ) = 0.35715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 2.0603 0.5563 0.5563 0.4573 0.4573 0.1238 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91205547 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400398.41343501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08816343 PAW double counting = 62479.28068585 -60861.85559370 entropy T*S EENTRO = 0.00846193 eigenvalues EBANDS = -2124.30748462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.60402018 eV energy without entropy = -374.61248212 energy(sigma->0) = -374.60684083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.9158334E-01 (-0.3477072E+00) number of electron 674.0000007 magnetization 55.0079890 augmentation part 200.8493278 magnetization 39.0486122 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.135703 electrons x Angstroem Tr[quadrupol] -14409.300793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction 6.064086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22459E+01 rms(broyden)= 0.22458E+01 rms(prec ) = 0.28348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6050 2.0706 0.5534 0.5534 0.1239 0.5114 0.3936 0.3936 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.71574946 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400248.45566872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35778979 PAW double counting = 62382.69488912 -60765.05665789 entropy T*S EENTRO = -0.00312161 eigenvalues EBANDS = -2291.44854347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.51243685 eV energy without entropy = -374.50931524 energy(sigma->0) = -374.51139631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.7031736E+00 (-0.1389002E+00) number of electron 674.0000007 magnetization 53.4626913 augmentation part 200.9083665 magnetization 37.6507971 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.238408 electrons x Angstroem Tr[quadrupol] -14405.059949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction 8.519637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14379E+01 rms(broyden)= 0.14379E+01 rms(prec ) = 0.16580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 2.1099 0.7964 0.7964 0.5313 0.4510 0.4510 0.1239 0.2593 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.17017623 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400168.51347105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.60764165 PAW double counting = 62384.92265663 -60767.39152531 entropy T*S EENTRO = -0.01637438 eigenvalues EBANDS = -2371.27149348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.80926326 eV energy without entropy = -373.79288888 energy(sigma->0) = -373.80380513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.4530390E+01 (-0.1395390E+00) number of electron 674.0000007 magnetization 51.3763411 augmentation part 201.1030116 magnetization 35.6012367 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.468176 electrons x Angstroem Tr[quadrupol] -14397.995343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006412 eV added-field ion interaction 15.333624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12850E+01 rms(broyden)= 0.12849E+01 rms(prec ) = 0.14394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 2.0777 0.9775 0.9775 0.5437 0.5437 0.3666 0.3666 0.1239 0.2431 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.97941401 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400032.75741460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.80440752 PAW double counting = 62464.54894914 -60847.84399247 entropy T*S EENTRO = -0.00966195 eigenvalues EBANDS = -2513.74448109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.33965299 eV energy without entropy = -378.32999104 energy(sigma->0) = -378.33643234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.5312481E+01 (-0.1425858E+00) number of electron 674.0000007 magnetization 48.3448293 augmentation part 200.9962913 magnetization 33.1136980 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.750403 electrons x Angstroem Tr[quadrupol] -14395.912260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016474 eV added-field ion interaction 44.727417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12374E+01 rms(broyden)= 0.12374E+01 rms(prec ) = 0.14481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6702 1.8313 1.2509 1.2509 0.6603 0.6603 0.4101 0.4101 0.1239 0.3161 0.2671 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.36314510 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399988.13871062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.58365414 PAW double counting = 62442.34910132 -60824.04273938 entropy T*S EENTRO = -0.01268101 eigenvalues EBANDS = -2591.43702989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65213388 eV energy without entropy = -383.63945287 energy(sigma->0) = -383.64790688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.6067585E+01 (-0.2409629E+00) number of electron 674.0000007 magnetization 46.4407072 augmentation part 200.5711984 magnetization 31.8882482 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.942416 electrons x Angstroem Tr[quadrupol] -14395.786501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025983 eV added-field ion interaction 64.607757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94212E+00 rms(broyden)= 0.94208E+00 rms(prec ) = 0.99655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 1.8412 1.8412 0.9065 0.6645 0.6645 0.6381 0.3684 0.3684 0.1239 0.2642 0.2280 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.23397632 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399991.95075590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.82234719 PAW double counting = 62351.83181408 -60730.39277904 entropy T*S EENTRO = -0.00608967 eigenvalues EBANDS = -2612.94135855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.71971910 eV energy without entropy = -389.71362943 energy(sigma->0) = -389.71768921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.2369038E+01 (-0.6033162E-01) number of electron 674.0000007 magnetization 44.6581668 augmentation part 200.5003776 magnetization 30.4944783 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.069063 electrons x Angstroem Tr[quadrupol] -14395.304540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033436 eV added-field ion interaction 79.669480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65071E+00 rms(broyden)= 0.65069E+00 rms(prec ) = 0.66653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6779 1.9237 1.9237 0.8145 0.8145 0.6560 0.6560 0.4117 0.4117 0.3896 0.1239 0.2522 0.2462 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.28824677 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399978.34840807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11732976 PAW double counting = 62350.00515968 -60728.07495678 entropy T*S EENTRO = -0.01087476 eigenvalues EBANDS = -2642.74838051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.08875744 eV energy without entropy = -392.07788268 energy(sigma->0) = -392.08513252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.2342161E+01 (-0.3844925E-01) number of electron 674.0000007 magnetization 42.1335835 augmentation part 200.5327671 magnetization 28.5232899 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.145286 electrons x Angstroem Tr[quadrupol] -14393.880911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038374 eV added-field ion interaction 81.932744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65796E+00 rms(broyden)= 0.65796E+00 rms(prec ) = 0.70877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 2.1119 2.1119 0.8580 0.8580 0.6865 0.6865 0.6579 0.4004 0.4004 0.1239 0.3140 0.2588 0.2364 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.54657251 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399952.54171532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.31436352 PAW double counting = 62366.47339707 -60745.02236052 entropy T*S EENTRO = -0.01355158 eigenvalues EBANDS = -2670.87075039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.43091824 eV energy without entropy = -394.41736667 energy(sigma->0) = -394.42640105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.2762392E+01 (-0.6556371E-01) number of electron 674.0000007 magnetization 38.9526990 augmentation part 200.5154858 magnetization 26.2384430 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.169978 electrons x Angstroem Tr[quadrupol] -14393.085809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040046 eV added-field ion interaction 80.208371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68548E+00 rms(broyden)= 0.68546E+00 rms(prec ) = 0.76596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 2.3071 2.3071 1.0576 1.0576 0.6540 0.6540 0.6871 0.3890 0.3890 0.3794 0.1239 0.2869 0.2541 0.2280 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.82052698 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399941.62559943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.31905396 PAW double counting = 62333.36818824 -60711.94536225 entropy T*S EENTRO = -0.01453330 eigenvalues EBANDS = -2680.79871067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.19331000 eV energy without entropy = -397.17877670 energy(sigma->0) = -397.18846557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.3080161E+01 (-0.9127515E-01) number of electron 674.0000007 magnetization 34.3169983 augmentation part 200.4294898 magnetization 22.7880689 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.145583 electrons x Angstroem Tr[quadrupol] -14392.600929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038394 eV added-field ion interaction 61.445959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64234E+00 rms(broyden)= 0.64233E+00 rms(prec ) = 0.71121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7690 2.6033 2.6033 1.2193 1.2193 0.6452 0.6452 0.6179 0.6179 0.3914 0.3914 0.1239 0.3387 0.2547 0.2371 0.1891 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.05976760 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399947.64581598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.12870271 PAW double counting = 62265.84531025 -60644.00532872 entropy T*S EENTRO = -0.01538919 eigenvalues EBANDS = -2657.32384377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.27347063 eV energy without entropy = -400.25808144 energy(sigma->0) = -400.26834090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12614 total energy-change (2. order) :-0.3914536E+01 (-0.1536288E+00) number of electron 674.0000007 magnetization 28.5403695 augmentation part 200.2815023 magnetization 18.6266177 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.039852 electrons x Angstroem Tr[quadrupol] -14393.221792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031634 eV added-field ion interaction 52.672292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53108E+00 rms(broyden)= 0.53107E+00 rms(prec ) = 0.58404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8499 4.2363 2.3327 1.3177 1.3177 0.6524 0.6524 0.6956 0.6956 0.4485 0.3946 0.3946 0.1239 0.3027 0.2569 0.2380 0.1891 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.29286026 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399966.52469020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.32529710 PAW double counting = 62158.49661967 -60535.89569642 entropy T*S EENTRO = -0.01596970 eigenvalues EBANDS = -2631.54955432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.18800713 eV energy without entropy = -404.17203743 energy(sigma->0) = -404.18268390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13005 total energy-change (2. order) :-0.4361041E+01 (-0.1860139E+00) number of electron 674.0000007 magnetization 24.9659201 augmentation part 200.0914638 magnetization 17.2919437 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.827945 electrons x Angstroem Tr[quadrupol] -14394.409365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020054 eV added-field ion interaction 39.468126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62133E+00 rms(broyden)= 0.62132E+00 rms(prec ) = 0.73277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 4.9261 2.3917 1.3693 1.3693 0.6608 0.6608 0.6866 0.6866 0.5299 0.3934 0.3934 0.1239 0.2913 0.2913 0.2474 0.2347 0.1891 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.10027392 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399994.00827187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14355735 PAW double counting = 62044.35863196 -60421.15443949 entropy T*S EENTRO = -0.02483843 eigenvalues EBANDS = -2592.64708829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54904838 eV energy without entropy = -408.52420995 energy(sigma->0) = -408.54076890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11946 total energy-change (2. order) :-0.1759901E+01 (-0.6929743E-01) number of electron 674.0000007 magnetization 24.2802050 augmentation part 199.9773425 magnetization 18.2889052 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.712899 electrons x Angstroem Tr[quadrupol] -14397.405249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014868 eV added-field ion interaction 59.508231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59222E+00 rms(broyden)= 0.59222E+00 rms(prec ) = 0.68029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8270 4.8792 2.3638 1.3546 1.3546 0.6587 0.6587 0.6977 0.6977 0.5348 0.3932 0.3932 0.1239 0.3074 0.2803 0.2502 0.2357 0.1891 0.1951 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.14556527 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400026.52745994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83005194 PAW double counting = 61966.75563902 -60343.22529697 entropy T*S EENTRO = -0.02408189 eigenvalues EBANDS = -2580.94649364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30894974 eV energy without entropy = -410.28486785 energy(sigma->0) = -410.30092244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.3934834E+00 (-0.4676114E-02) number of electron 674.0000007 magnetization 25.1526777 augmentation part 199.9586526 magnetization 19.4974019 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.704279 electrons x Angstroem Tr[quadrupol] -14398.510899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014511 eV added-field ion interaction 71.396602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55659E+00 rms(broyden)= 0.55659E+00 rms(prec ) = 0.62649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8298 4.8968 2.3299 1.3324 1.3324 0.7976 0.6593 0.6593 0.7155 0.7155 0.5800 0.3924 0.3924 0.1239 0.3077 0.3077 0.2528 0.2363 0.1890 0.1939 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.03429331 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400034.79513952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47702086 PAW double counting = 61950.24533503 -60326.66320376 entropy T*S EENTRO = -0.02496036 eigenvalues EBANDS = -2584.65890521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70243319 eV energy without entropy = -410.67747282 energy(sigma->0) = -410.69411306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.2929811E+00 (-0.2550230E-02) number of electron 674.0000007 magnetization 27.5673735 augmentation part 199.9739330 magnetization 21.4245865 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.786818 electrons x Angstroem Tr[quadrupol] -14398.403504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018112 eV added-field ion interaction 86.806808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52868E+00 rms(broyden)= 0.52868E+00 rms(prec ) = 0.58248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8639 4.8919 1.9940 2.3015 1.3086 1.3086 0.6606 0.6606 0.7518 0.7518 0.6096 0.3935 0.3935 0.1239 0.3344 0.3344 0.2536 0.2536 0.2395 0.2011 0.1892 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.44089846 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400025.86533741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69339921 PAW double counting = 61969.37504181 -60345.81521195 entropy T*S EENTRO = -0.02701418 eigenvalues EBANDS = -2608.89435448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40945207 eV energy without entropy = -410.38243790 energy(sigma->0) = -410.40044735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12113 total energy-change (2. order) : 0.8007972E+00 (-0.1451813E-01) number of electron 674.0000007 magnetization 30.9936152 augmentation part 200.0020054 magnetization 23.4602324 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.941621 electrons x Angstroem Tr[quadrupol] -14397.754144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025939 eV added-field ion interaction 109.504476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46463E+00 rms(broyden)= 0.46462E+00 rms(prec ) = 0.49644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 5.0675 4.0731 2.2618 1.3082 1.3082 0.8508 0.8508 0.6589 0.6589 0.6040 0.6040 0.3923 0.3923 0.3741 0.1239 0.3083 0.2603 0.2496 0.2376 0.1891 0.1962 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1463.13073890 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400004.10761640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42321272 PAW double counting = 62010.33370470 -60386.74519712 entropy T*S EENTRO = -0.02350579 eigenvalues EBANDS = -2653.30311838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60865492 eV energy without entropy = -409.58514912 energy(sigma->0) = -409.60081965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12194 total energy-change (2. order) :-0.7981031E-01 (-0.1168491E-01) number of electron 674.0000007 magnetization 34.2948925 augmentation part 200.0264686 magnetization 25.1721014 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.966825 electrons x Angstroem Tr[quadrupol] -14394.355296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027347 eV added-field ion interaction 77.819760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61469E+00 rms(broyden)= 0.61468E+00 rms(prec ) = 0.72161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 5.7632 5.0811 2.3155 1.3305 1.3305 0.8777 0.8777 0.6557 0.6557 0.6129 0.6129 0.3922 0.3922 0.4435 0.1239 0.3060 0.3060 0.2535 0.2387 0.2387 0.1891 0.1961 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.44461560 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399977.27334200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69536924 PAW double counting = 62050.96645770 -60427.55987796 entropy T*S EENTRO = -0.01260886 eigenvalues EBANDS = -2648.63220542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68846523 eV energy without entropy = -409.67585636 energy(sigma->0) = -409.68426227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) : 0.1054298E+01 (-0.7282422E-02) number of electron 674.0000007 magnetization 26.4018355 augmentation part 200.0414346 magnetization 16.3236948 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.031045 electrons x Angstroem Tr[quadrupol] -14392.226466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031100 eV added-field ion interaction 64.531255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68296E+00 rms(broyden)= 0.68296E+00 rms(prec ) = 0.77947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 6.5248 2.2432 1.7887 1.7887 1.3925 1.3925 0.8790 0.8790 0.6560 0.6560 0.6567 0.5694 0.5120 0.3917 0.3917 0.1239 0.3222 0.3222 0.2554 0.2465 0.2372 0.1891 0.1961 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.15235680 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399957.72260103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.97475444 PAW double counting = 62073.93158416 -60450.54668356 entropy T*S EENTRO = -0.00858472 eigenvalues EBANDS = -2655.09812012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63416757 eV energy without entropy = -408.62558285 energy(sigma->0) = -408.63130599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14463 total energy-change (2. order) :-0.2130828E+01 (-0.6187841E-01) number of electron 674.0000007 magnetization 18.5597854 augmentation part 199.9766087 magnetization 11.4349868 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.733227 electrons x Angstroem Tr[quadrupol] -14397.020127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015728 eV added-field ion interaction 67.768178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71110E+00 rms(broyden)= 0.71109E+00 rms(prec ) = 0.83950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 9.2773 2.1609 2.1609 2.2737 1.4733 1.4733 0.9394 0.9394 0.6542 0.6542 0.6868 0.5533 0.5533 0.3909 0.3909 0.1239 0.3248 0.3248 0.2571 0.2449 0.2449 0.2355 0.1891 0.1961 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.40465148 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400019.15863073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82205836 PAW double counting = 61993.11091085 -60369.75580531 entropy T*S EENTRO = -0.02507667 eigenvalues EBANDS = -2596.84623039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76499594 eV energy without entropy = -410.73991927 energy(sigma->0) = -410.75663705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15118 total energy-change (2. order) :-0.1593085E+01 (-0.8619157E-01) number of electron 674.0000007 magnetization 9.2987832 augmentation part 199.8920725 magnetization 5.6303566 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.346777 electrons x Angstroem Tr[quadrupol] -14401.565153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003518 eV added-field ion interaction 35.154631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68995E+00 rms(broyden)= 0.68993E+00 rms(prec ) = 0.75904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 12.2986 2.4741 2.4741 2.2851 1.4907 1.4907 0.9693 0.9693 0.6540 0.6540 0.6083 0.6083 0.5676 0.3912 0.3912 0.1239 0.3539 0.3539 0.3124 0.2560 0.2473 0.2373 0.1718 0.1962 0.1890 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.80331507 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400098.95199160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35376722 PAW double counting = 61890.10608325 -60266.72241180 entropy T*S EENTRO = -0.01216158 eigenvalues EBANDS = -2484.61780752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.35808049 eV energy without entropy = -412.34591891 energy(sigma->0) = -412.35402663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14942 total energy-change (2. order) :-0.2113581E+01 (-0.5966701E-01) number of electron 674.0000007 magnetization 3.5720326 augmentation part 199.8381636 magnetization 2.1317309 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.220024 electrons x Angstroem Tr[quadrupol] -14406.696355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction -13.114432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43009E+00 rms(broyden)= 0.43006E+00 rms(prec ) = 0.45890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 14.0409 2.5134 2.5134 2.2353 1.4940 1.4940 0.9544 0.9544 0.6540 0.6540 0.6563 0.6563 0.5309 0.3922 0.3922 0.1239 0.3686 0.3686 0.3141 0.2694 0.2536 0.2417 0.2374 0.1891 0.1961 0.1712 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.53635360 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400189.11161093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38398749 PAW double counting = 61793.34475019 -60169.82052541 entropy T*S EENTRO = 0.01632428 eigenvalues EBANDS = -2346.50406758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47166189 eV energy without entropy = -414.48798617 energy(sigma->0) = -414.47710332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12819 total energy-change (2. order) :-0.9520023E+00 (-0.1631473E-01) number of electron 674.0000007 magnetization 3.6260194 augmentation part 199.8488205 magnetization 3.1008144 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.417262 electrons x Angstroem Tr[quadrupol] -14410.019393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005094 eV added-field ion interaction -32.340455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35864E+00 rms(broyden)= 0.35863E+00 rms(prec ) = 0.37727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 14.3029 2.4793 2.4793 2.1851 1.5298 1.5298 0.9340 0.9340 0.6537 0.6537 0.6507 0.6507 0.5699 0.4083 0.4083 0.3912 0.3912 0.1239 0.3566 0.3150 0.3150 0.2556 0.2468 0.2373 0.1891 0.1962 0.1717 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.30665413 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400237.76036145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47014559 PAW double counting = 61776.02107014 -60152.74153389 entropy T*S EENTRO = 0.00693892 eigenvalues EBANDS = -2278.40970412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42366421 eV energy without entropy = -415.43060313 energy(sigma->0) = -415.42597718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10425 total energy-change (2. order) :-0.1464227E+00 (-0.1337856E-02) number of electron 674.0000007 magnetization 4.5721120 augmentation part 199.8620700 magnetization 4.0957790 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.395793 electrons x Angstroem Tr[quadrupol] -14409.952063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004583 eV added-field ion interaction -34.219221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33249E+00 rms(broyden)= 0.33249E+00 rms(prec ) = 0.35866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 15.4296 2.5924 2.5924 2.0359 1.6799 1.6799 0.9230 0.9230 0.8745 0.8745 0.6543 0.6543 0.5786 0.5786 0.5952 0.3914 0.3914 0.4110 0.1239 0.3419 0.3117 0.2703 0.2536 0.2468 0.2371 0.1891 0.1962 0.1716 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.42839806 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400236.03226611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29599268 PAW double counting = 61799.11549218 -60176.10890651 entropy T*S EENTRO = 0.00593196 eigenvalues EBANDS = -2277.95785562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57008688 eV energy without entropy = -415.57601884 energy(sigma->0) = -415.57206420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.4448896E+00 (-0.4695522E-02) number of electron 674.0000007 magnetization 3.8195408 augmentation part 199.9085327 magnetization 3.2044363 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.392827 electrons x Angstroem Tr[quadrupol] -14409.678609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004515 eV added-field ion interaction -35.134782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28823E+00 rms(broyden)= 0.28822E+00 rms(prec ) = 0.31477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 17.2433 2.6041 2.6041 1.9724 1.9724 1.6589 1.1125 1.1125 0.8645 0.8645 0.6540 0.6540 0.5769 0.5769 0.5316 0.5316 0.3913 0.3913 0.1239 0.3487 0.3066 0.3066 0.2547 0.2480 0.2364 0.2315 0.1891 0.1962 0.1717 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.51290547 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400223.51658437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72418944 PAW double counting = 61848.85829421 -60226.49369080 entropy T*S EENTRO = 0.00644893 eigenvalues EBANDS = -2288.78966582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01497647 eV energy without entropy = -416.02142540 energy(sigma->0) = -416.01712612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11905 total energy-change (2. order) :-0.3838050E+00 (-0.4594646E-02) number of electron 674.0000007 magnetization 2.8420970 augmentation part 199.9685274 magnetization 2.3610584 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.463164 electrons x Angstroem Tr[quadrupol] -14410.286392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006276 eV added-field ion interaction -41.425793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25238E+00 rms(broyden)= 0.25237E+00 rms(prec ) = 0.27980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 18.3265 2.5411 2.5411 2.1119 2.1119 1.5220 1.1879 1.1879 0.8674 0.8674 0.6539 0.6539 0.6094 0.6094 0.5186 0.5186 0.3911 0.3911 0.1239 0.3561 0.3561 0.3123 0.2685 0.2552 0.2460 0.2374 0.1962 0.1716 0.1891 0.1770 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.22013324 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400220.67578428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16603835 PAW double counting = 61881.13858151 -60259.40933121 entropy T*S EENTRO = 0.00450532 eigenvalues EBANDS = -2284.52605087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39878147 eV energy without entropy = -416.40328680 energy(sigma->0) = -416.40028325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.1412392E+00 (-0.1728590E-02) number of electron 674.0000007 magnetization 2.0942743 augmentation part 199.9980891 magnetization 1.8035857 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.501471 electrons x Angstroem Tr[quadrupol] -14410.742230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007357 eV added-field ion interaction -44.852029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19521E+00 rms(broyden)= 0.19521E+00 rms(prec ) = 0.22567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 19.9596 2.4274 2.4274 2.2255 2.2255 1.4632 1.3370 1.3370 0.9110 0.9110 0.6546 0.6546 0.6695 0.6695 0.5812 0.5093 0.5093 0.3908 0.3908 0.3620 0.1239 0.3085 0.3085 0.2562 0.2372 0.2511 0.2453 0.1962 0.1891 0.1770 0.1715 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.79281610 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400219.29568222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90886110 PAW double counting = 61887.76405847 -60266.29181875 entropy T*S EENTRO = 0.00428205 eigenvalues EBANDS = -2282.10566393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54002072 eV energy without entropy = -416.54430277 energy(sigma->0) = -416.54144807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.1847937E+00 (-0.1362774E-02) number of electron 674.0000007 magnetization 1.7622636 augmentation part 200.0393663 magnetization 1.6170060 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.500431 electrons x Angstroem Tr[quadrupol] -14410.831388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007327 eV added-field ion interaction -43.265887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18422E+00 rms(broyden)= 0.18422E+00 rms(prec ) = 0.22399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 21.0193 2.3569 2.3569 2.2817 2.2817 1.5566 1.4364 1.4364 0.9376 0.9376 0.6553 0.6553 0.7071 0.7071 0.6011 0.5582 0.5582 0.3912 0.3912 0.4020 0.1239 0.3386 0.3068 0.3068 0.2557 0.2474 0.2377 0.2413 0.1891 0.1962 0.1716 0.1770 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.37898891 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400206.75339868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59252425 PAW double counting = 61890.38107076 -60269.10113831 entropy T*S EENTRO = 0.00388024 eigenvalues EBANDS = -2295.90986806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72481443 eV energy without entropy = -416.72869467 energy(sigma->0) = -416.72610784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10961 total energy-change (2. order) :-0.8817697E-01 (-0.1389178E-02) number of electron 674.0000007 magnetization 1.7325999 augmentation part 200.0836600 magnetization 1.6496239 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.455387 electrons x Angstroem Tr[quadrupol] -14410.304903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006067 eV added-field ion interaction -38.012783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16747E+00 rms(broyden)= 0.16746E+00 rms(prec ) = 0.20865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 21.1986 2.3199 2.3199 2.3850 2.3850 1.7439 1.4110 1.4110 0.9834 0.9834 0.7886 0.7886 0.6550 0.6550 0.5805 0.5805 0.5253 0.5253 0.3912 0.3912 0.1239 0.3447 0.3309 0.3152 0.2828 0.2555 0.2460 0.2375 0.2416 0.1891 0.1962 0.1716 0.1771 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.63335253 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400182.42797765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35941805 PAW double counting = 61891.62594193 -60270.46283704 entropy T*S EENTRO = 0.00241489 eigenvalues EBANDS = -2325.22643057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81299140 eV energy without entropy = -416.81540628 energy(sigma->0) = -416.81379636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) :-0.5360659E-01 (-0.8496353E-03) number of electron 674.0000007 magnetization 1.8467925 augmentation part 200.1016206 magnetization 1.7526322 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.396746 electrons x Angstroem Tr[quadrupol] -14409.552105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004605 eV added-field ion interaction -31.934113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14299E+00 rms(broyden)= 0.14299E+00 rms(prec ) = 0.17708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 21.2746 2.5013 2.5013 2.3017 2.3017 1.9721 1.3523 1.3523 1.0689 1.0689 0.8387 0.8387 0.6545 0.6545 0.5840 0.5840 0.5311 0.5311 0.3910 0.3910 0.3796 0.3608 0.1239 0.3072 0.3006 0.2641 0.2542 0.2471 0.2373 0.2373 0.1891 0.1962 0.1770 0.1716 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.71348467 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400158.87527989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21694805 PAW double counting = 61893.08010650 -60271.91464524 entropy T*S EENTRO = 0.00322900 eigenvalues EBANDS = -2354.77356755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86659798 eV energy without entropy = -416.86982699 energy(sigma->0) = -416.86767432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.1058250E+00 (-0.8022077E-03) number of electron 674.0000007 magnetization 1.9368754 augmentation part 200.1196814 magnetization 1.7904758 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.322076 electrons x Angstroem Tr[quadrupol] -14408.838363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003035 eV added-field ion interaction -18.236219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11720E+00 rms(broyden)= 0.11720E+00 rms(prec ) = 0.14076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 21.4025 2.6143 2.6143 2.2946 2.2946 2.2276 1.2808 1.2808 1.1679 1.1679 0.8624 0.8624 0.6544 0.6544 0.5866 0.5866 0.5244 0.5244 0.5137 0.3910 0.3910 0.1239 0.3606 0.3160 0.3160 0.2948 0.2554 0.2471 0.2379 0.2400 0.1962 0.1891 0.1717 0.1770 0.1841 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.41294830 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400131.96358555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02529020 PAW double counting = 61895.44407108 -60274.26063232 entropy T*S EENTRO = 0.00187751 eigenvalues EBANDS = -2395.31551865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97242296 eV energy without entropy = -416.97430047 energy(sigma->0) = -416.97304880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.1174936E+00 (-0.6699574E-03) number of electron 674.0000007 magnetization 2.0043529 augmentation part 200.1367705 magnetization 1.8117841 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.245076 electrons x Angstroem Tr[quadrupol] -14407.694660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001757 eV added-field ion interaction -15.338861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90119E-01 rms(broyden)= 0.90117E-01 rms(prec ) = 0.10357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 21.6042 2.7124 2.7124 2.5358 2.2938 2.2938 1.3275 1.3275 1.1838 1.1838 0.8628 0.8628 0.6546 0.6546 0.6152 0.6152 0.5677 0.5677 0.5777 0.3911 0.3911 0.3907 0.1239 0.3471 0.3078 0.3078 0.2708 0.2556 0.2460 0.2377 0.2405 0.1891 0.1962 0.1770 0.1716 0.1659 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.31158390 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400104.95702444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82414802 PAW double counting = 61898.53323178 -60277.34664574 entropy T*S EENTRO = 0.00249889 eigenvalues EBANDS = -2425.14083548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08991661 eV energy without entropy = -417.09241549 energy(sigma->0) = -417.09074957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.1443627E+00 (-0.7108064E-03) number of electron 674.0000007 magnetization 1.8976737 augmentation part 200.1588521 magnetization 1.6512498 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.144623 electrons x Angstroem Tr[quadrupol] -14406.371570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction -7.757181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72365E-01 rms(broyden)= 0.72363E-01 rms(prec ) = 0.78451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 21.7032 2.8855 2.8855 2.4689 2.2942 2.2942 1.4602 1.4602 1.1523 1.1523 0.8491 0.8491 0.6548 0.6548 0.7006 0.7006 0.5831 0.5831 0.5249 0.5249 0.3911 0.3911 0.1239 0.3595 0.3362 0.3093 0.3043 0.2666 0.2550 0.2469 0.2384 0.2384 0.1962 0.1891 0.1770 0.1716 0.1670 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89440924 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400072.73124654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58322081 PAW double counting = 61903.73190543 -60282.56920959 entropy T*S EENTRO = 0.00232208 eigenvalues EBANDS = -2464.82880722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23427932 eV energy without entropy = -417.23660140 energy(sigma->0) = -417.23505334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10773 total energy-change (2. order) :-0.8209760E-01 (-0.3198460E-03) number of electron 674.0000007 magnetization 1.6264505 augmentation part 200.1709686 magnetization 1.3664582 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.083748 electrons x Angstroem Tr[quadrupol] -14405.432134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -4.242129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59298E-01 rms(broyden)= 0.59297E-01 rms(prec ) = 0.61478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 21.7252 3.3881 3.3881 2.3081 2.3081 1.8619 1.8099 1.8099 1.1953 1.1953 0.8413 0.8413 0.8504 0.8504 0.6546 0.6546 0.5962 0.5962 0.5689 0.5689 0.3911 0.3911 0.4030 0.1239 0.3435 0.3124 0.3124 0.2965 0.2561 0.2488 0.2488 0.2384 0.2384 0.1891 0.1962 0.1770 0.1716 0.1670 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.40986813 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400051.78479729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44099090 PAW double counting = 61908.92553783 -60287.79593993 entropy T*S EENTRO = 0.00226284 eigenvalues EBANDS = -2489.19742586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31637692 eV energy without entropy = -417.31863976 energy(sigma->0) = -417.31713120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12496 total energy-change (2. order) :-0.1114657E-01 (-0.1005277E-02) number of electron 674.0000007 magnetization 1.1290233 augmentation part 200.1926951 magnetization 0.8610178 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.042608 electrons x Angstroem Tr[quadrupol] -14403.381008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.395496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56635E-01 rms(broyden)= 0.56631E-01 rms(prec ) = 0.60656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 21.9380 4.0186 3.4621 2.3250 2.3250 2.2926 2.2926 1.4802 1.2597 1.2597 0.8907 0.8907 0.8442 0.8442 0.6547 0.6547 0.6292 0.6292 0.5601 0.5601 0.5404 0.3911 0.3911 0.1239 0.3576 0.3576 0.3089 0.3089 0.2863 0.2557 0.2470 0.2470 0.2384 0.2384 0.1962 0.1891 0.1770 0.1716 0.1670 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04764573 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -400007.97743176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31582010 PAW double counting = 61925.73943277 -60304.72424562 entropy T*S EENTRO = 0.00189578 eigenvalues EBANDS = -2538.41376695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32752349 eV energy without entropy = -417.32941927 energy(sigma->0) = -417.32815542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) :-0.8399606E-02 (-0.6954847E-03) number of electron 674.0000007 magnetization 0.5776051 augmentation part 200.2076087 magnetization 0.3772382 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.115511 electrons x Angstroem Tr[quadrupol] -14401.841732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction 3.438557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52231E-01 rms(broyden)= 0.52229E-01 rms(prec ) = 0.60105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 22.4117 5.7453 2.6810 2.6810 2.3309 2.3309 2.4668 1.4937 1.2994 1.2994 0.9463 0.9463 0.8543 0.8543 0.6547 0.6547 0.8054 0.5962 0.5962 0.5657 0.5657 0.3911 0.3911 0.4058 0.1239 0.3478 0.3478 0.3071 0.3071 0.2782 0.2556 0.2451 0.2451 0.2382 0.2382 0.1962 0.1891 0.1770 0.1716 0.1670 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09036886 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399975.02004312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23205412 PAW double counting = 61937.05859141 -60316.13227752 entropy T*S EENTRO = 0.00136575 eigenvalues EBANDS = -2573.24910906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33592309 eV energy without entropy = -417.33728885 energy(sigma->0) = -417.33637835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) :-0.1067420E+00 (-0.5591119E-03) number of electron 674.0000007 magnetization 0.3355504 augmentation part 200.2126024 magnetization 0.2555232 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.131757 electrons x Angstroem Tr[quadrupol] -14401.332202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction 3.529061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30513E-01 rms(broyden)= 0.30510E-01 rms(prec ) = 0.32231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 22.6382 6.2730 2.6506 2.6506 2.3309 2.3309 2.3995 1.3038 1.3038 1.3347 1.1706 0.9933 0.9933 0.8548 0.8548 0.6547 0.6547 0.5669 0.5669 0.5932 0.5932 0.5547 0.3911 0.3911 0.3863 0.1239 0.3528 0.3216 0.3061 0.3061 0.2772 0.2556 0.2452 0.2452 0.2383 0.2383 0.1962 0.1891 0.1770 0.1716 0.1670 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18075503 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.07141998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10583653 PAW double counting = 61936.32130483 -60315.40170890 entropy T*S EENTRO = 0.00141964 eigenvalues EBANDS = -2585.26197875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44266513 eV energy without entropy = -417.44408477 energy(sigma->0) = -417.44313835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.8453377E-01 (-0.3637616E-03) number of electron 674.0000007 magnetization 0.1920399 augmentation part 200.2113539 magnetization 0.1686644 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.130114 electrons x Angstroem Tr[quadrupol] -14401.215344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction 3.485036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28564E-01 rms(broyden)= 0.28563E-01 rms(prec ) = 0.35553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 22.6881 6.9919 2.3312 2.3312 2.5721 2.5721 2.4434 1.6369 1.6369 1.2749 1.2749 0.9580 0.9580 0.8539 0.8539 0.6547 0.6547 0.6364 0.6085 0.6085 0.5659 0.5659 0.4682 0.3911 0.3911 0.1239 0.3678 0.3544 0.3123 0.3123 0.3022 0.2738 0.2556 0.2452 0.2452 0.2382 0.2382 0.1962 0.1891 0.1770 0.1716 0.1670 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13674351 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399961.00784159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03113039 PAW double counting = 61934.65859643 -60313.72596070 entropy T*S EENTRO = 0.00142425 eigenvalues EBANDS = -2587.30441766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52719890 eV energy without entropy = -417.52862315 energy(sigma->0) = -417.52767365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.5492366E-01 (-0.3478489E-03) number of electron 674.0000007 magnetization 0.1714307 augmentation part 200.2072512 magnetization 0.1695174 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.135642 electrons x Angstroem Tr[quadrupol] -14400.841679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 3.633117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19595E-01 rms(broyden)= 0.19594E-01 rms(prec ) = 0.22047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 22.7221 8.3502 2.6463 2.6463 2.3332 2.3332 2.2788 2.2788 1.7060 1.2620 1.2620 1.0236 1.0236 0.8517 0.8517 0.6547 0.6547 0.7151 0.7151 0.5643 0.5643 0.5646 0.5646 0.3911 0.3911 0.3895 0.1239 0.3659 0.3416 0.3081 0.3081 0.2989 0.2718 0.2555 0.2450 0.2450 0.2382 0.2382 0.1962 0.1891 0.1770 0.1716 0.1670 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28478079 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399955.32685742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98430023 PAW double counting = 61935.61249954 -60314.66330633 entropy T*S EENTRO = 0.00126266 eigenvalues EBANDS = -2593.15792850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58212257 eV energy without entropy = -417.58338522 energy(sigma->0) = -417.58254345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11790 total energy-change (2. order) :-0.5714441E-01 (-0.3390495E-03) number of electron 674.0000007 magnetization 0.1516411 augmentation part 200.2022974 magnetization 0.1490643 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.142280 electrons x Angstroem Tr[quadrupol] -14400.402495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction 4.235427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20056E-01 rms(broyden)= 0.20056E-01 rms(prec ) = 0.21809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 22.9728 7.7398 2.8589 2.2251 2.2251 2.0042 2.0042 1.8938 1.1747 1.1747 0.8628 0.8628 0.8098 0.8098 0.6420 0.5701 0.5701 0.5640 0.5640 0.5037 0.4531 0.3812 0.3812 0.1298 0.3371 0.1647 0.1670 0.1723 0.1768 0.1924 0.1975 0.2970 0.2970 0.3009 0.2933 0.2700 0.2459 0.2445 0.2385 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88703697 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399948.62639842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93415841 PAW double counting = 61936.87700345 -60315.90965545 entropy T*S EENTRO = 0.00122706 eigenvalues EBANDS = -2600.48576546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63926697 eV energy without entropy = -417.64049403 energy(sigma->0) = -417.63967599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.2817225E-03 (-0.8382374E-04) number of electron 674.0000007 magnetization 0.0771017 augmentation part 200.1936424 magnetization 0.0815113 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.121185 electrons x Angstroem Tr[quadrupol] -14400.642488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 3.969043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12205E-01 rms(broyden)= 0.12204E-01 rms(prec ) = 0.13092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 22.9977 8.9187 2.8749 2.2539 2.2539 2.2275 2.2275 1.2401 1.2401 1.2825 1.1188 0.8594 0.8594 0.7603 0.7459 0.7459 0.5802 0.5802 0.5570 0.5570 0.5004 0.1258 0.3855 0.3855 0.3625 0.1647 0.1670 0.1723 0.1769 0.1918 0.1971 0.3147 0.2980 0.2980 0.2982 0.2771 0.2630 0.2467 0.2433 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.62081589 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399955.39753051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95854176 PAW double counting = 61929.66705534 -60308.62750683 entropy T*S EENTRO = 0.00130750 eigenvalues EBANDS = -2593.54535831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63954870 eV energy without entropy = -417.64085619 energy(sigma->0) = -417.63998453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.4197944E-01 (-0.9186614E-04) number of electron 674.0000007 magnetization 0.0083193 augmentation part 200.1891539 magnetization 0.0161024 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.113946 electrons x Angstroem Tr[quadrupol] -14400.552637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction 4.071905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11665E-01 rms(broyden)= 0.11665E-01 rms(prec ) = 0.15163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 23.0498 9.5985 2.8773 2.2470 2.2470 2.3620 2.3620 1.4737 1.4737 1.2140 1.2140 0.8566 0.8566 0.7919 0.7919 0.6523 0.5736 0.5736 0.5715 0.5715 0.4995 0.4995 0.1305 0.3829 0.3829 0.3575 0.1646 0.1670 0.1724 0.1769 0.1920 0.1971 0.3002 0.3002 0.3016 0.2981 0.2723 0.2507 0.2465 0.2440 0.2387 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72372732 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399954.42489179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91971984 PAW double counting = 61928.82098652 -60307.77019815 entropy T*S EENTRO = 0.00135111 eigenvalues EBANDS = -2594.63534944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68152813 eV energy without entropy = -417.68287924 energy(sigma->0) = -417.68197850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11089 total energy-change (2. order) :-0.4338491E-01 (-0.6306303E-04) number of electron 674.0000007 magnetization -0.0475563 augmentation part 200.1875911 magnetization -0.0347579 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.108888 electrons x Angstroem Tr[quadrupol] -14400.697125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction 7.789742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97685E-02 rms(broyden)= 0.97682E-02 rms(prec ) = 0.13086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 23.1306 10.0623 2.8896 2.2330 2.2330 2.4706 2.4706 1.6706 1.6706 1.2099 1.2099 0.8607 0.8607 0.8365 0.8365 0.6791 0.6791 0.5762 0.5762 0.5528 0.5528 0.4977 0.1305 0.3892 0.3892 0.3610 0.3404 0.1646 0.1670 0.1723 0.1769 0.1920 0.1971 0.3035 0.3035 0.2990 0.2937 0.2715 0.2386 0.2386 0.2500 0.2435 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.44159714 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399954.74336334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87847376 PAW double counting = 61927.41577758 -60306.36309362 entropy T*S EENTRO = 0.00135731 eigenvalues EBANDS = -2598.03878833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72491304 eV energy without entropy = -417.72627036 energy(sigma->0) = -417.72536548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.3633177E-01 (-0.3663283E-04) number of electron 674.0000007 magnetization 0.0221065 augmentation part 200.1894366 magnetization 0.0434118 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.091630 electrons x Angstroem Tr[quadrupol] -14400.650761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 5.188199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15798E-01 rms(broyden)= 0.15798E-01 rms(prec ) = 0.23154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 22.9595 10.5339 2.2688 2.2688 2.8971 2.6228 2.6228 1.6790 1.6790 1.2694 1.2694 0.8584 0.8584 0.9359 0.9359 0.6911 0.6911 0.5964 0.5964 0.5712 0.5712 0.4963 0.4963 0.1257 0.4162 0.3707 0.3707 0.1647 0.1670 0.1723 0.1770 0.1918 0.1969 0.3259 0.3015 0.3015 0.3000 0.2958 0.2717 0.2384 0.2384 0.2434 0.2485 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.84015618 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399955.62267244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84130309 PAW double counting = 61926.04359351 -60305.00320743 entropy T*S EENTRO = 0.00142051 eigenvalues EBANDS = -2594.54496470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76124482 eV energy without entropy = -417.76266532 energy(sigma->0) = -417.76171832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.2362922E-01 (-0.2771305E-04) number of electron 674.0000007 magnetization 0.0917306 augmentation part 200.1899658 magnetization 0.0975180 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.081876 electrons x Angstroem Tr[quadrupol] -14400.670874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 4.391595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13285E-01 rms(broyden)= 0.13285E-01 rms(prec ) = 0.19557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 20.1974 7.2662 2.2020 2.2020 2.5798 2.1699 2.1699 1.6344 1.1484 1.1484 1.0580 0.8422 0.8422 0.7786 0.7786 0.6292 0.5971 0.5971 0.5485 0.5485 0.4713 0.1271 0.4018 0.3924 0.3558 0.1774 0.1643 0.1669 0.1721 0.1967 0.2129 0.3287 0.3026 0.3026 0.2966 0.2721 0.2505 0.2463 0.2402 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04360155 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399956.80019031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81964924 PAW double counting = 61925.95173665 -60304.91808913 entropy T*S EENTRO = 0.00144538 eigenvalues EBANDS = -2592.56615389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78487404 eV energy without entropy = -417.78631942 energy(sigma->0) = -417.78535583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) : 0.1119343E-01 (-0.1950112E-04) number of electron 674.0000007 magnetization -0.0091930 augmentation part 200.1898250 magnetization -0.0184858 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.086091 electrons x Angstroem Tr[quadrupol] -14400.742822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 4.360815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10085E-01 rms(broyden)= 0.10083E-01 rms(prec ) = 0.11330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 20.1577 8.4027 2.2712 2.2712 2.5617 2.4298 2.4298 1.7612 1.1511 1.1511 1.0879 0.8285 0.8285 0.7793 0.7793 0.6599 0.6011 0.6011 0.5213 0.5213 0.5298 0.0620 0.4046 0.3962 0.3513 0.3513 0.1644 0.1668 0.1769 0.1715 0.1965 0.2100 0.3094 0.3094 0.2958 0.2958 0.2718 0.2404 0.2438 0.2438 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01280073 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399958.30228940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83304341 PAW double counting = 61927.13375863 -60306.10394679 entropy T*S EENTRO = 0.00136060 eigenvalues EBANDS = -2591.03153426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77368061 eV energy without entropy = -417.77504121 energy(sigma->0) = -417.77413414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10825 total energy-change (2. order) :-0.1992632E-01 (-0.1718495E-04) number of electron 674.0000007 magnetization -0.0179616 augmentation part 200.1903106 magnetization -0.0117949 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.072500 electrons x Angstroem Tr[quadrupol] -14400.814138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction 3.888696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36975E-02 rms(broyden)= 0.36970E-02 rms(prec ) = 0.39483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 20.1474 9.0263 2.2990 2.2990 2.5315 2.4663 2.4663 1.7839 1.2066 1.2066 1.1174 0.8490 0.8490 0.7815 0.7815 0.7808 0.5923 0.5923 0.5070 0.5070 0.5091 0.5091 0.0632 0.4003 0.4003 0.3722 0.3412 0.1771 0.1712 0.1668 0.1644 0.1965 0.2127 0.3074 0.3074 0.2951 0.2933 0.2719 0.2467 0.2456 0.2431 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54074430 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399959.85687087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81320523 PAW double counting = 61926.10389098 -60305.08296799 entropy T*S EENTRO = 0.00141668 eigenvalues EBANDS = -2588.99615173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79360694 eV energy without entropy = -417.79502362 energy(sigma->0) = -417.79407916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8483 total energy-change (2. order) :-0.3339329E-02 (-0.5892829E-05) number of electron 674.0000007 magnetization 0.0288135 augmentation part 200.1902893 magnetization 0.0342431 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.069687 electrons x Angstroem Tr[quadrupol] -14400.841663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 4.153672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31026E-02 rms(broyden)= 0.31023E-02 rms(prec ) = 0.35330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 20.0436 9.8041 2.2594 2.2594 2.6212 2.6212 2.4130 1.8265 1.1777 1.1777 1.1298 1.1298 0.8334 0.8334 0.8049 0.8049 0.5376 0.5376 0.6199 0.6199 0.5826 0.5826 0.0745 0.4202 0.3979 0.3841 0.3553 0.1644 0.1668 0.1714 0.1772 0.1965 0.2054 0.3221 0.3063 0.3063 0.2922 0.2734 0.2719 0.2399 0.2464 0.2436 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80573199 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399960.18973824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81113494 PAW double counting = 61926.21586501 -60305.19623416 entropy T*S EENTRO = 0.00141097 eigenvalues EBANDS = -2588.92824325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79694626 eV energy without entropy = -417.79835723 energy(sigma->0) = -417.79741659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8901 total energy-change (2. order) :-0.2638609E-02 (-0.8608414E-05) number of electron 674.0000007 magnetization 0.0301478 augmentation part 200.1900150 magnetization 0.0257078 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.067239 electrons x Angstroem Tr[quadrupol] -14400.900525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 4.609627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24990E-02 rms(broyden)= 0.24987E-02 rms(prec ) = 0.27719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 20.0752 10.4568 2.9361 2.2419 2.2419 2.5746 2.4962 1.7781 1.6863 1.1985 1.1985 1.1133 0.8386 0.8386 0.8032 0.7481 0.7481 0.6092 0.6092 0.5348 0.5348 0.5627 0.0749 0.4606 0.3992 0.3911 0.3538 0.3538 0.1644 0.1668 0.1714 0.1772 0.1964 0.2047 0.3201 0.3055 0.3055 0.2927 0.2683 0.2719 0.2465 0.2440 0.2440 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26169674 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399960.99726420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81124447 PAW double counting = 61926.47738778 -60305.45645041 entropy T*S EENTRO = 0.00143973 eigenvalues EBANDS = -2588.58076546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79958487 eV energy without entropy = -417.80102461 energy(sigma->0) = -417.80006479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7848 total energy-change (2. order) :-0.1066415E-02 (-0.3189190E-05) number of electron 674.0000007 magnetization 0.0000503 augmentation part 200.1898963 magnetization -0.0047364 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.064382 electrons x Angstroem Tr[quadrupol] -14400.974608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 5.182101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25508E-02 rms(broyden)= 0.25506E-02 rms(prec ) = 0.31214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 14.0219 10.1814 3.0604 2.1073 2.1073 2.3543 2.0007 1.7856 1.6224 0.9984 0.9984 0.7748 0.7748 0.6765 0.6586 0.6586 0.6112 0.6112 0.5478 0.5478 0.0551 0.4182 0.3902 0.3512 0.3512 0.3558 0.1643 0.1669 0.1715 0.1769 0.2050 0.3204 0.3015 0.2944 0.2718 0.2648 0.2481 0.2384 0.2447 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.83418188 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399961.84838380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81177898 PAW double counting = 61926.46651264 -60305.44519972 entropy T*S EENTRO = 0.00143572 eigenvalues EBANDS = -2588.30410346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80065129 eV energy without entropy = -417.80208701 energy(sigma->0) = -417.80112986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6967 total energy-change (2. order) :-0.5096574E-03 (-0.1546141E-05) number of electron 674.0000007 magnetization -0.0013890 augmentation part 200.1897318 magnetization -0.0007314 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.061095 electrons x Angstroem Tr[quadrupol] -14400.910186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 3.276963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87620E-03 rms(broyden)= 0.87553E-03 rms(prec ) = 0.97765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 14.4384 10.2257 3.5815 2.1185 2.1185 2.2406 2.2406 1.7591 1.7591 1.0085 1.0085 0.7733 0.7733 0.8665 0.6663 0.6663 0.6339 0.5885 0.5885 0.5290 0.5290 0.0562 0.4156 0.3899 0.3541 0.3541 0.1715 0.1669 0.1643 0.1769 0.2032 0.3203 0.3040 0.2945 0.2741 0.2719 0.2347 0.2561 0.2482 0.2424 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92905566 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399962.35793846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81143714 PAW double counting = 61926.27133813 -60305.25007761 entropy T*S EENTRO = 0.00142128 eigenvalues EBANDS = -2585.88952356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80116095 eV energy without entropy = -417.80258222 energy(sigma->0) = -417.80163470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6456 total energy-change (2. order) :-0.5002538E-03 (-0.1064053E-05) number of electron 674.0000007 magnetization -0.0007288 augmentation part 200.1898779 magnetization -0.0000099 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.059848 electrons x Angstroem Tr[quadrupol] -14400.890082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 2.495845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69565E-03 rms(broyden)= 0.69512E-03 rms(prec ) = 0.78611E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 14.4677 10.3558 3.8215 2.1180 2.1180 2.2759 2.2759 1.7586 1.7586 1.2178 0.9858 0.9858 0.7585 0.7585 0.7051 0.6779 0.6779 0.5763 0.5763 0.5417 0.5417 0.0567 0.4308 0.3812 0.3872 0.3546 0.3546 0.1643 0.1670 0.1713 0.1768 0.2037 0.3197 0.2250 0.3036 0.2942 0.2410 0.2439 0.2476 0.2511 0.2712 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14794254 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399962.72249978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81134407 PAW double counting = 61926.17162933 -60305.14972533 entropy T*S EENTRO = 0.00142617 eigenvalues EBANDS = -2584.74490464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80166120 eV energy without entropy = -417.80308737 energy(sigma->0) = -417.80213659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5108 total energy-change (2. order) :-0.2977197E-03 (-0.4748633E-06) number of electron 674.0000007 magnetization -0.0033084 augmentation part 200.1898954 magnetization -0.0028823 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059362 electrons x Angstroem Tr[quadrupol] -14400.889079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.298432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46497E-03 rms(broyden)= 0.46421E-03 rms(prec ) = 0.52741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 14.5233 10.4343 3.9503 2.1246 2.1246 2.3350 2.3350 1.7582 1.7582 1.4593 0.9987 0.9987 0.7758 0.7758 0.7743 0.6840 0.6840 0.5740 0.5740 0.5670 0.5273 0.5273 0.0564 0.4075 0.3918 0.3520 0.3520 0.1643 0.1670 0.1712 0.1767 0.2035 0.3214 0.2251 0.3025 0.2946 0.2821 0.2719 0.2410 0.2440 0.2469 0.2516 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95053171 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399962.89620765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81126127 PAW double counting = 61926.10931594 -60305.08689936 entropy T*S EENTRO = 0.00143274 eigenvalues EBANDS = -2584.37452004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80195892 eV energy without entropy = -417.80339166 energy(sigma->0) = -417.80243650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4277 total energy-change (2. order) :-0.2018453E-03 (-0.2712908E-06) number of electron 674.0000007 magnetization -0.0023214 augmentation part 200.1899173 magnetization -0.0014882 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.058869 electrons x Angstroem Tr[quadrupol] -14400.897405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 2.279348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32337E-03 rms(broyden)= 0.32230E-03 rms(prec ) = 0.36880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 14.6063 10.4317 4.0747 2.1229 2.1229 2.4562 2.4562 1.8427 1.8427 1.4410 0.9902 0.9902 0.9250 0.7630 0.7630 0.6847 0.6847 0.6797 0.5618 0.5618 0.5288 0.5288 0.0563 0.4935 0.3968 0.3968 0.3557 0.3557 0.1643 0.1670 0.1713 0.1766 0.2042 0.3214 0.3027 0.2952 0.2244 0.2800 0.2719 0.2555 0.2409 0.2435 0.2497 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93144940 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.07482249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81132660 PAW double counting = 61926.07179111 -60305.04917763 entropy T*S EENTRO = 0.00143285 eigenvalues EBANDS = -2584.17728707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80216076 eV energy without entropy = -417.80359362 energy(sigma->0) = -417.80263838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3988 total energy-change (2. order) :-0.8847644E-04 (-0.1552151E-06) number of electron 674.0000007 magnetization -0.0012733 augmentation part 200.1899179 magnetization -0.0007597 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.058600 electrons x Angstroem Tr[quadrupol] -14400.911248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 2.443786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41038E-03 rms(broyden)= 0.40954E-03 rms(prec ) = 0.55098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 10.1651 10.1651 4.4282 2.4495 2.4495 2.0415 1.8619 1.1976 1.1976 1.4012 1.0227 1.0227 0.5844 0.5844 0.7615 0.7256 0.7256 0.6563 0.6563 0.5284 0.5284 0.0518 0.4195 0.3821 0.3567 0.1645 0.1669 0.1768 0.1932 0.3331 0.3174 0.2224 0.3011 0.2917 0.2784 0.2715 0.2540 0.2426 0.2426 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09588792 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.19096497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81152105 PAW double counting = 61926.06091431 -60305.03788921 entropy T*S EENTRO = 0.00143094 eigenvalues EBANDS = -2584.22627575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80224924 eV energy without entropy = -417.80368018 energy(sigma->0) = -417.80272622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4313 total energy-change (2. order) :-0.9424484E-04 (-0.1851274E-06) number of electron 674.0000007 magnetization 0.0009334 augmentation part 200.1899016 magnetization 0.0012386 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.057984 electrons x Angstroem Tr[quadrupol] -14400.930694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 2.591088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36379E-03 rms(broyden)= 0.36285E-03 rms(prec ) = 0.51878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 10.1491 10.1491 4.7000 2.5187 2.5187 2.0601 1.8438 1.5437 1.1840 1.1840 1.1690 1.0525 0.5881 0.5881 0.7777 0.7339 0.7339 0.6529 0.6529 0.0528 0.5742 0.4887 0.4887 0.4218 0.3810 0.3563 0.1645 0.1669 0.1768 0.1926 0.3322 0.3115 0.3014 0.2222 0.2909 0.2789 0.2715 0.2533 0.2425 0.2425 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24319223 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.41875418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81180799 PAW double counting = 61926.05664759 -60305.03365766 entropy T*S EENTRO = 0.00143038 eigenvalues EBANDS = -2584.14613629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80234349 eV energy without entropy = -417.80377386 energy(sigma->0) = -417.80282028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.2014219E-04 (-0.6202424E-07) number of electron 674.0000007 magnetization 0.0015152 augmentation part 200.1898740 magnetization 0.0013317 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.057596 electrons x Angstroem Tr[quadrupol] -14400.953864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 2.917438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33669E-03 rms(broyden)= 0.33568E-03 rms(prec ) = 0.48555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 10.2253 10.2253 4.8531 2.5441 2.5441 2.0573 1.7919 1.7448 1.1554 1.1554 1.2615 1.0613 0.5896 0.5896 0.7862 0.7369 0.7369 0.6735 0.6735 0.6434 0.0539 0.5210 0.5210 0.4224 0.3822 0.1645 0.1669 0.1767 0.1924 0.3569 0.2116 0.3348 0.3114 0.3069 0.3069 0.2903 0.2780 0.2715 0.2410 0.2426 0.2513 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.56954350 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.54186664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81201392 PAW double counting = 61926.07732921 -60305.05450013 entropy T*S EENTRO = 0.00143100 eigenvalues EBANDS = -2584.34944095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80236363 eV energy without entropy = -417.80379463 energy(sigma->0) = -417.80284063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2793 total energy-change (2. order) :-0.1320357E-04 (-0.2961712E-07) number of electron 674.0000007 magnetization 0.0008701 augmentation part 200.1898765 magnetization 0.0005712 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.057440 electrons x Angstroem Tr[quadrupol] -14400.965657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 3.080951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21079E-03 rms(broyden)= 0.20917E-03 rms(prec ) = 0.29292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 10.4462 10.4462 4.9041 2.6099 2.6099 2.0565 1.9637 1.7431 1.2087 1.2087 1.3493 1.1147 0.9153 0.5900 0.5900 0.7994 0.7176 0.7176 0.6562 0.6562 0.5723 0.5330 0.5330 0.0597 0.4095 0.3772 0.3560 0.1645 0.1669 0.1763 0.3360 0.1932 0.2029 0.3137 0.3017 0.2912 0.2784 0.2715 0.2296 0.2539 0.2425 0.2446 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.73305728 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.60709672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81208931 PAW double counting = 61926.08294890 -60305.06022658 entropy T*S EENTRO = 0.00143001 eigenvalues EBANDS = -2584.44770550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80237683 eV energy without entropy = -417.80380684 energy(sigma->0) = -417.80285350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2924 total energy-change (2. order) :-0.1079627E-04 (-0.2871072E-07) number of electron 674.0000007 magnetization -0.0001380 augmentation part 200.1898848 magnetization -0.0003148 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.057354 electrons x Angstroem Tr[quadrupol] -14400.976739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 3.247450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82298E-04 rms(broyden)= 0.78038E-04 rms(prec ) = 0.91041E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 10.4734 10.4734 4.8913 3.1110 2.4505 2.2088 2.0659 1.6884 1.4808 1.2032 1.2032 1.2415 0.9445 0.5882 0.5882 0.8112 0.7281 0.7281 0.6855 0.6562 0.6562 0.0551 0.5121 0.5121 0.4449 0.3967 0.3772 0.3546 0.1645 0.1669 0.1760 0.1876 0.1938 0.3357 0.2187 0.3129 0.3017 0.2909 0.2715 0.2778 0.2528 0.2432 0.2432 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89955583 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.65737550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81212619 PAW double counting = 61926.07460223 -60305.05186909 entropy T*S EENTRO = 0.00143280 eigenvalues EBANDS = -2584.56398656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80238763 eV energy without entropy = -417.80382043 energy(sigma->0) = -417.80286523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2743 total energy-change (2. order) :-0.3057910E-05 (-0.2000522E-07) number of electron 674.0000007 magnetization -0.0001380 augmentation part 200.1898848 magnetization -0.0003148 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.057226 electrons x Angstroem Tr[quadrupol] -14400.995216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 3.581648 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23375500 Ewald energy TEWEN = 350095.73249315 -Hartree energ DENC = -399963.68123352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81209683 PAW double counting = 61926.07139482 -60305.04878468 entropy T*S EENTRO = 0.00143164 eigenvalues EBANDS = -2584.87417724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80239069 eV energy without entropy = -417.80382233 energy(sigma->0) = -417.80286790 -------------------------------------------------------------------------------------------------------- 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 -73.9365 2 -73.9327 3 -73.9390 4 -73.9280 5 -73.9385 6 -73.9148 7 -73.9332 8 -73.9380 9 -73.9131 10 -73.9305 11 -73.9292 12 -73.9298 13 -73.9161 14 -73.9250 15 -73.9323 16 -73.9211 17 -74.4429 18 -74.4395 19 -74.4476 20 -74.4331 21 -74.4390 22 -74.4362 23 -74.4391 24 -74.4163 25 -74.4462 26 -74.4510 27 -74.4327 28 -74.4186 29 -74.4581 30 -74.4468 31 -74.4135 32 -74.4521 33 -74.4293 34 -74.4099 35 -74.4475 36 -74.4258 37 -74.4175 38 -74.4262 39 -74.4267 40 -74.4201 41 -74.4295 42 -74.4397 43 -74.4392 44 -74.4280 45 -74.4277 46 -74.4321 47 -74.4301 48 -74.4183 49 -73.9997 50 -73.8902 51 -74.1687 52 -73.9010 53 -73.9130 54 -73.9280 55 -73.9080 56 -73.9383 57 -73.8946 58 -73.9052 59 -73.9213 60 -73.9321 61 -73.9383 62 -73.9195 63 -73.9456 64 -73.9347 65 -41.0890 66 -40.9483 67 -40.0346 68 -40.6154 69 -77.6457 70 -77.1069 71 -76.2316 72 -76.2066 73 -94.4767 E-fermi : -0.2644 XC(G=0): -5.1687 alpha+bet : -5.3785 Fermi energy: -0.2644054963 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1565 1.00000 2 -22.2097 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2072 1.00000 6 -9.8703 1.00000 7 -9.8124 1.00000 8 -9.4529 1.00000 9 -8.5188 1.00000 10 -8.0387 1.00000 11 -8.0346 1.00000 12 -8.0308 1.00000 13 -8.0285 1.00000 14 -8.0237 1.00000 15 -8.0219 1.00000 16 -7.4360 1.00000 17 -7.3614 1.00000 18 -7.3237 1.00000 19 -7.1043 1.00000 20 -7.0987 1.00000 21 -7.0965 1.00000 22 -6.9790 1.00000 23 -6.9578 1.00000 24 -6.9552 1.00000 25 -6.9536 1.00000 26 -6.9474 1.00000 27 -6.9451 1.00000 28 -6.9432 1.00000 29 -6.9406 1.00000 30 -6.9401 1.00000 31 -6.6145 1.00000 32 -6.4952 1.00000 33 -6.4920 1.00000 34 -6.4819 1.00000 35 -6.3179 1.00000 36 -6.2849 1.00000 37 -6.2090 1.00000 38 -6.1999 1.00000 39 -6.1979 1.00000 40 -6.1932 1.00000 41 -6.1919 1.00000 42 -6.1890 1.00000 43 -6.1861 1.00000 44 -6.1850 1.00000 45 -6.1825 1.00000 46 -6.1808 1.00000 47 -6.1796 1.00000 48 -6.1780 1.00000 49 -6.1764 1.00000 50 -6.1746 1.00000 51 -6.1733 1.00000 52 -6.1018 1.00000 53 -6.0962 1.00000 54 -6.0958 1.00000 55 -6.0398 1.00000 56 -6.0383 1.00000 57 -6.0277 1.00000 58 -6.0240 1.00000 59 -6.0220 1.00000 60 -6.0177 1.00000 61 -5.8912 1.00000 62 -5.8412 1.00000 63 -5.8362 1.00000 64 -5.8350 1.00000 65 -5.8286 1.00000 66 -5.8253 1.00000 67 -5.7393 1.00000 68 -5.7094 1.00000 69 -5.7054 1.00000 70 -5.7044 1.00000 71 -5.7009 1.00000 72 -5.7006 1.00000 73 -5.6473 1.00000 74 -5.3632 1.00000 75 -5.3575 1.00000 76 -5.3559 1.00000 77 -5.3544 1.00000 78 -5.3527 1.00000 79 -5.3511 1.00000 80 -5.2853 1.00000 81 -5.2709 1.00000 82 -5.2671 1.00000 83 -5.2166 1.00000 84 -5.1994 1.00000 85 -5.1979 1.00000 86 -5.1964 1.00000 87 -5.1930 1.00000 88 -5.1695 1.00000 89 -5.1622 1.00000 90 -5.1616 1.00000 91 -5.1586 1.00000 92 -5.1559 1.00000 93 -5.1497 1.00000 94 -5.1459 1.00000 95 -4.8726 1.00000 96 -4.7725 1.00000 97 -4.7551 1.00000 98 -4.7524 1.00000 99 -4.7463 1.00000 100 -4.7432 1.00000 101 -4.7203 1.00000 102 -4.6981 1.00000 103 -4.6976 1.00000 104 -4.6941 1.00000 105 -4.6919 1.00000 106 -4.6896 1.00000 107 -4.6853 1.00000 108 -4.6829 1.00000 109 -4.6809 1.00000 110 -4.6789 1.00000 111 -4.6741 1.00000 112 -4.6675 1.00000 113 -4.6209 1.00000 114 -4.5586 1.00000 115 -4.5503 1.00000 116 -4.5491 1.00000 117 -4.5445 1.00000 118 -4.5424 1.00000 119 -4.4743 1.00000 120 -4.3018 1.00000 121 -4.2724 1.00000 122 -4.2672 1.00000 123 -4.2654 1.00000 124 -4.2588 1.00000 125 -4.2517 1.00000 126 -4.2514 1.00000 127 -4.2460 1.00000 128 -4.2420 1.00000 129 -4.1889 1.00000 130 -4.1715 1.00000 131 -4.1669 1.00000 132 -4.1553 1.00000 133 -4.1242 1.00000 134 -4.1078 1.00000 135 -4.1005 1.00000 136 -4.0957 1.00000 137 -4.0911 1.00000 138 -4.0883 1.00000 139 -4.0455 1.00000 140 -3.9650 1.00000 141 -3.9566 1.00000 142 -3.9508 1.00000 143 -3.9499 1.00000 144 -3.9458 1.00000 145 -3.9333 1.00000 146 -3.9305 1.00000 147 -3.9293 1.00000 148 -3.9177 1.00000 149 -3.8204 1.00000 150 -3.8191 1.00000 151 -3.7293 1.00000 152 -3.7238 1.00000 153 -3.7210 1.00000 154 -3.7177 1.00000 155 -3.7116 1.00000 156 -3.7017 1.00000 157 -3.6304 1.00000 158 -3.6235 1.00000 159 -3.6207 1.00000 160 -3.5325 1.00000 161 -3.4836 1.00000 162 -3.4734 1.00000 163 -3.4714 1.00000 164 -3.4688 1.00000 165 -3.4668 1.00000 166 -3.4569 1.00000 167 -3.3969 1.00000 168 -3.3857 1.00000 169 -3.3734 1.00000 170 -3.3712 1.00000 171 -3.3614 1.00000 172 -3.3565 1.00000 173 -3.3534 1.00000 174 -3.3511 1.00000 175 -3.3107 1.00000 176 -3.3002 1.00000 177 -3.2939 1.00000 178 -3.2838 1.00000 179 -3.2788 1.00000 180 -3.2774 1.00000 181 -3.2754 1.00000 182 -3.2728 1.00000 183 -3.2716 1.00000 184 -3.2684 1.00000 185 -3.2659 1.00000 186 -3.2643 1.00000 187 -3.2602 1.00000 188 -3.2562 1.00000 189 -3.2537 1.00000 190 -3.2521 1.00000 191 -3.2466 1.00000 192 -3.2407 1.00000 193 -3.2395 1.00000 194 -3.2285 1.00000 195 -3.1399 1.00000 196 -3.1375 1.00000 197 -3.1323 1.00000 198 -3.1303 1.00000 199 -3.1258 1.00000 200 -3.1215 1.00000 201 -3.0865 1.00000 202 -3.0776 1.00000 203 -3.0716 1.00000 204 -3.0574 1.00000 205 -3.0529 1.00000 206 -3.0357 1.00000 207 -3.0139 1.00000 208 -2.9978 1.00000 209 -2.9765 1.00000 210 -2.9746 1.00000 211 -2.9636 1.00000 212 -2.9527 1.00000 213 -2.9487 1.00000 214 -2.9413 1.00000 215 -2.9343 1.00000 216 -2.9230 1.00000 217 -2.8407 1.00000 218 -2.5684 1.00000 219 -2.5640 1.00000 220 -2.5630 1.00000 221 -2.5602 1.00000 222 -2.5552 1.00000 223 -2.5518 1.00000 224 -2.5001 1.00000 225 -2.4975 1.00000 226 -2.4971 1.00000 227 -2.4930 1.00000 228 -2.4911 1.00000 229 -2.4887 1.00000 230 -2.4532 1.00000 231 -2.4506 1.00000 232 -2.4458 1.00000 233 -2.3832 1.00000 234 -2.3757 1.00000 235 -2.3535 1.00000 236 -2.3021 1.00000 237 -2.2989 1.00000 238 -2.2957 1.00000 239 -2.2904 1.00000 240 -2.2887 1.00000 241 -2.2776 1.00000 242 -2.2326 1.00000 243 -2.2062 1.00000 244 -2.2014 1.00000 245 -2.2006 1.00000 246 -2.1958 1.00000 247 -2.1113 1.00000 248 -2.0611 1.00000 249 -1.9296 1.00000 250 -1.9209 1.00000 251 -1.9187 1.00000 252 -1.9001 1.00000 253 -1.8986 1.00000 254 -1.8963 1.00000 255 -1.8503 1.00000 256 -1.8415 1.00000 257 -1.8399 1.00000 258 -1.8250 1.00000 259 -1.8181 1.00000 260 -1.8149 1.00000 261 -1.8121 1.00000 262 -1.8079 1.00000 263 -1.7813 1.00000 264 -1.7804 1.00000 265 -1.7777 1.00000 266 -1.7759 1.00000 267 -1.7736 1.00000 268 -1.7652 1.00000 269 -1.6260 1.00000 270 -1.6193 1.00000 271 -1.6172 1.00000 272 -1.6018 1.00000 273 -1.5921 1.00000 274 -1.5884 1.00000 275 -1.5537 1.00000 276 -1.5480 1.00000 277 -1.5357 1.00000 278 -1.5307 1.00000 279 -1.5205 1.00000 280 -1.5024 1.00000 281 -1.4875 1.00000 282 -1.4800 1.00000 283 -1.4773 1.00000 284 -1.4730 1.00000 285 -1.4657 1.00000 286 -1.4586 1.00000 287 -1.4529 1.00000 288 -1.3424 1.00000 289 -1.3374 1.00000 290 -1.3278 1.00000 291 -1.3224 1.00000 292 -1.3193 1.00000 293 -1.3168 1.00000 294 -1.3017 1.00000 295 -1.2215 1.00000 296 -1.2161 1.00000 297 -1.2073 1.00000 298 -1.0346 1.00000 299 -1.0310 1.00000 300 -0.9991 1.00000 301 -0.8282 1.00000 302 -0.8192 1.00000 303 -0.8032 1.00000 304 -0.7976 1.00000 305 -0.7936 1.00000 306 -0.7910 1.00000 307 -0.7440 1.00000 308 -0.7416 1.00000 309 -0.7069 1.00000 310 -0.6094 1.00000 311 -0.6030 1.00000 312 -0.6016 1.00000 313 -0.5924 1.00000 314 -0.5868 1.00000 315 -0.5321 1.00000 316 -0.4933 1.00000 317 -0.4835 1.00000 318 -0.4309 1.00001 319 -0.4019 1.00035 320 -0.3996 1.00044 321 -0.3935 1.00080 322 -0.2928 0.90479 323 -0.2888 0.86292 324 -0.2434 0.17694 325 -0.2391 0.12679 326 -0.2293 0.03951 327 -0.2247 0.01144 328 -0.2221 -0.00083 329 -0.2188 -0.01360 330 -0.2175 -0.01757 331 -0.2160 -0.02139 332 -0.2137 -0.02661 333 -0.2128 -0.02820 334 -0.2083 -0.03360 335 -0.1925 -0.03033 336 -0.1654 -0.00854 337 -0.1635 -0.00752 338 -0.1620 -0.00683 339 -0.0235 -0.00000 340 -0.0093 -0.00000 341 -0.0062 -0.00000 342 -0.0002 -0.00000 343 0.0117 -0.00000 344 0.0144 -0.00000 345 0.0153 -0.00000 346 0.0184 -0.00000 347 0.0333 -0.00000 348 0.0342 -0.00000 349 0.0355 -0.00000 350 0.0409 -0.00000 351 0.0429 -0.00000 352 0.0452 -0.00000 353 0.1603 -0.00000 354 0.3055 -0.00000 355 0.3104 -0.00000 356 0.3165 -0.00000 357 0.3364 -0.00000 358 0.3376 -0.00000 359 0.3420 -0.00000 360 0.4319 -0.00000 361 0.6777 -0.00000 362 0.6834 -0.00000 363 0.7236 -0.00000 364 1.6345 0.00000 365 1.7959 0.00000 366 1.7974 0.00000 367 1.7999 0.00000 368 1.8020 0.00000 369 1.8025 0.00000 370 1.8036 0.00000 371 2.0670 0.00000 372 2.0805 0.00000 373 2.1044 0.00000 374 2.1111 0.00000 375 2.1214 0.00000 376 2.1288 0.00000 377 2.1349 0.00000 378 2.1438 0.00000 379 2.2790 0.00000 380 2.3182 0.00000 381 2.3209 0.00000 382 2.3313 0.00000 383 2.3352 0.00000 384 2.3457 0.00000 385 2.3740 0.00000 386 2.4661 0.00000 387 2.4716 0.00000 388 2.4970 0.00000 389 2.8092 0.00000 390 2.8144 0.00000 391 2.8215 0.00000 392 3.4101 0.00000 393 3.4354 0.00000 394 3.4437 0.00000 395 3.4495 0.00000 396 3.4753 0.00000 397 3.5387 0.00000 398 4.1940 0.00000 399 4.2709 0.00000 400 4.3252 0.00000 401 4.4189 0.00000 402 4.4340 0.00000 403 4.5277 0.00000 404 4.7536 0.00000 405 5.1492 0.00000 406 5.2321 0.00000 407 5.2448 0.00000 408 5.2752 0.00000 409 5.2926 0.00000 410 5.3175 0.00000 411 5.3680 0.00000 412 5.4056 0.00000 413 5.5510 0.00000 414 5.5549 0.00000 415 5.6710 0.00000 416 5.7534 0.00000 417 5.7969 0.00000 418 5.8288 0.00000 419 5.8606 0.00000 420 5.9590 0.00000 421 5.9763 0.00000 422 6.0389 0.00000 423 6.1342 0.00000 424 6.2405 0.00000 425 6.3131 0.00000 426 6.3348 0.00000 427 6.3756 0.00000 428 6.3878 0.00000 429 6.4553 0.00000 430 6.5618 0.00000 431 6.7124 0.00000 432 6.8199 0.00000 433 6.8352 0.00000 434 6.8805 0.00000 435 6.8977 0.00000 436 7.0347 0.00000 437 7.0538 0.00000 438 7.1002 0.00000 439 7.1103 0.00000 440 7.1352 0.00000 441 7.1581 0.00000 442 7.1951 0.00000 443 7.2220 0.00000 444 7.2961 0.00000 445 7.3607 0.00000 446 7.4063 0.00000 447 7.4229 0.00000 448 7.5062 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1564 1.00000 2 -22.2095 1.00000 3 -21.5072 1.00000 4 -20.6986 1.00000 5 -10.2070 1.00000 6 -9.8128 1.00000 7 -9.6265 1.00000 8 -9.4526 1.00000 9 -8.9464 1.00000 10 -8.3374 1.00000 11 -8.3348 1.00000 12 -8.2789 1.00000 13 -7.6473 1.00000 14 -7.4513 1.00000 15 -7.4448 1.00000 16 -7.3716 1.00000 17 -7.3132 1.00000 18 -7.1467 1.00000 19 -7.1212 1.00000 20 -7.1151 1.00000 21 -7.1069 1.00000 22 -7.0996 1.00000 23 -6.9326 1.00000 24 -6.9279 1.00000 25 -6.8727 1.00000 26 -6.7721 1.00000 27 -6.7688 1.00000 28 -6.7434 1.00000 29 -6.7077 1.00000 30 -6.7036 1.00000 31 -6.6526 1.00000 32 -6.6061 1.00000 33 -6.5764 1.00000 34 -6.5620 1.00000 35 -6.4881 1.00000 36 -6.4838 1.00000 37 -6.4764 1.00000 38 -6.3807 1.00000 39 -6.3695 1.00000 40 -6.3668 1.00000 41 -6.3447 1.00000 42 -6.3413 1.00000 43 -6.3155 1.00000 44 -6.2837 1.00000 45 -6.2365 1.00000 46 -6.2310 1.00000 47 -6.2203 1.00000 48 -6.1880 1.00000 49 -6.1310 1.00000 50 -6.1269 1.00000 51 -6.0589 1.00000 52 -6.0573 1.00000 53 -6.0408 1.00000 54 -6.0313 1.00000 55 -6.0176 1.00000 56 -6.0156 1.00000 57 -6.0014 1.00000 58 -5.9883 1.00000 59 -5.9723 1.00000 60 -5.9697 1.00000 61 -5.9646 1.00000 62 -5.9568 1.00000 63 -5.9517 1.00000 64 -5.9489 1.00000 65 -5.8854 1.00000 66 -5.8802 1.00000 67 -5.8179 1.00000 68 -5.7964 1.00000 69 -5.7679 1.00000 70 -5.7403 1.00000 71 -5.7030 1.00000 72 -5.6720 1.00000 73 -5.6278 1.00000 74 -5.6195 1.00000 75 -5.6168 1.00000 76 -5.5640 1.00000 77 -5.5400 1.00000 78 -5.5338 1.00000 79 -5.4254 1.00000 80 -5.4221 1.00000 81 -5.3160 1.00000 82 -5.3085 1.00000 83 -5.2487 1.00000 84 -5.2448 1.00000 85 -5.2165 1.00000 86 -5.1990 1.00000 87 -5.1867 1.00000 88 -5.0981 1.00000 89 -5.0944 1.00000 90 -5.0775 1.00000 91 -5.0730 1.00000 92 -5.0397 1.00000 93 -5.0212 1.00000 94 -5.0138 1.00000 95 -5.0042 1.00000 96 -4.9672 1.00000 97 -4.9133 1.00000 98 -4.9042 1.00000 99 -4.8708 1.00000 100 -4.8442 1.00000 101 -4.8149 1.00000 102 -4.8000 1.00000 103 -4.7917 1.00000 104 -4.7633 1.00000 105 -4.7561 1.00000 106 -4.7332 1.00000 107 -4.7259 1.00000 108 -4.6925 1.00000 109 -4.6441 1.00000 110 -4.6313 1.00000 111 -4.6078 1.00000 112 -4.5867 1.00000 113 -4.5761 1.00000 114 -4.5586 1.00000 115 -4.5218 1.00000 116 -4.5112 1.00000 117 -4.4714 1.00000 118 -4.3887 1.00000 119 -4.3825 1.00000 120 -4.3649 1.00000 121 -4.3444 1.00000 122 -4.3351 1.00000 123 -4.2743 1.00000 124 -4.2611 1.00000 125 -4.2387 1.00000 126 -4.1858 1.00000 127 -4.1790 1.00000 128 -4.1770 1.00000 129 -4.1694 1.00000 130 -4.1484 1.00000 131 -4.1125 1.00000 132 -4.0764 1.00000 133 -4.0709 1.00000 134 -4.0688 1.00000 135 -4.0606 1.00000 136 -4.0489 1.00000 137 -4.0213 1.00000 138 -4.0114 1.00000 139 -3.9990 1.00000 140 -3.9737 1.00000 141 -3.9659 1.00000 142 -3.9448 1.00000 143 -3.9417 1.00000 144 -3.9053 1.00000 145 -3.8952 1.00000 146 -3.8643 1.00000 147 -3.7930 1.00000 148 -3.7796 1.00000 149 -3.7709 1.00000 150 -3.7627 1.00000 151 -3.7528 1.00000 152 -3.7490 1.00000 153 -3.7340 1.00000 154 -3.6935 1.00000 155 -3.6794 1.00000 156 -3.6636 1.00000 157 -3.6439 1.00000 158 -3.6388 1.00000 159 -3.6143 1.00000 160 -3.6070 1.00000 161 -3.5733 1.00000 162 -3.5693 1.00000 163 -3.5630 1.00000 164 -3.5565 1.00000 165 -3.5490 1.00000 166 -3.5383 1.00000 167 -3.5198 1.00000 168 -3.5158 1.00000 169 -3.5042 1.00000 170 -3.5012 1.00000 171 -3.4546 1.00000 172 -3.4490 1.00000 173 -3.4388 1.00000 174 -3.4190 1.00000 175 -3.4055 1.00000 176 -3.4012 1.00000 177 -3.3866 1.00000 178 -3.3761 1.00000 179 -3.3628 1.00000 180 -3.3613 1.00000 181 -3.3522 1.00000 182 -3.3104 1.00000 183 -3.2914 1.00000 184 -3.2768 1.00000 185 -3.2629 1.00000 186 -3.2468 1.00000 187 -3.2364 1.00000 188 -3.2242 1.00000 189 -3.2215 1.00000 190 -3.2126 1.00000 191 -3.2059 1.00000 192 -3.1978 1.00000 193 -3.1903 1.00000 194 -3.1757 1.00000 195 -3.1671 1.00000 196 -3.1633 1.00000 197 -3.1514 1.00000 198 -3.1142 1.00000 199 -3.1019 1.00000 200 -3.0180 1.00000 201 -3.0047 1.00000 202 -2.9975 1.00000 203 -2.9760 1.00000 204 -2.9260 1.00000 205 -2.9162 1.00000 206 -2.9018 1.00000 207 -2.8973 1.00000 208 -2.8868 1.00000 209 -2.8645 1.00000 210 -2.8015 1.00000 211 -2.7841 1.00000 212 -2.7805 1.00000 213 -2.7741 1.00000 214 -2.7628 1.00000 215 -2.6326 1.00000 216 -2.6206 1.00000 217 -2.6160 1.00000 218 -2.6080 1.00000 219 -2.5884 1.00000 220 -2.5686 1.00000 221 -2.4613 1.00000 222 -2.4531 1.00000 223 -2.4482 1.00000 224 -2.4432 1.00000 225 -2.4367 1.00000 226 -2.4328 1.00000 227 -2.4285 1.00000 228 -2.4241 1.00000 229 -2.4151 1.00000 230 -2.4110 1.00000 231 -2.4035 1.00000 232 -2.3733 1.00000 233 -2.3517 1.00000 234 -2.3409 1.00000 235 -2.3304 1.00000 236 -2.3230 1.00000 237 -2.2458 1.00000 238 -2.2430 1.00000 239 -2.2297 1.00000 240 -2.2212 1.00000 241 -2.1925 1.00000 242 -2.1824 1.00000 243 -2.1658 1.00000 244 -2.1203 1.00000 245 -2.0760 1.00000 246 -2.0538 1.00000 247 -2.0344 1.00000 248 -2.0200 1.00000 249 -1.9892 1.00000 250 -1.9788 1.00000 251 -1.9585 1.00000 252 -1.9539 1.00000 253 -1.8740 1.00000 254 -1.8582 1.00000 255 -1.8514 1.00000 256 -1.8333 1.00000 257 -1.7785 1.00000 258 -1.7696 1.00000 259 -1.6877 1.00000 260 -1.6655 1.00000 261 -1.6610 1.00000 262 -1.6484 1.00000 263 -1.6387 1.00000 264 -1.6276 1.00000 265 -1.6206 1.00000 266 -1.5845 1.00000 267 -1.5761 1.00000 268 -1.4908 1.00000 269 -1.4809 1.00000 270 -1.4653 1.00000 271 -1.4618 1.00000 272 -1.4530 1.00000 273 -1.4419 1.00000 274 -1.4049 1.00000 275 -1.3955 1.00000 276 -1.3800 1.00000 277 -1.3715 1.00000 278 -1.3675 1.00000 279 -1.3634 1.00000 280 -1.3589 1.00000 281 -1.3360 1.00000 282 -1.3259 1.00000 283 -1.3171 1.00000 284 -1.2947 1.00000 285 -1.2715 1.00000 286 -1.2620 1.00000 287 -1.2428 1.00000 288 -1.2106 1.00000 289 -1.1953 1.00000 290 -1.1711 1.00000 291 -1.1648 1.00000 292 -1.1171 1.00000 293 -1.1078 1.00000 294 -1.1057 1.00000 295 -1.1021 1.00000 296 -1.0820 1.00000 297 -1.0510 1.00000 298 -0.9478 1.00000 299 -0.9347 1.00000 300 -0.9103 1.00000 301 -0.8958 1.00000 302 -0.8845 1.00000 303 -0.8775 1.00000 304 -0.8616 1.00000 305 -0.8324 1.00000 306 -0.8148 1.00000 307 -0.7742 1.00000 308 -0.7666 1.00000 309 -0.7481 1.00000 310 -0.7102 1.00000 311 -0.6982 1.00000 312 -0.6949 1.00000 313 -0.6788 1.00000 314 -0.6458 1.00000 315 -0.6286 1.00000 316 -0.6269 1.00000 317 -0.5858 1.00000 318 -0.5793 1.00000 319 -0.5710 1.00000 320 -0.5566 1.00000 321 -0.5187 1.00000 322 -0.5121 1.00000 323 -0.4787 1.00000 324 -0.4704 1.00000 325 -0.4546 1.00000 326 -0.4481 1.00000 327 -0.4441 1.00000 328 -0.4354 1.00001 329 -0.4305 1.00001 330 -0.3996 1.00044 331 -0.3963 1.00061 332 -0.3890 1.00120 333 -0.3850 1.00170 334 -0.3719 1.00477 335 -0.3703 1.00537 336 -0.3238 1.03523 337 -0.2818 0.77504 338 -0.2583 0.39690 339 -0.2513 0.28597 340 -0.2397 0.13325 341 -0.2010 -0.03518 342 -0.1921 -0.02993 343 -0.1875 -0.02591 344 -0.1842 -0.02287 345 -0.1779 -0.01724 346 -0.1720 -0.01266 347 -0.1524 -0.00342 348 -0.1515 -0.00319 349 -0.0285 -0.00000 350 0.0024 -0.00000 351 0.0030 -0.00000 352 0.0412 -0.00000 353 0.0496 -0.00000 354 0.0686 -0.00000 355 0.0764 -0.00000 356 0.0777 -0.00000 357 0.2766 -0.00000 358 0.3886 -0.00000 359 0.4093 -0.00000 360 0.4110 -0.00000 361 0.5130 -0.00000 362 0.5548 -0.00000 363 0.5833 -0.00000 364 0.5914 -0.00000 365 0.6760 -0.00000 366 1.2183 0.00000 367 1.3412 0.00000 368 1.3476 0.00000 369 1.4138 0.00000 370 1.5143 0.00000 371 1.5997 0.00000 372 1.6414 0.00000 373 1.6968 0.00000 374 1.7161 0.00000 375 1.7202 0.00000 376 1.8192 0.00000 377 1.9282 0.00000 378 2.0354 0.00000 379 2.0468 0.00000 380 2.2171 0.00000 381 2.2268 0.00000 382 2.6882 0.00000 383 2.7109 0.00000 384 2.7301 0.00000 385 2.7613 0.00000 386 2.9140 0.00000 387 3.0240 0.00000 388 3.2608 0.00000 389 3.2625 0.00000 390 3.2936 0.00000 391 3.3175 0.00000 392 3.7140 0.00000 393 3.7492 0.00000 394 3.8515 0.00000 395 3.9143 0.00000 396 3.9888 0.00000 397 4.0338 0.00000 398 4.0634 0.00000 399 4.1822 0.00000 400 4.2007 0.00000 401 4.7399 0.00000 402 4.9846 0.00000 403 4.9949 0.00000 404 5.0511 0.00000 405 5.1460 0.00000 406 5.1804 0.00000 407 5.2282 0.00000 408 5.3217 0.00000 409 5.3541 0.00000 410 5.3965 0.00000 411 5.4131 0.00000 412 5.4828 0.00000 413 5.6407 0.00000 414 5.6489 0.00000 415 5.6930 0.00000 416 5.7482 0.00000 417 5.8619 0.00000 418 5.8767 0.00000 419 5.9059 0.00000 420 5.9272 0.00000 421 5.9321 0.00000 422 5.9356 0.00000 423 5.9512 0.00000 424 5.9988 0.00000 425 6.0486 0.00000 426 6.1151 0.00000 427 6.2207 0.00000 428 6.2836 0.00000 429 6.4123 0.00000 430 6.4453 0.00000 431 6.4884 0.00000 432 6.5306 0.00000 433 6.6338 0.00000 434 6.6624 0.00000 435 6.7059 0.00000 436 6.7184 0.00000 437 6.7383 0.00000 438 6.7645 0.00000 439 6.7961 0.00000 440 6.8441 0.00000 441 6.8541 0.00000 442 6.8990 0.00000 443 6.9290 0.00000 444 6.9699 0.00000 445 6.9801 0.00000 446 7.1677 0.00000 447 7.2720 0.00000 448 7.2997 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1564 1.00000 2 -22.2095 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2070 1.00000 6 -9.8128 1.00000 7 -9.6263 1.00000 8 -9.4526 1.00000 9 -8.9466 1.00000 10 -8.3381 1.00000 11 -8.3340 1.00000 12 -8.2789 1.00000 13 -7.6462 1.00000 14 -7.4526 1.00000 15 -7.4437 1.00000 16 -7.3736 1.00000 17 -7.3169 1.00000 18 -7.1475 1.00000 19 -7.1212 1.00000 20 -7.1126 1.00000 21 -7.1086 1.00000 22 -7.0961 1.00000 23 -6.9308 1.00000 24 -6.9273 1.00000 25 -6.8726 1.00000 26 -6.7739 1.00000 27 -6.7672 1.00000 28 -6.7422 1.00000 29 -6.7077 1.00000 30 -6.7029 1.00000 31 -6.6504 1.00000 32 -6.6066 1.00000 33 -6.5753 1.00000 34 -6.5669 1.00000 35 -6.4883 1.00000 36 -6.4856 1.00000 37 -6.4813 1.00000 38 -6.3824 1.00000 39 -6.3696 1.00000 40 -6.3655 1.00000 41 -6.3445 1.00000 42 -6.3383 1.00000 43 -6.3162 1.00000 44 -6.2848 1.00000 45 -6.2381 1.00000 46 -6.2317 1.00000 47 -6.2200 1.00000 48 -6.1865 1.00000 49 -6.1281 1.00000 50 -6.1244 1.00000 51 -6.0640 1.00000 52 -6.0560 1.00000 53 -6.0380 1.00000 54 -6.0316 1.00000 55 -6.0178 1.00000 56 -6.0155 1.00000 57 -6.0021 1.00000 58 -5.9894 1.00000 59 -5.9676 1.00000 60 -5.9647 1.00000 61 -5.9608 1.00000 62 -5.9585 1.00000 63 -5.9534 1.00000 64 -5.9488 1.00000 65 -5.8872 1.00000 66 -5.8787 1.00000 67 -5.8213 1.00000 68 -5.7974 1.00000 69 -5.7708 1.00000 70 -5.7386 1.00000 71 -5.7025 1.00000 72 -5.6732 1.00000 73 -5.6280 1.00000 74 -5.6172 1.00000 75 -5.6163 1.00000 76 -5.5631 1.00000 77 -5.5406 1.00000 78 -5.5342 1.00000 79 -5.4268 1.00000 80 -5.4237 1.00000 81 -5.3153 1.00000 82 -5.3115 1.00000 83 -5.2481 1.00000 84 -5.2431 1.00000 85 -5.2089 1.00000 86 -5.1990 1.00000 87 -5.1934 1.00000 88 -5.1002 1.00000 89 -5.0953 1.00000 90 -5.0792 1.00000 91 -5.0731 1.00000 92 -5.0306 1.00000 93 -5.0220 1.00000 94 -5.0058 1.00000 95 -5.0018 1.00000 96 -4.9861 1.00000 97 -4.9090 1.00000 98 -4.9049 1.00000 99 -4.8601 1.00000 100 -4.8450 1.00000 101 -4.8246 1.00000 102 -4.8027 1.00000 103 -4.7890 1.00000 104 -4.7613 1.00000 105 -4.7597 1.00000 106 -4.7416 1.00000 107 -4.7298 1.00000 108 -4.6703 1.00000 109 -4.6400 1.00000 110 -4.6339 1.00000 111 -4.6086 1.00000 112 -4.5972 1.00000 113 -4.5805 1.00000 114 -4.5561 1.00000 115 -4.5228 1.00000 116 -4.5113 1.00000 117 -4.4726 1.00000 118 -4.3904 1.00000 119 -4.3822 1.00000 120 -4.3695 1.00000 121 -4.3480 1.00000 122 -4.3313 1.00000 123 -4.2782 1.00000 124 -4.2548 1.00000 125 -4.2270 1.00000 126 -4.1862 1.00000 127 -4.1775 1.00000 128 -4.1708 1.00000 129 -4.1567 1.00000 130 -4.1463 1.00000 131 -4.1324 1.00000 132 -4.0769 1.00000 133 -4.0693 1.00000 134 -4.0681 1.00000 135 -4.0650 1.00000 136 -4.0519 1.00000 137 -4.0190 1.00000 138 -4.0105 1.00000 139 -3.9982 1.00000 140 -3.9790 1.00000 141 -3.9620 1.00000 142 -3.9466 1.00000 143 -3.9354 1.00000 144 -3.8983 1.00000 145 -3.8802 1.00000 146 -3.8773 1.00000 147 -3.7885 1.00000 148 -3.7801 1.00000 149 -3.7702 1.00000 150 -3.7627 1.00000 151 -3.7537 1.00000 152 -3.7504 1.00000 153 -3.7322 1.00000 154 -3.6930 1.00000 155 -3.6800 1.00000 156 -3.6646 1.00000 157 -3.6435 1.00000 158 -3.6407 1.00000 159 -3.6117 1.00000 160 -3.6091 1.00000 161 -3.5757 1.00000 162 -3.5698 1.00000 163 -3.5668 1.00000 164 -3.5560 1.00000 165 -3.5505 1.00000 166 -3.5388 1.00000 167 -3.5295 1.00000 168 -3.5187 1.00000 169 -3.5072 1.00000 170 -3.4965 1.00000 171 -3.4554 1.00000 172 -3.4497 1.00000 173 -3.4250 1.00000 174 -3.4197 1.00000 175 -3.4142 1.00000 176 -3.4029 1.00000 177 -3.3870 1.00000 178 -3.3833 1.00000 179 -3.3669 1.00000 180 -3.3598 1.00000 181 -3.3561 1.00000 182 -3.3038 1.00000 183 -3.2945 1.00000 184 -3.2777 1.00000 185 -3.2599 1.00000 186 -3.2552 1.00000 187 -3.2371 1.00000 188 -3.2243 1.00000 189 -3.2216 1.00000 190 -3.2089 1.00000 191 -3.2025 1.00000 192 -3.1963 1.00000 193 -3.1871 1.00000 194 -3.1740 1.00000 195 -3.1708 1.00000 196 -3.1627 1.00000 197 -3.1526 1.00000 198 -3.1144 1.00000 199 -3.1017 1.00000 200 -3.0151 1.00000 201 -3.0007 1.00000 202 -2.9941 1.00000 203 -2.9912 1.00000 204 -2.9261 1.00000 205 -2.9118 1.00000 206 -2.9046 1.00000 207 -2.8916 1.00000 208 -2.8896 1.00000 209 -2.8582 1.00000 210 -2.8001 1.00000 211 -2.7812 1.00000 212 -2.7762 1.00000 213 -2.7704 1.00000 214 -2.7628 1.00000 215 -2.6304 1.00000 216 -2.6234 1.00000 217 -2.6148 1.00000 218 -2.6111 1.00000 219 -2.5975 1.00000 220 -2.5701 1.00000 221 -2.4577 1.00000 222 -2.4560 1.00000 223 -2.4496 1.00000 224 -2.4441 1.00000 225 -2.4369 1.00000 226 -2.4352 1.00000 227 -2.4268 1.00000 228 -2.4253 1.00000 229 -2.4215 1.00000 230 -2.4148 1.00000 231 -2.3979 1.00000 232 -2.3745 1.00000 233 -2.3543 1.00000 234 -2.3378 1.00000 235 -2.3290 1.00000 236 -2.3216 1.00000 237 -2.2435 1.00000 238 -2.2380 1.00000 239 -2.2318 1.00000 240 -2.2294 1.00000 241 -2.1931 1.00000 242 -2.1755 1.00000 243 -2.1600 1.00000 244 -2.1143 1.00000 245 -2.0771 1.00000 246 -2.0578 1.00000 247 -2.0339 1.00000 248 -2.0230 1.00000 249 -1.9875 1.00000 250 -1.9765 1.00000 251 -1.9593 1.00000 252 -1.9519 1.00000 253 -1.8709 1.00000 254 -1.8645 1.00000 255 -1.8527 1.00000 256 -1.8354 1.00000 257 -1.7746 1.00000 258 -1.7714 1.00000 259 -1.6832 1.00000 260 -1.6712 1.00000 261 -1.6625 1.00000 262 -1.6457 1.00000 263 -1.6341 1.00000 264 -1.6262 1.00000 265 -1.6213 1.00000 266 -1.5861 1.00000 267 -1.5771 1.00000 268 -1.4922 1.00000 269 -1.4784 1.00000 270 -1.4633 1.00000 271 -1.4611 1.00000 272 -1.4513 1.00000 273 -1.4450 1.00000 274 -1.4039 1.00000 275 -1.3990 1.00000 276 -1.3824 1.00000 277 -1.3766 1.00000 278 -1.3677 1.00000 279 -1.3624 1.00000 280 -1.3570 1.00000 281 -1.3359 1.00000 282 -1.3273 1.00000 283 -1.3194 1.00000 284 -1.2959 1.00000 285 -1.2722 1.00000 286 -1.2605 1.00000 287 -1.2455 1.00000 288 -1.2120 1.00000 289 -1.1880 1.00000 290 -1.1702 1.00000 291 -1.1658 1.00000 292 -1.1164 1.00000 293 -1.1077 1.00000 294 -1.1058 1.00000 295 -1.1010 1.00000 296 -1.0825 1.00000 297 -1.0551 1.00000 298 -0.9494 1.00000 299 -0.9351 1.00000 300 -0.9077 1.00000 301 -0.8952 1.00000 302 -0.8818 1.00000 303 -0.8787 1.00000 304 -0.8618 1.00000 305 -0.8340 1.00000 306 -0.8111 1.00000 307 -0.7791 1.00000 308 -0.7686 1.00000 309 -0.7474 1.00000 310 -0.7105 1.00000 311 -0.6968 1.00000 312 -0.6952 1.00000 313 -0.6765 1.00000 314 -0.6468 1.00000 315 -0.6284 1.00000 316 -0.6241 1.00000 317 -0.5846 1.00000 318 -0.5782 1.00000 319 -0.5715 1.00000 320 -0.5591 1.00000 321 -0.5165 1.00000 322 -0.5137 1.00000 323 -0.4784 1.00000 324 -0.4760 1.00000 325 -0.4527 1.00000 326 -0.4491 1.00000 327 -0.4424 1.00000 328 -0.4345 1.00001 329 -0.4318 1.00001 330 -0.3987 1.00049 331 -0.3958 1.00064 332 -0.3889 1.00121 333 -0.3869 1.00144 334 -0.3708 1.00516 335 -0.3658 1.00731 336 -0.3207 1.03371 337 -0.2809 0.76253 338 -0.2557 0.35457 339 -0.2492 0.25484 340 -0.2380 0.11533 341 -0.1996 -0.03473 342 -0.1913 -0.02929 343 -0.1876 -0.02599 344 -0.1826 -0.02141 345 -0.1794 -0.01850 346 -0.1757 -0.01548 347 -0.1534 -0.00369 348 -0.1508 -0.00302 349 -0.0301 -0.00000 350 -0.0004 -0.00000 351 0.0026 -0.00000 352 0.0396 -0.00000 353 0.0495 -0.00000 354 0.0687 -0.00000 355 0.0760 -0.00000 356 0.0788 -0.00000 357 0.2795 -0.00000 358 0.3887 -0.00000 359 0.4083 -0.00000 360 0.4111 -0.00000 361 0.5116 -0.00000 362 0.5558 -0.00000 363 0.5826 -0.00000 364 0.5941 -0.00000 365 0.6797 -0.00000 366 1.2162 0.00000 367 1.3408 0.00000 368 1.3483 0.00000 369 1.4193 0.00000 370 1.5115 0.00000 371 1.5985 0.00000 372 1.6352 0.00000 373 1.6984 0.00000 374 1.7156 0.00000 375 1.7187 0.00000 376 1.8168 0.00000 377 1.9360 0.00000 378 2.0370 0.00000 379 2.0426 0.00000 380 2.2180 0.00000 381 2.2231 0.00000 382 2.6854 0.00000 383 2.7180 0.00000 384 2.7245 0.00000 385 2.7638 0.00000 386 2.9174 0.00000 387 3.0090 0.00000 388 3.2615 0.00000 389 3.2629 0.00000 390 3.2957 0.00000 391 3.3133 0.00000 392 3.7087 0.00000 393 3.7489 0.00000 394 3.8772 0.00000 395 3.9061 0.00000 396 3.9791 0.00000 397 4.0352 0.00000 398 4.0767 0.00000 399 4.1837 0.00000 400 4.1999 0.00000 401 4.7105 0.00000 402 4.9906 0.00000 403 4.9946 0.00000 404 5.0752 0.00000 405 5.1226 0.00000 406 5.1735 0.00000 407 5.2123 0.00000 408 5.3385 0.00000 409 5.3889 0.00000 410 5.4023 0.00000 411 5.4499 0.00000 412 5.4847 0.00000 413 5.6082 0.00000 414 5.6791 0.00000 415 5.7106 0.00000 416 5.7532 0.00000 417 5.8459 0.00000 418 5.8799 0.00000 419 5.9191 0.00000 420 5.9236 0.00000 421 5.9309 0.00000 422 5.9406 0.00000 423 5.9715 0.00000 424 6.0072 0.00000 425 6.0239 0.00000 426 6.0778 0.00000 427 6.1708 0.00000 428 6.2591 0.00000 429 6.3716 0.00000 430 6.4484 0.00000 431 6.4748 0.00000 432 6.5162 0.00000 433 6.6095 0.00000 434 6.6680 0.00000 435 6.7014 0.00000 436 6.7064 0.00000 437 6.7371 0.00000 438 6.7717 0.00000 439 6.8031 0.00000 440 6.8305 0.00000 441 6.8627 0.00000 442 6.9078 0.00000 443 6.9263 0.00000 444 6.9777 0.00000 445 7.0390 0.00000 446 7.1125 0.00000 447 7.2348 0.00000 448 7.2763 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1564 1.00000 2 -22.2095 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2070 1.00000 6 -9.8130 1.00000 7 -9.6264 1.00000 8 -9.4526 1.00000 9 -8.9467 1.00000 10 -8.3364 1.00000 11 -8.3345 1.00000 12 -8.2791 1.00000 13 -7.6481 1.00000 14 -7.4488 1.00000 15 -7.4448 1.00000 16 -7.3733 1.00000 17 -7.3127 1.00000 18 -7.1458 1.00000 19 -7.1211 1.00000 20 -7.1163 1.00000 21 -7.1085 1.00000 22 -7.1009 1.00000 23 -6.9337 1.00000 24 -6.9258 1.00000 25 -6.8729 1.00000 26 -6.7719 1.00000 27 -6.7691 1.00000 28 -6.7430 1.00000 29 -6.7081 1.00000 30 -6.7024 1.00000 31 -6.6495 1.00000 32 -6.6071 1.00000 33 -6.5863 1.00000 34 -6.5580 1.00000 35 -6.4867 1.00000 36 -6.4835 1.00000 37 -6.4764 1.00000 38 -6.3782 1.00000 39 -6.3720 1.00000 40 -6.3666 1.00000 41 -6.3458 1.00000 42 -6.3427 1.00000 43 -6.3157 1.00000 44 -6.2838 1.00000 45 -6.2371 1.00000 46 -6.2325 1.00000 47 -6.2178 1.00000 48 -6.1841 1.00000 49 -6.1317 1.00000 50 -6.1269 1.00000 51 -6.0557 1.00000 52 -6.0528 1.00000 53 -6.0411 1.00000 54 -6.0311 1.00000 55 -6.0179 1.00000 56 -6.0165 1.00000 57 -5.9931 1.00000 58 -5.9895 1.00000 59 -5.9786 1.00000 60 -5.9673 1.00000 61 -5.9644 1.00000 62 -5.9564 1.00000 63 -5.9509 1.00000 64 -5.9482 1.00000 65 -5.8851 1.00000 66 -5.8817 1.00000 67 -5.8190 1.00000 68 -5.7965 1.00000 69 -5.7739 1.00000 70 -5.7414 1.00000 71 -5.7050 1.00000 72 -5.6682 1.00000 73 -5.6270 1.00000 74 -5.6199 1.00000 75 -5.6164 1.00000 76 -5.5591 1.00000 77 -5.5419 1.00000 78 -5.5358 1.00000 79 -5.4241 1.00000 80 -5.4220 1.00000 81 -5.3152 1.00000 82 -5.3094 1.00000 83 -5.2542 1.00000 84 -5.2487 1.00000 85 -5.2126 1.00000 86 -5.1998 1.00000 87 -5.1872 1.00000 88 -5.1034 1.00000 89 -5.0953 1.00000 90 -5.0812 1.00000 91 -5.0745 1.00000 92 -5.0340 1.00000 93 -5.0224 1.00000 94 -5.0101 1.00000 95 -5.0024 1.00000 96 -4.9681 1.00000 97 -4.9241 1.00000 98 -4.9042 1.00000 99 -4.8694 1.00000 100 -4.8443 1.00000 101 -4.8038 1.00000 102 -4.7937 1.00000 103 -4.7872 1.00000 104 -4.7618 1.00000 105 -4.7573 1.00000 106 -4.7359 1.00000 107 -4.7241 1.00000 108 -4.6850 1.00000 109 -4.6433 1.00000 110 -4.6313 1.00000 111 -4.6098 1.00000 112 -4.6060 1.00000 113 -4.5791 1.00000 114 -4.5589 1.00000 115 -4.5234 1.00000 116 -4.5069 1.00000 117 -4.4644 1.00000 118 -4.3941 1.00000 119 -4.3840 1.00000 120 -4.3781 1.00000 121 -4.3462 1.00000 122 -4.3303 1.00000 123 -4.2739 1.00000 124 -4.2548 1.00000 125 -4.2193 1.00000 126 -4.1866 1.00000 127 -4.1751 1.00000 128 -4.1733 1.00000 129 -4.1611 1.00000 130 -4.1452 1.00000 131 -4.1323 1.00000 132 -4.0791 1.00000 133 -4.0704 1.00000 134 -4.0682 1.00000 135 -4.0588 1.00000 136 -4.0485 1.00000 137 -4.0121 1.00000 138 -4.0059 1.00000 139 -4.0032 1.00000 140 -3.9768 1.00000 141 -3.9664 1.00000 142 -3.9480 1.00000 143 -3.9426 1.00000 144 -3.9078 1.00000 145 -3.8963 1.00000 146 -3.8708 1.00000 147 -3.7908 1.00000 148 -3.7770 1.00000 149 -3.7732 1.00000 150 -3.7613 1.00000 151 -3.7511 1.00000 152 -3.7482 1.00000 153 -3.7320 1.00000 154 -3.6871 1.00000 155 -3.6797 1.00000 156 -3.6622 1.00000 157 -3.6460 1.00000 158 -3.6424 1.00000 159 -3.6156 1.00000 160 -3.6052 1.00000 161 -3.5779 1.00000 162 -3.5711 1.00000 163 -3.5656 1.00000 164 -3.5579 1.00000 165 -3.5502 1.00000 166 -3.5435 1.00000 167 -3.5310 1.00000 168 -3.5204 1.00000 169 -3.5055 1.00000 170 -3.4983 1.00000 171 -3.4564 1.00000 172 -3.4513 1.00000 173 -3.4291 1.00000 174 -3.4150 1.00000 175 -3.4101 1.00000 176 -3.4023 1.00000 177 -3.3908 1.00000 178 -3.3823 1.00000 179 -3.3658 1.00000 180 -3.3588 1.00000 181 -3.3555 1.00000 182 -3.3059 1.00000 183 -3.2974 1.00000 184 -3.2778 1.00000 185 -3.2576 1.00000 186 -3.2475 1.00000 187 -3.2366 1.00000 188 -3.2244 1.00000 189 -3.2184 1.00000 190 -3.2117 1.00000 191 -3.2076 1.00000 192 -3.1918 1.00000 193 -3.1846 1.00000 194 -3.1705 1.00000 195 -3.1645 1.00000 196 -3.1601 1.00000 197 -3.1501 1.00000 198 -3.1261 1.00000 199 -3.1023 1.00000 200 -3.0075 1.00000 201 -3.0046 1.00000 202 -2.9960 1.00000 203 -2.9851 1.00000 204 -2.9248 1.00000 205 -2.9170 1.00000 206 -2.9040 1.00000 207 -2.8925 1.00000 208 -2.8852 1.00000 209 -2.8702 1.00000 210 -2.8019 1.00000 211 -2.7831 1.00000 212 -2.7792 1.00000 213 -2.7769 1.00000 214 -2.7602 1.00000 215 -2.6307 1.00000 216 -2.6245 1.00000 217 -2.6158 1.00000 218 -2.6101 1.00000 219 -2.5992 1.00000 220 -2.5597 1.00000 221 -2.4621 1.00000 222 -2.4550 1.00000 223 -2.4461 1.00000 224 -2.4404 1.00000 225 -2.4361 1.00000 226 -2.4327 1.00000 227 -2.4301 1.00000 228 -2.4252 1.00000 229 -2.4205 1.00000 230 -2.4154 1.00000 231 -2.3909 1.00000 232 -2.3736 1.00000 233 -2.3514 1.00000 234 -2.3405 1.00000 235 -2.3282 1.00000 236 -2.3219 1.00000 237 -2.2462 1.00000 238 -2.2415 1.00000 239 -2.2289 1.00000 240 -2.2271 1.00000 241 -2.1931 1.00000 242 -2.1704 1.00000 243 -2.1621 1.00000 244 -2.1252 1.00000 245 -2.0695 1.00000 246 -2.0558 1.00000 247 -2.0309 1.00000 248 -2.0248 1.00000 249 -1.9840 1.00000 250 -1.9731 1.00000 251 -1.9649 1.00000 252 -1.9581 1.00000 253 -1.8707 1.00000 254 -1.8633 1.00000 255 -1.8473 1.00000 256 -1.8415 1.00000 257 -1.7752 1.00000 258 -1.7685 1.00000 259 -1.6886 1.00000 260 -1.6691 1.00000 261 -1.6640 1.00000 262 -1.6438 1.00000 263 -1.6380 1.00000 264 -1.6237 1.00000 265 -1.6203 1.00000 266 -1.5859 1.00000 267 -1.5769 1.00000 268 -1.4889 1.00000 269 -1.4820 1.00000 270 -1.4678 1.00000 271 -1.4600 1.00000 272 -1.4545 1.00000 273 -1.4445 1.00000 274 -1.4014 1.00000 275 -1.3957 1.00000 276 -1.3813 1.00000 277 -1.3699 1.00000 278 -1.3652 1.00000 279 -1.3623 1.00000 280 -1.3567 1.00000 281 -1.3340 1.00000 282 -1.3275 1.00000 283 -1.3214 1.00000 284 -1.2942 1.00000 285 -1.2717 1.00000 286 -1.2600 1.00000 287 -1.2450 1.00000 288 -1.2139 1.00000 289 -1.1997 1.00000 290 -1.1696 1.00000 291 -1.1669 1.00000 292 -1.1154 1.00000 293 -1.1081 1.00000 294 -1.1026 1.00000 295 -1.1005 1.00000 296 -1.0816 1.00000 297 -1.0537 1.00000 298 -0.9471 1.00000 299 -0.9353 1.00000 300 -0.9192 1.00000 301 -0.8930 1.00000 302 -0.8834 1.00000 303 -0.8789 1.00000 304 -0.8472 1.00000 305 -0.8327 1.00000 306 -0.8172 1.00000 307 -0.7759 1.00000 308 -0.7672 1.00000 309 -0.7471 1.00000 310 -0.7080 1.00000 311 -0.6968 1.00000 312 -0.6946 1.00000 313 -0.6804 1.00000 314 -0.6468 1.00000 315 -0.6299 1.00000 316 -0.6289 1.00000 317 -0.5821 1.00000 318 -0.5785 1.00000 319 -0.5738 1.00000 320 -0.5595 1.00000 321 -0.5174 1.00000 322 -0.5135 1.00000 323 -0.4806 1.00000 324 -0.4711 1.00000 325 -0.4581 1.00000 326 -0.4507 1.00000 327 -0.4435 1.00000 328 -0.4334 1.00001 329 -0.4285 1.00002 330 -0.3975 1.00055 331 -0.3962 1.00062 332 -0.3876 1.00135 333 -0.3863 1.00152 334 -0.3732 1.00436 335 -0.3657 1.00736 336 -0.3281 1.03512 337 -0.2796 0.74476 338 -0.2565 0.36791 339 -0.2482 0.24134 340 -0.2390 0.12586 341 -0.1988 -0.03440 342 -0.1908 -0.02887 343 -0.1835 -0.02227 344 -0.1823 -0.02110 345 -0.1766 -0.01616 346 -0.1716 -0.01237 347 -0.1536 -0.00375 348 -0.1499 -0.00282 349 -0.0185 -0.00000 350 0.0027 -0.00000 351 0.0065 -0.00000 352 0.0350 -0.00000 353 0.0464 -0.00000 354 0.0637 -0.00000 355 0.0761 -0.00000 356 0.0774 -0.00000 357 0.2729 -0.00000 358 0.3936 -0.00000 359 0.4097 -0.00000 360 0.4106 -0.00000 361 0.5162 -0.00000 362 0.5463 -0.00000 363 0.5846 -0.00000 364 0.5912 -0.00000 365 0.6710 -0.00000 366 1.2197 0.00000 367 1.3443 0.00000 368 1.3474 0.00000 369 1.4062 0.00000 370 1.5085 0.00000 371 1.5942 0.00000 372 1.6517 0.00000 373 1.6983 0.00000 374 1.7151 0.00000 375 1.7185 0.00000 376 1.8411 0.00000 377 1.9163 0.00000 378 2.0341 0.00000 379 2.0416 0.00000 380 2.2164 0.00000 381 2.2229 0.00000 382 2.6929 0.00000 383 2.7112 0.00000 384 2.7282 0.00000 385 2.7556 0.00000 386 2.9000 0.00000 387 3.0404 0.00000 388 3.2610 0.00000 389 3.2645 0.00000 390 3.2846 0.00000 391 3.3172 0.00000 392 3.7192 0.00000 393 3.7617 0.00000 394 3.8520 0.00000 395 3.8926 0.00000 396 3.9991 0.00000 397 4.0312 0.00000 398 4.0547 0.00000 399 4.1845 0.00000 400 4.2082 0.00000 401 4.7205 0.00000 402 4.9807 0.00000 403 4.9952 0.00000 404 5.0431 0.00000 405 5.1354 0.00000 406 5.1987 0.00000 407 5.2389 0.00000 408 5.3450 0.00000 409 5.3816 0.00000 410 5.3968 0.00000 411 5.4330 0.00000 412 5.4936 0.00000 413 5.6031 0.00000 414 5.6629 0.00000 415 5.7198 0.00000 416 5.7597 0.00000 417 5.8564 0.00000 418 5.8805 0.00000 419 5.8966 0.00000 420 5.9160 0.00000 421 5.9321 0.00000 422 5.9461 0.00000 423 5.9564 0.00000 424 5.9697 0.00000 425 6.0348 0.00000 426 6.0654 0.00000 427 6.1833 0.00000 428 6.2684 0.00000 429 6.3464 0.00000 430 6.4357 0.00000 431 6.4738 0.00000 432 6.5935 0.00000 433 6.6144 0.00000 434 6.6593 0.00000 435 6.6816 0.00000 436 6.7204 0.00000 437 6.7380 0.00000 438 6.7516 0.00000 439 6.8116 0.00000 440 6.8364 0.00000 441 6.8623 0.00000 442 6.9035 0.00000 443 6.9373 0.00000 444 7.0114 0.00000 445 7.0373 0.00000 446 7.1514 0.00000 447 7.2508 0.00000 448 7.3057 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1565 1.00000 2 -22.2096 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2070 1.00000 6 -9.8129 1.00000 7 -9.4535 1.00000 8 -9.1675 1.00000 9 -9.1605 1.00000 10 -9.1558 1.00000 11 -7.8519 1.00000 12 -7.8307 1.00000 13 -7.8250 1.00000 14 -7.4704 1.00000 15 -7.4658 1.00000 16 -7.4562 1.00000 17 -7.3509 1.00000 18 -7.0032 1.00000 19 -6.9933 1.00000 20 -6.9880 1.00000 21 -6.9856 1.00000 22 -6.9834 1.00000 23 -6.9736 1.00000 24 -6.7129 1.00000 25 -6.7092 1.00000 26 -6.7028 1.00000 27 -6.7005 1.00000 28 -6.6952 1.00000 29 -6.6933 1.00000 30 -6.6686 1.00000 31 -6.6306 1.00000 32 -6.6259 1.00000 33 -6.6231 1.00000 34 -6.6215 1.00000 35 -6.6131 1.00000 36 -6.5982 1.00000 37 -6.4911 1.00000 38 -6.4876 1.00000 39 -6.4814 1.00000 40 -6.4759 1.00000 41 -6.4698 1.00000 42 -6.4595 1.00000 43 -6.4269 1.00000 44 -6.4225 1.00000 45 -6.4158 1.00000 46 -6.3160 1.00000 47 -6.2813 1.00000 48 -6.1835 1.00000 49 -6.1830 1.00000 50 -6.1788 1.00000 51 -6.1753 1.00000 52 -6.1734 1.00000 53 -6.1667 1.00000 54 -6.0626 1.00000 55 -6.0530 1.00000 56 -6.0458 1.00000 57 -6.0224 1.00000 58 -5.9943 1.00000 59 -5.9911 1.00000 60 -5.9880 1.00000 61 -5.9875 1.00000 62 -5.9847 1.00000 63 -5.7764 1.00000 64 -5.7029 1.00000 65 -5.6970 1.00000 66 -5.6915 1.00000 67 -5.6875 1.00000 68 -5.6858 1.00000 69 -5.6825 1.00000 70 -5.6808 1.00000 71 -5.6761 1.00000 72 -5.6526 1.00000 73 -5.6401 1.00000 74 -5.6354 1.00000 75 -5.5897 1.00000 76 -5.5550 1.00000 77 -5.5530 1.00000 78 -5.5453 1.00000 79 -5.5301 1.00000 80 -5.5258 1.00000 81 -5.5203 1.00000 82 -5.4273 1.00000 83 -5.4212 1.00000 84 -5.4028 1.00000 85 -5.2111 1.00000 86 -5.1960 1.00000 87 -5.1880 1.00000 88 -5.1047 1.00000 89 -5.0750 1.00000 90 -5.0730 1.00000 91 -5.0702 1.00000 92 -5.0668 1.00000 93 -5.0630 1.00000 94 -5.0539 1.00000 95 -5.0494 1.00000 96 -5.0445 1.00000 97 -5.0404 1.00000 98 -5.0221 1.00000 99 -4.9246 1.00000 100 -4.9163 1.00000 101 -4.9151 1.00000 102 -4.8217 1.00000 103 -4.7948 1.00000 104 -4.7324 1.00000 105 -4.7275 1.00000 106 -4.7205 1.00000 107 -4.7073 1.00000 108 -4.7034 1.00000 109 -4.6980 1.00000 110 -4.6539 1.00000 111 -4.5625 1.00000 112 -4.5600 1.00000 113 -4.5414 1.00000 114 -4.4492 1.00000 115 -4.4456 1.00000 116 -4.4162 1.00000 117 -4.3518 1.00000 118 -4.3454 1.00000 119 -4.3406 1.00000 120 -4.3370 1.00000 121 -4.3342 1.00000 122 -4.3330 1.00000 123 -4.3303 1.00000 124 -4.3264 1.00000 125 -4.3215 1.00000 126 -4.3193 1.00000 127 -4.3168 1.00000 128 -4.2908 1.00000 129 -4.2117 1.00000 130 -4.0648 1.00000 131 -4.0422 1.00000 132 -4.0368 1.00000 133 -4.0171 1.00000 134 -4.0143 1.00000 135 -4.0070 1.00000 136 -4.0034 1.00000 137 -3.9899 1.00000 138 -3.9744 1.00000 139 -3.9556 1.00000 140 -3.9440 1.00000 141 -3.8687 1.00000 142 -3.8646 1.00000 143 -3.8610 1.00000 144 -3.8569 1.00000 145 -3.8496 1.00000 146 -3.8481 1.00000 147 -3.7728 1.00000 148 -3.7684 1.00000 149 -3.7647 1.00000 150 -3.7603 1.00000 151 -3.7585 1.00000 152 -3.7560 1.00000 153 -3.7507 1.00000 154 -3.7317 1.00000 155 -3.7281 1.00000 156 -3.6987 1.00000 157 -3.6941 1.00000 158 -3.6832 1.00000 159 -3.6800 1.00000 160 -3.6661 1.00000 161 -3.6570 1.00000 162 -3.6213 1.00000 163 -3.6128 1.00000 164 -3.6010 1.00000 165 -3.5544 1.00000 166 -3.5491 1.00000 167 -3.5189 1.00000 168 -3.5008 1.00000 169 -3.4801 1.00000 170 -3.4745 1.00000 171 -3.4693 1.00000 172 -3.4642 1.00000 173 -3.4618 1.00000 174 -3.4585 1.00000 175 -3.4536 1.00000 176 -3.4493 1.00000 177 -3.4380 1.00000 178 -3.4298 1.00000 179 -3.4251 1.00000 180 -3.4133 1.00000 181 -3.3780 1.00000 182 -3.3765 1.00000 183 -3.3704 1.00000 184 -3.3311 1.00000 185 -3.3249 1.00000 186 -3.3140 1.00000 187 -3.2983 1.00000 188 -3.2950 1.00000 189 -3.2819 1.00000 190 -3.2425 1.00000 191 -3.2322 1.00000 192 -3.1668 1.00000 193 -3.1612 1.00000 194 -3.1462 1.00000 195 -3.1404 1.00000 196 -3.1309 1.00000 197 -3.0385 1.00000 198 -3.0353 1.00000 199 -3.0307 1.00000 200 -3.0287 1.00000 201 -3.0214 1.00000 202 -3.0023 1.00000 203 -2.9948 1.00000 204 -2.9650 1.00000 205 -2.9585 1.00000 206 -2.9274 1.00000 207 -2.8827 1.00000 208 -2.8586 1.00000 209 -2.8522 1.00000 210 -2.7635 1.00000 211 -2.7401 1.00000 212 -2.7341 1.00000 213 -2.4863 1.00000 214 -2.4752 1.00000 215 -2.4694 1.00000 216 -2.4153 1.00000 217 -2.4087 1.00000 218 -2.4023 1.00000 219 -2.3980 1.00000 220 -2.3939 1.00000 221 -2.3883 1.00000 222 -2.3669 1.00000 223 -2.3562 1.00000 224 -2.3503 1.00000 225 -2.3117 1.00000 226 -2.3075 1.00000 227 -2.2963 1.00000 228 -2.2778 1.00000 229 -2.2686 1.00000 230 -2.2555 1.00000 231 -2.2466 1.00000 232 -2.2417 1.00000 233 -2.2363 1.00000 234 -2.2251 1.00000 235 -2.2204 1.00000 236 -2.2043 1.00000 237 -2.1983 1.00000 238 -2.1660 1.00000 239 -2.1277 1.00000 240 -2.1189 1.00000 241 -2.1121 1.00000 242 -2.1088 1.00000 243 -2.1057 1.00000 244 -2.0983 1.00000 245 -2.0841 1.00000 246 -2.0634 1.00000 247 -1.9952 1.00000 248 -1.9854 1.00000 249 -1.9762 1.00000 250 -1.9725 1.00000 251 -1.9682 1.00000 252 -1.9626 1.00000 253 -1.9452 1.00000 254 -1.9384 1.00000 255 -1.9203 1.00000 256 -1.9177 1.00000 257 -1.9128 1.00000 258 -1.8921 1.00000 259 -1.8700 1.00000 260 -1.8644 1.00000 261 -1.8602 1.00000 262 -1.6466 1.00000 263 -1.6262 1.00000 264 -1.6043 1.00000 265 -1.5276 1.00000 266 -1.5216 1.00000 267 -1.5175 1.00000 268 -1.4748 1.00000 269 -1.4663 1.00000 270 -1.4620 1.00000 271 -1.4587 1.00000 272 -1.4551 1.00000 273 -1.4334 1.00000 274 -1.3673 1.00000 275 -1.3625 1.00000 276 -1.3437 1.00000 277 -1.2630 1.00000 278 -1.2538 1.00000 279 -1.2495 1.00000 280 -1.2436 1.00000 281 -1.2403 1.00000 282 -1.2355 1.00000 283 -1.2282 1.00000 284 -1.2196 1.00000 285 -1.1976 1.00000 286 -1.1411 1.00000 287 -1.1205 1.00000 288 -1.1074 1.00000 289 -1.0961 1.00000 290 -1.0931 1.00000 291 -1.0867 1.00000 292 -1.0803 1.00000 293 -1.0755 1.00000 294 -1.0712 1.00000 295 -1.0687 1.00000 296 -1.0638 1.00000 297 -1.0469 1.00000 298 -1.0390 1.00000 299 -1.0360 1.00000 300 -1.0280 1.00000 301 -0.9884 1.00000 302 -0.9712 1.00000 303 -0.9418 1.00000 304 -0.8725 1.00000 305 -0.8023 1.00000 306 -0.7940 1.00000 307 -0.7853 1.00000 308 -0.7757 1.00000 309 -0.7713 1.00000 310 -0.7313 1.00000 311 -0.6826 1.00000 312 -0.6765 1.00000 313 -0.6676 1.00000 314 -0.6090 1.00000 315 -0.5997 1.00000 316 -0.5955 1.00000 317 -0.5930 1.00000 318 -0.5853 1.00000 319 -0.5726 1.00000 320 -0.5656 1.00000 321 -0.5604 1.00000 322 -0.5407 1.00000 323 -0.5064 1.00000 324 -0.4990 1.00000 325 -0.4963 1.00000 326 -0.4916 1.00000 327 -0.4854 1.00000 328 -0.4725 1.00000 329 -0.4608 1.00000 330 -0.4547 1.00000 331 -0.4464 1.00000 332 -0.4410 1.00000 333 -0.4382 1.00001 334 -0.4348 1.00001 335 -0.4320 1.00001 336 -0.4277 1.00002 337 -0.4227 1.00004 338 -0.4182 1.00006 339 -0.4162 1.00008 340 -0.3963 1.00061 341 -0.3931 1.00083 342 -0.3805 1.00247 343 -0.2822 0.78060 344 -0.1572 -0.00487 345 -0.1532 -0.00364 346 -0.1469 -0.00221 347 -0.1430 -0.00158 348 -0.1402 -0.00124 349 -0.1220 -0.00021 350 -0.0982 -0.00001 351 -0.0943 -0.00001 352 -0.0711 -0.00000 353 0.1767 -0.00000 354 0.1806 -0.00000 355 0.1931 -0.00000 356 0.1975 -0.00000 357 0.1986 -0.00000 358 0.2049 -0.00000 359 0.4022 -0.00000 360 0.4121 -0.00000 361 0.4181 -0.00000 362 0.4241 -0.00000 363 0.4279 -0.00000 364 0.4290 -0.00000 365 0.5279 -0.00000 366 0.5540 -0.00000 367 0.6038 -0.00000 368 0.9397 -0.00000 369 0.9511 -0.00000 370 1.0629 -0.00000 371 1.4408 0.00000 372 1.4513 0.00000 373 1.4623 0.00000 374 1.4715 0.00000 375 1.4740 0.00000 376 1.6002 0.00000 377 1.7070 0.00000 378 2.4621 0.00000 379 2.4974 0.00000 380 2.5435 0.00000 381 2.6192 0.00000 382 2.6532 0.00000 383 2.7759 0.00000 384 3.0316 0.00000 385 3.0362 0.00000 386 3.0377 0.00000 387 3.5009 0.00000 388 3.5080 0.00000 389 3.5144 0.00000 390 3.7033 0.00000 391 3.7260 0.00000 392 3.7399 0.00000 393 3.7612 0.00000 394 3.7701 0.00000 395 3.8876 0.00000 396 3.9661 0.00000 397 3.9759 0.00000 398 3.9864 0.00000 399 4.3769 0.00000 400 4.3830 0.00000 401 4.3898 0.00000 402 4.6348 0.00000 403 4.6803 0.00000 404 4.6863 0.00000 405 4.7951 0.00000 406 4.9340 0.00000 407 5.0620 0.00000 408 5.2183 0.00000 409 5.3191 0.00000 410 5.3476 0.00000 411 5.4587 0.00000 412 5.5609 0.00000 413 5.7081 0.00000 414 5.7296 0.00000 415 5.7518 0.00000 416 5.7921 0.00000 417 5.8345 0.00000 418 5.8570 0.00000 419 5.9226 0.00000 420 5.9605 0.00000 421 6.0098 0.00000 422 6.0362 0.00000 423 6.1406 0.00000 424 6.1935 0.00000 425 6.2958 0.00000 426 6.3074 0.00000 427 6.3368 0.00000 428 6.3715 0.00000 429 6.3963 0.00000 430 6.4303 0.00000 431 6.4558 0.00000 432 6.5151 0.00000 433 6.5534 0.00000 434 6.5671 0.00000 435 6.5944 0.00000 436 6.6138 0.00000 437 6.6864 0.00000 438 6.7519 0.00000 439 6.8676 0.00000 440 6.9232 0.00000 441 6.9287 0.00000 442 7.0155 0.00000 443 7.2829 0.00000 444 7.3111 0.00000 445 7.3540 0.00000 446 7.4613 0.00000 447 7.4786 0.00000 448 7.5735 0.00000 Fermi energy: -0.2644054963 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1565 1.00000 2 -22.2097 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2072 1.00000 6 -9.8703 1.00000 7 -9.8124 1.00000 8 -9.4529 1.00000 9 -8.5188 1.00000 10 -8.0387 1.00000 11 -8.0346 1.00000 12 -8.0308 1.00000 13 -8.0285 1.00000 14 -8.0237 1.00000 15 -8.0219 1.00000 16 -7.4360 1.00000 17 -7.3614 1.00000 18 -7.3237 1.00000 19 -7.1043 1.00000 20 -7.0987 1.00000 21 -7.0965 1.00000 22 -6.9790 1.00000 23 -6.9578 1.00000 24 -6.9552 1.00000 25 -6.9536 1.00000 26 -6.9474 1.00000 27 -6.9451 1.00000 28 -6.9432 1.00000 29 -6.9406 1.00000 30 -6.9401 1.00000 31 -6.6145 1.00000 32 -6.4952 1.00000 33 -6.4920 1.00000 34 -6.4819 1.00000 35 -6.3179 1.00000 36 -6.2849 1.00000 37 -6.2090 1.00000 38 -6.1999 1.00000 39 -6.1979 1.00000 40 -6.1932 1.00000 41 -6.1919 1.00000 42 -6.1890 1.00000 43 -6.1861 1.00000 44 -6.1850 1.00000 45 -6.1825 1.00000 46 -6.1808 1.00000 47 -6.1796 1.00000 48 -6.1780 1.00000 49 -6.1764 1.00000 50 -6.1746 1.00000 51 -6.1733 1.00000 52 -6.1018 1.00000 53 -6.0962 1.00000 54 -6.0958 1.00000 55 -6.0398 1.00000 56 -6.0383 1.00000 57 -6.0277 1.00000 58 -6.0240 1.00000 59 -6.0220 1.00000 60 -6.0177 1.00000 61 -5.8912 1.00000 62 -5.8412 1.00000 63 -5.8362 1.00000 64 -5.8350 1.00000 65 -5.8286 1.00000 66 -5.8253 1.00000 67 -5.7393 1.00000 68 -5.7094 1.00000 69 -5.7054 1.00000 70 -5.7044 1.00000 71 -5.7009 1.00000 72 -5.7006 1.00000 73 -5.6473 1.00000 74 -5.3632 1.00000 75 -5.3575 1.00000 76 -5.3559 1.00000 77 -5.3544 1.00000 78 -5.3527 1.00000 79 -5.3511 1.00000 80 -5.2853 1.00000 81 -5.2709 1.00000 82 -5.2671 1.00000 83 -5.2166 1.00000 84 -5.1994 1.00000 85 -5.1979 1.00000 86 -5.1964 1.00000 87 -5.1930 1.00000 88 -5.1695 1.00000 89 -5.1622 1.00000 90 -5.1616 1.00000 91 -5.1586 1.00000 92 -5.1559 1.00000 93 -5.1497 1.00000 94 -5.1459 1.00000 95 -4.8726 1.00000 96 -4.7725 1.00000 97 -4.7552 1.00000 98 -4.7524 1.00000 99 -4.7463 1.00000 100 -4.7432 1.00000 101 -4.7203 1.00000 102 -4.6981 1.00000 103 -4.6976 1.00000 104 -4.6941 1.00000 105 -4.6919 1.00000 106 -4.6896 1.00000 107 -4.6853 1.00000 108 -4.6829 1.00000 109 -4.6809 1.00000 110 -4.6789 1.00000 111 -4.6741 1.00000 112 -4.6675 1.00000 113 -4.6209 1.00000 114 -4.5586 1.00000 115 -4.5503 1.00000 116 -4.5491 1.00000 117 -4.5445 1.00000 118 -4.5424 1.00000 119 -4.4743 1.00000 120 -4.3018 1.00000 121 -4.2724 1.00000 122 -4.2672 1.00000 123 -4.2654 1.00000 124 -4.2588 1.00000 125 -4.2517 1.00000 126 -4.2514 1.00000 127 -4.2460 1.00000 128 -4.2420 1.00000 129 -4.1889 1.00000 130 -4.1715 1.00000 131 -4.1669 1.00000 132 -4.1553 1.00000 133 -4.1242 1.00000 134 -4.1078 1.00000 135 -4.1005 1.00000 136 -4.0957 1.00000 137 -4.0911 1.00000 138 -4.0883 1.00000 139 -4.0455 1.00000 140 -3.9650 1.00000 141 -3.9566 1.00000 142 -3.9508 1.00000 143 -3.9499 1.00000 144 -3.9458 1.00000 145 -3.9333 1.00000 146 -3.9305 1.00000 147 -3.9293 1.00000 148 -3.9177 1.00000 149 -3.8204 1.00000 150 -3.8191 1.00000 151 -3.7293 1.00000 152 -3.7238 1.00000 153 -3.7210 1.00000 154 -3.7177 1.00000 155 -3.7116 1.00000 156 -3.7017 1.00000 157 -3.6304 1.00000 158 -3.6235 1.00000 159 -3.6207 1.00000 160 -3.5325 1.00000 161 -3.4836 1.00000 162 -3.4734 1.00000 163 -3.4714 1.00000 164 -3.4688 1.00000 165 -3.4668 1.00000 166 -3.4569 1.00000 167 -3.3969 1.00000 168 -3.3857 1.00000 169 -3.3734 1.00000 170 -3.3712 1.00000 171 -3.3614 1.00000 172 -3.3565 1.00000 173 -3.3534 1.00000 174 -3.3511 1.00000 175 -3.3107 1.00000 176 -3.3002 1.00000 177 -3.2939 1.00000 178 -3.2838 1.00000 179 -3.2788 1.00000 180 -3.2774 1.00000 181 -3.2754 1.00000 182 -3.2728 1.00000 183 -3.2716 1.00000 184 -3.2684 1.00000 185 -3.2659 1.00000 186 -3.2643 1.00000 187 -3.2602 1.00000 188 -3.2562 1.00000 189 -3.2537 1.00000 190 -3.2521 1.00000 191 -3.2466 1.00000 192 -3.2407 1.00000 193 -3.2395 1.00000 194 -3.2285 1.00000 195 -3.1399 1.00000 196 -3.1375 1.00000 197 -3.1323 1.00000 198 -3.1303 1.00000 199 -3.1258 1.00000 200 -3.1215 1.00000 201 -3.0865 1.00000 202 -3.0776 1.00000 203 -3.0716 1.00000 204 -3.0574 1.00000 205 -3.0529 1.00000 206 -3.0357 1.00000 207 -3.0139 1.00000 208 -2.9978 1.00000 209 -2.9765 1.00000 210 -2.9746 1.00000 211 -2.9636 1.00000 212 -2.9527 1.00000 213 -2.9487 1.00000 214 -2.9413 1.00000 215 -2.9343 1.00000 216 -2.9230 1.00000 217 -2.8407 1.00000 218 -2.5684 1.00000 219 -2.5640 1.00000 220 -2.5630 1.00000 221 -2.5602 1.00000 222 -2.5552 1.00000 223 -2.5518 1.00000 224 -2.5001 1.00000 225 -2.4975 1.00000 226 -2.4971 1.00000 227 -2.4930 1.00000 228 -2.4911 1.00000 229 -2.4887 1.00000 230 -2.4532 1.00000 231 -2.4506 1.00000 232 -2.4458 1.00000 233 -2.3832 1.00000 234 -2.3757 1.00000 235 -2.3535 1.00000 236 -2.3021 1.00000 237 -2.2989 1.00000 238 -2.2958 1.00000 239 -2.2904 1.00000 240 -2.2887 1.00000 241 -2.2776 1.00000 242 -2.2326 1.00000 243 -2.2062 1.00000 244 -2.2014 1.00000 245 -2.2007 1.00000 246 -2.1958 1.00000 247 -2.1113 1.00000 248 -2.0611 1.00000 249 -1.9296 1.00000 250 -1.9209 1.00000 251 -1.9187 1.00000 252 -1.9001 1.00000 253 -1.8986 1.00000 254 -1.8963 1.00000 255 -1.8503 1.00000 256 -1.8415 1.00000 257 -1.8399 1.00000 258 -1.8250 1.00000 259 -1.8181 1.00000 260 -1.8149 1.00000 261 -1.8121 1.00000 262 -1.8079 1.00000 263 -1.7813 1.00000 264 -1.7804 1.00000 265 -1.7777 1.00000 266 -1.7759 1.00000 267 -1.7736 1.00000 268 -1.7652 1.00000 269 -1.6260 1.00000 270 -1.6193 1.00000 271 -1.6172 1.00000 272 -1.6018 1.00000 273 -1.5921 1.00000 274 -1.5884 1.00000 275 -1.5537 1.00000 276 -1.5480 1.00000 277 -1.5357 1.00000 278 -1.5307 1.00000 279 -1.5205 1.00000 280 -1.5024 1.00000 281 -1.4875 1.00000 282 -1.4800 1.00000 283 -1.4773 1.00000 284 -1.4730 1.00000 285 -1.4657 1.00000 286 -1.4586 1.00000 287 -1.4529 1.00000 288 -1.3424 1.00000 289 -1.3374 1.00000 290 -1.3278 1.00000 291 -1.3224 1.00000 292 -1.3193 1.00000 293 -1.3168 1.00000 294 -1.3017 1.00000 295 -1.2215 1.00000 296 -1.2161 1.00000 297 -1.2073 1.00000 298 -1.0346 1.00000 299 -1.0310 1.00000 300 -0.9991 1.00000 301 -0.8282 1.00000 302 -0.8192 1.00000 303 -0.8032 1.00000 304 -0.7976 1.00000 305 -0.7936 1.00000 306 -0.7910 1.00000 307 -0.7440 1.00000 308 -0.7416 1.00000 309 -0.7069 1.00000 310 -0.6094 1.00000 311 -0.6030 1.00000 312 -0.6016 1.00000 313 -0.5924 1.00000 314 -0.5868 1.00000 315 -0.5321 1.00000 316 -0.4933 1.00000 317 -0.4835 1.00000 318 -0.4309 1.00001 319 -0.4019 1.00035 320 -0.3996 1.00044 321 -0.3935 1.00080 322 -0.2928 0.90482 323 -0.2888 0.86295 324 -0.2434 0.17695 325 -0.2391 0.12681 326 -0.2293 0.03953 327 -0.2247 0.01146 328 -0.2221 -0.00081 329 -0.2188 -0.01359 330 -0.2175 -0.01756 331 -0.2160 -0.02138 332 -0.2137 -0.02660 333 -0.2128 -0.02820 334 -0.2083 -0.03360 335 -0.1925 -0.03034 336 -0.1654 -0.00854 337 -0.1635 -0.00753 338 -0.1620 -0.00683 339 -0.0235 -0.00000 340 -0.0093 -0.00000 341 -0.0062 -0.00000 342 -0.0002 -0.00000 343 0.0117 -0.00000 344 0.0144 -0.00000 345 0.0152 -0.00000 346 0.0184 -0.00000 347 0.0333 -0.00000 348 0.0341 -0.00000 349 0.0355 -0.00000 350 0.0409 -0.00000 351 0.0429 -0.00000 352 0.0452 -0.00000 353 0.1603 -0.00000 354 0.3055 -0.00000 355 0.3104 -0.00000 356 0.3165 -0.00000 357 0.3364 -0.00000 358 0.3376 -0.00000 359 0.3420 -0.00000 360 0.4319 -0.00000 361 0.6777 -0.00000 362 0.6834 -0.00000 363 0.7236 -0.00000 364 1.6345 0.00000 365 1.7959 0.00000 366 1.7974 0.00000 367 1.7999 0.00000 368 1.8020 0.00000 369 1.8025 0.00000 370 1.8036 0.00000 371 2.0670 0.00000 372 2.0805 0.00000 373 2.1044 0.00000 374 2.1111 0.00000 375 2.1214 0.00000 376 2.1288 0.00000 377 2.1349 0.00000 378 2.1438 0.00000 379 2.2790 0.00000 380 2.3182 0.00000 381 2.3209 0.00000 382 2.3313 0.00000 383 2.3352 0.00000 384 2.3457 0.00000 385 2.3740 0.00000 386 2.4661 0.00000 387 2.4716 0.00000 388 2.4970 0.00000 389 2.8092 0.00000 390 2.8144 0.00000 391 2.8215 0.00000 392 3.4101 0.00000 393 3.4354 0.00000 394 3.4437 0.00000 395 3.4495 0.00000 396 3.4753 0.00000 397 3.5387 0.00000 398 4.1940 0.00000 399 4.2710 0.00000 400 4.3252 0.00000 401 4.4188 0.00000 402 4.4340 0.00000 403 4.5278 0.00000 404 4.7554 0.00000 405 5.1479 0.00000 406 5.2188 0.00000 407 5.2409 0.00000 408 5.2754 0.00000 409 5.2922 0.00000 410 5.3176 0.00000 411 5.3681 0.00000 412 5.4055 0.00000 413 5.5541 0.00000 414 5.5639 0.00000 415 5.6716 0.00000 416 5.7540 0.00000 417 5.7969 0.00000 418 5.8288 0.00000 419 5.8600 0.00000 420 5.9578 0.00000 421 5.9706 0.00000 422 6.0254 0.00000 423 6.1320 0.00000 424 6.2389 0.00000 425 6.3130 0.00000 426 6.3348 0.00000 427 6.3754 0.00000 428 6.3867 0.00000 429 6.4513 0.00000 430 6.5586 0.00000 431 6.7101 0.00000 432 6.8047 0.00000 433 6.8384 0.00000 434 6.8694 0.00000 435 6.8892 0.00000 436 7.0437 0.00000 437 7.0541 0.00000 438 7.1055 0.00000 439 7.1274 0.00000 440 7.1917 0.00000 441 7.2388 0.00000 442 7.3054 0.00000 443 7.3721 0.00000 444 7.4091 0.00000 445 7.4156 0.00000 446 7.4602 0.00000 447 7.4901 0.00000 448 7.4996 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1564 1.00000 2 -22.2095 1.00000 3 -21.5072 1.00000 4 -20.6986 1.00000 5 -10.2070 1.00000 6 -9.8128 1.00000 7 -9.6265 1.00000 8 -9.4526 1.00000 9 -8.9464 1.00000 10 -8.3374 1.00000 11 -8.3348 1.00000 12 -8.2789 1.00000 13 -7.6473 1.00000 14 -7.4513 1.00000 15 -7.4448 1.00000 16 -7.3716 1.00000 17 -7.3132 1.00000 18 -7.1467 1.00000 19 -7.1212 1.00000 20 -7.1151 1.00000 21 -7.1069 1.00000 22 -7.0996 1.00000 23 -6.9326 1.00000 24 -6.9279 1.00000 25 -6.8727 1.00000 26 -6.7721 1.00000 27 -6.7688 1.00000 28 -6.7434 1.00000 29 -6.7077 1.00000 30 -6.7036 1.00000 31 -6.6526 1.00000 32 -6.6061 1.00000 33 -6.5764 1.00000 34 -6.5620 1.00000 35 -6.4881 1.00000 36 -6.4838 1.00000 37 -6.4764 1.00000 38 -6.3807 1.00000 39 -6.3695 1.00000 40 -6.3668 1.00000 41 -6.3447 1.00000 42 -6.3413 1.00000 43 -6.3155 1.00000 44 -6.2837 1.00000 45 -6.2365 1.00000 46 -6.2310 1.00000 47 -6.2203 1.00000 48 -6.1880 1.00000 49 -6.1310 1.00000 50 -6.1269 1.00000 51 -6.0589 1.00000 52 -6.0573 1.00000 53 -6.0408 1.00000 54 -6.0313 1.00000 55 -6.0176 1.00000 56 -6.0156 1.00000 57 -6.0014 1.00000 58 -5.9883 1.00000 59 -5.9723 1.00000 60 -5.9697 1.00000 61 -5.9646 1.00000 62 -5.9568 1.00000 63 -5.9517 1.00000 64 -5.9489 1.00000 65 -5.8854 1.00000 66 -5.8802 1.00000 67 -5.8179 1.00000 68 -5.7964 1.00000 69 -5.7679 1.00000 70 -5.7403 1.00000 71 -5.7030 1.00000 72 -5.6720 1.00000 73 -5.6278 1.00000 74 -5.6195 1.00000 75 -5.6168 1.00000 76 -5.5640 1.00000 77 -5.5400 1.00000 78 -5.5338 1.00000 79 -5.4254 1.00000 80 -5.4221 1.00000 81 -5.3160 1.00000 82 -5.3085 1.00000 83 -5.2487 1.00000 84 -5.2448 1.00000 85 -5.2165 1.00000 86 -5.1990 1.00000 87 -5.1867 1.00000 88 -5.0981 1.00000 89 -5.0944 1.00000 90 -5.0775 1.00000 91 -5.0730 1.00000 92 -5.0397 1.00000 93 -5.0212 1.00000 94 -5.0138 1.00000 95 -5.0042 1.00000 96 -4.9672 1.00000 97 -4.9133 1.00000 98 -4.9042 1.00000 99 -4.8708 1.00000 100 -4.8442 1.00000 101 -4.8149 1.00000 102 -4.8000 1.00000 103 -4.7917 1.00000 104 -4.7633 1.00000 105 -4.7561 1.00000 106 -4.7332 1.00000 107 -4.7259 1.00000 108 -4.6925 1.00000 109 -4.6441 1.00000 110 -4.6313 1.00000 111 -4.6078 1.00000 112 -4.5867 1.00000 113 -4.5761 1.00000 114 -4.5586 1.00000 115 -4.5218 1.00000 116 -4.5112 1.00000 117 -4.4714 1.00000 118 -4.3887 1.00000 119 -4.3825 1.00000 120 -4.3649 1.00000 121 -4.3444 1.00000 122 -4.3351 1.00000 123 -4.2743 1.00000 124 -4.2611 1.00000 125 -4.2387 1.00000 126 -4.1858 1.00000 127 -4.1790 1.00000 128 -4.1770 1.00000 129 -4.1694 1.00000 130 -4.1484 1.00000 131 -4.1125 1.00000 132 -4.0764 1.00000 133 -4.0709 1.00000 134 -4.0688 1.00000 135 -4.0606 1.00000 136 -4.0489 1.00000 137 -4.0213 1.00000 138 -4.0114 1.00000 139 -3.9990 1.00000 140 -3.9737 1.00000 141 -3.9659 1.00000 142 -3.9448 1.00000 143 -3.9417 1.00000 144 -3.9053 1.00000 145 -3.8952 1.00000 146 -3.8643 1.00000 147 -3.7930 1.00000 148 -3.7796 1.00000 149 -3.7709 1.00000 150 -3.7627 1.00000 151 -3.7528 1.00000 152 -3.7490 1.00000 153 -3.7340 1.00000 154 -3.6935 1.00000 155 -3.6794 1.00000 156 -3.6636 1.00000 157 -3.6439 1.00000 158 -3.6388 1.00000 159 -3.6143 1.00000 160 -3.6070 1.00000 161 -3.5733 1.00000 162 -3.5693 1.00000 163 -3.5630 1.00000 164 -3.5565 1.00000 165 -3.5490 1.00000 166 -3.5383 1.00000 167 -3.5198 1.00000 168 -3.5158 1.00000 169 -3.5042 1.00000 170 -3.5012 1.00000 171 -3.4546 1.00000 172 -3.4490 1.00000 173 -3.4388 1.00000 174 -3.4190 1.00000 175 -3.4055 1.00000 176 -3.4012 1.00000 177 -3.3866 1.00000 178 -3.3761 1.00000 179 -3.3628 1.00000 180 -3.3613 1.00000 181 -3.3522 1.00000 182 -3.3104 1.00000 183 -3.2914 1.00000 184 -3.2768 1.00000 185 -3.2629 1.00000 186 -3.2468 1.00000 187 -3.2364 1.00000 188 -3.2242 1.00000 189 -3.2215 1.00000 190 -3.2126 1.00000 191 -3.2059 1.00000 192 -3.1978 1.00000 193 -3.1903 1.00000 194 -3.1757 1.00000 195 -3.1671 1.00000 196 -3.1633 1.00000 197 -3.1514 1.00000 198 -3.1142 1.00000 199 -3.1019 1.00000 200 -3.0180 1.00000 201 -3.0047 1.00000 202 -2.9975 1.00000 203 -2.9760 1.00000 204 -2.9260 1.00000 205 -2.9162 1.00000 206 -2.9018 1.00000 207 -2.8973 1.00000 208 -2.8868 1.00000 209 -2.8645 1.00000 210 -2.8015 1.00000 211 -2.7841 1.00000 212 -2.7805 1.00000 213 -2.7741 1.00000 214 -2.7628 1.00000 215 -2.6326 1.00000 216 -2.6206 1.00000 217 -2.6160 1.00000 218 -2.6080 1.00000 219 -2.5884 1.00000 220 -2.5686 1.00000 221 -2.4613 1.00000 222 -2.4531 1.00000 223 -2.4482 1.00000 224 -2.4432 1.00000 225 -2.4367 1.00000 226 -2.4328 1.00000 227 -2.4285 1.00000 228 -2.4241 1.00000 229 -2.4151 1.00000 230 -2.4110 1.00000 231 -2.4035 1.00000 232 -2.3733 1.00000 233 -2.3517 1.00000 234 -2.3409 1.00000 235 -2.3304 1.00000 236 -2.3230 1.00000 237 -2.2458 1.00000 238 -2.2430 1.00000 239 -2.2297 1.00000 240 -2.2212 1.00000 241 -2.1925 1.00000 242 -2.1824 1.00000 243 -2.1658 1.00000 244 -2.1203 1.00000 245 -2.0760 1.00000 246 -2.0538 1.00000 247 -2.0344 1.00000 248 -2.0200 1.00000 249 -1.9892 1.00000 250 -1.9788 1.00000 251 -1.9585 1.00000 252 -1.9539 1.00000 253 -1.8740 1.00000 254 -1.8582 1.00000 255 -1.8514 1.00000 256 -1.8333 1.00000 257 -1.7785 1.00000 258 -1.7696 1.00000 259 -1.6877 1.00000 260 -1.6655 1.00000 261 -1.6610 1.00000 262 -1.6484 1.00000 263 -1.6387 1.00000 264 -1.6276 1.00000 265 -1.6206 1.00000 266 -1.5845 1.00000 267 -1.5761 1.00000 268 -1.4908 1.00000 269 -1.4809 1.00000 270 -1.4653 1.00000 271 -1.4618 1.00000 272 -1.4530 1.00000 273 -1.4419 1.00000 274 -1.4049 1.00000 275 -1.3955 1.00000 276 -1.3800 1.00000 277 -1.3715 1.00000 278 -1.3675 1.00000 279 -1.3634 1.00000 280 -1.3589 1.00000 281 -1.3360 1.00000 282 -1.3259 1.00000 283 -1.3171 1.00000 284 -1.2947 1.00000 285 -1.2715 1.00000 286 -1.2620 1.00000 287 -1.2428 1.00000 288 -1.2106 1.00000 289 -1.1953 1.00000 290 -1.1711 1.00000 291 -1.1648 1.00000 292 -1.1171 1.00000 293 -1.1078 1.00000 294 -1.1057 1.00000 295 -1.1021 1.00000 296 -1.0820 1.00000 297 -1.0510 1.00000 298 -0.9478 1.00000 299 -0.9347 1.00000 300 -0.9103 1.00000 301 -0.8958 1.00000 302 -0.8845 1.00000 303 -0.8775 1.00000 304 -0.8616 1.00000 305 -0.8324 1.00000 306 -0.8148 1.00000 307 -0.7742 1.00000 308 -0.7666 1.00000 309 -0.7481 1.00000 310 -0.7102 1.00000 311 -0.6982 1.00000 312 -0.6949 1.00000 313 -0.6788 1.00000 314 -0.6458 1.00000 315 -0.6286 1.00000 316 -0.6269 1.00000 317 -0.5858 1.00000 318 -0.5793 1.00000 319 -0.5710 1.00000 320 -0.5566 1.00000 321 -0.5188 1.00000 322 -0.5121 1.00000 323 -0.4787 1.00000 324 -0.4704 1.00000 325 -0.4546 1.00000 326 -0.4481 1.00000 327 -0.4441 1.00000 328 -0.4354 1.00001 329 -0.4305 1.00001 330 -0.3996 1.00044 331 -0.3963 1.00061 332 -0.3890 1.00120 333 -0.3850 1.00170 334 -0.3719 1.00477 335 -0.3703 1.00537 336 -0.3238 1.03523 337 -0.2818 0.77507 338 -0.2583 0.39694 339 -0.2513 0.28600 340 -0.2397 0.13329 341 -0.2010 -0.03518 342 -0.1921 -0.02994 343 -0.1875 -0.02591 344 -0.1842 -0.02287 345 -0.1779 -0.01724 346 -0.1720 -0.01266 347 -0.1524 -0.00342 348 -0.1515 -0.00319 349 -0.0285 -0.00000 350 0.0024 -0.00000 351 0.0030 -0.00000 352 0.0412 -0.00000 353 0.0496 -0.00000 354 0.0686 -0.00000 355 0.0764 -0.00000 356 0.0777 -0.00000 357 0.2765 -0.00000 358 0.3886 -0.00000 359 0.4093 -0.00000 360 0.4110 -0.00000 361 0.5130 -0.00000 362 0.5548 -0.00000 363 0.5833 -0.00000 364 0.5914 -0.00000 365 0.6760 -0.00000 366 1.2183 0.00000 367 1.3412 0.00000 368 1.3476 0.00000 369 1.4138 0.00000 370 1.5143 0.00000 371 1.5997 0.00000 372 1.6414 0.00000 373 1.6968 0.00000 374 1.7161 0.00000 375 1.7202 0.00000 376 1.8192 0.00000 377 1.9282 0.00000 378 2.0354 0.00000 379 2.0468 0.00000 380 2.2171 0.00000 381 2.2268 0.00000 382 2.6882 0.00000 383 2.7109 0.00000 384 2.7301 0.00000 385 2.7613 0.00000 386 2.9139 0.00000 387 3.0240 0.00000 388 3.2608 0.00000 389 3.2625 0.00000 390 3.2936 0.00000 391 3.3175 0.00000 392 3.7140 0.00000 393 3.7492 0.00000 394 3.8515 0.00000 395 3.9143 0.00000 396 3.9888 0.00000 397 4.0338 0.00000 398 4.0634 0.00000 399 4.1822 0.00000 400 4.2007 0.00000 401 4.7411 0.00000 402 4.9847 0.00000 403 4.9949 0.00000 404 5.0518 0.00000 405 5.1463 0.00000 406 5.1808 0.00000 407 5.2284 0.00000 408 5.3236 0.00000 409 5.3539 0.00000 410 5.3798 0.00000 411 5.4115 0.00000 412 5.4830 0.00000 413 5.6435 0.00000 414 5.6532 0.00000 415 5.6933 0.00000 416 5.7495 0.00000 417 5.8569 0.00000 418 5.8721 0.00000 419 5.9063 0.00000 420 5.9273 0.00000 421 5.9319 0.00000 422 5.9360 0.00000 423 5.9511 0.00000 424 5.9985 0.00000 425 6.0473 0.00000 426 6.1057 0.00000 427 6.2083 0.00000 428 6.2792 0.00000 429 6.4101 0.00000 430 6.4443 0.00000 431 6.4793 0.00000 432 6.5284 0.00000 433 6.6268 0.00000 434 6.6616 0.00000 435 6.7030 0.00000 436 6.7150 0.00000 437 6.7384 0.00000 438 6.7617 0.00000 439 6.7889 0.00000 440 6.8412 0.00000 441 6.8555 0.00000 442 6.9025 0.00000 443 6.9296 0.00000 444 6.9757 0.00000 445 6.9991 0.00000 446 7.1211 0.00000 447 7.2534 0.00000 448 7.3386 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1564 1.00000 2 -22.2095 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2070 1.00000 6 -9.8128 1.00000 7 -9.6263 1.00000 8 -9.4526 1.00000 9 -8.9466 1.00000 10 -8.3381 1.00000 11 -8.3340 1.00000 12 -8.2789 1.00000 13 -7.6462 1.00000 14 -7.4526 1.00000 15 -7.4437 1.00000 16 -7.3736 1.00000 17 -7.3169 1.00000 18 -7.1475 1.00000 19 -7.1212 1.00000 20 -7.1126 1.00000 21 -7.1086 1.00000 22 -7.0961 1.00000 23 -6.9308 1.00000 24 -6.9273 1.00000 25 -6.8726 1.00000 26 -6.7739 1.00000 27 -6.7672 1.00000 28 -6.7422 1.00000 29 -6.7077 1.00000 30 -6.7029 1.00000 31 -6.6504 1.00000 32 -6.6066 1.00000 33 -6.5753 1.00000 34 -6.5669 1.00000 35 -6.4883 1.00000 36 -6.4856 1.00000 37 -6.4813 1.00000 38 -6.3824 1.00000 39 -6.3696 1.00000 40 -6.3655 1.00000 41 -6.3445 1.00000 42 -6.3383 1.00000 43 -6.3162 1.00000 44 -6.2848 1.00000 45 -6.2381 1.00000 46 -6.2317 1.00000 47 -6.2200 1.00000 48 -6.1865 1.00000 49 -6.1281 1.00000 50 -6.1244 1.00000 51 -6.0640 1.00000 52 -6.0560 1.00000 53 -6.0380 1.00000 54 -6.0316 1.00000 55 -6.0178 1.00000 56 -6.0155 1.00000 57 -6.0021 1.00000 58 -5.9894 1.00000 59 -5.9676 1.00000 60 -5.9647 1.00000 61 -5.9608 1.00000 62 -5.9585 1.00000 63 -5.9534 1.00000 64 -5.9488 1.00000 65 -5.8872 1.00000 66 -5.8787 1.00000 67 -5.8213 1.00000 68 -5.7974 1.00000 69 -5.7708 1.00000 70 -5.7386 1.00000 71 -5.7025 1.00000 72 -5.6732 1.00000 73 -5.6280 1.00000 74 -5.6172 1.00000 75 -5.6163 1.00000 76 -5.5631 1.00000 77 -5.5406 1.00000 78 -5.5342 1.00000 79 -5.4268 1.00000 80 -5.4237 1.00000 81 -5.3153 1.00000 82 -5.3115 1.00000 83 -5.2481 1.00000 84 -5.2431 1.00000 85 -5.2089 1.00000 86 -5.1990 1.00000 87 -5.1934 1.00000 88 -5.1002 1.00000 89 -5.0953 1.00000 90 -5.0792 1.00000 91 -5.0731 1.00000 92 -5.0306 1.00000 93 -5.0220 1.00000 94 -5.0058 1.00000 95 -5.0018 1.00000 96 -4.9861 1.00000 97 -4.9090 1.00000 98 -4.9049 1.00000 99 -4.8601 1.00000 100 -4.8450 1.00000 101 -4.8246 1.00000 102 -4.8027 1.00000 103 -4.7890 1.00000 104 -4.7613 1.00000 105 -4.7597 1.00000 106 -4.7416 1.00000 107 -4.7298 1.00000 108 -4.6703 1.00000 109 -4.6400 1.00000 110 -4.6339 1.00000 111 -4.6086 1.00000 112 -4.5972 1.00000 113 -4.5805 1.00000 114 -4.5561 1.00000 115 -4.5228 1.00000 116 -4.5113 1.00000 117 -4.4726 1.00000 118 -4.3904 1.00000 119 -4.3822 1.00000 120 -4.3695 1.00000 121 -4.3480 1.00000 122 -4.3313 1.00000 123 -4.2782 1.00000 124 -4.2548 1.00000 125 -4.2270 1.00000 126 -4.1862 1.00000 127 -4.1776 1.00000 128 -4.1708 1.00000 129 -4.1567 1.00000 130 -4.1463 1.00000 131 -4.1324 1.00000 132 -4.0769 1.00000 133 -4.0693 1.00000 134 -4.0681 1.00000 135 -4.0650 1.00000 136 -4.0519 1.00000 137 -4.0190 1.00000 138 -4.0105 1.00000 139 -3.9982 1.00000 140 -3.9790 1.00000 141 -3.9620 1.00000 142 -3.9466 1.00000 143 -3.9354 1.00000 144 -3.8983 1.00000 145 -3.8802 1.00000 146 -3.8773 1.00000 147 -3.7885 1.00000 148 -3.7801 1.00000 149 -3.7702 1.00000 150 -3.7627 1.00000 151 -3.7537 1.00000 152 -3.7504 1.00000 153 -3.7322 1.00000 154 -3.6930 1.00000 155 -3.6800 1.00000 156 -3.6646 1.00000 157 -3.6435 1.00000 158 -3.6407 1.00000 159 -3.6117 1.00000 160 -3.6091 1.00000 161 -3.5757 1.00000 162 -3.5698 1.00000 163 -3.5668 1.00000 164 -3.5560 1.00000 165 -3.5505 1.00000 166 -3.5388 1.00000 167 -3.5295 1.00000 168 -3.5187 1.00000 169 -3.5072 1.00000 170 -3.4965 1.00000 171 -3.4554 1.00000 172 -3.4497 1.00000 173 -3.4250 1.00000 174 -3.4197 1.00000 175 -3.4142 1.00000 176 -3.4029 1.00000 177 -3.3870 1.00000 178 -3.3833 1.00000 179 -3.3669 1.00000 180 -3.3598 1.00000 181 -3.3561 1.00000 182 -3.3038 1.00000 183 -3.2945 1.00000 184 -3.2777 1.00000 185 -3.2599 1.00000 186 -3.2552 1.00000 187 -3.2371 1.00000 188 -3.2243 1.00000 189 -3.2216 1.00000 190 -3.2089 1.00000 191 -3.2025 1.00000 192 -3.1963 1.00000 193 -3.1871 1.00000 194 -3.1740 1.00000 195 -3.1708 1.00000 196 -3.1627 1.00000 197 -3.1526 1.00000 198 -3.1144 1.00000 199 -3.1017 1.00000 200 -3.0151 1.00000 201 -3.0007 1.00000 202 -2.9941 1.00000 203 -2.9912 1.00000 204 -2.9261 1.00000 205 -2.9118 1.00000 206 -2.9046 1.00000 207 -2.8916 1.00000 208 -2.8896 1.00000 209 -2.8582 1.00000 210 -2.8001 1.00000 211 -2.7812 1.00000 212 -2.7762 1.00000 213 -2.7704 1.00000 214 -2.7628 1.00000 215 -2.6304 1.00000 216 -2.6234 1.00000 217 -2.6148 1.00000 218 -2.6111 1.00000 219 -2.5975 1.00000 220 -2.5701 1.00000 221 -2.4577 1.00000 222 -2.4560 1.00000 223 -2.4496 1.00000 224 -2.4441 1.00000 225 -2.4369 1.00000 226 -2.4352 1.00000 227 -2.4268 1.00000 228 -2.4253 1.00000 229 -2.4215 1.00000 230 -2.4148 1.00000 231 -2.3979 1.00000 232 -2.3745 1.00000 233 -2.3543 1.00000 234 -2.3378 1.00000 235 -2.3290 1.00000 236 -2.3216 1.00000 237 -2.2435 1.00000 238 -2.2380 1.00000 239 -2.2318 1.00000 240 -2.2294 1.00000 241 -2.1931 1.00000 242 -2.1755 1.00000 243 -2.1600 1.00000 244 -2.1143 1.00000 245 -2.0771 1.00000 246 -2.0578 1.00000 247 -2.0339 1.00000 248 -2.0230 1.00000 249 -1.9875 1.00000 250 -1.9765 1.00000 251 -1.9593 1.00000 252 -1.9519 1.00000 253 -1.8709 1.00000 254 -1.8645 1.00000 255 -1.8527 1.00000 256 -1.8354 1.00000 257 -1.7746 1.00000 258 -1.7714 1.00000 259 -1.6832 1.00000 260 -1.6712 1.00000 261 -1.6625 1.00000 262 -1.6457 1.00000 263 -1.6341 1.00000 264 -1.6262 1.00000 265 -1.6213 1.00000 266 -1.5861 1.00000 267 -1.5771 1.00000 268 -1.4922 1.00000 269 -1.4784 1.00000 270 -1.4633 1.00000 271 -1.4611 1.00000 272 -1.4513 1.00000 273 -1.4450 1.00000 274 -1.4039 1.00000 275 -1.3990 1.00000 276 -1.3824 1.00000 277 -1.3766 1.00000 278 -1.3677 1.00000 279 -1.3624 1.00000 280 -1.3570 1.00000 281 -1.3359 1.00000 282 -1.3273 1.00000 283 -1.3194 1.00000 284 -1.2959 1.00000 285 -1.2722 1.00000 286 -1.2605 1.00000 287 -1.2455 1.00000 288 -1.2120 1.00000 289 -1.1880 1.00000 290 -1.1702 1.00000 291 -1.1658 1.00000 292 -1.1164 1.00000 293 -1.1077 1.00000 294 -1.1058 1.00000 295 -1.1010 1.00000 296 -1.0825 1.00000 297 -1.0551 1.00000 298 -0.9494 1.00000 299 -0.9351 1.00000 300 -0.9077 1.00000 301 -0.8952 1.00000 302 -0.8818 1.00000 303 -0.8787 1.00000 304 -0.8618 1.00000 305 -0.8340 1.00000 306 -0.8111 1.00000 307 -0.7791 1.00000 308 -0.7686 1.00000 309 -0.7474 1.00000 310 -0.7105 1.00000 311 -0.6968 1.00000 312 -0.6952 1.00000 313 -0.6765 1.00000 314 -0.6468 1.00000 315 -0.6284 1.00000 316 -0.6241 1.00000 317 -0.5846 1.00000 318 -0.5782 1.00000 319 -0.5715 1.00000 320 -0.5591 1.00000 321 -0.5165 1.00000 322 -0.5137 1.00000 323 -0.4784 1.00000 324 -0.4760 1.00000 325 -0.4527 1.00000 326 -0.4491 1.00000 327 -0.4424 1.00000 328 -0.4345 1.00001 329 -0.4318 1.00001 330 -0.3987 1.00049 331 -0.3958 1.00064 332 -0.3889 1.00121 333 -0.3869 1.00144 334 -0.3708 1.00516 335 -0.3658 1.00731 336 -0.3207 1.03371 337 -0.2809 0.76257 338 -0.2557 0.35461 339 -0.2492 0.25488 340 -0.2380 0.11537 341 -0.1996 -0.03474 342 -0.1913 -0.02929 343 -0.1876 -0.02599 344 -0.1826 -0.02141 345 -0.1794 -0.01850 346 -0.1758 -0.01549 347 -0.1534 -0.00369 348 -0.1508 -0.00302 349 -0.0301 -0.00000 350 -0.0004 -0.00000 351 0.0026 -0.00000 352 0.0396 -0.00000 353 0.0495 -0.00000 354 0.0687 -0.00000 355 0.0760 -0.00000 356 0.0788 -0.00000 357 0.2795 -0.00000 358 0.3887 -0.00000 359 0.4083 -0.00000 360 0.4111 -0.00000 361 0.5116 -0.00000 362 0.5558 -0.00000 363 0.5826 -0.00000 364 0.5941 -0.00000 365 0.6797 -0.00000 366 1.2162 0.00000 367 1.3408 0.00000 368 1.3483 0.00000 369 1.4193 0.00000 370 1.5115 0.00000 371 1.5985 0.00000 372 1.6352 0.00000 373 1.6984 0.00000 374 1.7156 0.00000 375 1.7187 0.00000 376 1.8168 0.00000 377 1.9360 0.00000 378 2.0370 0.00000 379 2.0426 0.00000 380 2.2180 0.00000 381 2.2231 0.00000 382 2.6854 0.00000 383 2.7180 0.00000 384 2.7245 0.00000 385 2.7638 0.00000 386 2.9174 0.00000 387 3.0090 0.00000 388 3.2615 0.00000 389 3.2628 0.00000 390 3.2957 0.00000 391 3.3133 0.00000 392 3.7087 0.00000 393 3.7489 0.00000 394 3.8772 0.00000 395 3.9060 0.00000 396 3.9791 0.00000 397 4.0352 0.00000 398 4.0767 0.00000 399 4.1837 0.00000 400 4.1999 0.00000 401 4.7116 0.00000 402 4.9906 0.00000 403 4.9946 0.00000 404 5.0765 0.00000 405 5.1234 0.00000 406 5.1740 0.00000 407 5.2125 0.00000 408 5.3387 0.00000 409 5.3727 0.00000 410 5.4022 0.00000 411 5.4480 0.00000 412 5.4851 0.00000 413 5.6124 0.00000 414 5.6794 0.00000 415 5.7133 0.00000 416 5.7536 0.00000 417 5.8445 0.00000 418 5.8745 0.00000 419 5.9190 0.00000 420 5.9231 0.00000 421 5.9305 0.00000 422 5.9402 0.00000 423 5.9717 0.00000 424 6.0070 0.00000 425 6.0226 0.00000 426 6.0742 0.00000 427 6.1565 0.00000 428 6.2538 0.00000 429 6.3743 0.00000 430 6.4426 0.00000 431 6.4696 0.00000 432 6.5168 0.00000 433 6.6042 0.00000 434 6.6652 0.00000 435 6.6980 0.00000 436 6.7038 0.00000 437 6.7327 0.00000 438 6.7653 0.00000 439 6.8021 0.00000 440 6.8433 0.00000 441 6.8866 0.00000 442 6.9155 0.00000 443 6.9930 0.00000 444 7.0539 0.00000 445 7.1282 0.00000 446 7.1706 0.00000 447 7.2828 0.00000 448 7.6457 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1564 1.00000 2 -22.2095 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2070 1.00000 6 -9.8130 1.00000 7 -9.6264 1.00000 8 -9.4526 1.00000 9 -8.9467 1.00000 10 -8.3364 1.00000 11 -8.3345 1.00000 12 -8.2791 1.00000 13 -7.6481 1.00000 14 -7.4488 1.00000 15 -7.4448 1.00000 16 -7.3733 1.00000 17 -7.3127 1.00000 18 -7.1458 1.00000 19 -7.1211 1.00000 20 -7.1163 1.00000 21 -7.1085 1.00000 22 -7.1009 1.00000 23 -6.9337 1.00000 24 -6.9258 1.00000 25 -6.8729 1.00000 26 -6.7719 1.00000 27 -6.7691 1.00000 28 -6.7430 1.00000 29 -6.7081 1.00000 30 -6.7024 1.00000 31 -6.6495 1.00000 32 -6.6071 1.00000 33 -6.5863 1.00000 34 -6.5580 1.00000 35 -6.4867 1.00000 36 -6.4835 1.00000 37 -6.4764 1.00000 38 -6.3782 1.00000 39 -6.3720 1.00000 40 -6.3666 1.00000 41 -6.3458 1.00000 42 -6.3427 1.00000 43 -6.3157 1.00000 44 -6.2838 1.00000 45 -6.2371 1.00000 46 -6.2325 1.00000 47 -6.2178 1.00000 48 -6.1841 1.00000 49 -6.1317 1.00000 50 -6.1269 1.00000 51 -6.0557 1.00000 52 -6.0528 1.00000 53 -6.0411 1.00000 54 -6.0311 1.00000 55 -6.0179 1.00000 56 -6.0165 1.00000 57 -5.9931 1.00000 58 -5.9895 1.00000 59 -5.9786 1.00000 60 -5.9673 1.00000 61 -5.9644 1.00000 62 -5.9564 1.00000 63 -5.9509 1.00000 64 -5.9482 1.00000 65 -5.8851 1.00000 66 -5.8817 1.00000 67 -5.8190 1.00000 68 -5.7965 1.00000 69 -5.7739 1.00000 70 -5.7414 1.00000 71 -5.7050 1.00000 72 -5.6682 1.00000 73 -5.6270 1.00000 74 -5.6199 1.00000 75 -5.6164 1.00000 76 -5.5591 1.00000 77 -5.5419 1.00000 78 -5.5358 1.00000 79 -5.4241 1.00000 80 -5.4220 1.00000 81 -5.3152 1.00000 82 -5.3094 1.00000 83 -5.2542 1.00000 84 -5.2487 1.00000 85 -5.2126 1.00000 86 -5.1998 1.00000 87 -5.1872 1.00000 88 -5.1034 1.00000 89 -5.0953 1.00000 90 -5.0812 1.00000 91 -5.0745 1.00000 92 -5.0340 1.00000 93 -5.0224 1.00000 94 -5.0101 1.00000 95 -5.0024 1.00000 96 -4.9681 1.00000 97 -4.9241 1.00000 98 -4.9042 1.00000 99 -4.8694 1.00000 100 -4.8443 1.00000 101 -4.8038 1.00000 102 -4.7937 1.00000 103 -4.7872 1.00000 104 -4.7618 1.00000 105 -4.7573 1.00000 106 -4.7359 1.00000 107 -4.7241 1.00000 108 -4.6850 1.00000 109 -4.6433 1.00000 110 -4.6313 1.00000 111 -4.6098 1.00000 112 -4.6060 1.00000 113 -4.5791 1.00000 114 -4.5589 1.00000 115 -4.5234 1.00000 116 -4.5069 1.00000 117 -4.4644 1.00000 118 -4.3941 1.00000 119 -4.3840 1.00000 120 -4.3781 1.00000 121 -4.3462 1.00000 122 -4.3303 1.00000 123 -4.2739 1.00000 124 -4.2548 1.00000 125 -4.2193 1.00000 126 -4.1866 1.00000 127 -4.1751 1.00000 128 -4.1733 1.00000 129 -4.1611 1.00000 130 -4.1452 1.00000 131 -4.1323 1.00000 132 -4.0792 1.00000 133 -4.0704 1.00000 134 -4.0682 1.00000 135 -4.0588 1.00000 136 -4.0485 1.00000 137 -4.0121 1.00000 138 -4.0059 1.00000 139 -4.0032 1.00000 140 -3.9768 1.00000 141 -3.9664 1.00000 142 -3.9480 1.00000 143 -3.9426 1.00000 144 -3.9078 1.00000 145 -3.8963 1.00000 146 -3.8708 1.00000 147 -3.7908 1.00000 148 -3.7770 1.00000 149 -3.7732 1.00000 150 -3.7613 1.00000 151 -3.7511 1.00000 152 -3.7482 1.00000 153 -3.7320 1.00000 154 -3.6871 1.00000 155 -3.6797 1.00000 156 -3.6622 1.00000 157 -3.6460 1.00000 158 -3.6424 1.00000 159 -3.6156 1.00000 160 -3.6052 1.00000 161 -3.5779 1.00000 162 -3.5711 1.00000 163 -3.5656 1.00000 164 -3.5579 1.00000 165 -3.5502 1.00000 166 -3.5435 1.00000 167 -3.5310 1.00000 168 -3.5204 1.00000 169 -3.5055 1.00000 170 -3.4983 1.00000 171 -3.4564 1.00000 172 -3.4513 1.00000 173 -3.4291 1.00000 174 -3.4150 1.00000 175 -3.4101 1.00000 176 -3.4023 1.00000 177 -3.3908 1.00000 178 -3.3823 1.00000 179 -3.3658 1.00000 180 -3.3588 1.00000 181 -3.3555 1.00000 182 -3.3059 1.00000 183 -3.2974 1.00000 184 -3.2778 1.00000 185 -3.2576 1.00000 186 -3.2475 1.00000 187 -3.2366 1.00000 188 -3.2244 1.00000 189 -3.2184 1.00000 190 -3.2117 1.00000 191 -3.2076 1.00000 192 -3.1918 1.00000 193 -3.1846 1.00000 194 -3.1705 1.00000 195 -3.1645 1.00000 196 -3.1601 1.00000 197 -3.1501 1.00000 198 -3.1261 1.00000 199 -3.1023 1.00000 200 -3.0075 1.00000 201 -3.0046 1.00000 202 -2.9960 1.00000 203 -2.9851 1.00000 204 -2.9248 1.00000 205 -2.9170 1.00000 206 -2.9040 1.00000 207 -2.8925 1.00000 208 -2.8852 1.00000 209 -2.8702 1.00000 210 -2.8019 1.00000 211 -2.7831 1.00000 212 -2.7792 1.00000 213 -2.7769 1.00000 214 -2.7602 1.00000 215 -2.6307 1.00000 216 -2.6245 1.00000 217 -2.6158 1.00000 218 -2.6101 1.00000 219 -2.5992 1.00000 220 -2.5597 1.00000 221 -2.4621 1.00000 222 -2.4550 1.00000 223 -2.4461 1.00000 224 -2.4404 1.00000 225 -2.4361 1.00000 226 -2.4327 1.00000 227 -2.4301 1.00000 228 -2.4252 1.00000 229 -2.4205 1.00000 230 -2.4154 1.00000 231 -2.3909 1.00000 232 -2.3736 1.00000 233 -2.3515 1.00000 234 -2.3405 1.00000 235 -2.3282 1.00000 236 -2.3219 1.00000 237 -2.2462 1.00000 238 -2.2415 1.00000 239 -2.2289 1.00000 240 -2.2271 1.00000 241 -2.1931 1.00000 242 -2.1704 1.00000 243 -2.1621 1.00000 244 -2.1252 1.00000 245 -2.0695 1.00000 246 -2.0558 1.00000 247 -2.0309 1.00000 248 -2.0248 1.00000 249 -1.9840 1.00000 250 -1.9731 1.00000 251 -1.9649 1.00000 252 -1.9581 1.00000 253 -1.8707 1.00000 254 -1.8633 1.00000 255 -1.8473 1.00000 256 -1.8415 1.00000 257 -1.7752 1.00000 258 -1.7685 1.00000 259 -1.6886 1.00000 260 -1.6691 1.00000 261 -1.6640 1.00000 262 -1.6438 1.00000 263 -1.6380 1.00000 264 -1.6237 1.00000 265 -1.6203 1.00000 266 -1.5859 1.00000 267 -1.5769 1.00000 268 -1.4889 1.00000 269 -1.4820 1.00000 270 -1.4679 1.00000 271 -1.4600 1.00000 272 -1.4545 1.00000 273 -1.4445 1.00000 274 -1.4014 1.00000 275 -1.3957 1.00000 276 -1.3813 1.00000 277 -1.3700 1.00000 278 -1.3652 1.00000 279 -1.3623 1.00000 280 -1.3567 1.00000 281 -1.3340 1.00000 282 -1.3275 1.00000 283 -1.3214 1.00000 284 -1.2942 1.00000 285 -1.2717 1.00000 286 -1.2600 1.00000 287 -1.2450 1.00000 288 -1.2139 1.00000 289 -1.1997 1.00000 290 -1.1696 1.00000 291 -1.1669 1.00000 292 -1.1154 1.00000 293 -1.1081 1.00000 294 -1.1026 1.00000 295 -1.1005 1.00000 296 -1.0816 1.00000 297 -1.0537 1.00000 298 -0.9471 1.00000 299 -0.9353 1.00000 300 -0.9192 1.00000 301 -0.8930 1.00000 302 -0.8834 1.00000 303 -0.8789 1.00000 304 -0.8472 1.00000 305 -0.8327 1.00000 306 -0.8172 1.00000 307 -0.7759 1.00000 308 -0.7672 1.00000 309 -0.7471 1.00000 310 -0.7080 1.00000 311 -0.6968 1.00000 312 -0.6946 1.00000 313 -0.6804 1.00000 314 -0.6468 1.00000 315 -0.6299 1.00000 316 -0.6289 1.00000 317 -0.5821 1.00000 318 -0.5785 1.00000 319 -0.5738 1.00000 320 -0.5595 1.00000 321 -0.5175 1.00000 322 -0.5135 1.00000 323 -0.4806 1.00000 324 -0.4711 1.00000 325 -0.4581 1.00000 326 -0.4507 1.00000 327 -0.4436 1.00000 328 -0.4334 1.00001 329 -0.4286 1.00002 330 -0.3975 1.00055 331 -0.3962 1.00062 332 -0.3876 1.00135 333 -0.3863 1.00152 334 -0.3732 1.00436 335 -0.3657 1.00736 336 -0.3281 1.03512 337 -0.2796 0.74479 338 -0.2565 0.36796 339 -0.2482 0.24137 340 -0.2390 0.12590 341 -0.1988 -0.03440 342 -0.1908 -0.02887 343 -0.1835 -0.02227 344 -0.1823 -0.02111 345 -0.1766 -0.01617 346 -0.1716 -0.01237 347 -0.1536 -0.00375 348 -0.1499 -0.00282 349 -0.0185 -0.00000 350 0.0027 -0.00000 351 0.0065 -0.00000 352 0.0350 -0.00000 353 0.0464 -0.00000 354 0.0637 -0.00000 355 0.0761 -0.00000 356 0.0774 -0.00000 357 0.2729 -0.00000 358 0.3936 -0.00000 359 0.4097 -0.00000 360 0.4106 -0.00000 361 0.5162 -0.00000 362 0.5463 -0.00000 363 0.5845 -0.00000 364 0.5912 -0.00000 365 0.6710 -0.00000 366 1.2197 0.00000 367 1.3443 0.00000 368 1.3474 0.00000 369 1.4062 0.00000 370 1.5085 0.00000 371 1.5942 0.00000 372 1.6517 0.00000 373 1.6983 0.00000 374 1.7151 0.00000 375 1.7185 0.00000 376 1.8411 0.00000 377 1.9163 0.00000 378 2.0341 0.00000 379 2.0416 0.00000 380 2.2164 0.00000 381 2.2229 0.00000 382 2.6929 0.00000 383 2.7112 0.00000 384 2.7282 0.00000 385 2.7556 0.00000 386 2.9000 0.00000 387 3.0404 0.00000 388 3.2610 0.00000 389 3.2645 0.00000 390 3.2846 0.00000 391 3.3172 0.00000 392 3.7192 0.00000 393 3.7617 0.00000 394 3.8520 0.00000 395 3.8925 0.00000 396 3.9991 0.00000 397 4.0312 0.00000 398 4.0547 0.00000 399 4.1845 0.00000 400 4.2082 0.00000 401 4.7217 0.00000 402 4.9808 0.00000 403 4.9952 0.00000 404 5.0444 0.00000 405 5.1356 0.00000 406 5.1990 0.00000 407 5.2389 0.00000 408 5.3439 0.00000 409 5.3709 0.00000 410 5.3933 0.00000 411 5.4326 0.00000 412 5.4923 0.00000 413 5.6080 0.00000 414 5.6640 0.00000 415 5.7200 0.00000 416 5.7601 0.00000 417 5.8514 0.00000 418 5.8782 0.00000 419 5.8978 0.00000 420 5.9150 0.00000 421 5.9321 0.00000 422 5.9458 0.00000 423 5.9563 0.00000 424 5.9697 0.00000 425 6.0312 0.00000 426 6.0640 0.00000 427 6.1735 0.00000 428 6.2570 0.00000 429 6.3497 0.00000 430 6.4319 0.00000 431 6.4644 0.00000 432 6.5901 0.00000 433 6.6111 0.00000 434 6.6559 0.00000 435 6.6801 0.00000 436 6.7147 0.00000 437 6.7345 0.00000 438 6.7464 0.00000 439 6.8093 0.00000 440 6.8379 0.00000 441 6.8662 0.00000 442 6.9046 0.00000 443 6.9390 0.00000 444 7.0075 0.00000 445 7.0686 0.00000 446 7.1626 0.00000 447 7.2619 0.00000 448 7.3016 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1565 1.00000 2 -22.2096 1.00000 3 -21.5073 1.00000 4 -20.6987 1.00000 5 -10.2070 1.00000 6 -9.8129 1.00000 7 -9.4535 1.00000 8 -9.1675 1.00000 9 -9.1605 1.00000 10 -9.1558 1.00000 11 -7.8519 1.00000 12 -7.8307 1.00000 13 -7.8250 1.00000 14 -7.4704 1.00000 15 -7.4658 1.00000 16 -7.4562 1.00000 17 -7.3509 1.00000 18 -7.0032 1.00000 19 -6.9933 1.00000 20 -6.9880 1.00000 21 -6.9856 1.00000 22 -6.9834 1.00000 23 -6.9736 1.00000 24 -6.7129 1.00000 25 -6.7092 1.00000 26 -6.7028 1.00000 27 -6.7005 1.00000 28 -6.6952 1.00000 29 -6.6933 1.00000 30 -6.6686 1.00000 31 -6.6306 1.00000 32 -6.6259 1.00000 33 -6.6231 1.00000 34 -6.6215 1.00000 35 -6.6131 1.00000 36 -6.5982 1.00000 37 -6.4911 1.00000 38 -6.4876 1.00000 39 -6.4814 1.00000 40 -6.4759 1.00000 41 -6.4698 1.00000 42 -6.4595 1.00000 43 -6.4269 1.00000 44 -6.4225 1.00000 45 -6.4158 1.00000 46 -6.3160 1.00000 47 -6.2813 1.00000 48 -6.1835 1.00000 49 -6.1830 1.00000 50 -6.1788 1.00000 51 -6.1753 1.00000 52 -6.1734 1.00000 53 -6.1667 1.00000 54 -6.0626 1.00000 55 -6.0530 1.00000 56 -6.0458 1.00000 57 -6.0224 1.00000 58 -5.9943 1.00000 59 -5.9911 1.00000 60 -5.9880 1.00000 61 -5.9875 1.00000 62 -5.9847 1.00000 63 -5.7764 1.00000 64 -5.7029 1.00000 65 -5.6970 1.00000 66 -5.6915 1.00000 67 -5.6875 1.00000 68 -5.6858 1.00000 69 -5.6825 1.00000 70 -5.6808 1.00000 71 -5.6761 1.00000 72 -5.6526 1.00000 73 -5.6401 1.00000 74 -5.6354 1.00000 75 -5.5897 1.00000 76 -5.5550 1.00000 77 -5.5530 1.00000 78 -5.5453 1.00000 79 -5.5301 1.00000 80 -5.5258 1.00000 81 -5.5203 1.00000 82 -5.4273 1.00000 83 -5.4212 1.00000 84 -5.4028 1.00000 85 -5.2111 1.00000 86 -5.1960 1.00000 87 -5.1880 1.00000 88 -5.1047 1.00000 89 -5.0750 1.00000 90 -5.0730 1.00000 91 -5.0702 1.00000 92 -5.0668 1.00000 93 -5.0630 1.00000 94 -5.0539 1.00000 95 -5.0494 1.00000 96 -5.0445 1.00000 97 -5.0404 1.00000 98 -5.0221 1.00000 99 -4.9246 1.00000 100 -4.9164 1.00000 101 -4.9151 1.00000 102 -4.8217 1.00000 103 -4.7948 1.00000 104 -4.7324 1.00000 105 -4.7275 1.00000 106 -4.7205 1.00000 107 -4.7073 1.00000 108 -4.7034 1.00000 109 -4.6980 1.00000 110 -4.6539 1.00000 111 -4.5625 1.00000 112 -4.5600 1.00000 113 -4.5414 1.00000 114 -4.4492 1.00000 115 -4.4456 1.00000 116 -4.4162 1.00000 117 -4.3518 1.00000 118 -4.3454 1.00000 119 -4.3406 1.00000 120 -4.3370 1.00000 121 -4.3342 1.00000 122 -4.3330 1.00000 123 -4.3303 1.00000 124 -4.3264 1.00000 125 -4.3215 1.00000 126 -4.3193 1.00000 127 -4.3168 1.00000 128 -4.2908 1.00000 129 -4.2117 1.00000 130 -4.0648 1.00000 131 -4.0422 1.00000 132 -4.0368 1.00000 133 -4.0171 1.00000 134 -4.0143 1.00000 135 -4.0070 1.00000 136 -4.0034 1.00000 137 -3.9899 1.00000 138 -3.9744 1.00000 139 -3.9556 1.00000 140 -3.9440 1.00000 141 -3.8688 1.00000 142 -3.8646 1.00000 143 -3.8610 1.00000 144 -3.8569 1.00000 145 -3.8496 1.00000 146 -3.8481 1.00000 147 -3.7728 1.00000 148 -3.7684 1.00000 149 -3.7647 1.00000 150 -3.7603 1.00000 151 -3.7585 1.00000 152 -3.7560 1.00000 153 -3.7507 1.00000 154 -3.7317 1.00000 155 -3.7281 1.00000 156 -3.6987 1.00000 157 -3.6941 1.00000 158 -3.6832 1.00000 159 -3.6800 1.00000 160 -3.6661 1.00000 161 -3.6570 1.00000 162 -3.6213 1.00000 163 -3.6128 1.00000 164 -3.6010 1.00000 165 -3.5544 1.00000 166 -3.5491 1.00000 167 -3.5189 1.00000 168 -3.5008 1.00000 169 -3.4801 1.00000 170 -3.4745 1.00000 171 -3.4693 1.00000 172 -3.4642 1.00000 173 -3.4618 1.00000 174 -3.4585 1.00000 175 -3.4536 1.00000 176 -3.4494 1.00000 177 -3.4380 1.00000 178 -3.4298 1.00000 179 -3.4251 1.00000 180 -3.4133 1.00000 181 -3.3780 1.00000 182 -3.3765 1.00000 183 -3.3704 1.00000 184 -3.3311 1.00000 185 -3.3249 1.00000 186 -3.3140 1.00000 187 -3.2983 1.00000 188 -3.2950 1.00000 189 -3.2819 1.00000 190 -3.2425 1.00000 191 -3.2322 1.00000 192 -3.1668 1.00000 193 -3.1612 1.00000 194 -3.1462 1.00000 195 -3.1404 1.00000 196 -3.1309 1.00000 197 -3.0385 1.00000 198 -3.0353 1.00000 199 -3.0307 1.00000 200 -3.0287 1.00000 201 -3.0214 1.00000 202 -3.0023 1.00000 203 -2.9948 1.00000 204 -2.9650 1.00000 205 -2.9585 1.00000 206 -2.9274 1.00000 207 -2.8827 1.00000 208 -2.8586 1.00000 209 -2.8522 1.00000 210 -2.7635 1.00000 211 -2.7401 1.00000 212 -2.7341 1.00000 213 -2.4863 1.00000 214 -2.4752 1.00000 215 -2.4694 1.00000 216 -2.4153 1.00000 217 -2.4087 1.00000 218 -2.4023 1.00000 219 -2.3980 1.00000 220 -2.3939 1.00000 221 -2.3883 1.00000 222 -2.3669 1.00000 223 -2.3562 1.00000 224 -2.3503 1.00000 225 -2.3117 1.00000 226 -2.3075 1.00000 227 -2.2963 1.00000 228 -2.2778 1.00000 229 -2.2686 1.00000 230 -2.2555 1.00000 231 -2.2466 1.00000 232 -2.2417 1.00000 233 -2.2363 1.00000 234 -2.2251 1.00000 235 -2.2204 1.00000 236 -2.2043 1.00000 237 -2.1983 1.00000 238 -2.1660 1.00000 239 -2.1277 1.00000 240 -2.1189 1.00000 241 -2.1121 1.00000 242 -2.1088 1.00000 243 -2.1057 1.00000 244 -2.0983 1.00000 245 -2.0841 1.00000 246 -2.0634 1.00000 247 -1.9952 1.00000 248 -1.9854 1.00000 249 -1.9762 1.00000 250 -1.9725 1.00000 251 -1.9682 1.00000 252 -1.9626 1.00000 253 -1.9452 1.00000 254 -1.9384 1.00000 255 -1.9203 1.00000 256 -1.9177 1.00000 257 -1.9128 1.00000 258 -1.8921 1.00000 259 -1.8700 1.00000 260 -1.8644 1.00000 261 -1.8602 1.00000 262 -1.6466 1.00000 263 -1.6263 1.00000 264 -1.6043 1.00000 265 -1.5276 1.00000 266 -1.5216 1.00000 267 -1.5175 1.00000 268 -1.4748 1.00000 269 -1.4663 1.00000 270 -1.4620 1.00000 271 -1.4587 1.00000 272 -1.4551 1.00000 273 -1.4334 1.00000 274 -1.3673 1.00000 275 -1.3625 1.00000 276 -1.3437 1.00000 277 -1.2630 1.00000 278 -1.2538 1.00000 279 -1.2495 1.00000 280 -1.2436 1.00000 281 -1.2403 1.00000 282 -1.2356 1.00000 283 -1.2282 1.00000 284 -1.2196 1.00000 285 -1.1976 1.00000 286 -1.1411 1.00000 287 -1.1205 1.00000 288 -1.1074 1.00000 289 -1.0961 1.00000 290 -1.0931 1.00000 291 -1.0867 1.00000 292 -1.0803 1.00000 293 -1.0755 1.00000 294 -1.0712 1.00000 295 -1.0687 1.00000 296 -1.0638 1.00000 297 -1.0469 1.00000 298 -1.0390 1.00000 299 -1.0360 1.00000 300 -1.0280 1.00000 301 -0.9884 1.00000 302 -0.9712 1.00000 303 -0.9418 1.00000 304 -0.8725 1.00000 305 -0.8023 1.00000 306 -0.7940 1.00000 307 -0.7853 1.00000 308 -0.7757 1.00000 309 -0.7713 1.00000 310 -0.7313 1.00000 311 -0.6826 1.00000 312 -0.6765 1.00000 313 -0.6676 1.00000 314 -0.6090 1.00000 315 -0.5997 1.00000 316 -0.5955 1.00000 317 -0.5930 1.00000 318 -0.5853 1.00000 319 -0.5726 1.00000 320 -0.5656 1.00000 321 -0.5604 1.00000 322 -0.5407 1.00000 323 -0.5064 1.00000 324 -0.4990 1.00000 325 -0.4963 1.00000 326 -0.4916 1.00000 327 -0.4854 1.00000 328 -0.4725 1.00000 329 -0.4608 1.00000 330 -0.4547 1.00000 331 -0.4464 1.00000 332 -0.4410 1.00000 333 -0.4382 1.00001 334 -0.4348 1.00001 335 -0.4320 1.00001 336 -0.4277 1.00002 337 -0.4227 1.00004 338 -0.4182 1.00006 339 -0.4162 1.00008 340 -0.3963 1.00061 341 -0.3931 1.00083 342 -0.3805 1.00247 343 -0.2822 0.78063 344 -0.1572 -0.00487 345 -0.1532 -0.00364 346 -0.1469 -0.00221 347 -0.1430 -0.00158 348 -0.1402 -0.00124 349 -0.1220 -0.00021 350 -0.0982 -0.00001 351 -0.0943 -0.00001 352 -0.0711 -0.00000 353 0.1767 -0.00000 354 0.1806 -0.00000 355 0.1931 -0.00000 356 0.1975 -0.00000 357 0.1986 -0.00000 358 0.2049 -0.00000 359 0.4022 -0.00000 360 0.4121 -0.00000 361 0.4181 -0.00000 362 0.4241 -0.00000 363 0.4279 -0.00000 364 0.4290 -0.00000 365 0.5279 -0.00000 366 0.5540 -0.00000 367 0.6038 -0.00000 368 0.9397 -0.00000 369 0.9511 -0.00000 370 1.0629 -0.00000 371 1.4408 0.00000 372 1.4513 0.00000 373 1.4623 0.00000 374 1.4715 0.00000 375 1.4740 0.00000 376 1.6002 0.00000 377 1.7070 0.00000 378 2.4620 0.00000 379 2.4974 0.00000 380 2.5435 0.00000 381 2.6192 0.00000 382 2.6532 0.00000 383 2.7759 0.00000 384 3.0316 0.00000 385 3.0362 0.00000 386 3.0377 0.00000 387 3.5009 0.00000 388 3.5080 0.00000 389 3.5144 0.00000 390 3.7033 0.00000 391 3.7260 0.00000 392 3.7399 0.00000 393 3.7612 0.00000 394 3.7701 0.00000 395 3.8876 0.00000 396 3.9661 0.00000 397 3.9759 0.00000 398 3.9864 0.00000 399 4.3769 0.00000 400 4.3830 0.00000 401 4.3898 0.00000 402 4.6348 0.00000 403 4.6803 0.00000 404 4.6863 0.00000 405 4.7954 0.00000 406 4.9348 0.00000 407 5.0634 0.00000 408 5.2192 0.00000 409 5.3201 0.00000 410 5.3484 0.00000 411 5.4588 0.00000 412 5.5620 0.00000 413 5.6965 0.00000 414 5.7130 0.00000 415 5.7464 0.00000 416 5.7848 0.00000 417 5.8314 0.00000 418 5.8530 0.00000 419 5.9226 0.00000 420 5.9604 0.00000 421 6.0099 0.00000 422 6.0391 0.00000 423 6.1499 0.00000 424 6.1979 0.00000 425 6.2932 0.00000 426 6.3172 0.00000 427 6.3410 0.00000 428 6.3715 0.00000 429 6.3962 0.00000 430 6.4273 0.00000 431 6.4426 0.00000 432 6.5036 0.00000 433 6.5491 0.00000 434 6.5659 0.00000 435 6.5868 0.00000 436 6.5952 0.00000 437 6.6768 0.00000 438 6.7461 0.00000 439 6.8646 0.00000 440 6.9223 0.00000 441 6.9281 0.00000 442 7.0167 0.00000 443 7.3657 0.00000 444 7.4795 0.00000 445 7.5286 0.00000 446 7.6110 0.00000 447 7.7947 0.00000 448 7.8791 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 -6.716 0.000 -0.001 -0.012 0.000 -6.812 0.000 -0.001 0.000 -6.600 -0.000 0.001 -0.012 0.000 -6.700 -0.000 -0.001 -0.000 -6.592 -0.000 0.001 -0.001 -0.000 -6.691 -0.012 0.001 -0.000 -6.602 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.716 0.000 -0.011 0.001 -6.812 0.000 -0.001 -0.012 0.000 -6.892 0.000 -0.001 0.000 -6.700 -0.000 0.001 -0.011 0.000 -6.783 -0.000 -0.001 -0.000 -6.691 -0.000 0.001 -0.001 -0.000 -6.775 -0.012 0.001 -0.000 -6.701 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.812 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 0.000 -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 -0.005 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 0.001 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.716 0.000 -0.001 -0.012 0.000 -6.812 0.000 -0.001 0.000 -6.600 -0.000 0.001 -0.012 0.000 -6.700 -0.000 -0.001 -0.000 -6.592 -0.000 0.001 -0.001 -0.000 -6.691 -0.012 0.001 -0.000 -6.602 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.716 0.000 -0.011 0.001 -6.812 0.000 -0.001 -0.012 0.000 -6.892 0.000 -0.001 0.000 -6.700 -0.000 0.001 -0.011 0.000 -6.783 -0.000 -0.001 -0.000 -6.691 -0.000 0.001 -0.001 -0.000 -6.775 -0.012 0.001 -0.000 -6.701 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.812 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 0.000 -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 -0.005 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 0.001 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.181 0.003 -0.005 -0.240 0.002 -2.144 -0.003 0.003 0.055 -0.002 0.003 -0.001 0.000 0.000 -0.051 -0.000 0.003 4.041 -0.007 0.009 -0.238 -0.003 -2.247 0.004 -0.006 0.060 -0.000 0.000 -0.272 0.000 0.001 0.016 -0.005 -0.007 4.390 -0.003 0.001 0.003 0.004 -2.807 0.002 0.000 0.845 -0.138 0.000 -0.337 0.000 -0.000 -0.240 0.009 -0.003 4.020 0.008 0.063 -0.006 0.002 -2.235 -0.006 -0.003 -0.000 0.000 0.000 -0.273 -0.000 0.002 -0.238 0.001 0.008 3.182 -0.002 0.052 0.000 -0.006 -2.146 -0.003 0.001 -0.050 -0.001 0.001 0.003 -2.144 -0.003 0.003 0.063 -0.002 2.740 0.003 -0.002 0.071 0.001 -0.001 -0.000 -0.000 -0.000 0.051 0.000 -0.003 -2.247 0.004 -0.006 0.052 0.003 2.280 -0.001 0.004 0.074 -0.000 0.000 0.258 0.000 -0.001 -0.018 0.003 0.004 -2.807 0.002 0.000 -0.002 -0.001 3.002 -0.001 -0.001 -0.732 0.095 -0.000 0.390 0.000 0.000 0.055 -0.006 0.002 -2.235 -0.006 0.071 0.004 -0.001 2.274 0.004 0.003 -0.000 -0.001 -0.000 0.259 0.000 -0.002 0.060 0.000 -0.006 -2.146 0.001 0.074 -0.001 0.004 2.742 0.002 -0.000 0.050 0.001 -0.000 -0.003 0.003 -0.000 0.845 -0.003 -0.003 -0.001 -0.000 -0.732 0.003 0.002 2.329 -0.474 0.001 0.193 -0.000 -0.000 -0.001 0.000 -0.138 -0.000 0.001 -0.000 0.000 0.095 -0.000 -0.000 -0.474 0.120 -0.000 -0.069 0.000 0.000 0.000 -0.272 0.000 0.000 -0.050 -0.000 0.258 -0.000 -0.001 0.050 0.001 -0.000 0.281 0.000 -0.000 -0.015 0.000 0.000 -0.337 0.000 -0.001 -0.000 0.000 0.390 -0.000 0.001 0.193 -0.069 0.000 0.156 0.000 0.000 -0.051 0.001 0.000 -0.273 0.001 0.051 -0.001 0.000 0.259 -0.000 -0.000 0.000 -0.000 0.000 0.281 0.000 -0.000 0.016 -0.000 -0.000 0.003 0.000 -0.018 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 0.000 0.001 -0.000 -0.000 0.008 -0.000 0.000 0.000 -0.000 -0.021 0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 -0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.018 0.000 0.000 -0.000 0.000 -0.000 -0.015 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64929 E6 (eV) : -19.8967 E8 (eV) : -17.7526 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385763.11565384984.38636************ -259.56194 228.13284 156.23836 Hartree395918.88655395302.08709************ -122.74030 163.66828 178.53327 E(xc) -2990.83082 -2991.42989 -3010.59419 -0.54453 0.23587 -0.18181 Local ************************799721.45546 355.82862 -386.66742 -341.73954 n-local 308.60124 308.07523 243.97176 -0.49424 0.00216 -0.61656 augment 3336.21530 3336.61917 3450.99120 1.14229 -0.62165 0.28671 Kinetic 9851.25368 9856.76038 10178.20442 26.52608 -5.26014 7.87332 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62434 -39.55882 -26.57452 0.00445 -0.01628 -0.03569 ------------------------------------------------------------------------------------- Total -64.88222 -65.53693 1.87321 0.16043 -0.52634 0.35805 in kB -33.61269 -33.95186 0.97043 0.08311 -0.27268 0.18549 external pressure = -22.20 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.924E+00 0.449E+00 0.287E+04 0.925E+00 -.431E+00 -.286E+04 -.345E-02 -.154E-01 -.107E+01 0.468E-04 -.203E-03 -.251E-03 -.140E+00 -.107E+01 0.287E+04 0.142E+00 0.108E+01 -.287E+04 -.817E-03 -.533E-02 -.107E+01 -.190E-03 0.306E-03 -.122E-03 -.443E+00 -.248E+00 0.287E+04 0.439E+00 0.258E+00 -.287E+04 0.600E-02 -.773E-02 -.109E+01 -.369E-03 -.750E-04 -.146E-03 -.475E+00 -.132E+01 0.287E+04 0.464E+00 0.132E+01 -.287E+04 0.104E-01 -.219E-02 -.114E+01 -.168E-03 0.464E-04 -.630E-04 -.862E+00 0.360E+00 0.286E+04 0.855E+00 -.381E+00 -.286E+04 0.241E-02 0.183E-01 -.110E+01 0.373E-03 -.252E-03 0.400E-04 -.192E+01 -.915E+00 0.287E+04 0.184E+01 0.878E+00 -.286E+04 0.670E-01 0.339E-01 -.113E+01 0.199E-03 -.274E-04 -.803E-05 -.129E+01 0.175E+00 0.287E+04 0.129E+01 -.189E+00 -.287E+04 0.296E-02 0.114E-01 -.113E+01 -.594E-04 -.173E-03 -.164E-03 -.689E-01 -.761E+00 0.286E+04 0.531E-01 0.773E+00 -.286E+04 0.113E-01 -.138E-01 -.110E+01 0.654E-04 0.320E-03 0.150E-03 0.952E-02 0.224E+00 0.287E+04 -.224E-01 -.184E+00 -.287E+04 0.122E-01 -.286E-01 -.113E+01 0.284E-03 -.121E-03 -.193E-04 0.579E+00 0.142E+01 0.287E+04 -.572E+00 -.137E+01 -.286E+04 -.941E-02 -.419E-01 -.110E+01 0.471E-03 -.363E-03 0.225E-04 0.437E+00 0.119E+00 0.287E+04 -.431E+00 -.113E+00 -.287E+04 -.569E-02 -.474E-02 -.113E+01 0.737E-04 0.216E-03 -.108E-03 0.710E+00 0.536E+00 0.287E+04 -.734E+00 -.507E+00 -.287E+04 0.270E-01 -.245E-01 -.113E+01 -.148E-03 -.236E-03 0.150E-03 0.421E+00 -.601E-01 0.287E+04 -.382E+00 0.225E-01 -.287E+04 -.293E-01 0.346E-01 -.112E+01 -.122E-03 0.196E-03 -.466E-05 0.806E+00 0.449E+00 0.287E+04 -.802E+00 -.471E+00 -.287E+04 0.282E-02 0.213E-01 -.110E+01 -.439E-03 -.828E-04 0.171E-03 0.146E+01 -.447E-01 0.286E+04 -.142E+01 0.294E-01 -.286E+04 -.345E-01 0.110E-01 -.110E+01 -.141E-03 0.511E-03 0.221E-03 0.129E+01 0.800E+00 0.286E+04 -.130E+01 -.796E+00 -.286E+04 0.490E-02 -.414E-02 -.104E+01 0.127E-03 -.569E-04 0.260E-03 0.580E+00 -.708E+00 0.105E+04 -.582E+00 0.691E+00 -.105E+04 -.908E-03 0.585E-02 -.297E+00 0.392E-03 -.391E-04 0.976E-05 -.189E+01 -.259E+00 0.105E+04 0.192E+01 0.266E+00 -.105E+04 -.184E-01 0.690E-03 -.295E+00 0.260E-03 -.465E-03 -.958E-04 -.214E+01 -.193E+01 0.105E+04 0.214E+01 0.194E+01 -.105E+04 -.368E-02 -.850E-02 -.289E+00 -.201E-03 0.118E-03 -.579E-04 0.327E+01 0.442E+00 0.105E+04 -.326E+01 -.454E+00 -.105E+04 0.203E-01 -.880E-02 -.237E+00 0.650E-03 -.469E-03 -.791E-05 0.240E+00 0.188E+01 0.105E+04 -.260E+00 -.187E+01 -.105E+04 0.907E-02 -.146E-01 -.288E+00 -.227E-04 0.725E-03 0.137E-03 0.373E+01 0.309E+01 0.105E+04 -.371E+01 -.306E+01 -.105E+04 -.351E-01 -.266E-02 -.289E+00 0.147E-03 0.455E-03 0.145E-03 0.147E+00 -.768E+00 0.105E+04 -.124E+00 0.805E+00 -.105E+04 -.120E-01 -.368E-01 -.282E+00 -.163E-03 0.518E-03 0.353E-05 -.449E+00 0.543E+00 0.105E+04 0.553E+00 -.487E+00 -.105E+04 -.623E-01 -.339E-01 -.352E+00 0.396E-03 -.366E-05 0.138E-03 -.339E+01 -.772E+00 0.106E+04 0.339E+01 0.788E+00 -.106E+04 0.138E-01 -.251E-02 -.286E+00 -.635E-03 -.324E-03 0.764E-04 -.801E+00 -.421E+01 0.106E+04 0.805E+00 0.418E+01 -.106E+04 0.634E-02 0.339E-01 -.325E+00 -.527E-03 -.181E-03 -.823E-05 0.212E+01 -.511E+00 0.106E+04 -.215E+01 0.496E+00 -.106E+04 -.839E-02 0.194E-02 -.209E+00 -.274E-03 -.319E-03 0.161E-03 0.218E+01 -.183E+01 0.106E+04 -.220E+01 0.178E+01 -.106E+04 0.199E-01 0.141E-01 -.278E+00 0.337E-03 -.381E-03 0.558E-04 -.321E+01 0.241E+01 0.106E+04 0.319E+01 -.239E+01 -.106E+04 0.308E-01 -.271E-01 -.353E+00 -.333E-04 -.707E-04 0.114E-03 -.266E+00 0.123E+01 0.106E+04 0.251E+00 -.121E+01 -.105E+04 0.258E-01 -.601E-02 -.306E+00 0.384E-04 0.196E-03 0.159E-03 0.102E+00 0.372E+01 0.106E+04 -.170E+00 -.370E+01 -.106E+04 0.373E-01 -.164E-02 -.287E+00 -.507E-03 0.270E-03 0.267E-03 -.213E+00 -.172E+01 0.106E+04 0.225E+00 0.174E+01 -.106E+04 -.119E-01 -.116E-01 -.286E+00 0.148E-03 -.287E-04 0.490E-04 0.461E+01 0.138E+02 -.758E+03 -.479E+01 -.137E+02 0.758E+03 0.166E+00 -.910E-01 0.924E-01 -.768E-04 0.167E-03 -.453E-03 0.118E+02 -.106E+02 -.765E+03 -.118E+02 0.105E+02 0.765E+03 0.791E-02 0.114E+00 0.212E+00 0.426E-03 -.475E-03 -.478E-03 0.152E+02 0.901E+01 -.796E+03 -.149E+02 -.884E+01 0.796E+03 -.286E+00 -.159E+00 -.310E-01 0.424E-03 -.101E-03 -.481E-03 0.555E+01 -.497E+01 -.778E+03 -.554E+01 0.496E+01 0.778E+03 -.982E-02 0.833E-02 0.403E+00 0.460E-03 -.383E-03 -.309E-03 -.147E+01 0.143E+02 -.775E+03 0.151E+01 -.143E+02 0.774E+03 -.367E-01 -.160E-01 0.457E+00 -.746E-04 0.573E-03 -.288E-03 -.106E+01 -.118E+01 -.786E+03 0.108E+01 0.119E+01 0.785E+03 -.174E-01 0.250E-02 0.436E+00 0.987E-04 0.400E-03 -.191E-03 0.395E+01 0.105E+02 -.781E+03 -.396E+01 -.105E+02 0.781E+03 0.885E-02 0.202E-01 0.399E+00 0.716E-04 0.693E-03 -.413E-03 0.539E+01 -.545E+01 -.776E+03 -.535E+01 0.545E+01 0.775E+03 -.412E-01 -.404E-02 0.499E+00 0.356E-03 0.955E-04 -.291E-03 -.116E+02 -.775E+01 -.771E+03 0.116E+02 0.773E+01 0.771E+03 0.339E-02 0.190E-01 0.400E+00 -.349E-03 -.316E-03 -.510E-04 -.134E+02 0.995E+01 -.748E+03 0.134E+02 -.100E+02 0.748E+03 -.445E-02 0.888E-01 0.477E+00 -.529E-03 -.164E-03 -.136E-03 -.599E+01 -.127E+02 -.738E+03 0.599E+01 0.127E+02 0.738E+03 0.950E-03 -.287E-01 0.364E+00 -.540E-03 -.430E-03 -.228E-03 -.439E+01 0.414E+01 -.776E+03 0.443E+01 -.420E+01 0.776E+03 -.451E-01 0.591E-01 0.493E+00 0.190E-03 -.442E-03 -.192E-03 -.576E+01 -.949E+01 -.777E+03 0.576E+01 0.949E+01 0.776E+03 0.582E-02 -.313E-02 0.443E+00 -.372E-03 0.999E-04 -.163E-03 0.127E+01 0.108E+01 -.784E+03 -.130E+01 -.104E+01 0.783E+03 0.222E-01 -.384E-01 0.456E+00 -.473E-04 0.322E-03 -.304E-03 0.136E+01 -.142E+02 -.763E+03 -.142E+01 0.142E+02 0.763E+03 0.602E-01 -.439E-01 0.541E+00 -.830E-04 -.157E-03 -.329E-03 -.366E+01 0.459E+01 -.785E+03 0.367E+01 -.459E+01 0.785E+03 -.224E-02 0.715E-02 0.364E+00 0.495E-04 0.118E-03 -.669E-04 -.300E+02 0.252E+02 -.240E+04 0.303E+02 -.253E+02 0.240E+04 -.321E+00 0.180E+00 0.162E+01 -.214E-03 -.111E-03 -.759E-03 0.974E+01 0.757E+02 -.257E+04 -.963E+01 -.761E+02 0.257E+04 -.116E+00 0.360E+00 0.993E+00 0.965E-04 0.429E-03 -.595E-03 0.623E+02 0.334E+02 -.246E+04 -.626E+02 -.337E+02 0.246E+04 0.363E+00 0.281E+00 0.223E+01 0.232E-03 -.116E-03 -.701E-03 -.296E+02 0.568E+02 -.259E+04 0.296E+02 -.568E+02 0.259E+04 -.150E-01 0.728E-01 0.642E+00 -.732E-05 0.146E-03 -.474E-03 0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.843E+02 0.251E+04 -.142E+00 -.476E+00 0.847E+00 0.279E-04 -.271E-03 -.607E-03 0.501E+01 -.213E+02 -.263E+04 -.503E+01 0.213E+02 0.263E+04 0.195E-01 -.812E-02 0.901E+00 0.131E-03 0.202E-03 -.331E-03 0.440E+02 -.473E+02 -.258E+04 -.441E+02 0.475E+02 0.258E+04 0.147E+00 -.256E+00 0.720E+00 0.389E-03 -.162E-03 -.330E-03 0.248E+01 0.104E+02 -.263E+04 -.249E+01 -.105E+02 0.263E+04 0.286E-03 0.361E-01 0.945E+00 0.142E-03 0.356E-03 -.293E-03 0.285E+02 0.379E+02 -.262E+04 -.287E+02 -.382E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.466E-04 0.258E-03 -.482E-03 0.310E+02 0.870E+01 -.261E+04 -.313E+02 -.870E+01 0.260E+04 0.322E+00 0.363E-02 0.107E+01 0.187E-03 -.391E-03 -.370E-03 -.919E+01 0.182E+02 -.263E+04 0.919E+01 -.182E+02 0.263E+04 -.394E-02 0.790E-02 0.944E+00 -.440E-04 -.290E-04 -.396E-03 -.563E+02 0.115E+02 -.257E+04 0.564E+02 -.115E+02 0.257E+04 -.166E+00 0.478E-02 0.743E+00 -.218E-03 -.311E-03 -.397E-03 -.606E+01 -.912E+00 -.263E+04 0.607E+01 0.886E+00 0.263E+04 -.130E-01 0.296E-01 0.964E+00 -.874E-04 0.156E-03 -.195E-03 -.432E+02 -.611E+02 -.256E+04 0.433E+02 0.611E+02 0.256E+04 -.759E-01 -.158E-01 0.427E+00 -.287E-03 -.198E-03 -.322E-03 -.128E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.458E-01 -.314E-02 0.936E+00 -.188E-03 0.112E-03 -.374E-03 -.132E+02 -.230E+02 -.262E+04 0.131E+02 0.230E+02 0.262E+04 0.234E-01 0.231E-02 0.961E+00 -.136E-03 -.660E-04 -.118E-03 -.543E+02 0.834E+02 -.277E+03 0.590E+02 -.903E+02 0.275E+03 -.461E+01 0.670E+01 0.158E+01 0.139E-04 -.570E-04 -.368E-04 -.483E+02 -.729E+02 -.262E+03 0.523E+02 0.795E+02 0.258E+03 -.385E+01 -.635E+01 0.335E+01 0.714E-05 0.182E-04 -.593E-04 -.419E+02 0.473E+01 -.312E+03 0.495E+02 -.499E+01 0.314E+03 -.757E+01 0.225E+00 -.128E+01 -.467E-04 -.168E-04 -.366E-04 0.436E+02 -.853E+02 -.319E+03 -.464E+02 0.933E+02 0.320E+03 0.271E+01 -.782E+01 -.804E+00 -.224E-04 -.114E-04 0.232E-05 0.240E+01 0.322E+02 -.172E+04 -.372E+02 -.308E+02 0.174E+04 0.345E+02 -.156E+01 -.205E+02 -.816E-04 -.109E-03 -.308E-03 0.145E+03 0.522E+02 -.187E+04 -.169E+03 -.883E+02 0.187E+04 0.235E+02 0.359E+02 -.179E+00 -.176E-03 -.111E-03 -.204E-03 -.319E+03 0.345E+02 -.145E+04 0.369E+03 -.365E+02 0.144E+04 -.497E+02 0.231E+01 0.747E+01 0.258E-03 -.165E-03 0.510E-03 0.147E+03 -.244E+03 -.145E+04 -.172E+03 0.285E+03 0.146E+04 0.251E+02 -.412E+02 -.106E+02 -.183E-03 0.195E-03 0.581E-03 0.943E+02 0.190E+03 -.149E+04 -.985E+02 -.198E+03 0.149E+04 0.330E+01 0.788E+01 -.148E+01 -.241E-04 -.203E-03 0.532E-03 ----------------------------------------------------------------------------------------------- -.234E+02 0.367E+01 0.227E+02 0.313E-12 0.313E-12 0.432E-11 0.234E+02 -.367E+01 -.227E+02 -.265E-03 -.450E-03 -.886E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06392 6.39214 29.05022 -0.002407 0.002359 -0.097703 9.67885 8.79124 29.04831 0.000885 -0.003506 -0.093569 8.29382 6.39248 29.04939 0.001652 0.001538 -0.103090 6.90699 8.79300 29.04562 -0.000407 0.000760 -0.113244 12.45071 3.99090 0.00341 -0.004437 -0.002125 -0.091594 11.06479 1.59169 29.04977 -0.011117 -0.003427 -0.112524 9.67943 3.99061 29.04783 -0.001167 -0.002588 -0.113220 2.75012 1.59193 0.00481 -0.004499 -0.001369 -0.092981 15.22113 8.79320 29.04560 -0.000410 0.011509 -0.107417 13.83514 6.39161 29.05142 -0.001812 0.007998 -0.094817 12.45017 8.79170 29.04755 0.000222 0.001394 -0.109491 5.52051 6.39229 29.04850 0.002833 0.004910 -0.098498 8.29355 1.58969 29.04893 0.009813 -0.002945 -0.112884 6.90689 3.99019 29.04829 0.006205 -0.000680 -0.092756 5.52051 1.58993 0.00221 0.005643 -0.003938 -0.095148 4.13411 3.99031 0.00334 0.000427 0.000055 -0.107586 12.45068 7.18967 2.27971 -0.003102 -0.011320 0.093518 11.06662 4.79056 2.28055 0.006936 0.007102 0.084735 9.68008 7.19036 2.28168 0.000952 -0.001865 0.108331 13.83939 4.78907 2.29010 0.027462 -0.021020 0.152579 11.06457 9.59046 2.28052 -0.011151 -0.002145 0.091421 4.13733 2.39299 2.29436 -0.013677 0.027193 0.134790 8.29565 9.59245 2.27869 0.011172 0.001010 0.084920 12.45895 2.39385 2.28990 0.041959 0.021834 0.120613 8.29414 4.78959 2.27449 0.007857 0.013281 0.077378 6.90822 7.19210 2.27416 0.009911 0.002231 0.083041 5.52115 4.78979 2.28011 -0.031756 -0.014001 0.129000 15.22211 7.18931 2.27554 0.001586 -0.034791 0.102703 9.68156 2.39039 2.27950 0.011939 -0.014273 0.085078 13.83662 9.59254 2.27874 0.011408 0.009534 0.082459 6.90441 2.39105 2.27999 -0.030637 0.010213 0.096172 16.61023 9.59515 2.27508 -0.000161 0.008852 0.079087 5.51244 3.19107 4.55373 -0.018219 -0.004723 -0.020689 4.13783 5.58491 4.55227 0.000625 0.005411 -0.009897 2.76563 3.19509 4.58103 0.010837 0.010928 0.012796 12.45036 5.58690 4.54287 0.001587 0.001309 0.010086 6.91065 0.78874 4.53686 0.002966 0.007614 0.004409 11.06892 7.98743 4.53858 0.004848 0.007599 0.002403 4.13583 0.78301 4.54392 0.001124 0.007976 0.009855 13.84147 7.99156 4.53009 0.002032 0.002781 0.008755 9.68185 5.58291 4.53885 0.003670 0.001470 -0.005734 8.29910 3.18026 4.52407 -0.002661 0.007553 0.013897 6.91375 5.59421 4.52383 -0.004539 -0.001887 0.013397 11.07313 3.18333 4.53641 -0.005095 0.006308 0.011279 8.29354 7.99099 4.53450 -0.000354 0.004536 0.003726 1.36721 0.79193 4.53749 -0.004030 0.003133 0.003693 5.52083 7.99769 4.52158 -0.004122 -0.001301 0.010773 9.68324 0.78858 4.54137 -0.000651 0.004102 0.003587 6.92012 3.98227 6.78035 0.021587 -0.000509 -0.072802 5.52657 1.56305 6.83639 -0.000482 0.022934 -0.005699 4.12046 3.98733 6.90447 0.019491 -0.011671 -0.022474 8.29834 1.57773 6.84744 -0.005182 0.024497 -0.004264 5.53451 6.41090 6.80939 0.001584 -0.016734 0.010832 15.22527 8.78878 6.83947 -0.000401 0.008529 -0.017800 13.82519 6.40396 6.83090 0.001505 -0.000916 -0.002779 12.45353 8.78368 6.84065 0.000045 0.005506 -0.015306 2.74446 1.56537 6.84814 0.000244 0.008260 -0.005288 12.43132 3.98570 6.84784 0.004049 0.002168 -0.012347 11.06650 1.58150 6.84521 -0.011395 0.004204 -0.013967 9.68823 3.98201 6.83800 -0.039241 0.011203 0.009043 9.68201 8.77928 6.84328 -0.004117 0.003535 -0.017837 8.30502 6.39043 6.84099 -0.027892 -0.028639 0.022660 6.91160 8.78563 6.83642 -0.003272 -0.001248 -0.018120 11.06405 6.38550 6.84509 -0.004585 0.006435 -0.017890 7.52311 3.45724 9.38937 0.087472 -0.192479 -0.124372 7.44501 4.98862 9.17563 0.167935 0.290475 -0.193185 5.25543 4.27035 9.35137 0.086277 -0.027182 -0.022847 3.98321 5.19418 9.28225 -0.067708 0.123180 0.037741 6.96593 4.23685 9.58408 -0.337660 -0.089795 -0.183806 4.27518 4.26754 9.18750 -0.180838 -0.233055 -0.110364 8.62967 4.36881 11.74413 0.895805 0.292763 0.141897 6.51735 5.62739 12.24507 0.282209 0.064347 -0.166339 7.20884 4.38341 11.95743 -0.915568 -0.340396 0.763676 ----------------------------------------------------------------------------------- total drift: -0.000100 0.000115 0.000650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4516812352 eV energy without entropy= -455.4531128753 energy(sigma->0) = -455.45215845 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.375 0.215 7.204 7.794 5 0.376 0.216 7.202 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.216 7.202 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.794 15 0.375 0.216 7.203 7.794 16 0.377 0.215 7.203 7.795 17 0.366 0.275 7.198 7.838 18 0.366 0.274 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.365 0.273 7.198 7.837 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.837 23 0.366 0.275 7.198 7.839 24 0.365 0.273 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.197 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.274 7.197 7.837 31 0.365 0.274 7.201 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.274 7.196 7.835 34 0.365 0.272 7.198 7.835 35 0.365 0.273 7.192 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.374 0.223 7.216 7.813 50 0.374 0.212 7.210 7.797 51 0.353 0.231 7.175 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.216 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.159 0.628 0.354 2.141 66 1.155 0.637 0.352 2.144 67 1.146 0.695 0.342 2.182 68 1.171 0.629 0.352 2.151 69 0.147 0.643 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.781 72 0.155 0.623 0.000 0.778 73 0.522 0.696 0.116 1.333 -------------------------------------------------- tot 29.46 21.48 462.36 513.29 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): 6052.999 User time (sec): 4880.369 System time (sec): 1172.629 Elapsed time (sec): 6057.592 Maximum memory used (kb): 219440. Average memory used (kb): N/A Minor page faults: 251243 Major page faults: 0 Voluntary context switches: 3735