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 2024.10.02 10:11:24 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 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77 19 2.77 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.77 23 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.77 18 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.77 22 2.77 20 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.77 1 2.77 41 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 31 2.77 39 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.77 8 2.77 4 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.77 3 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 12 2.77 3 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.77 12 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.77 13 2.77 7 2.77 48 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 53 2.79 28 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.465 0.404- 72 0.285 0.593 0.430- 73 0.398 0.476 0.410- 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666661370 0.666672420 0.999961090 0.416667660 0.916665960 0.999960610 0.416667700 0.666672510 0.999961330 0.166664900 0.916670760 0.999954600 0.916662900 0.416666200 0.999962880 0.916657610 0.166664550 0.999954720 0.666666830 0.416666940 0.999955120 0.166662490 0.166667980 0.999962320 0.916658730 0.916682170 0.999955950 0.916659790 0.666677530 0.999962370 0.666665910 0.916671060 0.999955670 0.166663790 0.666676400 0.999962330 0.666678580 0.166663870 0.999954950 0.416672770 0.416667710 0.999962190 0.416673360 0.166664320 0.999962500 0.166664980 0.416669420 0.999958890 0.750001960 0.749982670 0.077929930 0.750002820 0.500002920 0.077928600 0.500001790 0.749992420 0.077938970 0.000035190 0.499971810 0.077954000 0.499990420 0.999993660 0.077929010 0.249972880 0.250026040 0.077950360 0.250007830 0.999998220 0.077926570 0.000029950 0.250022690 0.077941740 0.499997290 0.500006520 0.077926120 0.250006390 0.749996360 0.077927380 0.249979880 0.499978360 0.077944880 0.000018860 0.749953280 0.077933880 0.750017530 0.249980920 0.077927850 0.750002570 0.000005080 0.077927860 0.499958860 0.250010870 0.077932930 0.999992340 0.000007600 0.077925140 0.332584720 0.333071180 0.156120220 0.084168510 0.582048060 0.156319990 0.084437850 0.333470170 0.156614290 0.833589940 0.582906000 0.155695550 0.584084750 0.082932290 0.155465410 0.583998350 0.832782530 0.155614410 0.333934700 0.082363950 0.155608830 0.834017630 0.832899440 0.155433410 0.583870550 0.582533120 0.155733000 0.584525920 0.332147350 0.155250390 0.333786560 0.583264930 0.155480110 0.834167600 0.332557030 0.155458170 0.333671380 0.832762460 0.155661960 0.083475260 0.083031620 0.155441190 0.083265140 0.833199270 0.155354010 0.833856640 0.082742010 0.155828480 0.419967210 0.415126650 0.233398680 0.419686520 0.162989870 0.234522130 0.167818270 0.414678360 0.237012350 0.668165330 0.165052040 0.235225560 0.167660470 0.667495410 0.234451100 0.917545640 0.915584450 0.234993180 0.915773110 0.667082740 0.234749530 0.667914390 0.915239400 0.234898000 0.167926130 0.163109300 0.234617340 0.915515230 0.415638030 0.234758200 0.917543720 0.165326750 0.234978890 0.668000910 0.415341390 0.235057820 0.418033640 0.914680040 0.234938060 0.417925260 0.665623780 0.235347180 0.167668080 0.915288140 0.234873810 0.667195650 0.665598810 0.235025220 0.474845010 0.352927140 0.330682250 0.396322280 0.509242720 0.318520230 0.252108620 0.431296480 0.323254490 0.086011700 0.511251640 0.320816130 0.391212920 0.440740840 0.338720710 0.169129140 0.422129110 0.313789170 0.531478280 0.464649480 0.403888890 0.284993290 0.592597560 0.430327560 0.397621970 0.476268690 0.409562720 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 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) 0.66666137 0.66667242 0.99996109 0.41666766 0.91666596 0.99996061 0.41666770 0.66667251 0.99996133 0.16666490 0.91667076 0.99995460 0.91666290 0.41666620 0.99996288 0.91665761 0.16666455 0.99995472 0.66666683 0.41666694 0.99995512 0.16666249 0.16666798 0.99996232 0.91665873 0.91668217 0.99995595 0.91665979 0.66667753 0.99996237 0.66666591 0.91667106 0.99995567 0.16666379 0.66667640 0.99996233 0.66667858 0.16666387 0.99995495 0.41667277 0.41666771 0.99996219 0.41667336 0.16666432 0.99996250 0.16666498 0.41666942 0.99995889 0.75000196 0.74998267 0.07792993 0.75000282 0.50000292 0.07792860 0.50000179 0.74999242 0.07793897 0.00003519 0.49997181 0.07795400 0.49999042 0.99999366 0.07792901 0.24997288 0.25002604 0.07795036 0.25000783 0.99999822 0.07792657 0.00002995 0.25002269 0.07794174 0.49999729 0.50000652 0.07792612 0.25000639 0.74999636 0.07792738 0.24997988 0.49997836 0.07794488 0.00001886 0.74995328 0.07793388 0.75001753 0.24998092 0.07792785 0.75000257 0.00000508 0.07792786 0.49995886 0.25001087 0.07793293 0.99999234 0.00000760 0.07792514 0.33258472 0.33307118 0.15612022 0.08416851 0.58204806 0.15631999 0.08443785 0.33347017 0.15661429 0.83358994 0.58290600 0.15569555 0.58408475 0.08293229 0.15546541 0.58399835 0.83278253 0.15561441 0.33393470 0.08236395 0.15560883 0.83401763 0.83289944 0.15543341 0.58387055 0.58253312 0.15573300 0.58452592 0.33214735 0.15525039 0.33378656 0.58326493 0.15548011 0.83416760 0.33255703 0.15545817 0.33367138 0.83276246 0.15566196 0.08347526 0.08303162 0.15544119 0.08326514 0.83319927 0.15535401 0.83385664 0.08274201 0.15582848 0.41996721 0.41512665 0.23339868 0.41968652 0.16298987 0.23452213 0.16781827 0.41467836 0.23701235 0.66816533 0.16505204 0.23522556 0.16766047 0.66749541 0.23445110 0.91754564 0.91558445 0.23499318 0.91577311 0.66708274 0.23474953 0.66791439 0.91523940 0.23489800 0.16792613 0.16310930 0.23461734 0.91551523 0.41563803 0.23475820 0.91754372 0.16532675 0.23497889 0.66800091 0.41534139 0.23505782 0.41803364 0.91468004 0.23493806 0.41792526 0.66562378 0.23534718 0.16766808 0.91528814 0.23487381 0.66719565 0.66559881 0.23502522 0.47484501 0.35292714 0.33068225 0.39632228 0.50924272 0.31852023 0.25210862 0.43129648 0.32325449 0.08601170 0.51125164 0.32081613 0.39121292 0.44074084 0.33872071 0.16912914 0.42212911 0.31378917 0.53147828 0.46464948 0.40388889 0.28499329 0.59259756 0.43032756 0.39762197 0.47626869 0.40956272 position of ions in cartesian coordinates (Angst): 11.08687317 6.40107994 29.05127958 9.70104460 8.80140218 29.05126564 8.31521885 6.40108080 29.05128655 6.92931560 8.80144826 29.05109103 12.47271815 4.00063596 29.05133158 11.08678786 1.60023585 29.05109452 9.70104083 4.00064306 29.05110614 2.77168597 1.60026879 29.05131532 15.24448545 8.80155782 29.05113025 13.85860898 6.40112900 29.05131677 12.47277847 8.80145115 29.05112212 5.54347206 6.40111815 29.05131561 8.31529158 1.60022932 29.05110120 6.92938595 4.00065046 29.05131154 5.54351120 1.60023364 29.05132054 4.15758406 4.00066687 29.05121567 12.47268816 7.20098639 2.26405228 11.08694745 4.80079656 2.26401364 9.70101533 7.20108001 2.26431491 2.77195888 4.80049786 2.26475157 11.08675864 9.60147618 2.26402555 4.15743117 2.40063429 2.26464582 8.31525194 9.60151996 2.26395466 1.38632033 2.40060212 2.26439539 8.31518110 4.80083113 2.26394159 6.92936317 7.20111784 2.26397819 5.54310697 4.80056075 2.26448661 4.15753761 7.20070420 2.26416704 9.70112608 2.40020107 2.26399185 8.31523165 0.00004878 2.26399214 6.92891664 2.40048863 2.26413944 11.08685720 0.00007297 2.26391312 5.53369696 3.19799528 4.53566864 4.15972217 5.58855601 4.54147244 2.78472921 3.20182619 4.55002257 12.47323857 5.59679356 4.52333096 6.93542022 0.79627746 4.51664483 11.09121962 7.99599232 4.52097364 4.15888106 0.79082052 4.52081153 13.86380646 7.99711483 4.51571516 9.70255762 5.59321333 4.52441897 8.32182265 3.18912509 4.51039798 6.93395819 5.60023984 4.51707190 11.09184603 3.19305864 4.51643449 8.31575828 7.99579961 4.52235508 1.38576349 0.79723118 4.51594118 5.54195077 7.99999366 4.51340840 9.70356138 0.79445047 4.52719289 6.95736829 3.98585391 6.78079415 5.55654867 1.56495328 6.81343308 4.15933313 3.98154964 6.88577997 8.32283993 1.58475328 6.83386941 5.55906230 6.40898191 6.81136948 15.24823338 8.79101802 6.82711821 13.85102471 6.40501964 6.82003960 12.47868390 8.78770501 6.82435301 2.76596846 1.56609999 6.81619916 12.45429444 3.99076394 6.82029148 11.08919604 1.58739092 6.82670306 9.70848352 3.98791574 6.82899616 9.70518023 8.78233429 6.82551685 8.32334771 6.39101139 6.83740277 6.93277328 8.78817299 6.82365023 11.08684518 6.39077163 6.82804905 7.22099310 3.38864301 9.60711631 7.21694704 4.88951284 9.25378032 5.18597353 4.14110913 9.39132198 3.78770102 4.90880156 9.32048175 6.78056333 4.23178950 9.84065295 4.21516948 4.05308829 9.11633162 8.46820770 4.46134920 11.73394563 6.44472705 5.68984743 12.50205271 7.04856669 4.57291147 11.89878407 -------------------------------------------------------------------------------------------------------- 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 4764 (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) : 0.4226076E+04 (-0.2538943E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.040969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793138 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400514.24669170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70110130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092880 eigenvalues EBANDS = 2456.54172346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.07638688 eV energy without entropy = 4226.07545808 energy(sigma->0) = 4226.07607728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330122E+04 (-0.3931419E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.040969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793138 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400514.24669170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70110130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00083748 eigenvalues EBANDS = -1873.57869175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.04579461 eV energy without entropy = -104.04495713 energy(sigma->0) = -104.04551545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.3218576E+03 (-0.3013566E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.040969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793138 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400514.24669170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70110130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01407072 eigenvalues EBANDS = -2195.45116395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.90335860 eV energy without entropy = -425.91742932 energy(sigma->0) = -425.90804884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8470089E+01 (-0.8367214E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.040969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793138 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400514.24669170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70110130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01841225 eigenvalues EBANDS = -2203.92559426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37344738 eV energy without entropy = -434.39185963 energy(sigma->0) = -434.37958480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2841571E+00 (-0.2834126E+00) number of electron 674.0000014 magnetization 69.7983871 augmentation part 188.7452187 magnetization 54.5596651 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.040969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10275E+02 rms(broyden)= 0.10275E+02 rms(prec ) = 0.10339E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793138 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400514.24669170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70110130 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01845981 eigenvalues EBANDS = -2204.20979891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65760447 eV energy without entropy = -434.67606429 energy(sigma->0) = -434.66375774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.5580511E+02 (-0.1095456E+02) number of electron 674.0000015 magnetization 66.3834520 augmentation part 198.5168554 magnetization 48.5145228 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.257681 electrons x Angstroem Tr[quadrupol] -14399.174901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001943 eV added-field ion interaction 4.668687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69512E+01 rms(broyden)= 0.69510E+01 rms(prec ) = 0.71952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31892445 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399783.81344633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.24965257 PAW double counting = 52338.19084823 -50629.76361536 entropy T*S EENTRO = 0.00462441 eigenvalues EBANDS = -2801.61895665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.85249874 eV energy without entropy = -378.85712315 energy(sigma->0) = -378.85404021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.2265489E+03 (-0.2492999E+02) number of electron 674.0000014 magnetization 64.3148553 augmentation part 189.4925107 magnetization 46.0724132 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -3.912675 electrons x Angstroem Tr[quadrupol] -14415.565338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.447874 eV added-field ion interaction -82.564103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11277E+02 rms(broyden)= 0.11277E+02 rms(prec ) = 0.14050E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 1.3439 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.64020290 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400535.40915954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.05445794 PAW double counting = 57813.87177564 -56151.90070710 entropy T*S EENTRO = 0.01514168 eigenvalues EBANDS = -2129.25254473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -605.40136326 eV energy without entropy = -605.41650494 energy(sigma->0) = -605.40641049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) : 0.8086644E+02 (-0.1162258E+02) number of electron 674.0000016 magnetization 62.5552074 augmentation part 198.4647211 magnetization 48.6127366 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.774671 electrons x Angstroem Tr[quadrupol] -14416.221165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.416837 eV added-field ion interaction 135.963205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91749E+01 rms(broyden)= 0.91740E+01 rms(prec ) = 0.11194E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7355 1.6078 0.4238 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.19854726 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400118.82320040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.94137606 PAW double counting = 60464.74707886 -58832.47461217 entropy T*S EENTRO = 0.00072109 eigenvalues EBANDS = -2655.70430603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -524.53492539 eV energy without entropy = -524.53564648 energy(sigma->0) = -524.53516575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.1343680E+03 (-0.4992339E+01) number of electron 674.0000015 magnetization 60.1890560 augmentation part 201.7053913 magnetization 46.2073419 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.544723 electrons x Angstroem Tr[quadrupol] -14402.947238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008681 eV added-field ion interaction -17.995605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39685E+01 rms(broyden)= 0.39673E+01 rms(prec ) = 0.51270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7734 1.8927 0.6267 0.4351 0.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.64789384 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399831.99242400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08768582 PAW double counting = 62098.38229958 -60483.12977343 entropy T*S EENTRO = -0.01383178 eigenvalues EBANDS = -2639.72829531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.16697532 eV energy without entropy = -390.15314354 energy(sigma->0) = -390.16236473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.9897354E+01 (-0.3149579E+01) number of electron 674.0000016 magnetization 58.8852329 augmentation part 200.2272532 magnetization 42.8123267 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.626384 electrons x Angstroem Tr[quadrupol] -14417.667256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011479 eV added-field ion interaction 20.693362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46519E+01 rms(broyden)= 0.46517E+01 rms(prec ) = 0.59357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7313 2.0452 0.7427 0.3675 0.3675 0.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.33406337 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400204.17599865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44418415 PAW double counting = 62466.09284052 -60844.96785333 entropy T*S EENTRO = -0.00891115 eigenvalues EBANDS = -2321.36212371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.06432884 eV energy without entropy = -400.05541769 energy(sigma->0) = -400.06135845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9830 total energy-change (2. order) : 0.2415189E+02 (-0.9583695E+00) number of electron 674.0000015 magnetization 57.5163412 augmentation part 200.8274577 magnetization 40.8309099 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.463661 electrons x Angstroem Tr[quadrupol] -14412.310292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006289 eV added-field ion interaction -8.400650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15240E+01 rms(broyden)= 0.15238E+01 rms(prec ) = 0.16352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6959 1.9949 0.7272 0.7272 0.1328 0.2968 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24524002 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400116.87145302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.55889969 PAW double counting = 62887.34387946 -61269.98236958 entropy T*S EENTRO = -0.00240559 eigenvalues EBANDS = -2351.78369700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.91243607 eV energy without entropy = -375.91003049 energy(sigma->0) = -375.91163421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.1782642E+01 (-0.2758633E+00) number of electron 674.0000015 magnetization 56.2747630 augmentation part 200.8873733 magnetization 39.6467358 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.090506 electrons x Angstroem Tr[quadrupol] -14410.987780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 1.639788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15205E+01 rms(broyden)= 0.15204E+01 rms(prec ) = 0.17859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 2.0408 0.7386 0.7386 0.5712 0.2911 0.2911 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29172803 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400083.46564054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.18080472 PAW double counting = 62844.99678898 -61225.65856870 entropy T*S EENTRO = 0.00401631 eigenvalues EBANDS = -2398.62367670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.69507796 eV energy without entropy = -377.69909426 energy(sigma->0) = -377.69641672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) :-0.1595476E+01 (-0.1463299E+00) number of electron 674.0000015 magnetization 54.4332396 augmentation part 200.9134970 magnetization 38.5219936 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.130907 electrons x Angstroem Tr[quadrupol] -14409.018047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 2.371773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12946E+01 rms(broyden)= 0.12946E+01 rms(prec ) = 0.13835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 2.1067 0.8452 0.8452 0.7371 0.3103 0.3103 0.1324 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02345154 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400042.98604285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87520931 PAW double counting = 62944.36316400 -61325.56528624 entropy T*S EENTRO = -0.00824175 eigenvalues EBANDS = -2439.57227807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.29055411 eV energy without entropy = -379.28231236 energy(sigma->0) = -379.28780686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) :-0.2488514E+01 (-0.8491381E-01) number of electron 674.0000015 magnetization 51.5232411 augmentation part 200.8503136 magnetization 35.5256333 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.237339 electrons x Angstroem Tr[quadrupol] -14407.729453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001648 eV added-field ion interaction 5.716379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98162E+00 rms(broyden)= 0.98160E+00 rms(prec ) = 0.10163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.1957 0.9221 0.9221 0.9531 0.4860 0.1324 0.3005 0.3005 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36691056 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400025.27407939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.74268416 PAW double counting = 63069.64468686 -61451.51635623 entropy T*S EENTRO = -0.00241998 eigenvalues EBANDS = -2460.31996361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.77906769 eV energy without entropy = -381.77664771 energy(sigma->0) = -381.77826103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.4118700E+01 (-0.6123781E-01) number of electron 674.0000015 magnetization 49.2660757 augmentation part 200.7166997 magnetization 33.5445596 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.359497 electrons x Angstroem Tr[quadrupol] -14407.074385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003781 eV added-field ion interaction 9.731209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98207E+00 rms(broyden)= 0.98205E+00 rms(prec ) = 0.11061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 2.1260 1.2213 0.7988 0.7988 0.6020 0.6020 0.2954 0.2954 0.1324 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.37960833 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400031.16764980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16591464 PAW double counting = 63142.75422316 -61524.68350842 entropy T*S EENTRO = -0.01214644 eigenvalues EBANDS = -2459.91367891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.89776749 eV energy without entropy = -385.88562106 energy(sigma->0) = -385.89371868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10921 total energy-change (2. order) :-0.2609462E+01 (-0.8158566E-01) number of electron 674.0000015 magnetization 45.9378653 augmentation part 200.4615493 magnetization 30.8617507 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.412102 electrons x Angstroem Tr[quadrupol] -14407.300983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004968 eV added-field ion interaction 12.384756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90403E+00 rms(broyden)= 0.90402E+00 rms(prec ) = 0.10141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 2.0113 2.0113 0.7831 0.7831 0.8798 0.5873 0.1324 0.3022 0.3022 0.2554 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03196701 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400053.00309430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99898610 PAW double counting = 63047.33497878 -61427.68394117 entropy T*S EENTRO = -0.00541351 eigenvalues EBANDS = -2443.76018200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.50722915 eV energy without entropy = -388.50181564 energy(sigma->0) = -388.50542465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.4153395E+01 (-0.1394802E+00) number of electron 674.0000015 magnetization 43.4248121 augmentation part 200.2136269 magnetization 29.3761713 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.447720 electrons x Angstroem Tr[quadrupol] -14408.179184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005864 eV added-field ion interaction 24.141834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68241E+00 rms(broyden)= 0.68239E+00 rms(prec ) = 0.72273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 2.1611 2.1611 0.8206 0.8206 0.8691 0.6228 0.1324 0.3390 0.3139 0.3139 0.2549 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.78814936 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400077.77287204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55922504 PAW double counting = 62863.63202179 -61241.60399612 entropy T*S EENTRO = -0.01020211 eigenvalues EBANDS = -2434.83242015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.66062430 eV energy without entropy = -392.65042219 energy(sigma->0) = -392.65722359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.3044002E+01 (-0.6586409E-01) number of electron 674.0000015 magnetization 39.9062317 augmentation part 200.1522471 magnetization 26.8088287 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.437162 electrons x Angstroem Tr[quadrupol] -14408.461098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005591 eV added-field ion interaction 19.659541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63044E+00 rms(broyden)= 0.63042E+00 rms(prec ) = 0.64958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.2901 2.2901 0.8522 0.8522 0.7581 0.7581 0.4140 0.4140 0.1324 0.2946 0.2946 0.2102 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.30612952 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400091.33826455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.39448274 PAW double counting = 62788.46759073 -61165.78781466 entropy T*S EENTRO = -0.01715310 eigenvalues EBANDS = -2418.30906680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.70462619 eV energy without entropy = -395.68747308 energy(sigma->0) = -395.69890849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11644 total energy-change (2. order) :-0.3239595E+01 (-0.9213787E-01) number of electron 674.0000015 magnetization 36.0578298 augmentation part 200.1344610 magnetization 24.0869156 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.425708 electrons x Angstroem Tr[quadrupol] -14409.486796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005302 eV added-field ion interaction 21.684733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66818E+00 rms(broyden)= 0.66816E+00 rms(prec ) = 0.74963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 2.5713 2.5713 1.0409 1.0409 0.7749 0.7749 0.6594 0.5666 0.1324 0.2980 0.2980 0.2719 0.2139 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.33161038 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400110.55492822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.17609422 PAW double counting = 62740.53923007 -61117.75032217 entropy T*S EENTRO = -0.01691469 eigenvalues EBANDS = -2402.24846098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.94422143 eV energy without entropy = -398.92730675 energy(sigma->0) = -398.93858321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11874 total energy-change (2. order) :-0.2783234E+01 (-0.1000878E+00) number of electron 674.0000015 magnetization 30.7248128 augmentation part 200.0745727 magnetization 20.2072217 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.366339 electrons x Angstroem Tr[quadrupol] -14409.804964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003926 eV added-field ion interaction 17.567588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58274E+00 rms(broyden)= 0.58273E+00 rms(prec ) = 0.62456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 4.3143 2.3131 1.1768 1.1768 0.7889 0.7889 0.8200 0.5299 0.1324 0.3462 0.2987 0.2987 0.2534 0.2096 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.21584108 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400121.90634626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.21450464 PAW double counting = 62734.87909688 -61112.41948468 entropy T*S EENTRO = -0.00897961 eigenvalues EBANDS = -2387.28155703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72745504 eV energy without entropy = -401.71847543 energy(sigma->0) = -401.72446184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12528 total energy-change (2. order) :-0.4088719E+01 (-0.1610184E+00) number of electron 674.0000015 magnetization 24.0711780 augmentation part 199.9555400 magnetization 15.6125159 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.278165 electrons x Angstroem Tr[quadrupol] -14410.065495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002264 eV added-field ion interaction 11.679360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53325E+00 rms(broyden)= 0.53323E+00 rms(prec ) = 0.55239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 5.8101 2.3139 1.3207 1.3207 0.8003 0.8003 0.8341 0.5219 0.4433 0.1324 0.3028 0.3028 0.2911 0.2489 0.2087 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.32927645 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400130.43280702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.24040921 PAW double counting = 62686.18224950 -61063.68685432 entropy T*S EENTRO = -0.01995120 eigenvalues EBANDS = -2374.00796615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.81617359 eV energy without entropy = -405.79622240 energy(sigma->0) = -405.80952319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12922 total energy-change (2. order) :-0.3660078E+01 (-0.1788893E+00) number of electron 674.0000015 magnetization 21.2400681 augmentation part 199.8672773 magnetization 15.6158037 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.171468 electrons x Angstroem Tr[quadrupol] -14410.793951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000860 eV added-field ion interaction 6.687873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58443E+00 rms(broyden)= 0.58442E+00 rms(prec ) = 0.60631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 5.9727 2.3262 1.3519 1.3519 0.8043 0.8043 0.8232 0.5355 0.4188 0.3055 0.3055 0.2770 0.1324 0.2513 0.2082 0.2006 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.33919241 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400136.81440876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.47478523 PAW double counting = 62575.26468520 -60952.45496820 entropy T*S EENTRO = -0.02797128 eigenvalues EBANDS = -2363.83703615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47625159 eV energy without entropy = -409.44828031 energy(sigma->0) = -409.46692783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11164 total energy-change (2. order) :-0.1308142E+01 (-0.3078923E-01) number of electron 674.0000015 magnetization 21.8042076 augmentation part 199.8256742 magnetization 17.5627806 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.136816 electrons x Angstroem Tr[quadrupol] -14411.247559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 4.928090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56800E+00 rms(broyden)= 0.56799E+00 rms(prec ) = 0.58462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 6.0582 2.2907 1.3183 1.3183 0.8010 0.8010 0.8447 0.4342 0.5050 0.4792 0.1324 0.3030 0.3030 0.3027 0.2566 0.2150 0.2109 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57972224 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400140.45926940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37161605 PAW double counting = 62527.29512757 -60904.37695981 entropy T*S EENTRO = -0.02215489 eigenvalues EBANDS = -2358.75194553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78439382 eV energy without entropy = -410.76223894 energy(sigma->0) = -410.77700886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.2407596E+00 (-0.2621056E-02) number of electron 674.0000015 magnetization 23.1126871 augmentation part 199.8348503 magnetization 18.5757609 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.149284 electrons x Angstroem Tr[quadrupol] -14411.151738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction 4.931772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57416E+00 rms(broyden)= 0.57416E+00 rms(prec ) = 0.59297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 6.1071 2.2564 1.2064 1.3199 1.3199 0.8047 0.8047 0.8538 0.5349 0.4086 0.4086 0.1324 0.2952 0.2952 0.3119 0.2466 0.2094 0.1991 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.58329948 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400140.63394045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11121893 PAW double counting = 62537.27007459 -60914.37850974 entropy T*S EENTRO = -0.02411388 eigenvalues EBANDS = -2358.53265231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02515344 eV energy without entropy = -411.00103956 energy(sigma->0) = -411.01711548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) : 0.3805011E+00 (-0.4514205E-02) number of electron 674.0000015 magnetization 23.3332826 augmentation part 199.8562674 magnetization 18.0833221 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.169300 electrons x Angstroem Tr[quadrupol] -14411.049972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000839 eV added-field ion interaction 5.593029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55570E+00 rms(broyden)= 0.55570E+00 rms(prec ) = 0.57350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 5.8790 2.2505 2.2364 1.3333 1.3333 0.8089 0.8089 0.8368 0.5599 0.4450 0.4450 0.1324 0.3393 0.2976 0.2976 0.2538 0.2538 0.2087 0.1998 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.24437026 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400141.39537095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43046745 PAW double counting = 62558.39818654 -60935.59100617 entropy T*S EENTRO = -0.02874008 eigenvalues EBANDS = -2358.28202938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64465238 eV energy without entropy = -410.61591230 energy(sigma->0) = -410.63507235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10415 total energy-change (2. order) : 0.9504135E-01 (-0.4339955E-03) number of electron 674.0000015 magnetization 25.1609425 augmentation part 199.8542337 magnetization 19.8022473 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.171200 electrons x Angstroem Tr[quadrupol] -14411.035101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000857 eV added-field ion interaction 5.655798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55321E+00 rms(broyden)= 0.55321E+00 rms(prec ) = 0.57052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 5.7425 3.5461 2.2226 1.3510 1.3510 0.8135 0.8135 0.7786 0.5630 0.5160 0.5160 0.1324 0.3690 0.3058 0.3058 0.2881 0.2881 0.2453 0.2092 0.1991 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.30712065 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400141.44112241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51874935 PAW double counting = 62561.08428985 -60938.28397079 entropy T*S EENTRO = -0.02918858 eigenvalues EBANDS = -2358.28495905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54961103 eV energy without entropy = -410.52042246 energy(sigma->0) = -410.53988151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12188 total energy-change (2. order) : 0.2167694E+00 (-0.3565835E-02) number of electron 674.0000015 magnetization 29.5713111 augmentation part 199.8753950 magnetization 23.1443877 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.179767 electrons x Angstroem Tr[quadrupol] -14410.932545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000945 eV added-field ion interaction 5.938825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52063E+00 rms(broyden)= 0.52063E+00 rms(prec ) = 0.53693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 6.4058 5.9791 2.1331 1.4523 1.4523 0.8337 0.8337 0.7820 0.7820 0.7773 0.5371 0.5371 0.1324 0.3599 0.2988 0.2988 0.3022 0.2448 0.2448 0.2090 0.1993 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59005952 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400142.46991217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73117759 PAW double counting = 62579.40535024 -60956.67037463 entropy T*S EENTRO = -0.03051657 eigenvalues EBANDS = -2357.46809554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.33284162 eV energy without entropy = -410.30232505 energy(sigma->0) = -410.32266943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16029 total energy-change (2. order) :-0.3749756E+00 (-0.2518207E-01) number of electron 674.0000015 magnetization 33.1803927 augmentation part 199.9459890 magnetization 24.3427251 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.140143 electrons x Angstroem Tr[quadrupol] -14410.978649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction 4.211663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59386E+00 rms(broyden)= 0.59384E+00 rms(prec ) = 0.62652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 7.9550 6.6984 2.0598 1.5427 1.5427 0.8150 0.8150 0.8779 0.8452 0.8452 0.5525 0.5525 0.1324 0.3788 0.2987 0.2987 0.3138 0.2488 0.2488 0.2089 0.1993 0.1866 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86326823 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400145.88783304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84118116 PAW double counting = 62612.73412235 -60990.34696410 entropy T*S EENTRO = -0.01342521 eigenvalues EBANDS = -2352.47763657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70781724 eV energy without entropy = -410.69439203 energy(sigma->0) = -410.70334217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16263 total energy-change (2. order) : 0.1268314E+00 (-0.3151956E-01) number of electron 674.0000015 magnetization 32.9640998 augmentation part 199.9930568 magnetization 23.0830802 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.090716 electrons x Angstroem Tr[quadrupol] -14411.290987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 2.726252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67630E+00 rms(broyden)= 0.67629E+00 rms(prec ) = 0.70758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 6.9919 7.0098 2.0517 1.5374 1.5374 0.8181 0.8181 0.8714 0.8269 0.8269 0.5542 0.5542 0.3760 0.2988 0.2988 0.3132 0.1324 0.2500 0.2500 0.2089 0.1993 0.1890 0.1708 0.1434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.37819126 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400147.75679883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46252352 PAW double counting = 62625.30987919 -61003.19214536 entropy T*S EENTRO = -0.00631943 eigenvalues EBANDS = -2349.35578614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58098585 eV energy without entropy = -410.57466642 energy(sigma->0) = -410.57887938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.1171391E-01 (-0.3225961E-03) number of electron 674.0000015 magnetization 27.1348804 augmentation part 199.9913356 magnetization 17.2886891 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.089876 electrons x Angstroem Tr[quadrupol] -14411.298055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 2.701013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66648E+00 rms(broyden)= 0.66648E+00 rms(prec ) = 0.69793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 8.8420 3.9386 1.9629 1.5889 1.5889 0.9498 0.9300 0.8184 0.8184 0.7548 0.7548 0.6481 0.5806 0.3729 0.3729 0.1324 0.3000 0.3000 0.2980 0.2680 0.2474 0.2091 0.1993 0.1960 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35295658 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400147.80359474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43379150 PAW double counting = 62624.01483776 -61001.89050275 entropy T*S EENTRO = -0.00724663 eigenvalues EBANDS = -2349.27241141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59269976 eV energy without entropy = -410.58545312 energy(sigma->0) = -410.59028421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16510 total energy-change (2. order) :-0.3315417E+00 (-0.2460033E-01) number of electron 674.0000015 magnetization 25.6555840 augmentation part 200.0004480 magnetization 17.2717099 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.064050 electrons x Angstroem Tr[quadrupol] -14411.632021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 2.115966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52820E+00 rms(broyden)= 0.52820E+00 rms(prec ) = 0.57189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 9.3070 4.0144 1.9604 1.7705 1.7705 1.1402 0.8023 0.8023 0.8415 0.8415 0.8136 0.8136 0.5456 0.4478 0.4478 0.1324 0.2993 0.2993 0.3264 0.3047 0.2506 0.2506 0.2089 0.1992 0.1977 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76802606 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400141.07701748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72655254 PAW double counting = 62587.62087685 -60965.71407800 entropy T*S EENTRO = -0.01811345 eigenvalues EBANDS = -2354.80995791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92424145 eV energy without entropy = -410.90612800 energy(sigma->0) = -410.91820363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15820 total energy-change (2. order) :-0.7726569E+00 (-0.1082632E-01) number of electron 674.0000015 magnetization 22.1779204 augmentation part 200.0012402 magnetization 14.3486218 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.069800 electrons x Angstroem Tr[quadrupol] -14411.526021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 2.305927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55000E+00 rms(broyden)= 0.55000E+00 rms(prec ) = 0.60402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 10.2216 3.0198 2.0305 1.9260 1.9260 1.6658 0.9810 0.9810 0.8018 0.8018 0.6995 0.6995 0.5846 0.5051 0.5051 0.1324 0.2989 0.2989 0.3304 0.3167 0.2516 0.2516 0.2445 0.2091 0.1992 0.1964 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95796457 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400125.09851916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81829835 PAW double counting = 62580.06968701 -60958.41815201 entropy T*S EENTRO = -0.02265397 eigenvalues EBANDS = -2370.58299308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69689836 eV energy without entropy = -411.67424439 energy(sigma->0) = -411.68934703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16205 total energy-change (2. order) :-0.5000443E+00 (-0.1644084E-01) number of electron 674.0000015 magnetization 17.3645855 augmentation part 200.0231646 magnetization 11.1134018 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.065078 electrons x Angstroem Tr[quadrupol] -14411.242516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 2.149948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55414E+00 rms(broyden)= 0.55413E+00 rms(prec ) = 0.59821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 12.2673 2.1895 2.1895 2.1043 2.0162 2.0162 1.0697 1.0697 0.8041 0.8041 0.6538 0.6538 0.6518 0.5806 0.5806 0.3720 0.3720 0.2993 0.2993 0.1324 0.2971 0.2572 0.2486 0.2090 0.1716 0.1992 0.1948 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80200419 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400099.06258382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00618140 PAW double counting = 62554.72813285 -60933.33448763 entropy T*S EENTRO = -0.03188517 eigenvalues EBANDS = -2395.88377440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.19694265 eV energy without entropy = -412.16505748 energy(sigma->0) = -412.18631426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16206 total energy-change (2. order) :-0.5807496E+00 (-0.1759404E-01) number of electron 674.0000015 magnetization 11.5916199 augmentation part 200.0631183 magnetization 7.6316400 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.049072 electrons x Angstroem Tr[quadrupol] -14410.831846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.621164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58013E+00 rms(broyden)= 0.58012E+00 rms(prec ) = 0.60188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 15.0966 1.9846 1.9846 2.0668 2.0668 2.1176 1.1756 1.1756 0.8170 0.8170 0.7310 0.7310 0.6898 0.5602 0.5602 0.4372 0.3743 0.1324 0.2996 0.2996 0.2893 0.2893 0.2533 0.2508 0.2089 0.1991 0.1960 0.1716 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27327357 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400069.79270127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06617570 PAW double counting = 62521.88801164 -60900.74671552 entropy T*S EENTRO = -0.02098770 eigenvalues EBANDS = -2424.02421867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77769229 eV energy without entropy = -412.75670460 energy(sigma->0) = -412.77069639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15691 total energy-change (2. order) :-0.4653085E+00 (-0.1251148E-01) number of electron 674.0000015 magnetization 8.9018282 augmentation part 200.0997035 magnetization 6.9404866 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.058279 electrons x Angstroem Tr[quadrupol] -14410.402712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 1.925308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50871E+00 rms(broyden)= 0.50870E+00 rms(prec ) = 0.52849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 16.2524 2.1274 2.1274 2.0815 1.8735 1.8735 1.2011 1.2011 0.8243 0.8243 0.7393 0.7393 0.6123 0.5989 0.5989 0.3866 0.3866 0.1324 0.3017 0.3017 0.2865 0.2865 0.2604 0.2604 0.2457 0.2091 0.1716 0.1994 0.1952 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57738856 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400041.49127443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28932181 PAW double counting = 62496.35916985 -60875.48738940 entropy T*S EENTRO = 0.00595814 eigenvalues EBANDS = -2452.07564521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.24300075 eV energy without entropy = -413.24895889 energy(sigma->0) = -413.24498680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13259 total energy-change (2. order) :-0.5143605E+00 (-0.2352389E-02) number of electron 674.0000015 magnetization 8.4191860 augmentation part 200.1065490 magnetization 6.9467146 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.084343 electrons x Angstroem Tr[quadrupol] -14410.068974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 2.283076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40148E+00 rms(broyden)= 0.40148E+00 rms(prec ) = 0.42553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 16.4008 2.1304 2.1304 2.0757 1.8644 1.8644 1.1993 1.1993 0.8216 0.8216 0.7320 0.7320 0.6246 0.5929 0.5929 0.3844 0.3844 0.2997 0.2997 0.1324 0.2432 0.2432 0.2774 0.2774 0.2530 0.2530 0.2089 0.1991 0.1964 0.1716 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93504772 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400030.52770151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67552426 PAW double counting = 62497.59231047 -60876.87314868 entropy T*S EENTRO = 0.01454874 eigenvalues EBANDS = -2463.15341220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75736125 eV energy without entropy = -413.77190999 energy(sigma->0) = -413.76221083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.2988769E+00 (-0.1701784E-03) number of electron 674.0000015 magnetization 8.2731505 augmentation part 200.1067591 magnetization 6.8697423 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.091667 electrons x Angstroem Tr[quadrupol] -14410.001079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 2.207834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37659E+00 rms(broyden)= 0.37659E+00 rms(prec ) = 0.40203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 16.4877 1.8858 1.8858 2.1037 2.1037 2.0115 1.2102 1.2102 0.8171 0.8171 0.6663 0.6663 0.7270 0.7270 0.6653 0.5666 0.5666 0.4116 0.4116 0.1324 0.2994 0.2994 0.3111 0.3111 0.2579 0.2577 0.2488 0.2090 0.1992 0.1959 0.1716 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85976820 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400028.78122462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36864883 PAW double counting = 62498.19548936 -60877.48712213 entropy T*S EENTRO = 0.01477529 eigenvalues EBANDS = -2464.80604305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05623818 eV energy without entropy = -414.07101347 energy(sigma->0) = -414.06116327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10617 total energy-change (2. order) :-0.2368789E+00 (-0.1593228E-03) number of electron 674.0000015 magnetization 7.6290202 augmentation part 200.1082392 magnetization 6.2564625 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.094960 electrons x Angstroem Tr[quadrupol] -14409.906176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction 2.003824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36087E+00 rms(broyden)= 0.36087E+00 rms(prec ) = 0.38209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 17.1967 1.7188 1.7188 2.0887 2.0887 1.8053 1.2160 1.2160 1.2963 1.2963 0.8236 0.8236 0.7493 0.7493 0.6417 0.6417 0.5180 0.4596 0.4596 0.1324 0.2992 0.2992 0.3285 0.3219 0.2839 0.2571 0.2471 0.2471 0.2090 0.1992 0.1960 0.1716 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65573990 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400026.31802585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12286203 PAW double counting = 62503.99462886 -60883.30815674 entropy T*S EENTRO = 0.01483012 eigenvalues EBANDS = -2467.03446529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29311703 eV energy without entropy = -414.30794716 energy(sigma->0) = -414.29806041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13172 total energy-change (2. order) :-0.5198427E+00 (-0.7888612E-03) number of electron 674.0000015 magnetization 5.4208237 augmentation part 200.1131856 magnetization 4.1390807 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.103684 electrons x Angstroem Tr[quadrupol] -14409.556097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 2.187912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31608E+00 rms(broyden)= 0.31607E+00 rms(prec ) = 0.33140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 18.9370 2.1455 2.1455 1.5247 1.5247 1.6272 1.6272 1.4987 1.4987 1.3923 0.8438 0.8438 0.7742 0.7742 0.6723 0.6723 0.5263 0.4978 0.4978 0.1324 0.2993 0.2993 0.3384 0.3384 0.3015 0.2596 0.2541 0.2499 0.2090 0.1716 0.1992 0.1961 0.1820 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83977710 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -400015.35100671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54269184 PAW double counting = 62524.09191448 -60903.53649299 entropy T*S EENTRO = 0.01447854 eigenvalues EBANDS = -2477.99379193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81295973 eV energy without entropy = -414.82743828 energy(sigma->0) = -414.81778591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15303 total energy-change (2. order) :-0.7741417E+00 (-0.2688117E-02) number of electron 674.0000015 magnetization 2.9811953 augmentation part 200.1305062 magnetization 2.0111947 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.143733 electrons x Angstroem Tr[quadrupol] -14408.777380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction 3.033009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19739E+00 rms(broyden)= 0.19738E+00 rms(prec ) = 0.21473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 20.8629 2.4580 2.4580 2.0306 2.0306 1.5081 1.5081 1.2939 1.1807 1.1807 0.8586 0.8586 0.7977 0.7977 0.7235 0.7235 0.5458 0.5159 0.5159 0.3937 0.1324 0.3643 0.2993 0.2993 0.3016 0.2909 0.2577 0.2522 0.2490 0.2090 0.1992 0.1959 0.1716 0.1822 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.68458410 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399988.54884536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60807036 PAW double counting = 62557.20483893 -60936.95854613 entropy T*S EENTRO = 0.01018073 eigenvalues EBANDS = -2505.16685401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58710144 eV energy without entropy = -415.59728217 energy(sigma->0) = -415.59049502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15079 total energy-change (2. order) :-0.4444634E+00 (-0.2392839E-02) number of electron 674.0000015 magnetization 1.6469059 augmentation part 200.1560269 magnetization 1.1553431 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.190842 electrons x Angstroem Tr[quadrupol] -14408.013304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001066 eV added-field ion interaction 4.596493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12263E+00 rms(broyden)= 0.12262E+00 rms(prec ) = 0.14886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 21.6333 2.7428 2.7428 1.5063 1.5063 1.8961 1.8961 1.3594 1.1361 1.1361 0.8445 0.8445 0.7953 0.7953 0.7898 0.7898 0.5369 0.5369 0.5275 0.4441 0.1324 0.3672 0.2993 0.2993 0.3109 0.3109 0.2775 0.2557 0.2496 0.2496 0.2090 0.1992 0.1960 0.1821 0.1716 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.24760766 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399961.47162825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02420140 PAW double counting = 62569.19610431 -60949.15106985 entropy T*S EENTRO = 0.00489418 eigenvalues EBANDS = -2533.46114422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03156483 eV energy without entropy = -416.03645901 energy(sigma->0) = -416.03319623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13723 total energy-change (2. order) :-0.2734217E+00 (-0.9174502E-03) number of electron 674.0000015 magnetization 1.1597263 augmentation part 200.1708352 magnetization 0.9739002 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.226622 electrons x Angstroem Tr[quadrupol] -14407.381870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 5.458278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92055E-01 rms(broyden)= 0.92052E-01 rms(prec ) = 0.11274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 21.7495 2.8128 2.8128 1.5054 1.5054 1.8343 1.8343 1.4521 1.1243 1.1243 0.8604 0.8604 0.7793 0.7793 0.7874 0.7874 0.5367 0.5367 0.5218 0.4190 0.4190 0.1324 0.3563 0.3563 0.2993 0.2993 0.2978 0.2796 0.2534 0.2534 0.2462 0.2090 0.1992 0.1960 0.1822 0.1716 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10895566 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399942.21273209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70262814 PAW double counting = 62566.15953870 -60946.09968589 entropy T*S EENTRO = 0.00310303 eigenvalues EBANDS = -2553.54626405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30498656 eV energy without entropy = -416.30808959 energy(sigma->0) = -416.30602091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.1383839E+00 (-0.2793051E-03) number of electron 674.0000015 magnetization 0.5358506 augmentation part 200.1725485 magnetization 0.4773503 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.249747 electrons x Angstroem Tr[quadrupol] -14407.170330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001825 eV added-field ion interaction 9.741029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73765E-01 rms(broyden)= 0.73763E-01 rms(prec ) = 0.87372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 22.3404 3.1044 3.1044 1.5076 1.5076 1.8244 1.8244 1.5708 1.1360 1.1360 1.0470 1.0470 0.8224 0.8224 0.7558 0.7558 0.7060 0.7060 0.5564 0.5113 0.5113 0.4013 0.1324 0.3602 0.2993 0.2993 0.3091 0.3091 0.2681 0.2531 0.2515 0.2471 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39138352 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399930.98908512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54761290 PAW double counting = 62567.25456127 -60947.16626691 entropy T*S EENTRO = 0.00252878 eigenvalues EBANDS = -2569.06357489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44337050 eV energy without entropy = -416.44589928 energy(sigma->0) = -416.44421343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13062 total energy-change (2. order) :-0.1166989E+00 (-0.8162487E-03) number of electron 674.0000015 magnetization 0.2774051 augmentation part 200.1746025 magnetization 0.3837116 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.286067 electrons x Angstroem Tr[quadrupol] -14406.320926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002394 eV added-field ion interaction 11.157614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57641E-01 rms(broyden)= 0.57637E-01 rms(prec ) = 0.60284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 23.2148 3.2630 3.2630 2.0798 2.0798 1.5103 1.5103 1.3154 1.3154 1.1060 1.1060 1.2140 0.8223 0.8223 0.7737 0.7737 0.6615 0.6615 0.6319 0.5533 0.5533 0.5115 0.1324 0.3559 0.3520 0.2993 0.2993 0.3073 0.2980 0.2647 0.2522 0.2522 0.2452 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.80739953 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399907.63548600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39245965 PAW double counting = 62574.90941379 -60954.77545020 entropy T*S EENTRO = 0.00287801 eigenvalues EBANDS = -2593.84075415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56006943 eV energy without entropy = -416.56294744 energy(sigma->0) = -416.56102877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12295 total energy-change (2. order) : 0.4061545E-01 (-0.4770476E-03) number of electron 674.0000015 magnetization 0.1971870 augmentation part 200.1820411 magnetization 0.3576832 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.304730 electrons x Angstroem Tr[quadrupol] -14405.675928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002717 eV added-field ion interaction 10.976330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58007E-01 rms(broyden)= 0.58005E-01 rms(prec ) = 0.60428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 23.6645 3.1895 3.1895 2.2908 2.2908 1.5111 1.5111 1.4234 1.4234 1.1045 1.1045 0.8315 0.8315 0.8046 0.8046 0.8759 0.8329 0.6880 0.6880 0.5934 0.5362 0.5362 0.3992 0.1324 0.3506 0.2993 0.2993 0.3110 0.3110 0.2768 0.2575 0.2575 0.2489 0.2452 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.62579352 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399890.55425287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39547710 PAW double counting = 62577.78680962 -60957.63375215 entropy T*S EENTRO = 0.00273149 eigenvalues EBANDS = -2610.72173062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51945398 eV energy without entropy = -416.52218547 energy(sigma->0) = -416.52036448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.1750551E-01 (-0.1733629E-03) number of electron 674.0000015 magnetization 0.1443577 augmentation part 200.1881805 magnetization 0.2921017 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.312553 electrons x Angstroem Tr[quadrupol] -14405.358956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002858 eV added-field ion interaction 11.258112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49224E-01 rms(broyden)= 0.49223E-01 rms(prec ) = 0.51604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 23.9176 3.4680 3.0503 3.0503 1.5114 1.5114 1.7205 1.5367 1.5367 1.0705 1.0705 1.0915 1.0915 0.8185 0.8185 0.8306 0.8306 0.7129 0.6597 0.6597 0.5231 0.5231 0.5284 0.1324 0.3590 0.3590 0.2993 0.2993 0.3081 0.3081 0.2705 0.2545 0.2505 0.2505 0.2434 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.90743355 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399881.30669685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34936138 PAW double counting = 62576.45497142 -60956.30004040 entropy T*S EENTRO = 0.00271741 eigenvalues EBANDS = -2620.22417595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53695949 eV energy without entropy = -416.53967690 energy(sigma->0) = -416.53786529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) :-0.8234897E-01 (-0.2642304E-03) number of electron 674.0000015 magnetization 0.1004047 augmentation part 200.1894621 magnetization 0.2136613 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.314650 electrons x Angstroem Tr[quadrupol] -14405.057590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002896 eV added-field ion interaction 11.333644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42743E-01 rms(broyden)= 0.42743E-01 rms(prec ) = 0.45633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 23.9987 4.3328 2.9977 2.9977 1.5115 1.5115 1.7520 1.7520 1.3119 1.3119 1.2375 1.0648 1.0648 0.8199 0.8199 0.8103 0.8103 0.7403 0.6739 0.6739 0.5975 0.5262 0.5262 0.4399 0.1324 0.3533 0.3533 0.2993 0.2993 0.3057 0.3057 0.2685 0.2529 0.2529 0.2474 0.2423 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.98292752 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399873.06198403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25132367 PAW double counting = 62572.51870865 -60952.33506767 entropy T*S EENTRO = 0.00258303 eigenvalues EBANDS = -2628.55726957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61930846 eV energy without entropy = -416.62189150 energy(sigma->0) = -416.62016947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12015 total energy-change (2. order) :-0.9709047E-01 (-0.4102491E-03) number of electron 674.0000015 magnetization -0.1066116 augmentation part 200.1868616 magnetization -0.0289526 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.309119 electrons x Angstroem Tr[quadrupol] -14404.769887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002796 eV added-field ion interaction 11.134440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36180E-01 rms(broyden)= 0.36180E-01 rms(prec ) = 0.40819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 24.1193 6.2438 2.9925 2.9925 1.5115 1.5115 1.9834 1.9834 1.4582 1.4582 1.0641 1.0641 0.9859 0.9859 0.8197 0.8197 0.8222 0.8222 0.7235 0.6674 0.6674 0.5212 0.5212 0.5317 0.1324 0.3643 0.3643 0.2993 0.2993 0.3181 0.3040 0.3040 0.2678 0.2526 0.2526 0.2467 0.2412 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78382438 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399865.62656181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14959104 PAW double counting = 62567.43656820 -60947.19840729 entropy T*S EENTRO = 0.00258554 eigenvalues EBANDS = -2635.84346893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71639893 eV energy without entropy = -416.71898447 energy(sigma->0) = -416.71726078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12620 total energy-change (2. order) :-0.1139616E+00 (-0.7179290E-03) number of electron 674.0000015 magnetization -0.1538448 augmentation part 200.1839354 magnetization -0.0674082 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.294715 electrons x Angstroem Tr[quadrupol] -14404.479839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002541 eV added-field ion interaction 10.615617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37123E-01 rms(broyden)= 0.37123E-01 rms(prec ) = 0.46017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 24.1824 7.6321 3.1077 3.1077 1.5115 1.5115 1.9238 1.9238 1.5315 1.5315 1.0617 1.0617 1.0372 1.0372 0.8182 0.8182 0.8217 0.8217 0.7555 0.6858 0.6858 0.5573 0.5241 0.5241 0.4371 0.1324 0.3567 0.3567 0.2993 0.2993 0.3088 0.3088 0.2877 0.2680 0.2526 0.2526 0.2466 0.2408 0.2090 0.1992 0.1960 0.1821 0.1716 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26525533 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399857.94880984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03064851 PAW double counting = 62564.71165629 -60944.44156515 entropy T*S EENTRO = 0.00245396 eigenvalues EBANDS = -2643.02946955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83036051 eV energy without entropy = -416.83281447 energy(sigma->0) = -416.83117850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11813 total energy-change (2. order) :-0.6518718E-01 (-0.3336944E-03) number of electron 674.0000015 magnetization -0.0751429 augmentation part 200.1828756 magnetization 0.0045461 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.281405 electrons x Angstroem Tr[quadrupol] -14404.435935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002317 eV added-field ion interaction 10.136175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26623E-01 rms(broyden)= 0.26622E-01 rms(prec ) = 0.32899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.9749 7.9312 2.4858 2.4858 1.4526 1.4526 1.8473 1.3974 1.3974 1.2484 1.2484 1.0722 1.0722 0.7882 0.7882 0.6811 0.6811 0.6628 0.5693 0.4833 0.4833 0.4406 0.3874 0.1422 0.3390 0.3390 0.3073 0.3073 0.1712 0.1724 0.1822 0.1958 0.1993 0.2141 0.2736 0.2652 0.2397 0.2469 0.2519 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.78603825 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399856.69771355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96203131 PAW double counting = 62565.85226347 -60945.59236962 entropy T*S EENTRO = 0.00260677 eigenvalues EBANDS = -2643.78787427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89554769 eV energy without entropy = -416.89815446 energy(sigma->0) = -416.89641662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.3644892E-01 (-0.3442955E-03) number of electron 674.0000015 magnetization -0.0727848 augmentation part 200.1796273 magnetization -0.0266885 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.256039 electrons x Angstroem Tr[quadrupol] -14404.631655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001918 eV added-field ion interaction 9.222505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15587E-01 rms(broyden)= 0.15585E-01 rms(prec ) = 0.16848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 23.8647 8.4635 2.4359 2.4359 1.4558 1.4558 2.0467 1.4620 1.4620 1.2348 1.2348 1.1379 1.1379 0.7919 0.7919 0.6812 0.6812 0.6879 0.6168 0.4813 0.4813 0.4329 0.4329 0.1422 0.3559 0.3559 0.3202 0.3053 0.3053 0.1712 0.1724 0.1822 0.1958 0.1993 0.2146 0.2697 0.2396 0.2560 0.2520 0.2520 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87276704 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399862.08420639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93040518 PAW double counting = 62565.29614947 -60945.04795124 entropy T*S EENTRO = 0.00261056 eigenvalues EBANDS = -2637.48124118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93199661 eV energy without entropy = -416.93460718 energy(sigma->0) = -416.93286680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.2008764E-01 (-0.7530153E-04) number of electron 674.0000015 magnetization -0.0674816 augmentation part 200.1762110 magnetization -0.0207095 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.248369 electrons x Angstroem Tr[quadrupol] -14404.645700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001805 eV added-field ion interaction 8.946205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12887E-01 rms(broyden)= 0.12887E-01 rms(prec ) = 0.15613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 23.6890 9.4068 2.3564 2.3564 2.3502 1.4575 1.4575 1.4465 1.4465 1.4667 1.2375 1.2375 1.0540 0.8769 0.7881 0.7881 0.6820 0.6820 0.6991 0.5299 0.5299 0.4577 0.4577 0.3783 0.1416 0.3583 0.3469 0.3094 0.3094 0.2959 0.1712 0.1724 0.1822 0.1957 0.1993 0.2147 0.2704 0.2383 0.2521 0.2521 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.59658024 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399862.96338042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92074255 PAW double counting = 62568.10796522 -60947.86368245 entropy T*S EENTRO = 0.00255914 eigenvalues EBANDS = -2636.33233848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95208426 eV energy without entropy = -416.95464340 energy(sigma->0) = -416.95293730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.2561284E-01 (-0.6462363E-04) number of electron 674.0000015 magnetization -0.0983689 augmentation part 200.1747199 magnetization -0.0551318 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.245335 electrons x Angstroem Tr[quadrupol] -14405.066217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001761 eV added-field ion interaction 16.888864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10002E-01 rms(broyden)= 0.10002E-01 rms(prec ) = 0.11496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 23.7606 10.2348 2.4931 2.4931 1.4547 1.4547 2.2164 1.6131 1.4159 1.4159 1.2401 1.2401 1.0981 1.0981 0.7880 0.7880 0.6828 0.6828 0.7094 0.5601 0.5601 0.4749 0.4749 0.4460 0.3729 0.1432 0.3445 0.3319 0.3070 0.3070 0.1711 0.1724 0.1822 0.1957 0.1993 0.2145 0.2806 0.2689 0.2376 0.2520 0.2520 0.2450 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.53928285 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399864.37236122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90384334 PAW double counting = 62568.88634065 -60948.64462654 entropy T*S EENTRO = 0.00258863 eigenvalues EBANDS = -2642.87223475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97769709 eV energy without entropy = -416.98028572 energy(sigma->0) = -416.97855997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.2744223E-01 (-0.4069582E-04) number of electron 674.0000015 magnetization -0.0666812 augmentation part 200.1757546 magnetization -0.0220066 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.235408 electrons x Angstroem Tr[quadrupol] -14405.247662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001621 eV added-field ion interaction 19.717342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11779E-01 rms(broyden)= 0.11778E-01 rms(prec ) = 0.15640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 23.6915 11.0624 2.6843 2.6843 1.4572 1.4572 1.7690 1.7690 1.4613 1.4013 1.4013 1.2261 1.2261 1.0762 0.8019 0.8019 0.6853 0.6853 0.7447 0.6192 0.6032 0.5002 0.5002 0.4313 0.4143 0.1308 0.3686 0.3457 0.3200 0.3070 0.3070 0.1712 0.1721 0.1822 0.1960 0.1993 0.2137 0.2746 0.2697 0.2372 0.2436 0.2520 0.2520 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.36790033 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399865.04448192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87797328 PAW double counting = 62568.04476226 -60947.80654551 entropy T*S EENTRO = 0.00256399 eigenvalues EBANDS = -2645.02678172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00513932 eV energy without entropy = -417.00770332 energy(sigma->0) = -417.00599399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.2887008E-01 (-0.3419173E-04) number of electron 674.0000015 magnetization -0.0695585 augmentation part 200.1770366 magnetization -0.0386056 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.229747 electrons x Angstroem Tr[quadrupol] -14405.349629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001544 eV added-field ion interaction 21.299622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67867E-02 rms(broyden)= 0.67865E-02 rms(prec ) = 0.85720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 18.5108 10.5215 1.8006 1.8006 2.4284 2.2282 2.2282 1.4374 1.4374 1.0935 1.0935 1.1479 0.7317 0.7317 0.7462 0.7074 0.6840 0.6840 0.5738 0.4754 0.4754 0.1348 0.3814 0.3572 0.3572 0.1708 0.1718 0.1824 0.1993 0.1962 0.3149 0.3149 0.3084 0.2847 0.2704 0.2343 0.2517 0.2517 0.2470 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.95025717 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399865.12930381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84818037 PAW double counting = 62567.15530282 -60946.91707802 entropy T*S EENTRO = 0.00251984 eigenvalues EBANDS = -2646.52335771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03400941 eV energy without entropy = -417.03652925 energy(sigma->0) = -417.03484935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9935 total energy-change (2. order) :-0.1393369E-01 (-0.1602151E-04) number of electron 674.0000015 magnetization -0.0675236 augmentation part 200.1776663 magnetization -0.0399395 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.224529 electrons x Angstroem Tr[quadrupol] -14405.107584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction 15.456575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43692E-02 rms(broyden)= 0.43689E-02 rms(prec ) = 0.45836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 18.5057 10.6653 3.3146 1.8008 1.8008 2.1948 2.1948 1.4909 1.4909 1.0689 1.0689 1.1365 0.7196 0.7196 0.7838 0.7165 0.6726 0.6726 0.5848 0.5210 0.5053 0.1367 0.4012 0.3810 0.3582 0.3582 0.1703 0.1716 0.1824 0.1991 0.1963 0.3129 0.3129 0.3082 0.2839 0.2707 0.2338 0.2518 0.2518 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10727985 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399866.07121110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83959450 PAW double counting = 62566.03448554 -60945.78751968 entropy T*S EENTRO = 0.00259286 eigenvalues EBANDS = -2639.75263501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04794310 eV energy without entropy = -417.05053596 energy(sigma->0) = -417.04880739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8685 total energy-change (2. order) :-0.4715940E-02 (-0.6463632E-05) number of electron 674.0000015 magnetization -0.0418074 augmentation part 200.1775465 magnetization -0.0167977 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.219262 electrons x Angstroem Tr[quadrupol] -14405.034361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction 13.131346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43803E-02 rms(broyden)= 0.43802E-02 rms(prec ) = 0.51025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 18.6957 10.8677 4.0052 1.7650 1.7650 2.2262 2.2262 1.4815 1.4815 1.3345 1.1274 1.1274 0.9282 0.7407 0.7407 0.7180 0.6815 0.6376 0.6195 0.6195 0.5097 0.5097 0.1319 0.3807 0.3552 0.3552 0.1702 0.1715 0.1824 0.1990 0.1963 0.3084 0.3084 0.3075 0.2936 0.2936 0.2294 0.2708 0.2521 0.2521 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.78211970 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.02464640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83749866 PAW double counting = 62565.83724659 -60945.59082420 entropy T*S EENTRO = 0.00257129 eigenvalues EBANDS = -2636.47609463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05265904 eV energy without entropy = -417.05523033 energy(sigma->0) = -417.05351614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8311 total energy-change (2. order) :-0.3831667E-02 (-0.5801844E-05) number of electron 674.0000015 magnetization -0.0343647 augmentation part 200.1771840 magnetization -0.0185946 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.217629 electrons x Angstroem Tr[quadrupol] -14405.113604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001386 eV added-field ion interaction 14.332229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24756E-02 rms(broyden)= 0.24753E-02 rms(prec ) = 0.26880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 18.6812 11.1386 4.3211 1.8027 1.8027 2.2245 2.2245 1.5848 1.4708 1.4708 1.1189 1.1189 0.7461 0.7461 0.8712 0.8712 0.7126 0.6810 0.6810 0.6066 0.5221 0.5221 0.1128 0.3964 0.3784 0.3721 0.3721 0.1709 0.1715 0.1826 0.1991 0.1958 0.3171 0.3171 0.3107 0.2914 0.2241 0.2725 0.2595 0.2525 0.2525 0.2443 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.98302349 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.53196514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83544638 PAW double counting = 62565.61499407 -60945.36602795 entropy T*S EENTRO = 0.00258627 eigenvalues EBANDS = -2637.17401777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05649070 eV energy without entropy = -417.05907698 energy(sigma->0) = -417.05735280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6769 total energy-change (2. order) :-0.9912453E-03 (-0.1285490E-05) number of electron 674.0000015 magnetization -0.0265053 augmentation part 200.1769446 magnetization -0.0135000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.216592 electrons x Angstroem Tr[quadrupol] -14405.147572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 14.910188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18374E-02 rms(broyden)= 0.18372E-02 rms(prec ) = 0.18838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 18.6404 11.3149 4.5519 1.8160 1.8160 2.2193 2.2193 1.7557 1.4702 1.4702 1.1189 1.1189 0.9706 0.9706 0.7388 0.7388 0.7102 0.6806 0.6806 0.5920 0.5920 0.4916 0.4916 0.1083 0.3812 0.3566 0.3566 0.1711 0.1717 0.1825 0.1991 0.1961 0.3309 0.3309 0.3115 0.3115 0.2912 0.2240 0.2717 0.2585 0.2520 0.2520 0.2445 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.56099518 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.71659868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83515609 PAW double counting = 62565.77925729 -60945.53057335 entropy T*S EENTRO = 0.00257740 eigenvalues EBANDS = -2637.56776583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05748195 eV energy without entropy = -417.06005935 energy(sigma->0) = -417.05834108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6412 total energy-change (2. order) :-0.5082656E-03 (-0.6247371E-06) number of electron 674.0000015 magnetization -0.0167837 augmentation part 200.1768762 magnetization -0.0060887 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.216007 electrons x Angstroem Tr[quadrupol] -14405.179293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001365 eV added-field ion interaction 15.514375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16302E-02 rms(broyden)= 0.16301E-02 rms(prec ) = 0.17844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 11.0415 7.5780 2.9921 2.4186 1.5287 1.5287 1.9846 1.6352 1.4142 1.4142 1.0636 1.0636 1.1022 0.8348 0.7778 0.7778 0.6634 0.5771 0.5771 0.5337 0.5337 0.0800 0.3955 0.3626 0.3649 0.1724 0.1712 0.1825 0.1961 0.3291 0.3113 0.3036 0.3036 0.2224 0.2732 0.2675 0.2514 0.2514 0.2438 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.16518949 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.82424973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83510072 PAW double counting = 62565.99945610 -60945.75183040 entropy T*S EENTRO = 0.00258074 eigenvalues EBANDS = -2638.06370708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05799022 eV energy without entropy = -417.06057095 energy(sigma->0) = -417.05885046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6743 total energy-change (2. order) :-0.4700986E-03 (-0.7386175E-06) number of electron 674.0000015 magnetization -0.0163341 augmentation part 200.1769102 magnetization -0.0087794 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.215763 electrons x Angstroem Tr[quadrupol] -14405.178025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 15.496848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96198E-03 rms(broyden)= 0.96169E-03 rms(prec ) = 0.99694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 11.0651 7.5578 3.3666 2.4144 1.5351 1.5351 2.0103 1.7589 1.3993 1.3993 1.3485 1.0625 1.0625 0.8315 0.7542 0.7542 0.6611 0.5735 0.5735 0.6050 0.5368 0.0854 0.4265 0.3863 0.1723 0.1711 0.1825 0.1960 0.3660 0.3406 0.3406 0.3089 0.3039 0.3039 0.2226 0.2724 0.2631 0.2520 0.2432 0.2471 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14766572 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.91060377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83496092 PAW double counting = 62566.09734022 -60945.85058248 entropy T*S EENTRO = 0.00257899 eigenvalues EBANDS = -2637.95928987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05846031 eV energy without entropy = -417.06103931 energy(sigma->0) = -417.05931998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4532 total energy-change (2. order) :-0.3361038E-03 (-0.2510460E-06) number of electron 674.0000015 magnetization -0.0164858 augmentation part 200.1768848 magnetization -0.0097814 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.215732 electrons x Angstroem Tr[quadrupol] -14405.175239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 15.494649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89170E-03 rms(broyden)= 0.89141E-03 rms(prec ) = 0.91933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 11.0744 7.4629 3.7026 2.3473 1.5706 1.5706 2.0187 1.8787 1.3985 1.3985 1.3940 1.0561 1.0561 0.8164 0.8164 0.7365 0.7365 0.6681 0.5677 0.5677 0.5290 0.5290 0.0883 0.3871 0.3710 0.3431 0.3431 0.1722 0.1711 0.1826 0.1962 0.3140 0.3034 0.3034 0.2233 0.2850 0.2699 0.2339 0.2530 0.2530 0.2438 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14546679 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.95183103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83479246 PAW double counting = 62566.13566210 -60945.88972961 entropy T*S EENTRO = 0.00257776 eigenvalues EBANDS = -2637.91520484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05879642 eV energy without entropy = -417.06137418 energy(sigma->0) = -417.05965567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4179 total energy-change (2. order) :-0.2895836E-03 (-0.1330240E-06) number of electron 674.0000015 magnetization -0.0195457 augmentation part 200.1768997 magnetization -0.0132761 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.215859 electrons x Angstroem Tr[quadrupol] -14405.138597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction 14.859696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91168E-03 rms(broyden)= 0.91141E-03 rms(prec ) = 0.93940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 11.0899 7.4238 3.9723 1.5638 1.5638 2.2333 2.2333 1.9795 1.4282 1.4282 1.3889 1.0543 1.0543 0.9143 0.8159 0.8159 0.7508 0.6683 0.5921 0.5921 0.5916 0.5353 0.0881 0.3934 0.3824 0.3594 0.1722 0.1712 0.1828 0.1960 0.2050 0.3379 0.3236 0.3166 0.3027 0.3027 0.2236 0.2706 0.2706 0.2516 0.2509 0.2428 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.51051262 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.95354268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83459698 PAW double counting = 62566.16641052 -60945.92114938 entropy T*S EENTRO = 0.00257020 eigenvalues EBANDS = -2637.27795418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05908600 eV energy without entropy = -417.06165620 energy(sigma->0) = -417.05994273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4348 total energy-change (2. order) :-0.2960641E-03 (-0.1158035E-06) number of electron 674.0000015 magnetization -0.0187041 augmentation part 200.1769428 magnetization -0.0122719 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.216262 electrons x Angstroem Tr[quadrupol] -14405.034761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001368 eV added-field ion interaction 12.951719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10061E-02 rms(broyden)= 0.10059E-02 rms(prec ) = 0.10705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 11.1195 7.2142 3.9538 2.6804 2.1614 1.5642 1.5642 1.7343 1.7343 1.4250 1.4250 1.0578 1.0578 1.0369 0.8835 0.8835 0.6978 0.6978 0.6662 0.5748 0.5748 0.5335 0.4849 0.0859 0.3954 0.3781 0.3683 0.1712 0.1720 0.1776 0.1820 0.1963 0.3385 0.3301 0.3149 0.3030 0.3030 0.2247 0.2700 0.2680 0.2536 0.2419 0.2454 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.60253079 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.90579787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83420041 PAW double counting = 62566.18776534 -60945.94302661 entropy T*S EENTRO = 0.00257626 eigenvalues EBANDS = -2635.41710034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05938207 eV energy without entropy = -417.06195833 energy(sigma->0) = -417.06024082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3409 total energy-change (2. order) :-0.2081831E-03 (-0.6660986E-07) number of electron 674.0000015 magnetization -0.0116121 augmentation part 200.1769334 magnetization -0.0055950 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.216561 electrons x Angstroem Tr[quadrupol] -14404.996147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 12.323496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85168E-03 rms(broyden)= 0.85140E-03 rms(prec ) = 0.87664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 11.0896 4.4525 3.1669 3.1669 1.2542 1.2542 1.6372 1.6372 1.6707 1.4019 1.4019 1.0062 1.0062 0.7883 0.7883 0.8781 0.8513 0.6411 0.6411 0.5837 0.0849 0.5079 0.3963 0.3751 0.1714 0.1782 0.1824 0.1948 0.3562 0.3484 0.3186 0.3110 0.2972 0.2851 0.2711 0.2670 0.2280 0.2495 0.2455 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.97430415 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.84369125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83397132 PAW double counting = 62566.20281045 -60945.95795428 entropy T*S EENTRO = 0.00257338 eigenvalues EBANDS = -2634.85107397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05959025 eV energy without entropy = -417.06216363 energy(sigma->0) = -417.06044804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4738 total energy-change (2. order) :-0.1900777E-03 (-0.1288408E-06) number of electron 674.0000015 magnetization -0.0099271 augmentation part 200.1768762 magnetization -0.0059218 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.216357 electrons x Angstroem Tr[quadrupol] -14405.187061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 16.185045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57660E-03 rms(broyden)= 0.57616E-03 rms(prec ) = 0.65150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 11.0885 4.7011 3.3529 3.3529 1.2433 1.2433 1.7737 1.7737 1.6156 1.4271 1.4271 1.0058 1.0058 0.8792 0.8792 0.8821 0.8739 0.6493 0.6460 0.6460 0.0764 0.5301 0.4066 0.1714 0.1782 0.1824 0.1948 0.3822 0.3684 0.3530 0.3398 0.3128 0.2948 0.2948 0.2968 0.2280 0.2713 0.2671 0.2494 0.2454 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.83585487 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.81608144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83393175 PAW double counting = 62566.20240251 -60945.95720574 entropy T*S EENTRO = 0.00257229 eigenvalues EBANDS = -2638.74072451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05978033 eV energy without entropy = -417.06235262 energy(sigma->0) = -417.06063776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3064 total energy-change (2. order) :-0.1177006E-03 (-0.4013471E-07) number of electron 674.0000015 magnetization -0.0064691 augmentation part 200.1768781 magnetization -0.0030772 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.216373 electrons x Angstroem Tr[quadrupol] -14405.282562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 18.123011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42335E-03 rms(broyden)= 0.42277E-03 rms(prec ) = 0.43344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 11.1222 5.2047 3.5779 3.5779 1.2107 1.2107 1.6940 1.6940 1.5405 1.5405 1.6105 1.0086 1.0086 1.0638 0.8789 0.8789 0.8764 0.6535 0.6535 0.6489 0.0622 0.5622 0.4809 0.4053 0.3767 0.1714 0.1949 0.1824 0.1785 0.3633 0.3509 0.3290 0.3067 0.3067 0.2946 0.2946 0.2283 0.2716 0.2652 0.2488 0.2412 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.77382137 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79587512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83385192 PAW double counting = 62566.16542394 -60945.91999606 entropy T*S EENTRO = 0.00257364 eigenvalues EBANDS = -2640.69916767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05989803 eV energy without entropy = -417.06247167 energy(sigma->0) = -417.06075591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3895 total energy-change (2. order) :-0.1131422E-03 (-0.8941486E-07) number of electron 674.0000015 magnetization -0.0063217 augmentation part 200.1769021 magnetization -0.0040399 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.217102 electrons x Angstroem Tr[quadrupol] -14404.820922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction 9.115486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76328E-03 rms(broyden)= 0.76292E-03 rms(prec ) = 0.10669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 11.1177 4.8759 4.8759 3.2635 1.2124 1.2124 1.7970 1.7970 1.6629 1.4359 1.4359 0.9705 0.9705 1.0914 0.9024 0.9024 0.8761 0.6882 0.6882 0.6728 0.0073 0.5898 0.5097 0.3958 0.3859 0.3859 0.3797 0.1713 0.1803 0.1835 0.1934 0.1934 0.3344 0.3083 0.3083 0.3008 0.2901 0.2748 0.2651 0.2586 0.2488 0.2447 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76628638 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79259353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83385162 PAW double counting = 62566.14581039 -60945.90035952 entropy T*S EENTRO = 0.00257269 eigenvalues EBANDS = -2631.69504915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06001117 eV energy without entropy = -417.06258386 energy(sigma->0) = -417.06086873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2692 total energy-change (2. order) :-0.3611403E-04 (-0.2230455E-07) number of electron 674.0000015 magnetization -0.0038383 augmentation part 200.1768896 magnetization -0.0017127 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.217205 electrons x Angstroem Tr[quadrupol] -14404.623027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction 5.231465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61896E-03 rms(broyden)= 0.61857E-03 rms(prec ) = 0.85831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 11.1239 5.4318 5.4318 3.1179 2.1672 1.1640 1.1640 1.6665 1.6665 1.5183 1.5183 0.9937 0.9937 1.0824 0.9156 0.9156 0.8514 0.8514 0.7208 0.7208 0.6696 0.0261 0.5841 0.5153 0.4046 0.4046 0.3792 0.3618 0.1712 0.1786 0.1830 0.1905 0.1955 0.3304 0.3108 0.2965 0.2965 0.2996 0.2730 0.2677 0.2412 0.2496 0.2496 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88226446 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79060833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83384562 PAW double counting = 62566.12689486 -60945.88147485 entropy T*S EENTRO = 0.00257369 eigenvalues EBANDS = -2627.81301269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06004728 eV energy without entropy = -417.06262098 energy(sigma->0) = -417.06090518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3478 total energy-change (2. order) :-0.5784760E-04 (-0.6532053E-07) number of electron 674.0000015 magnetization -0.0012669 augmentation part 200.1768719 magnetization 0.0000357 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.216885 electrons x Angstroem Tr[quadrupol] -14404.555629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction 3.929535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24479E-03 rms(broyden)= 0.24373E-03 rms(prec ) = 0.27604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 10.6929 6.9986 4.7387 3.2639 2.2873 1.8671 1.5745 1.5745 1.4932 0.9928 0.9928 0.6437 0.6437 0.8830 0.7841 0.0164 0.6791 0.6791 0.6296 0.6296 0.5777 0.5267 0.3684 0.3684 0.3752 0.3644 0.1711 0.1809 0.1809 0.1899 0.3330 0.3146 0.3018 0.2994 0.2741 0.2660 0.2532 0.2477 0.2477 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58033860 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.78312721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83380470 PAW double counting = 62566.11275015 -60945.86747184 entropy T*S EENTRO = 0.00257142 eigenvalues EBANDS = -2626.51844089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06010513 eV energy without entropy = -417.06267655 energy(sigma->0) = -417.06096227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3349 total energy-change (2. order) :-0.4082728E-04 (-0.5202550E-07) number of electron 674.0000015 magnetization 0.0000019 augmentation part 200.1768603 magnetization 0.0004571 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.216585 electrons x Angstroem Tr[quadrupol] -14404.521905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 3.277895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39443E-03 rms(broyden)= 0.39379E-03 rms(prec ) = 0.56825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 10.7029 7.1646 4.7124 3.2391 2.3981 1.8334 1.6161 1.6161 1.4519 1.0313 1.0313 0.6521 0.6521 0.8902 0.8367 0.7469 0.0156 0.6700 0.6415 0.6094 0.6094 0.5288 0.4784 0.3857 0.3857 0.3682 0.1711 0.1807 0.1807 0.1876 0.3493 0.3247 0.3144 0.2991 0.2866 0.2739 0.2667 0.2413 0.2476 0.2476 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92870233 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79250960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83380126 PAW double counting = 62566.09848884 -60945.85346644 entropy T*S EENTRO = 0.00257247 eigenvalues EBANDS = -2625.85720475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06014596 eV energy without entropy = -417.06271842 energy(sigma->0) = -417.06100345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2755 total energy-change (2. order) :-0.1655312E-04 (-0.2423121E-07) number of electron 674.0000015 magnetization -0.0002443 augmentation part 200.1768480 magnetization -0.0001367 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.216502 electrons x Angstroem Tr[quadrupol] -14404.521511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction 3.276638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29393E-03 rms(broyden)= 0.29310E-03 rms(prec ) = 0.42536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 10.7057 7.1746 4.7868 3.3528 2.5167 1.8457 1.6782 1.6782 1.4211 1.0946 1.0946 0.9246 0.6540 0.6540 0.8202 0.8202 0.0160 0.6720 0.6292 0.6292 0.6292 0.5528 0.5528 0.3877 0.3877 0.1711 0.1801 0.1801 0.1878 0.3740 0.3579 0.3243 0.3129 0.3129 0.3023 0.2417 0.2468 0.2468 0.2536 0.2737 0.2737 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92744663 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79819409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83384664 PAW double counting = 62566.10414515 -60945.85916362 entropy T*S EENTRO = 0.00257118 eigenvalues EBANDS = -2625.85028435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06016251 eV energy without entropy = -417.06273369 energy(sigma->0) = -417.06101957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2550 total energy-change (2. order) :-0.1043480E-04 (-0.1639417E-07) number of electron 674.0000015 magnetization -0.0004797 augmentation part 200.1768506 magnetization -0.0003607 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.216419 electrons x Angstroem Tr[quadrupol] -14404.521463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 3.275377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22481E-03 rms(broyden)= 0.22373E-03 rms(prec ) = 0.32450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 10.7417 7.2597 4.8535 3.4591 2.6091 1.8436 1.7208 1.7208 1.5772 1.1615 1.1615 0.9195 0.9195 0.6623 0.6623 0.8123 0.0163 0.6657 0.6657 0.6670 0.6180 0.6180 0.5458 0.4425 0.3820 0.3820 0.3757 0.1712 0.1765 0.1814 0.1852 0.3536 0.3245 0.3163 0.2970 0.2839 0.2682 0.2682 0.2746 0.2380 0.2466 0.2466 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92618644 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79929473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83384208 PAW double counting = 62566.10118907 -60945.85624905 entropy T*S EENTRO = 0.00257183 eigenvalues EBANDS = -2625.84788854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06017295 eV energy without entropy = -417.06274478 energy(sigma->0) = -417.06103022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2573 total energy-change (2. order) :-0.1074011E-04 (-0.1781606E-07) number of electron 674.0000015 magnetization -0.0006522 augmentation part 200.1768466 magnetization -0.0005038 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.216369 electrons x Angstroem Tr[quadrupol] -14404.553768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 3.920185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12305E-03 rms(broyden)= 0.12107E-03 rms(prec ) = 0.17476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 10.7979 7.2590 5.0664 3.5483 2.6639 1.9148 1.7944 1.6575 1.6575 1.1468 1.1468 0.9764 0.9764 0.6491 0.6491 0.8276 0.0163 0.7221 0.6994 0.6319 0.6319 0.6071 0.5391 0.5391 0.3918 0.3918 0.3940 0.3731 0.1712 0.1784 0.1784 0.1844 0.3494 0.2075 0.3249 0.3145 0.2986 0.2446 0.2446 0.2474 0.2474 0.2758 0.2758 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.57099475 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.79489120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83384206 PAW double counting = 62566.10786601 -60945.86296460 entropy T*S EENTRO = 0.00257192 eigenvalues EBANDS = -2626.49707257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06018369 eV energy without entropy = -417.06275561 energy(sigma->0) = -417.06104099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2482 total energy-change (2. order) :-0.4398200E-05 (-0.1594043E-07) number of electron 674.0000015 magnetization -0.0006522 augmentation part 200.1768466 magnetization -0.0005038 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.216328 electrons x Angstroem Tr[quadrupol] -14404.586217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 4.564882 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21569291 Ewald energy TEWEN = 350041.62883663 -Hartree energ DENC = -399867.78989527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83382786 PAW double counting = 62566.10863104 -60945.86372733 entropy T*S EENTRO = 0.00257174 eigenvalues EBANDS = -2627.14675898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06018808 eV energy without entropy = -417.06275983 energy(sigma->0) = -417.06104533 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0070 2 -74.0057 3 -74.0077 4 -74.0039 5 -74.0026 6 -73.9864 7 -74.0044 8 -74.0022 9 -73.9876 10 -74.0030 11 -74.0047 12 -74.0037 13 -73.9871 14 -74.0018 15 -74.0022 16 -73.9872 17 -74.5086 18 -74.5012 19 -74.5085 20 -74.4917 21 -74.5069 22 -74.4926 23 -74.5026 24 -74.4723 25 -74.5078 26 -74.5103 27 -74.4940 28 -74.4794 29 -74.5229 30 -74.5177 31 -74.4752 32 -74.5187 33 -74.4721 34 -74.4633 35 -74.4847 36 -74.4758 37 -74.4736 38 -74.4788 39 -74.4794 40 -74.4735 41 -74.4738 42 -74.4831 43 -74.4802 44 -74.4791 45 -74.4775 46 -74.4829 47 -74.4796 48 -74.4712 49 -74.0197 50 -73.9501 51 -74.2881 52 -73.9575 53 -73.9527 54 -73.9721 55 -73.9469 56 -73.9873 57 -73.9511 58 -73.9523 59 -73.9678 60 -73.9815 61 -73.9812 62 -73.9657 63 -73.9883 64 -73.9807 65 -41.5238 66 -41.2679 67 -40.0178 68 -40.8065 69 -78.1883 70 -77.3365 71 -75.7524 72 -76.1232 73 -94.1310 E-fermi : -0.3120 XC(G=0): -5.1570 alpha+bet : -5.3770 Fermi energy: -0.3119648106 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3855 1.00000 2 -22.6658 1.00000 3 -21.6608 1.00000 4 -20.6625 1.00000 5 -10.3480 1.00000 6 -10.1649 1.00000 7 -9.9380 1.00000 8 -9.6622 1.00000 9 -8.5892 1.00000 10 -8.1093 1.00000 11 -8.1039 1.00000 12 -8.1020 1.00000 13 -8.0979 1.00000 14 -8.0920 1.00000 15 -8.0904 1.00000 16 -7.8284 1.00000 17 -7.4602 1.00000 18 -7.4069 1.00000 19 -7.2024 1.00000 20 -7.1681 1.00000 21 -7.1640 1.00000 22 -7.1184 1.00000 23 -7.0251 1.00000 24 -7.0237 1.00000 25 -7.0225 1.00000 26 -7.0183 1.00000 27 -7.0166 1.00000 28 -7.0146 1.00000 29 -7.0133 1.00000 30 -7.0111 1.00000 31 -6.8668 1.00000 32 -6.5633 1.00000 33 -6.5594 1.00000 34 -6.5544 1.00000 35 -6.3054 1.00000 36 -6.2720 1.00000 37 -6.2713 1.00000 38 -6.2704 1.00000 39 -6.2586 1.00000 40 -6.2558 1.00000 41 -6.2536 1.00000 42 -6.2523 1.00000 43 -6.2497 1.00000 44 -6.2490 1.00000 45 -6.2481 1.00000 46 -6.2460 1.00000 47 -6.2456 1.00000 48 -6.2429 1.00000 49 -6.2425 1.00000 50 -6.2329 1.00000 51 -6.1644 1.00000 52 -6.1625 1.00000 53 -6.1585 1.00000 54 -6.1159 1.00000 55 -6.1146 1.00000 56 -6.1032 1.00000 57 -6.0991 1.00000 58 -6.0943 1.00000 59 -6.0909 1.00000 60 -6.0624 1.00000 61 -5.9549 1.00000 62 -5.9021 1.00000 63 -5.8990 1.00000 64 -5.8969 1.00000 65 -5.8916 1.00000 66 -5.8829 1.00000 67 -5.8220 1.00000 68 -5.7780 1.00000 69 -5.7750 1.00000 70 -5.7706 1.00000 71 -5.7689 1.00000 72 -5.7674 1.00000 73 -5.7285 1.00000 74 -5.4346 1.00000 75 -5.4252 1.00000 76 -5.4234 1.00000 77 -5.4221 1.00000 78 -5.4205 1.00000 79 -5.4182 1.00000 80 -5.3669 1.00000 81 -5.3439 1.00000 82 -5.3390 1.00000 83 -5.2806 1.00000 84 -5.2729 1.00000 85 -5.2694 1.00000 86 -5.2690 1.00000 87 -5.2683 1.00000 88 -5.2506 1.00000 89 -5.2333 1.00000 90 -5.2323 1.00000 91 -5.2278 1.00000 92 -5.2248 1.00000 93 -5.2207 1.00000 94 -5.2178 1.00000 95 -4.9653 1.00000 96 -4.8408 1.00000 97 -4.8284 1.00000 98 -4.8258 1.00000 99 -4.8222 1.00000 100 -4.8163 1.00000 101 -4.7906 1.00000 102 -4.7693 1.00000 103 -4.7676 1.00000 104 -4.7617 1.00000 105 -4.7590 1.00000 106 -4.7571 1.00000 107 -4.7558 1.00000 108 -4.7549 1.00000 109 -4.7506 1.00000 110 -4.7503 1.00000 111 -4.7463 1.00000 112 -4.7432 1.00000 113 -4.7102 1.00000 114 -4.6193 1.00000 115 -4.6123 1.00000 116 -4.6086 1.00000 117 -4.6057 1.00000 118 -4.6041 1.00000 119 -4.5445 1.00000 120 -4.4261 1.00000 121 -4.3408 1.00000 122 -4.3300 1.00000 123 -4.3254 1.00000 124 -4.3214 1.00000 125 -4.3183 1.00000 126 -4.3149 1.00000 127 -4.3116 1.00000 128 -4.3110 1.00000 129 -4.2630 1.00000 130 -4.2252 1.00000 131 -4.2199 1.00000 132 -4.2068 1.00000 133 -4.1767 1.00000 134 -4.1721 1.00000 135 -4.1593 1.00000 136 -4.1580 1.00000 137 -4.1545 1.00000 138 -4.1531 1.00000 139 -4.1290 1.00000 140 -4.0199 1.00000 141 -4.0110 1.00000 142 -4.0069 1.00000 143 -4.0029 1.00000 144 -4.0003 1.00000 145 -3.9951 1.00000 146 -3.9921 1.00000 147 -3.9883 1.00000 148 -3.9686 1.00000 149 -3.8820 1.00000 150 -3.8800 1.00000 151 -3.7893 1.00000 152 -3.7858 1.00000 153 -3.7808 1.00000 154 -3.7794 1.00000 155 -3.7749 1.00000 156 -3.7575 1.00000 157 -3.7008 1.00000 158 -3.6935 1.00000 159 -3.6900 1.00000 160 -3.5489 1.00000 161 -3.5341 1.00000 162 -3.5335 1.00000 163 -3.5306 1.00000 164 -3.5280 1.00000 165 -3.5189 1.00000 166 -3.4589 1.00000 167 -3.4476 1.00000 168 -3.4423 1.00000 169 -3.4396 1.00000 170 -3.4285 1.00000 171 -3.4231 1.00000 172 -3.4193 1.00000 173 -3.4166 1.00000 174 -3.3733 1.00000 175 -3.3694 1.00000 176 -3.3574 1.00000 177 -3.3476 1.00000 178 -3.3425 1.00000 179 -3.3400 1.00000 180 -3.3390 1.00000 181 -3.3365 1.00000 182 -3.3340 1.00000 183 -3.3329 1.00000 184 -3.3304 1.00000 185 -3.3280 1.00000 186 -3.3254 1.00000 187 -3.3217 1.00000 188 -3.3212 1.00000 189 -3.3149 1.00000 190 -3.3134 1.00000 191 -3.3113 1.00000 192 -3.3090 1.00000 193 -3.3001 1.00000 194 -3.2701 1.00000 195 -3.1990 1.00000 196 -3.1973 1.00000 197 -3.1891 1.00000 198 -3.1852 1.00000 199 -3.1829 1.00000 200 -3.1792 1.00000 201 -3.1369 1.00000 202 -3.1364 1.00000 203 -3.1290 1.00000 204 -3.1205 1.00000 205 -3.1148 1.00000 206 -3.0932 1.00000 207 -3.0815 1.00000 208 -3.0400 1.00000 209 -3.0359 1.00000 210 -3.0346 1.00000 211 -3.0146 1.00000 212 -3.0113 1.00000 213 -3.0076 1.00000 214 -2.9907 1.00000 215 -2.9694 1.00000 216 -2.9162 1.00000 217 -2.7694 1.00000 218 -2.6352 1.00000 219 -2.6310 1.00000 220 -2.6301 1.00000 221 -2.6287 1.00000 222 -2.6262 1.00000 223 -2.6212 1.00000 224 -2.5563 1.00000 225 -2.5544 1.00000 226 -2.5521 1.00000 227 -2.5479 1.00000 228 -2.5476 1.00000 229 -2.5437 1.00000 230 -2.5298 1.00000 231 -2.5261 1.00000 232 -2.5210 1.00000 233 -2.4445 1.00000 234 -2.4352 1.00000 235 -2.4096 1.00000 236 -2.3700 1.00000 237 -2.3658 1.00000 238 -2.3598 1.00000 239 -2.3581 1.00000 240 -2.3558 1.00000 241 -2.3469 1.00000 242 -2.2749 1.00000 243 -2.2570 1.00000 244 -2.2528 1.00000 245 -2.2480 1.00000 246 -2.2459 1.00000 247 -2.1512 1.00000 248 -1.9941 1.00000 249 -1.9858 1.00000 250 -1.9828 1.00000 251 -1.9647 1.00000 252 -1.9640 1.00000 253 -1.9623 1.00000 254 -1.9115 1.00000 255 -1.8978 1.00000 256 -1.8917 1.00000 257 -1.8813 1.00000 258 -1.8698 1.00000 259 -1.8654 1.00000 260 -1.8636 1.00000 261 -1.8624 1.00000 262 -1.8312 1.00000 263 -1.8308 1.00000 264 -1.8277 1.00000 265 -1.8256 1.00000 266 -1.8245 1.00000 267 -1.8190 1.00000 268 -1.6871 1.00000 269 -1.6791 1.00000 270 -1.6764 1.00000 271 -1.6667 1.00000 272 -1.6623 1.00000 273 -1.6454 1.00000 274 -1.6433 1.00000 275 -1.5986 1.00000 276 -1.5868 1.00000 277 -1.5822 1.00000 278 -1.5787 1.00000 279 -1.5586 1.00000 280 -1.5398 1.00000 281 -1.5385 1.00000 282 -1.5306 1.00000 283 -1.5262 1.00000 284 -1.5238 1.00000 285 -1.5224 1.00000 286 -1.5171 1.00000 287 -1.3952 1.00000 288 -1.3945 1.00000 289 -1.3820 1.00000 290 -1.3795 1.00000 291 -1.3752 1.00000 292 -1.3731 1.00000 293 -1.3544 1.00000 294 -1.3346 1.00000 295 -1.2762 1.00000 296 -1.2717 1.00000 297 -1.2596 1.00000 298 -1.0858 1.00000 299 -1.0808 1.00000 300 -1.0524 1.00000 301 -0.8832 1.00000 302 -0.8740 1.00000 303 -0.8529 1.00000 304 -0.8465 1.00000 305 -0.8437 1.00000 306 -0.8402 1.00000 307 -0.7994 1.00000 308 -0.7973 1.00000 309 -0.7613 1.00000 310 -0.6595 1.00000 311 -0.6524 1.00000 312 -0.6493 1.00000 313 -0.6437 1.00000 314 -0.6411 1.00000 315 -0.5768 1.00000 316 -0.5492 1.00000 317 -0.5399 1.00000 318 -0.4757 1.00002 319 -0.4508 1.00031 320 -0.4487 1.00038 321 -0.4412 1.00079 322 -0.3443 0.94012 323 -0.3343 0.83992 324 -0.2894 0.15779 325 -0.2865 0.12528 326 -0.2725 0.01272 327 -0.2711 0.00549 328 -0.2695 -0.00175 329 -0.2672 -0.01060 330 -0.2668 -0.01213 331 -0.2635 -0.02168 332 -0.2611 -0.02683 333 -0.2602 -0.02838 334 -0.2591 -0.03011 335 -0.2409 -0.03100 336 -0.2235 -0.01560 337 -0.2205 -0.01337 338 -0.2180 -0.01157 339 -0.0713 -0.00000 340 -0.0678 -0.00000 341 -0.0553 -0.00000 342 -0.0471 -0.00000 343 -0.0450 -0.00000 344 -0.0421 -0.00000 345 -0.0384 -0.00000 346 -0.0381 -0.00000 347 -0.0194 -0.00000 348 -0.0178 -0.00000 349 -0.0138 -0.00000 350 -0.0099 -0.00000 351 -0.0075 -0.00000 352 -0.0048 -0.00000 353 0.1277 -0.00000 354 0.2482 -0.00000 355 0.2504 -0.00000 356 0.2540 -0.00000 357 0.2765 -0.00000 358 0.2785 -0.00000 359 0.2895 -0.00000 360 0.3921 -0.00000 361 0.6254 -0.00000 362 0.6296 -0.00000 363 0.6830 -0.00000 364 1.7395 0.00000 365 1.7404 0.00000 366 1.7422 0.00000 367 1.7446 0.00000 368 1.7457 0.00000 369 1.7465 0.00000 370 1.9691 0.00000 371 2.0261 0.00000 372 2.0561 0.00000 373 2.0643 0.00000 374 2.0779 0.00000 375 2.0812 0.00000 376 2.0903 0.00000 377 2.0952 0.00000 378 2.2205 0.00000 379 2.2579 0.00000 380 2.2619 0.00000 381 2.2716 0.00000 382 2.2784 0.00000 383 2.2841 0.00000 384 2.3147 0.00000 385 2.4106 0.00000 386 2.4150 0.00000 387 2.4510 0.00000 388 2.6279 0.00000 389 2.7590 0.00000 390 2.7658 0.00000 391 2.7712 0.00000 392 3.3648 0.00000 393 3.3900 0.00000 394 3.3949 0.00000 395 3.4020 0.00000 396 3.4179 0.00000 397 3.5035 0.00000 398 4.1067 0.00000 399 4.1885 0.00000 400 4.2707 0.00000 401 4.3730 0.00000 402 4.3986 0.00000 403 4.4656 0.00000 404 4.6608 0.00000 405 5.1533 0.00000 406 5.2131 0.00000 407 5.2188 0.00000 408 5.2405 0.00000 409 5.2681 0.00000 410 5.2760 0.00000 411 5.3239 0.00000 412 5.3716 0.00000 413 5.4792 0.00000 414 5.6313 0.00000 415 5.6497 0.00000 416 5.7136 0.00000 417 5.7497 0.00000 418 5.7805 0.00000 419 5.8013 0.00000 420 5.9221 0.00000 421 5.9623 0.00000 422 6.0612 0.00000 423 6.1004 0.00000 424 6.2169 0.00000 425 6.2553 0.00000 426 6.3047 0.00000 427 6.3298 0.00000 428 6.3800 0.00000 429 6.4148 0.00000 430 6.5976 0.00000 431 6.7037 0.00000 432 6.7952 0.00000 433 6.8097 0.00000 434 6.8605 0.00000 435 6.8954 0.00000 436 6.9367 0.00000 437 7.0424 0.00000 438 7.0607 0.00000 439 7.0735 0.00000 440 7.0861 0.00000 441 7.1867 0.00000 442 7.2302 0.00000 443 7.2901 0.00000 444 7.3605 0.00000 445 7.3955 0.00000 446 7.4285 0.00000 447 7.4751 0.00000 448 7.5141 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3854 1.00000 2 -22.6656 1.00000 3 -21.6606 1.00000 4 -20.6624 1.00000 5 -10.3476 1.00000 6 -10.1647 1.00000 7 -9.6961 1.00000 8 -9.6607 1.00000 9 -9.0150 1.00000 10 -8.4072 1.00000 11 -8.4043 1.00000 12 -8.3499 1.00000 13 -7.8412 1.00000 14 -7.7003 1.00000 15 -7.5163 1.00000 16 -7.5136 1.00000 17 -7.3849 1.00000 18 -7.2276 1.00000 19 -7.2117 1.00000 20 -7.1801 1.00000 21 -7.1790 1.00000 22 -7.1736 1.00000 23 -7.0255 1.00000 24 -6.9970 1.00000 25 -6.9526 1.00000 26 -6.9291 1.00000 27 -6.8381 1.00000 28 -6.8343 1.00000 29 -6.7988 1.00000 30 -6.7732 1.00000 31 -6.7663 1.00000 32 -6.6773 1.00000 33 -6.6675 1.00000 34 -6.6317 1.00000 35 -6.5565 1.00000 36 -6.5525 1.00000 37 -6.5390 1.00000 38 -6.4493 1.00000 39 -6.4362 1.00000 40 -6.4335 1.00000 41 -6.4143 1.00000 42 -6.4095 1.00000 43 -6.3240 1.00000 44 -6.3078 1.00000 45 -6.2918 1.00000 46 -6.2701 1.00000 47 -6.2502 1.00000 48 -6.1956 1.00000 49 -6.1899 1.00000 50 -6.1292 1.00000 51 -6.1275 1.00000 52 -6.1072 1.00000 53 -6.1006 1.00000 54 -6.0890 1.00000 55 -6.0881 1.00000 56 -6.0787 1.00000 57 -6.0561 1.00000 58 -6.0505 1.00000 59 -6.0364 1.00000 60 -6.0310 1.00000 61 -6.0271 1.00000 62 -6.0212 1.00000 63 -6.0197 1.00000 64 -6.0176 1.00000 65 -5.9520 1.00000 66 -5.9457 1.00000 67 -5.8934 1.00000 68 -5.8643 1.00000 69 -5.8447 1.00000 70 -5.8052 1.00000 71 -5.7698 1.00000 72 -5.7443 1.00000 73 -5.6978 1.00000 74 -5.6909 1.00000 75 -5.6896 1.00000 76 -5.6498 1.00000 77 -5.6054 1.00000 78 -5.5979 1.00000 79 -5.4925 1.00000 80 -5.4893 1.00000 81 -5.3851 1.00000 82 -5.3779 1.00000 83 -5.3293 1.00000 84 -5.3219 1.00000 85 -5.2952 1.00000 86 -5.2729 1.00000 87 -5.2596 1.00000 88 -5.1689 1.00000 89 -5.1625 1.00000 90 -5.1499 1.00000 91 -5.1450 1.00000 92 -5.1113 1.00000 93 -5.0882 1.00000 94 -5.0848 1.00000 95 -5.0758 1.00000 96 -5.0390 1.00000 97 -4.9887 1.00000 98 -4.9752 1.00000 99 -4.9459 1.00000 100 -4.9135 1.00000 101 -4.8877 1.00000 102 -4.8695 1.00000 103 -4.8562 1.00000 104 -4.8302 1.00000 105 -4.8233 1.00000 106 -4.8108 1.00000 107 -4.8011 1.00000 108 -4.7667 1.00000 109 -4.7049 1.00000 110 -4.6951 1.00000 111 -4.6744 1.00000 112 -4.6559 1.00000 113 -4.6408 1.00000 114 -4.6310 1.00000 115 -4.5859 1.00000 116 -4.5744 1.00000 117 -4.5412 1.00000 118 -4.4616 1.00000 119 -4.4441 1.00000 120 -4.4414 1.00000 121 -4.4100 1.00000 122 -4.4008 1.00000 123 -4.3604 1.00000 124 -4.3274 1.00000 125 -4.3217 1.00000 126 -4.2423 1.00000 127 -4.2404 1.00000 128 -4.2344 1.00000 129 -4.2307 1.00000 130 -4.2113 1.00000 131 -4.1978 1.00000 132 -4.1379 1.00000 133 -4.1324 1.00000 134 -4.1313 1.00000 135 -4.1217 1.00000 136 -4.1117 1.00000 137 -4.0775 1.00000 138 -4.0766 1.00000 139 -4.0638 1.00000 140 -4.0397 1.00000 141 -4.0352 1.00000 142 -4.0048 1.00000 143 -4.0021 1.00000 144 -3.9727 1.00000 145 -3.9500 1.00000 146 -3.9270 1.00000 147 -3.8535 1.00000 148 -3.8389 1.00000 149 -3.8297 1.00000 150 -3.8239 1.00000 151 -3.8144 1.00000 152 -3.8118 1.00000 153 -3.7924 1.00000 154 -3.7516 1.00000 155 -3.7418 1.00000 156 -3.7186 1.00000 157 -3.7016 1.00000 158 -3.6960 1.00000 159 -3.6790 1.00000 160 -3.6722 1.00000 161 -3.6363 1.00000 162 -3.6326 1.00000 163 -3.6281 1.00000 164 -3.6145 1.00000 165 -3.6105 1.00000 166 -3.5988 1.00000 167 -3.5771 1.00000 168 -3.5700 1.00000 169 -3.5656 1.00000 170 -3.5190 1.00000 171 -3.5119 1.00000 172 -3.4956 1.00000 173 -3.4804 1.00000 174 -3.4754 1.00000 175 -3.4679 1.00000 176 -3.4452 1.00000 177 -3.4396 1.00000 178 -3.4280 1.00000 179 -3.4254 1.00000 180 -3.4203 1.00000 181 -3.3669 1.00000 182 -3.3562 1.00000 183 -3.3316 1.00000 184 -3.3217 1.00000 185 -3.3143 1.00000 186 -3.3002 1.00000 187 -3.2973 1.00000 188 -3.2874 1.00000 189 -3.2794 1.00000 190 -3.2763 1.00000 191 -3.2670 1.00000 192 -3.2626 1.00000 193 -3.2507 1.00000 194 -3.2371 1.00000 195 -3.2324 1.00000 196 -3.2228 1.00000 197 -3.2046 1.00000 198 -3.1794 1.00000 199 -3.1637 1.00000 200 -3.0800 1.00000 201 -3.0615 1.00000 202 -3.0432 1.00000 203 -2.9856 1.00000 204 -2.9764 1.00000 205 -2.9672 1.00000 206 -2.9615 1.00000 207 -2.9510 1.00000 208 -2.9363 1.00000 209 -2.8658 1.00000 210 -2.8488 1.00000 211 -2.8433 1.00000 212 -2.8365 1.00000 213 -2.8294 1.00000 214 -2.7740 1.00000 215 -2.6928 1.00000 216 -2.6826 1.00000 217 -2.6785 1.00000 218 -2.6680 1.00000 219 -2.6541 1.00000 220 -2.6310 1.00000 221 -2.5217 1.00000 222 -2.5136 1.00000 223 -2.5084 1.00000 224 -2.5038 1.00000 225 -2.4975 1.00000 226 -2.4928 1.00000 227 -2.4888 1.00000 228 -2.4857 1.00000 229 -2.4826 1.00000 230 -2.4756 1.00000 231 -2.4680 1.00000 232 -2.4478 1.00000 233 -2.4153 1.00000 234 -2.4085 1.00000 235 -2.3966 1.00000 236 -2.3892 1.00000 237 -2.3089 1.00000 238 -2.3023 1.00000 239 -2.2926 1.00000 240 -2.2840 1.00000 241 -2.2492 1.00000 242 -2.2247 1.00000 243 -2.2192 1.00000 244 -2.1619 1.00000 245 -2.1140 1.00000 246 -2.0953 1.00000 247 -2.0919 1.00000 248 -2.0513 1.00000 249 -2.0380 1.00000 250 -2.0191 1.00000 251 -2.0129 1.00000 252 -1.9223 1.00000 253 -1.9138 1.00000 254 -1.9059 1.00000 255 -1.8953 1.00000 256 -1.8388 1.00000 257 -1.8320 1.00000 258 -1.7622 1.00000 259 -1.7156 1.00000 260 -1.7107 1.00000 261 -1.7036 1.00000 262 -1.6943 1.00000 263 -1.6828 1.00000 264 -1.6742 1.00000 265 -1.6576 1.00000 266 -1.6389 1.00000 267 -1.5607 1.00000 268 -1.5386 1.00000 269 -1.5246 1.00000 270 -1.5194 1.00000 271 -1.5178 1.00000 272 -1.5046 1.00000 273 -1.4756 1.00000 274 -1.4551 1.00000 275 -1.4430 1.00000 276 -1.4306 1.00000 277 -1.4228 1.00000 278 -1.4173 1.00000 279 -1.4129 1.00000 280 -1.4029 1.00000 281 -1.3873 1.00000 282 -1.3775 1.00000 283 -1.3535 1.00000 284 -1.3447 1.00000 285 -1.3239 1.00000 286 -1.3005 1.00000 287 -1.2975 1.00000 288 -1.2557 1.00000 289 -1.2420 1.00000 290 -1.2308 1.00000 291 -1.2257 1.00000 292 -1.1718 1.00000 293 -1.1658 1.00000 294 -1.1600 1.00000 295 -1.1562 1.00000 296 -1.1304 1.00000 297 -1.0977 1.00000 298 -1.0013 1.00000 299 -0.9861 1.00000 300 -0.9619 1.00000 301 -0.9520 1.00000 302 -0.9398 1.00000 303 -0.9328 1.00000 304 -0.9144 1.00000 305 -0.8875 1.00000 306 -0.8662 1.00000 307 -0.8284 1.00000 308 -0.8251 1.00000 309 -0.8027 1.00000 310 -0.7601 1.00000 311 -0.7506 1.00000 312 -0.7485 1.00000 313 -0.7256 1.00000 314 -0.6986 1.00000 315 -0.6793 1.00000 316 -0.6768 1.00000 317 -0.6345 1.00000 318 -0.6283 1.00000 319 -0.6206 1.00000 320 -0.6147 1.00000 321 -0.5681 1.00000 322 -0.5639 1.00000 323 -0.5312 1.00000 324 -0.5204 1.00000 325 -0.5018 1.00000 326 -0.4968 1.00000 327 -0.4936 1.00000 328 -0.4889 1.00000 329 -0.4801 1.00001 330 -0.4522 1.00027 331 -0.4479 1.00041 332 -0.4425 1.00069 333 -0.4400 1.00088 334 -0.4206 1.00439 335 -0.4175 1.00550 336 -0.3684 1.03386 337 -0.3324 0.81618 338 -0.3091 0.45174 339 -0.2999 0.30287 340 -0.2876 0.13715 341 -0.2479 -0.03499 342 -0.2433 -0.03268 343 -0.2376 -0.02825 344 -0.2360 -0.02675 345 -0.2263 -0.01800 346 -0.2227 -0.01500 347 -0.2065 -0.00553 348 -0.2056 -0.00518 349 -0.0798 -0.00000 350 -0.0564 -0.00000 351 -0.0457 -0.00000 352 -0.0069 -0.00000 353 0.0022 -0.00000 354 0.0172 -0.00000 355 0.0232 -0.00000 356 0.0314 -0.00000 357 0.2289 -0.00000 358 0.3361 -0.00000 359 0.3535 -0.00000 360 0.3566 -0.00000 361 0.4668 -0.00000 362 0.5142 -0.00000 363 0.5244 -0.00000 364 0.5335 -0.00000 365 0.6376 -0.00000 366 1.1760 0.00000 367 1.2833 0.00000 368 1.2912 0.00000 369 1.3652 0.00000 370 1.4786 0.00000 371 1.5723 0.00000 372 1.6217 0.00000 373 1.6589 0.00000 374 1.6611 0.00000 375 1.7589 0.00000 376 1.8689 0.00000 377 1.9787 0.00000 378 1.9915 0.00000 379 2.1572 0.00000 380 2.1693 0.00000 381 2.5236 0.00000 382 2.6529 0.00000 383 2.6738 0.00000 384 2.6936 0.00000 385 2.7353 0.00000 386 2.8814 0.00000 387 2.9967 0.00000 388 3.2034 0.00000 389 3.2050 0.00000 390 3.2459 0.00000 391 3.2686 0.00000 392 3.6741 0.00000 393 3.7155 0.00000 394 3.8020 0.00000 395 3.8654 0.00000 396 3.9389 0.00000 397 3.9836 0.00000 398 4.0114 0.00000 399 4.1253 0.00000 400 4.1466 0.00000 401 4.5959 0.00000 402 4.9175 0.00000 403 4.9377 0.00000 404 4.9646 0.00000 405 5.1078 0.00000 406 5.1567 0.00000 407 5.2423 0.00000 408 5.2647 0.00000 409 5.3254 0.00000 410 5.3528 0.00000 411 5.3822 0.00000 412 5.4457 0.00000 413 5.6082 0.00000 414 5.6469 0.00000 415 5.6848 0.00000 416 5.7652 0.00000 417 5.8207 0.00000 418 5.8364 0.00000 419 5.8602 0.00000 420 5.8726 0.00000 421 5.8776 0.00000 422 5.8884 0.00000 423 5.9310 0.00000 424 5.9613 0.00000 425 6.0079 0.00000 426 6.0561 0.00000 427 6.2251 0.00000 428 6.2797 0.00000 429 6.4012 0.00000 430 6.4368 0.00000 431 6.5103 0.00000 432 6.5404 0.00000 433 6.6005 0.00000 434 6.6294 0.00000 435 6.6492 0.00000 436 6.6757 0.00000 437 6.6867 0.00000 438 6.7158 0.00000 439 6.7719 0.00000 440 6.8082 0.00000 441 6.8335 0.00000 442 6.8994 0.00000 443 6.9297 0.00000 444 7.0270 0.00000 445 7.0746 0.00000 446 7.1337 0.00000 447 7.2481 0.00000 448 7.3826 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3855 1.00000 2 -22.6657 1.00000 3 -21.6606 1.00000 4 -20.6624 1.00000 5 -10.3477 1.00000 6 -10.1646 1.00000 7 -9.6952 1.00000 8 -9.6614 1.00000 9 -9.0153 1.00000 10 -8.4076 1.00000 11 -8.4035 1.00000 12 -8.3499 1.00000 13 -7.8398 1.00000 14 -7.7030 1.00000 15 -7.5160 1.00000 16 -7.5129 1.00000 17 -7.3870 1.00000 18 -7.2272 1.00000 19 -7.2116 1.00000 20 -7.1804 1.00000 21 -7.1786 1.00000 22 -7.1749 1.00000 23 -7.0217 1.00000 24 -6.9965 1.00000 25 -6.9538 1.00000 26 -6.9290 1.00000 27 -6.8386 1.00000 28 -6.8339 1.00000 29 -6.7980 1.00000 30 -6.7728 1.00000 31 -6.7658 1.00000 32 -6.6779 1.00000 33 -6.6684 1.00000 34 -6.6326 1.00000 35 -6.5570 1.00000 36 -6.5520 1.00000 37 -6.5422 1.00000 38 -6.4497 1.00000 39 -6.4364 1.00000 40 -6.4335 1.00000 41 -6.4150 1.00000 42 -6.4080 1.00000 43 -6.3252 1.00000 44 -6.3082 1.00000 45 -6.2920 1.00000 46 -6.2699 1.00000 47 -6.2492 1.00000 48 -6.1939 1.00000 49 -6.1879 1.00000 50 -6.1291 1.00000 51 -6.1259 1.00000 52 -6.1074 1.00000 53 -6.1004 1.00000 54 -6.0889 1.00000 55 -6.0882 1.00000 56 -6.0789 1.00000 57 -6.0565 1.00000 58 -6.0526 1.00000 59 -6.0343 1.00000 60 -6.0298 1.00000 61 -6.0256 1.00000 62 -6.0219 1.00000 63 -6.0179 1.00000 64 -6.0135 1.00000 65 -5.9536 1.00000 66 -5.9444 1.00000 67 -5.8992 1.00000 68 -5.8649 1.00000 69 -5.8457 1.00000 70 -5.8050 1.00000 71 -5.7686 1.00000 72 -5.7439 1.00000 73 -5.6976 1.00000 74 -5.6903 1.00000 75 -5.6872 1.00000 76 -5.6489 1.00000 77 -5.6072 1.00000 78 -5.5989 1.00000 79 -5.4936 1.00000 80 -5.4898 1.00000 81 -5.3835 1.00000 82 -5.3797 1.00000 83 -5.3262 1.00000 84 -5.3220 1.00000 85 -5.2893 1.00000 86 -5.2729 1.00000 87 -5.2679 1.00000 88 -5.1690 1.00000 89 -5.1629 1.00000 90 -5.1506 1.00000 91 -5.1443 1.00000 92 -5.1003 1.00000 93 -5.0891 1.00000 94 -5.0774 1.00000 95 -5.0753 1.00000 96 -5.0610 1.00000 97 -4.9813 1.00000 98 -4.9744 1.00000 99 -4.9394 1.00000 100 -4.9145 1.00000 101 -4.9056 1.00000 102 -4.8718 1.00000 103 -4.8514 1.00000 104 -4.8287 1.00000 105 -4.8261 1.00000 106 -4.8137 1.00000 107 -4.8019 1.00000 108 -4.7478 1.00000 109 -4.7009 1.00000 110 -4.6978 1.00000 111 -4.6747 1.00000 112 -4.6652 1.00000 113 -4.6457 1.00000 114 -4.6282 1.00000 115 -4.5873 1.00000 116 -4.5754 1.00000 117 -4.5435 1.00000 118 -4.4544 1.00000 119 -4.4434 1.00000 120 -4.4413 1.00000 121 -4.4152 1.00000 122 -4.4012 1.00000 123 -4.3759 1.00000 124 -4.3253 1.00000 125 -4.3090 1.00000 126 -4.2433 1.00000 127 -4.2404 1.00000 128 -4.2326 1.00000 129 -4.2197 1.00000 130 -4.2116 1.00000 131 -4.1995 1.00000 132 -4.1396 1.00000 133 -4.1320 1.00000 134 -4.1281 1.00000 135 -4.1265 1.00000 136 -4.1083 1.00000 137 -4.0791 1.00000 138 -4.0724 1.00000 139 -4.0628 1.00000 140 -4.0466 1.00000 141 -4.0283 1.00000 142 -4.0072 1.00000 143 -3.9991 1.00000 144 -3.9640 1.00000 145 -3.9458 1.00000 146 -3.9375 1.00000 147 -3.8510 1.00000 148 -3.8398 1.00000 149 -3.8277 1.00000 150 -3.8243 1.00000 151 -3.8145 1.00000 152 -3.8125 1.00000 153 -3.7901 1.00000 154 -3.7497 1.00000 155 -3.7420 1.00000 156 -3.7193 1.00000 157 -3.7025 1.00000 158 -3.6976 1.00000 159 -3.6794 1.00000 160 -3.6719 1.00000 161 -3.6397 1.00000 162 -3.6338 1.00000 163 -3.6300 1.00000 164 -3.6170 1.00000 165 -3.6104 1.00000 166 -3.6004 1.00000 167 -3.5815 1.00000 168 -3.5747 1.00000 169 -3.5701 1.00000 170 -3.5193 1.00000 171 -3.5130 1.00000 172 -3.4914 1.00000 173 -3.4841 1.00000 174 -3.4764 1.00000 175 -3.4717 1.00000 176 -3.4474 1.00000 177 -3.4461 1.00000 178 -3.4306 1.00000 179 -3.4270 1.00000 180 -3.4215 1.00000 181 -3.3655 1.00000 182 -3.3537 1.00000 183 -3.3323 1.00000 184 -3.3197 1.00000 185 -3.3143 1.00000 186 -3.2991 1.00000 187 -3.2962 1.00000 188 -3.2878 1.00000 189 -3.2795 1.00000 190 -3.2767 1.00000 191 -3.2634 1.00000 192 -3.2555 1.00000 193 -3.2468 1.00000 194 -3.2372 1.00000 195 -3.2327 1.00000 196 -3.2224 1.00000 197 -3.2098 1.00000 198 -3.1773 1.00000 199 -3.1631 1.00000 200 -3.0744 1.00000 201 -3.0593 1.00000 202 -3.0529 1.00000 203 -2.9870 1.00000 204 -2.9740 1.00000 205 -2.9701 1.00000 206 -2.9610 1.00000 207 -2.9543 1.00000 208 -2.9276 1.00000 209 -2.8653 1.00000 210 -2.8488 1.00000 211 -2.8411 1.00000 212 -2.8355 1.00000 213 -2.8271 1.00000 214 -2.7723 1.00000 215 -2.6924 1.00000 216 -2.6835 1.00000 217 -2.6792 1.00000 218 -2.6706 1.00000 219 -2.6613 1.00000 220 -2.6291 1.00000 221 -2.5231 1.00000 222 -2.5139 1.00000 223 -2.5104 1.00000 224 -2.5040 1.00000 225 -2.4965 1.00000 226 -2.4921 1.00000 227 -2.4895 1.00000 228 -2.4872 1.00000 229 -2.4850 1.00000 230 -2.4823 1.00000 231 -2.4603 1.00000 232 -2.4493 1.00000 233 -2.4183 1.00000 234 -2.4058 1.00000 235 -2.3968 1.00000 236 -2.3871 1.00000 237 -2.3042 1.00000 238 -2.2992 1.00000 239 -2.2949 1.00000 240 -2.2933 1.00000 241 -2.2440 1.00000 242 -2.2238 1.00000 243 -2.2095 1.00000 244 -2.1571 1.00000 245 -2.1151 1.00000 246 -2.0990 1.00000 247 -2.0941 1.00000 248 -2.0474 1.00000 249 -2.0387 1.00000 250 -2.0167 1.00000 251 -2.0132 1.00000 252 -1.9193 1.00000 253 -1.9152 1.00000 254 -1.9115 1.00000 255 -1.8951 1.00000 256 -1.8360 1.00000 257 -1.8322 1.00000 258 -1.7605 1.00000 259 -1.7222 1.00000 260 -1.7101 1.00000 261 -1.6998 1.00000 262 -1.6971 1.00000 263 -1.6818 1.00000 264 -1.6743 1.00000 265 -1.6536 1.00000 266 -1.6396 1.00000 267 -1.5624 1.00000 268 -1.5406 1.00000 269 -1.5260 1.00000 270 -1.5207 1.00000 271 -1.5134 1.00000 272 -1.5077 1.00000 273 -1.4709 1.00000 274 -1.4538 1.00000 275 -1.4411 1.00000 276 -1.4334 1.00000 277 -1.4249 1.00000 278 -1.4195 1.00000 279 -1.4128 1.00000 280 -1.4024 1.00000 281 -1.3854 1.00000 282 -1.3817 1.00000 283 -1.3512 1.00000 284 -1.3478 1.00000 285 -1.3258 1.00000 286 -1.3016 1.00000 287 -1.2953 1.00000 288 -1.2555 1.00000 289 -1.2389 1.00000 290 -1.2315 1.00000 291 -1.2240 1.00000 292 -1.1690 1.00000 293 -1.1659 1.00000 294 -1.1600 1.00000 295 -1.1568 1.00000 296 -1.1309 1.00000 297 -1.0995 1.00000 298 -1.0000 1.00000 299 -0.9869 1.00000 300 -0.9594 1.00000 301 -0.9526 1.00000 302 -0.9383 1.00000 303 -0.9342 1.00000 304 -0.9154 1.00000 305 -0.8893 1.00000 306 -0.8638 1.00000 307 -0.8328 1.00000 308 -0.8266 1.00000 309 -0.8019 1.00000 310 -0.7615 1.00000 311 -0.7497 1.00000 312 -0.7482 1.00000 313 -0.7247 1.00000 314 -0.6992 1.00000 315 -0.6802 1.00000 316 -0.6747 1.00000 317 -0.6333 1.00000 318 -0.6286 1.00000 319 -0.6204 1.00000 320 -0.6172 1.00000 321 -0.5687 1.00000 322 -0.5632 1.00000 323 -0.5305 1.00000 324 -0.5240 1.00000 325 -0.5014 1.00000 326 -0.4974 1.00000 327 -0.4924 1.00000 328 -0.4900 1.00000 329 -0.4803 1.00001 330 -0.4503 1.00032 331 -0.4471 1.00045 332 -0.4439 1.00061 333 -0.4398 1.00090 334 -0.4195 1.00475 335 -0.4142 1.00690 336 -0.3674 1.03302 337 -0.3299 0.78346 338 -0.3069 0.41423 339 -0.2982 0.27618 340 -0.2856 0.11477 341 -0.2470 -0.03469 342 -0.2425 -0.03217 343 -0.2368 -0.02748 344 -0.2340 -0.02496 345 -0.2271 -0.01868 346 -0.2216 -0.01417 347 -0.2074 -0.00589 348 -0.2046 -0.00484 349 -0.0795 -0.00000 350 -0.0564 -0.00000 351 -0.0461 -0.00000 352 -0.0094 -0.00000 353 -0.0001 -0.00000 354 0.0156 -0.00000 355 0.0227 -0.00000 356 0.0309 -0.00000 357 0.2322 -0.00000 358 0.3369 -0.00000 359 0.3528 -0.00000 360 0.3570 -0.00000 361 0.4648 -0.00000 362 0.5151 -0.00000 363 0.5233 -0.00000 364 0.5364 -0.00000 365 0.6388 -0.00000 366 1.1730 0.00000 367 1.2834 0.00000 368 1.2914 0.00000 369 1.3707 0.00000 370 1.4742 0.00000 371 1.5700 0.00000 372 1.6178 0.00000 373 1.6590 0.00000 374 1.6608 0.00000 375 1.7559 0.00000 376 1.8761 0.00000 377 1.9793 0.00000 378 1.9878 0.00000 379 2.1591 0.00000 380 2.1653 0.00000 381 2.5220 0.00000 382 2.6536 0.00000 383 2.6744 0.00000 384 2.6849 0.00000 385 2.7440 0.00000 386 2.8879 0.00000 387 2.9778 0.00000 388 3.2040 0.00000 389 3.2053 0.00000 390 3.2437 0.00000 391 3.2712 0.00000 392 3.6688 0.00000 393 3.7132 0.00000 394 3.8292 0.00000 395 3.8637 0.00000 396 3.9251 0.00000 397 3.9823 0.00000 398 4.0269 0.00000 399 4.1281 0.00000 400 4.1423 0.00000 401 4.5575 0.00000 402 4.9324 0.00000 403 4.9375 0.00000 404 5.0037 0.00000 405 5.1199 0.00000 406 5.1419 0.00000 407 5.1632 0.00000 408 5.2902 0.00000 409 5.3360 0.00000 410 5.3481 0.00000 411 5.4214 0.00000 412 5.4590 0.00000 413 5.6125 0.00000 414 5.6394 0.00000 415 5.6986 0.00000 416 5.7469 0.00000 417 5.8199 0.00000 418 5.8518 0.00000 419 5.8672 0.00000 420 5.8705 0.00000 421 5.8807 0.00000 422 5.8946 0.00000 423 5.9360 0.00000 424 5.9790 0.00000 425 6.0171 0.00000 426 6.0427 0.00000 427 6.2183 0.00000 428 6.3248 0.00000 429 6.3607 0.00000 430 6.4158 0.00000 431 6.4751 0.00000 432 6.4997 0.00000 433 6.5673 0.00000 434 6.6473 0.00000 435 6.6602 0.00000 436 6.6663 0.00000 437 6.6954 0.00000 438 6.7235 0.00000 439 6.7665 0.00000 440 6.7970 0.00000 441 6.8429 0.00000 442 6.8783 0.00000 443 6.9762 0.00000 444 7.0614 0.00000 445 7.0912 0.00000 446 7.1454 0.00000 447 7.2747 0.00000 448 7.3252 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3854 1.00000 2 -22.6657 1.00000 3 -21.6606 1.00000 4 -20.6624 1.00000 5 -10.3478 1.00000 6 -10.1647 1.00000 7 -9.6954 1.00000 8 -9.6614 1.00000 9 -9.0159 1.00000 10 -8.4057 1.00000 11 -8.4035 1.00000 12 -8.3504 1.00000 13 -7.8423 1.00000 14 -7.6998 1.00000 15 -7.5156 1.00000 16 -7.5120 1.00000 17 -7.3883 1.00000 18 -7.2268 1.00000 19 -7.2109 1.00000 20 -7.1809 1.00000 21 -7.1779 1.00000 22 -7.1776 1.00000 23 -7.0317 1.00000 24 -6.9936 1.00000 25 -6.9517 1.00000 26 -6.9293 1.00000 27 -6.8370 1.00000 28 -6.8355 1.00000 29 -6.7982 1.00000 30 -6.7712 1.00000 31 -6.7630 1.00000 32 -6.6786 1.00000 33 -6.6702 1.00000 34 -6.6316 1.00000 35 -6.5543 1.00000 36 -6.5534 1.00000 37 -6.5405 1.00000 38 -6.4452 1.00000 39 -6.4390 1.00000 40 -6.4348 1.00000 41 -6.4160 1.00000 42 -6.4123 1.00000 43 -6.3223 1.00000 44 -6.3098 1.00000 45 -6.2915 1.00000 46 -6.2715 1.00000 47 -6.2502 1.00000 48 -6.1928 1.00000 49 -6.1893 1.00000 50 -6.1243 1.00000 51 -6.1198 1.00000 52 -6.1080 1.00000 53 -6.0981 1.00000 54 -6.0891 1.00000 55 -6.0877 1.00000 56 -6.0782 1.00000 57 -6.0557 1.00000 58 -6.0480 1.00000 59 -6.0345 1.00000 60 -6.0328 1.00000 61 -6.0275 1.00000 62 -6.0217 1.00000 63 -6.0192 1.00000 64 -6.0169 1.00000 65 -5.9506 1.00000 66 -5.9471 1.00000 67 -5.8940 1.00000 68 -5.8638 1.00000 69 -5.8471 1.00000 70 -5.8084 1.00000 71 -5.7694 1.00000 72 -5.7415 1.00000 73 -5.6957 1.00000 74 -5.6909 1.00000 75 -5.6872 1.00000 76 -5.6475 1.00000 77 -5.6088 1.00000 78 -5.6007 1.00000 79 -5.4901 1.00000 80 -5.4880 1.00000 81 -5.3833 1.00000 82 -5.3782 1.00000 83 -5.3388 1.00000 84 -5.3258 1.00000 85 -5.2915 1.00000 86 -5.2736 1.00000 87 -5.2594 1.00000 88 -5.1767 1.00000 89 -5.1624 1.00000 90 -5.1532 1.00000 91 -5.1489 1.00000 92 -5.1043 1.00000 93 -5.0918 1.00000 94 -5.0821 1.00000 95 -5.0738 1.00000 96 -5.0383 1.00000 97 -4.9968 1.00000 98 -4.9786 1.00000 99 -4.9419 1.00000 100 -4.9161 1.00000 101 -4.8710 1.00000 102 -4.8640 1.00000 103 -4.8534 1.00000 104 -4.8280 1.00000 105 -4.8226 1.00000 106 -4.8101 1.00000 107 -4.8026 1.00000 108 -4.7691 1.00000 109 -4.7039 1.00000 110 -4.6952 1.00000 111 -4.6760 1.00000 112 -4.6742 1.00000 113 -4.6457 1.00000 114 -4.6265 1.00000 115 -4.5873 1.00000 116 -4.5721 1.00000 117 -4.5362 1.00000 118 -4.4634 1.00000 119 -4.4466 1.00000 120 -4.4437 1.00000 121 -4.4096 1.00000 122 -4.3979 1.00000 123 -4.3829 1.00000 124 -4.3203 1.00000 125 -4.2994 1.00000 126 -4.2441 1.00000 127 -4.2376 1.00000 128 -4.2302 1.00000 129 -4.2225 1.00000 130 -4.2124 1.00000 131 -4.1957 1.00000 132 -4.1334 1.00000 133 -4.1318 1.00000 134 -4.1237 1.00000 135 -4.1199 1.00000 136 -4.1146 1.00000 137 -4.0758 1.00000 138 -4.0698 1.00000 139 -4.0615 1.00000 140 -4.0496 1.00000 141 -4.0342 1.00000 142 -4.0119 1.00000 143 -4.0055 1.00000 144 -3.9724 1.00000 145 -3.9542 1.00000 146 -3.9343 1.00000 147 -3.8508 1.00000 148 -3.8358 1.00000 149 -3.8291 1.00000 150 -3.8219 1.00000 151 -3.8137 1.00000 152 -3.8113 1.00000 153 -3.7903 1.00000 154 -3.7411 1.00000 155 -3.7405 1.00000 156 -3.7199 1.00000 157 -3.7069 1.00000 158 -3.7022 1.00000 159 -3.6786 1.00000 160 -3.6697 1.00000 161 -3.6443 1.00000 162 -3.6362 1.00000 163 -3.6317 1.00000 164 -3.6205 1.00000 165 -3.6128 1.00000 166 -3.6041 1.00000 167 -3.5897 1.00000 168 -3.5796 1.00000 169 -3.5697 1.00000 170 -3.5237 1.00000 171 -3.5174 1.00000 172 -3.4953 1.00000 173 -3.4853 1.00000 174 -3.4761 1.00000 175 -3.4700 1.00000 176 -3.4530 1.00000 177 -3.4479 1.00000 178 -3.4327 1.00000 179 -3.4292 1.00000 180 -3.4216 1.00000 181 -3.3657 1.00000 182 -3.3572 1.00000 183 -3.3335 1.00000 184 -3.3155 1.00000 185 -3.3122 1.00000 186 -3.2985 1.00000 187 -3.2944 1.00000 188 -3.2818 1.00000 189 -3.2756 1.00000 190 -3.2721 1.00000 191 -3.2641 1.00000 192 -3.2502 1.00000 193 -3.2389 1.00000 194 -3.2333 1.00000 195 -3.2264 1.00000 196 -3.2218 1.00000 197 -3.2085 1.00000 198 -3.1844 1.00000 199 -3.1627 1.00000 200 -3.0662 1.00000 201 -3.0626 1.00000 202 -3.0480 1.00000 203 -2.9858 1.00000 204 -2.9772 1.00000 205 -2.9710 1.00000 206 -2.9578 1.00000 207 -2.9508 1.00000 208 -2.9371 1.00000 209 -2.8674 1.00000 210 -2.8500 1.00000 211 -2.8469 1.00000 212 -2.8387 1.00000 213 -2.8230 1.00000 214 -2.7744 1.00000 215 -2.6895 1.00000 216 -2.6857 1.00000 217 -2.6791 1.00000 218 -2.6724 1.00000 219 -2.6667 1.00000 220 -2.6178 1.00000 221 -2.5297 1.00000 222 -2.5150 1.00000 223 -2.5047 1.00000 224 -2.5034 1.00000 225 -2.4960 1.00000 226 -2.4920 1.00000 227 -2.4888 1.00000 228 -2.4866 1.00000 229 -2.4833 1.00000 230 -2.4811 1.00000 231 -2.4571 1.00000 232 -2.4497 1.00000 233 -2.4142 1.00000 234 -2.4046 1.00000 235 -2.3954 1.00000 236 -2.3852 1.00000 237 -2.3085 1.00000 238 -2.3020 1.00000 239 -2.2950 1.00000 240 -2.2912 1.00000 241 -2.2447 1.00000 242 -2.2190 1.00000 243 -2.2111 1.00000 244 -2.1583 1.00000 245 -2.1169 1.00000 246 -2.0992 1.00000 247 -2.0912 1.00000 248 -2.0392 1.00000 249 -2.0366 1.00000 250 -2.0239 1.00000 251 -2.0120 1.00000 252 -1.9207 1.00000 253 -1.9168 1.00000 254 -1.9074 1.00000 255 -1.8958 1.00000 256 -1.8354 1.00000 257 -1.8298 1.00000 258 -1.7542 1.00000 259 -1.7239 1.00000 260 -1.7148 1.00000 261 -1.7072 1.00000 262 -1.6928 1.00000 263 -1.6856 1.00000 264 -1.6728 1.00000 265 -1.6613 1.00000 266 -1.6397 1.00000 267 -1.5597 1.00000 268 -1.5350 1.00000 269 -1.5309 1.00000 270 -1.5176 1.00000 271 -1.5132 1.00000 272 -1.5118 1.00000 273 -1.4762 1.00000 274 -1.4496 1.00000 275 -1.4456 1.00000 276 -1.4303 1.00000 277 -1.4216 1.00000 278 -1.4151 1.00000 279 -1.4123 1.00000 280 -1.4007 1.00000 281 -1.3868 1.00000 282 -1.3823 1.00000 283 -1.3533 1.00000 284 -1.3429 1.00000 285 -1.3198 1.00000 286 -1.3018 1.00000 287 -1.2986 1.00000 288 -1.2616 1.00000 289 -1.2421 1.00000 290 -1.2299 1.00000 291 -1.2276 1.00000 292 -1.1664 1.00000 293 -1.1645 1.00000 294 -1.1596 1.00000 295 -1.1549 1.00000 296 -1.1306 1.00000 297 -1.0997 1.00000 298 -0.9990 1.00000 299 -0.9874 1.00000 300 -0.9690 1.00000 301 -0.9512 1.00000 302 -0.9377 1.00000 303 -0.9343 1.00000 304 -0.9063 1.00000 305 -0.8884 1.00000 306 -0.8669 1.00000 307 -0.8337 1.00000 308 -0.8237 1.00000 309 -0.8018 1.00000 310 -0.7609 1.00000 311 -0.7489 1.00000 312 -0.7480 1.00000 313 -0.7257 1.00000 314 -0.7000 1.00000 315 -0.6803 1.00000 316 -0.6776 1.00000 317 -0.6308 1.00000 318 -0.6273 1.00000 319 -0.6234 1.00000 320 -0.6188 1.00000 321 -0.5689 1.00000 322 -0.5638 1.00000 323 -0.5317 1.00000 324 -0.5225 1.00000 325 -0.5063 1.00000 326 -0.4987 1.00000 327 -0.4941 1.00000 328 -0.4895 1.00000 329 -0.4783 1.00001 330 -0.4500 1.00033 331 -0.4454 1.00053 332 -0.4418 1.00074 333 -0.4399 1.00089 334 -0.4185 1.00513 335 -0.4142 1.00690 336 -0.3694 1.03447 337 -0.3260 0.72750 338 -0.3045 0.37570 339 -0.2931 0.20512 340 -0.2879 0.13978 341 -0.2453 -0.03388 342 -0.2383 -0.02884 343 -0.2349 -0.02581 344 -0.2321 -0.02318 345 -0.2246 -0.01653 346 -0.2180 -0.01156 347 -0.2072 -0.00582 348 -0.2039 -0.00460 349 -0.0759 -0.00000 350 -0.0564 -0.00000 351 -0.0395 -0.00000 352 -0.0167 -0.00000 353 -0.0031 -0.00000 354 0.0110 -0.00000 355 0.0224 -0.00000 356 0.0256 -0.00000 357 0.2306 -0.00000 358 0.3420 -0.00000 359 0.3537 -0.00000 360 0.3567 -0.00000 361 0.4603 -0.00000 362 0.5099 -0.00000 363 0.5239 -0.00000 364 0.5347 -0.00000 365 0.6378 -0.00000 366 1.1749 0.00000 367 1.2880 0.00000 368 1.2912 0.00000 369 1.3613 0.00000 370 1.4711 0.00000 371 1.5668 0.00000 372 1.6262 0.00000 373 1.6581 0.00000 374 1.6605 0.00000 375 1.7544 0.00000 376 1.8815 0.00000 377 1.9779 0.00000 378 1.9836 0.00000 379 2.1575 0.00000 380 2.1641 0.00000 381 2.5187 0.00000 382 2.6574 0.00000 383 2.6679 0.00000 384 2.7103 0.00000 385 2.7240 0.00000 386 2.8617 0.00000 387 3.0057 0.00000 388 3.2044 0.00000 389 3.2070 0.00000 390 3.2395 0.00000 391 3.2709 0.00000 392 3.6682 0.00000 393 3.7286 0.00000 394 3.8010 0.00000 395 3.8503 0.00000 396 3.9467 0.00000 397 3.9812 0.00000 398 4.0100 0.00000 399 4.1220 0.00000 400 4.1563 0.00000 401 4.5809 0.00000 402 4.9236 0.00000 403 4.9401 0.00000 404 4.9962 0.00000 405 5.1163 0.00000 406 5.1614 0.00000 407 5.1987 0.00000 408 5.2844 0.00000 409 5.3300 0.00000 410 5.3636 0.00000 411 5.3859 0.00000 412 5.4555 0.00000 413 5.6120 0.00000 414 5.6479 0.00000 415 5.6843 0.00000 416 5.7312 0.00000 417 5.8062 0.00000 418 5.8445 0.00000 419 5.8653 0.00000 420 5.8731 0.00000 421 5.8798 0.00000 422 5.8951 0.00000 423 5.9183 0.00000 424 5.9662 0.00000 425 6.0054 0.00000 426 6.0432 0.00000 427 6.1922 0.00000 428 6.3198 0.00000 429 6.3801 0.00000 430 6.4132 0.00000 431 6.4884 0.00000 432 6.5644 0.00000 433 6.5844 0.00000 434 6.6171 0.00000 435 6.6518 0.00000 436 6.6687 0.00000 437 6.6858 0.00000 438 6.7221 0.00000 439 6.7835 0.00000 440 6.8081 0.00000 441 6.8209 0.00000 442 6.9052 0.00000 443 6.9468 0.00000 444 7.0363 0.00000 445 7.0805 0.00000 446 7.1501 0.00000 447 7.2368 0.00000 448 7.3385 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3855 1.00000 2 -22.6657 1.00000 3 -21.6607 1.00000 4 -20.6625 1.00000 5 -10.3477 1.00000 6 -10.1648 1.00000 7 -9.6625 1.00000 8 -9.2354 1.00000 9 -9.2325 1.00000 10 -9.2222 1.00000 11 -7.9532 1.00000 12 -7.9016 1.00000 13 -7.8965 1.00000 14 -7.7896 1.00000 15 -7.5398 1.00000 16 -7.5309 1.00000 17 -7.5244 1.00000 18 -7.1149 1.00000 19 -7.0627 1.00000 20 -7.0587 1.00000 21 -7.0547 1.00000 22 -7.0487 1.00000 23 -7.0410 1.00000 24 -6.9678 1.00000 25 -6.7789 1.00000 26 -6.7770 1.00000 27 -6.7691 1.00000 28 -6.7577 1.00000 29 -6.7502 1.00000 30 -6.7329 1.00000 31 -6.6990 1.00000 32 -6.6941 1.00000 33 -6.6924 1.00000 34 -6.6890 1.00000 35 -6.6876 1.00000 36 -6.6806 1.00000 37 -6.5631 1.00000 38 -6.5588 1.00000 39 -6.5526 1.00000 40 -6.5466 1.00000 41 -6.5394 1.00000 42 -6.5378 1.00000 43 -6.4965 1.00000 44 -6.4930 1.00000 45 -6.4845 1.00000 46 -6.2923 1.00000 47 -6.2533 1.00000 48 -6.2482 1.00000 49 -6.2459 1.00000 50 -6.2393 1.00000 51 -6.2361 1.00000 52 -6.2316 1.00000 53 -6.1266 1.00000 54 -6.1184 1.00000 55 -6.1124 1.00000 56 -6.0996 1.00000 57 -6.0642 1.00000 58 -6.0621 1.00000 59 -6.0597 1.00000 60 -6.0583 1.00000 61 -6.0568 1.00000 62 -6.0457 1.00000 63 -5.8712 1.00000 64 -5.7797 1.00000 65 -5.7651 1.00000 66 -5.7580 1.00000 67 -5.7533 1.00000 68 -5.7505 1.00000 69 -5.7494 1.00000 70 -5.7445 1.00000 71 -5.7419 1.00000 72 -5.7162 1.00000 73 -5.7035 1.00000 74 -5.6993 1.00000 75 -5.6704 1.00000 76 -5.6283 1.00000 77 -5.6260 1.00000 78 -5.6218 1.00000 79 -5.5926 1.00000 80 -5.5898 1.00000 81 -5.5830 1.00000 82 -5.4945 1.00000 83 -5.4915 1.00000 84 -5.4726 1.00000 85 -5.2834 1.00000 86 -5.2706 1.00000 87 -5.2642 1.00000 88 -5.1929 1.00000 89 -5.1491 1.00000 90 -5.1469 1.00000 91 -5.1425 1.00000 92 -5.1401 1.00000 93 -5.1386 1.00000 94 -5.1348 1.00000 95 -5.1274 1.00000 96 -5.1192 1.00000 97 -5.1117 1.00000 98 -5.0750 1.00000 99 -4.9908 1.00000 100 -4.9827 1.00000 101 -4.9804 1.00000 102 -4.8991 1.00000 103 -4.8796 1.00000 104 -4.7981 1.00000 105 -4.7923 1.00000 106 -4.7886 1.00000 107 -4.7735 1.00000 108 -4.7652 1.00000 109 -4.7581 1.00000 110 -4.7225 1.00000 111 -4.6266 1.00000 112 -4.6241 1.00000 113 -4.6074 1.00000 114 -4.5101 1.00000 115 -4.5040 1.00000 116 -4.4855 1.00000 117 -4.4345 1.00000 118 -4.4084 1.00000 119 -4.4055 1.00000 120 -4.4028 1.00000 121 -4.3998 1.00000 122 -4.3967 1.00000 123 -4.3936 1.00000 124 -4.3905 1.00000 125 -4.3888 1.00000 126 -4.3835 1.00000 127 -4.3818 1.00000 128 -4.3795 1.00000 129 -4.3265 1.00000 130 -4.1237 1.00000 131 -4.0978 1.00000 132 -4.0929 1.00000 133 -4.0783 1.00000 134 -4.0768 1.00000 135 -4.0704 1.00000 136 -4.0630 1.00000 137 -4.0596 1.00000 138 -4.0427 1.00000 139 -4.0295 1.00000 140 -4.0035 1.00000 141 -3.9283 1.00000 142 -3.9242 1.00000 143 -3.9151 1.00000 144 -3.9122 1.00000 145 -3.9054 1.00000 146 -3.9033 1.00000 147 -3.8359 1.00000 148 -3.8311 1.00000 149 -3.8300 1.00000 150 -3.8260 1.00000 151 -3.8250 1.00000 152 -3.8233 1.00000 153 -3.8131 1.00000 154 -3.8003 1.00000 155 -3.7953 1.00000 156 -3.7621 1.00000 157 -3.7521 1.00000 158 -3.7467 1.00000 159 -3.7451 1.00000 160 -3.7297 1.00000 161 -3.7234 1.00000 162 -3.6837 1.00000 163 -3.6722 1.00000 164 -3.6614 1.00000 165 -3.6027 1.00000 166 -3.5999 1.00000 167 -3.5623 1.00000 168 -3.5423 1.00000 169 -3.5383 1.00000 170 -3.5345 1.00000 171 -3.5329 1.00000 172 -3.5273 1.00000 173 -3.5239 1.00000 174 -3.5211 1.00000 175 -3.5169 1.00000 176 -3.5102 1.00000 177 -3.4981 1.00000 178 -3.4951 1.00000 179 -3.4802 1.00000 180 -3.4395 1.00000 181 -3.4373 1.00000 182 -3.4338 1.00000 183 -3.3890 1.00000 184 -3.3835 1.00000 185 -3.3715 1.00000 186 -3.3598 1.00000 187 -3.3571 1.00000 188 -3.3431 1.00000 189 -3.3037 1.00000 190 -3.2958 1.00000 191 -3.2694 1.00000 192 -3.2344 1.00000 193 -3.2167 1.00000 194 -3.2003 1.00000 195 -3.1941 1.00000 196 -3.1836 1.00000 197 -3.1036 1.00000 198 -3.0987 1.00000 199 -3.0965 1.00000 200 -3.0902 1.00000 201 -3.0836 1.00000 202 -3.0645 1.00000 203 -3.0301 1.00000 204 -3.0182 1.00000 205 -2.9925 1.00000 206 -2.9471 1.00000 207 -2.9291 1.00000 208 -2.9250 1.00000 209 -2.8305 1.00000 210 -2.8010 1.00000 211 -2.7954 1.00000 212 -2.7756 1.00000 213 -2.5489 1.00000 214 -2.5395 1.00000 215 -2.5252 1.00000 216 -2.4835 1.00000 217 -2.4764 1.00000 218 -2.4742 1.00000 219 -2.4676 1.00000 220 -2.4634 1.00000 221 -2.4585 1.00000 222 -2.4287 1.00000 223 -2.4221 1.00000 224 -2.4123 1.00000 225 -2.3720 1.00000 226 -2.3621 1.00000 227 -2.3539 1.00000 228 -2.3353 1.00000 229 -2.3266 1.00000 230 -2.3191 1.00000 231 -2.3101 1.00000 232 -2.3063 1.00000 233 -2.2986 1.00000 234 -2.2869 1.00000 235 -2.2770 1.00000 236 -2.2644 1.00000 237 -2.2597 1.00000 238 -2.1920 1.00000 239 -2.1859 1.00000 240 -2.1777 1.00000 241 -2.1694 1.00000 242 -2.1682 1.00000 243 -2.1650 1.00000 244 -2.1549 1.00000 245 -2.1395 1.00000 246 -2.0993 1.00000 247 -2.0427 1.00000 248 -2.0403 1.00000 249 -2.0313 1.00000 250 -2.0263 1.00000 251 -2.0234 1.00000 252 -2.0125 1.00000 253 -1.9990 1.00000 254 -1.9783 1.00000 255 -1.9725 1.00000 256 -1.9531 1.00000 257 -1.9515 1.00000 258 -1.9304 1.00000 259 -1.9254 1.00000 260 -1.9204 1.00000 261 -1.7156 1.00000 262 -1.6909 1.00000 263 -1.6733 1.00000 264 -1.5810 1.00000 265 -1.5756 1.00000 266 -1.5712 1.00000 267 -1.5378 1.00000 268 -1.5278 1.00000 269 -1.5212 1.00000 270 -1.5166 1.00000 271 -1.5132 1.00000 272 -1.4875 1.00000 273 -1.4498 1.00000 274 -1.4229 1.00000 275 -1.4090 1.00000 276 -1.3908 1.00000 277 -1.3163 1.00000 278 -1.3056 1.00000 279 -1.2988 1.00000 280 -1.2949 1.00000 281 -1.2899 1.00000 282 -1.2848 1.00000 283 -1.2822 1.00000 284 -1.2714 1.00000 285 -1.2429 1.00000 286 -1.1980 1.00000 287 -1.1777 1.00000 288 -1.1638 1.00000 289 -1.1556 1.00000 290 -1.1504 1.00000 291 -1.1436 1.00000 292 -1.1317 1.00000 293 -1.1225 1.00000 294 -1.1196 1.00000 295 -1.1177 1.00000 296 -1.1123 1.00000 297 -1.0981 1.00000 298 -1.0895 1.00000 299 -1.0874 1.00000 300 -1.0803 1.00000 301 -1.0413 1.00000 302 -1.0263 1.00000 303 -0.9959 1.00000 304 -0.9212 1.00000 305 -0.8571 1.00000 306 -0.8480 1.00000 307 -0.8384 1.00000 308 -0.8254 1.00000 309 -0.8215 1.00000 310 -0.7737 1.00000 311 -0.7372 1.00000 312 -0.7295 1.00000 313 -0.7208 1.00000 314 -0.6594 1.00000 315 -0.6480 1.00000 316 -0.6454 1.00000 317 -0.6412 1.00000 318 -0.6368 1.00000 319 -0.6188 1.00000 320 -0.6168 1.00000 321 -0.6079 1.00000 322 -0.5910 1.00000 323 -0.5557 1.00000 324 -0.5476 1.00000 325 -0.5434 1.00000 326 -0.5395 1.00000 327 -0.5326 1.00000 328 -0.5241 1.00000 329 -0.5177 1.00000 330 -0.5122 1.00000 331 -0.5008 1.00000 332 -0.4968 1.00000 333 -0.4943 1.00000 334 -0.4903 1.00000 335 -0.4867 1.00000 336 -0.4779 1.00001 337 -0.4742 1.00002 338 -0.4710 1.00003 339 -0.4685 1.00004 340 -0.4452 1.00054 341 -0.4372 1.00114 342 -0.4309 1.00196 343 -0.3219 0.66447 344 -0.2088 -0.00647 345 -0.2014 -0.00382 346 -0.1993 -0.00325 347 -0.1926 -0.00188 348 -0.1892 -0.00141 349 -0.1706 -0.00024 350 -0.1459 -0.00001 351 -0.1449 -0.00001 352 -0.1083 -0.00000 353 0.1204 -0.00000 354 0.1232 -0.00000 355 0.1377 -0.00000 356 0.1415 -0.00000 357 0.1424 -0.00000 358 0.1490 -0.00000 359 0.3441 -0.00000 360 0.3540 -0.00000 361 0.3631 -0.00000 362 0.3668 -0.00000 363 0.3708 -0.00000 364 0.3720 -0.00000 365 0.4824 -0.00000 366 0.5003 -0.00000 367 0.5700 -0.00000 368 0.8883 -0.00000 369 0.9064 -0.00000 370 1.0151 -0.00000 371 1.3983 0.00000 372 1.4096 0.00000 373 1.4189 0.00000 374 1.4303 0.00000 375 1.4339 0.00000 376 1.5849 0.00000 377 2.3376 0.00000 378 2.4547 0.00000 379 2.4945 0.00000 380 2.5539 0.00000 381 2.5860 0.00000 382 2.6671 0.00000 383 2.7750 0.00000 384 2.9746 0.00000 385 2.9785 0.00000 386 2.9807 0.00000 387 3.4433 0.00000 388 3.4482 0.00000 389 3.4562 0.00000 390 3.6695 0.00000 391 3.6820 0.00000 392 3.7005 0.00000 393 3.7215 0.00000 394 3.7290 0.00000 395 3.8630 0.00000 396 3.9092 0.00000 397 3.9185 0.00000 398 3.9304 0.00000 399 4.3198 0.00000 400 4.3287 0.00000 401 4.3394 0.00000 402 4.5710 0.00000 403 4.6026 0.00000 404 4.6263 0.00000 405 4.6434 0.00000 406 4.8518 0.00000 407 5.0590 0.00000 408 5.1939 0.00000 409 5.2875 0.00000 410 5.3263 0.00000 411 5.4133 0.00000 412 5.5729 0.00000 413 5.6800 0.00000 414 5.6942 0.00000 415 5.7152 0.00000 416 5.7451 0.00000 417 5.7948 0.00000 418 5.8305 0.00000 419 5.8901 0.00000 420 5.9170 0.00000 421 5.9657 0.00000 422 6.0799 0.00000 423 6.1298 0.00000 424 6.1951 0.00000 425 6.2917 0.00000 426 6.3189 0.00000 427 6.3470 0.00000 428 6.3543 0.00000 429 6.3728 0.00000 430 6.4017 0.00000 431 6.4524 0.00000 432 6.4968 0.00000 433 6.5118 0.00000 434 6.5215 0.00000 435 6.5524 0.00000 436 6.6014 0.00000 437 6.6953 0.00000 438 6.7299 0.00000 439 6.8508 0.00000 440 6.8782 0.00000 441 6.9152 0.00000 442 7.0437 0.00000 443 7.2082 0.00000 444 7.2868 0.00000 445 7.3423 0.00000 446 7.4617 0.00000 447 7.5541 0.00000 448 7.6556 0.00000 Fermi energy: -0.3119648106 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3855 1.00000 2 -22.6658 1.00000 3 -21.6608 1.00000 4 -20.6625 1.00000 5 -10.3480 1.00000 6 -10.1649 1.00000 7 -9.9380 1.00000 8 -9.6622 1.00000 9 -8.5892 1.00000 10 -8.1093 1.00000 11 -8.1039 1.00000 12 -8.1020 1.00000 13 -8.0979 1.00000 14 -8.0920 1.00000 15 -8.0904 1.00000 16 -7.8284 1.00000 17 -7.4602 1.00000 18 -7.4069 1.00000 19 -7.2024 1.00000 20 -7.1681 1.00000 21 -7.1640 1.00000 22 -7.1184 1.00000 23 -7.0251 1.00000 24 -7.0237 1.00000 25 -7.0225 1.00000 26 -7.0183 1.00000 27 -7.0166 1.00000 28 -7.0146 1.00000 29 -7.0133 1.00000 30 -7.0110 1.00000 31 -6.8668 1.00000 32 -6.5634 1.00000 33 -6.5594 1.00000 34 -6.5544 1.00000 35 -6.3054 1.00000 36 -6.2720 1.00000 37 -6.2713 1.00000 38 -6.2704 1.00000 39 -6.2586 1.00000 40 -6.2558 1.00000 41 -6.2536 1.00000 42 -6.2523 1.00000 43 -6.2497 1.00000 44 -6.2490 1.00000 45 -6.2481 1.00000 46 -6.2460 1.00000 47 -6.2456 1.00000 48 -6.2429 1.00000 49 -6.2425 1.00000 50 -6.2329 1.00000 51 -6.1644 1.00000 52 -6.1625 1.00000 53 -6.1585 1.00000 54 -6.1159 1.00000 55 -6.1146 1.00000 56 -6.1032 1.00000 57 -6.0991 1.00000 58 -6.0943 1.00000 59 -6.0909 1.00000 60 -6.0624 1.00000 61 -5.9549 1.00000 62 -5.9021 1.00000 63 -5.8990 1.00000 64 -5.8969 1.00000 65 -5.8916 1.00000 66 -5.8829 1.00000 67 -5.8220 1.00000 68 -5.7780 1.00000 69 -5.7750 1.00000 70 -5.7706 1.00000 71 -5.7689 1.00000 72 -5.7674 1.00000 73 -5.7285 1.00000 74 -5.4346 1.00000 75 -5.4252 1.00000 76 -5.4234 1.00000 77 -5.4222 1.00000 78 -5.4205 1.00000 79 -5.4182 1.00000 80 -5.3669 1.00000 81 -5.3439 1.00000 82 -5.3390 1.00000 83 -5.2806 1.00000 84 -5.2729 1.00000 85 -5.2694 1.00000 86 -5.2690 1.00000 87 -5.2683 1.00000 88 -5.2506 1.00000 89 -5.2333 1.00000 90 -5.2323 1.00000 91 -5.2278 1.00000 92 -5.2248 1.00000 93 -5.2207 1.00000 94 -5.2178 1.00000 95 -4.9653 1.00000 96 -4.8408 1.00000 97 -4.8284 1.00000 98 -4.8258 1.00000 99 -4.8222 1.00000 100 -4.8163 1.00000 101 -4.7906 1.00000 102 -4.7693 1.00000 103 -4.7676 1.00000 104 -4.7617 1.00000 105 -4.7590 1.00000 106 -4.7571 1.00000 107 -4.7558 1.00000 108 -4.7549 1.00000 109 -4.7506 1.00000 110 -4.7503 1.00000 111 -4.7463 1.00000 112 -4.7432 1.00000 113 -4.7102 1.00000 114 -4.6193 1.00000 115 -4.6123 1.00000 116 -4.6086 1.00000 117 -4.6057 1.00000 118 -4.6042 1.00000 119 -4.5445 1.00000 120 -4.4261 1.00000 121 -4.3408 1.00000 122 -4.3300 1.00000 123 -4.3254 1.00000 124 -4.3214 1.00000 125 -4.3183 1.00000 126 -4.3149 1.00000 127 -4.3116 1.00000 128 -4.3110 1.00000 129 -4.2630 1.00000 130 -4.2252 1.00000 131 -4.2199 1.00000 132 -4.2068 1.00000 133 -4.1767 1.00000 134 -4.1721 1.00000 135 -4.1593 1.00000 136 -4.1580 1.00000 137 -4.1545 1.00000 138 -4.1531 1.00000 139 -4.1290 1.00000 140 -4.0199 1.00000 141 -4.0110 1.00000 142 -4.0070 1.00000 143 -4.0029 1.00000 144 -4.0003 1.00000 145 -3.9951 1.00000 146 -3.9922 1.00000 147 -3.9884 1.00000 148 -3.9686 1.00000 149 -3.8821 1.00000 150 -3.8800 1.00000 151 -3.7893 1.00000 152 -3.7858 1.00000 153 -3.7808 1.00000 154 -3.7794 1.00000 155 -3.7749 1.00000 156 -3.7575 1.00000 157 -3.7008 1.00000 158 -3.6935 1.00000 159 -3.6900 1.00000 160 -3.5490 1.00000 161 -3.5341 1.00000 162 -3.5335 1.00000 163 -3.5306 1.00000 164 -3.5280 1.00000 165 -3.5189 1.00000 166 -3.4589 1.00000 167 -3.4476 1.00000 168 -3.4424 1.00000 169 -3.4396 1.00000 170 -3.4285 1.00000 171 -3.4231 1.00000 172 -3.4193 1.00000 173 -3.4166 1.00000 174 -3.3733 1.00000 175 -3.3694 1.00000 176 -3.3574 1.00000 177 -3.3476 1.00000 178 -3.3425 1.00000 179 -3.3401 1.00000 180 -3.3390 1.00000 181 -3.3365 1.00000 182 -3.3340 1.00000 183 -3.3329 1.00000 184 -3.3304 1.00000 185 -3.3281 1.00000 186 -3.3254 1.00000 187 -3.3217 1.00000 188 -3.3212 1.00000 189 -3.3149 1.00000 190 -3.3135 1.00000 191 -3.3113 1.00000 192 -3.3090 1.00000 193 -3.3001 1.00000 194 -3.2701 1.00000 195 -3.1990 1.00000 196 -3.1973 1.00000 197 -3.1891 1.00000 198 -3.1852 1.00000 199 -3.1829 1.00000 200 -3.1792 1.00000 201 -3.1369 1.00000 202 -3.1364 1.00000 203 -3.1290 1.00000 204 -3.1205 1.00000 205 -3.1148 1.00000 206 -3.0932 1.00000 207 -3.0815 1.00000 208 -3.0400 1.00000 209 -3.0359 1.00000 210 -3.0346 1.00000 211 -3.0146 1.00000 212 -3.0114 1.00000 213 -3.0076 1.00000 214 -2.9907 1.00000 215 -2.9694 1.00000 216 -2.9162 1.00000 217 -2.7694 1.00000 218 -2.6352 1.00000 219 -2.6310 1.00000 220 -2.6301 1.00000 221 -2.6287 1.00000 222 -2.6262 1.00000 223 -2.6213 1.00000 224 -2.5564 1.00000 225 -2.5544 1.00000 226 -2.5521 1.00000 227 -2.5480 1.00000 228 -2.5476 1.00000 229 -2.5437 1.00000 230 -2.5298 1.00000 231 -2.5261 1.00000 232 -2.5210 1.00000 233 -2.4445 1.00000 234 -2.4352 1.00000 235 -2.4096 1.00000 236 -2.3700 1.00000 237 -2.3658 1.00000 238 -2.3598 1.00000 239 -2.3581 1.00000 240 -2.3558 1.00000 241 -2.3469 1.00000 242 -2.2749 1.00000 243 -2.2570 1.00000 244 -2.2528 1.00000 245 -2.2480 1.00000 246 -2.2459 1.00000 247 -2.1512 1.00000 248 -1.9941 1.00000 249 -1.9858 1.00000 250 -1.9828 1.00000 251 -1.9647 1.00000 252 -1.9640 1.00000 253 -1.9623 1.00000 254 -1.9115 1.00000 255 -1.8978 1.00000 256 -1.8918 1.00000 257 -1.8813 1.00000 258 -1.8698 1.00000 259 -1.8654 1.00000 260 -1.8637 1.00000 261 -1.8624 1.00000 262 -1.8313 1.00000 263 -1.8308 1.00000 264 -1.8277 1.00000 265 -1.8256 1.00000 266 -1.8245 1.00000 267 -1.8190 1.00000 268 -1.6871 1.00000 269 -1.6791 1.00000 270 -1.6764 1.00000 271 -1.6667 1.00000 272 -1.6623 1.00000 273 -1.6454 1.00000 274 -1.6433 1.00000 275 -1.5986 1.00000 276 -1.5868 1.00000 277 -1.5822 1.00000 278 -1.5787 1.00000 279 -1.5586 1.00000 280 -1.5398 1.00000 281 -1.5385 1.00000 282 -1.5306 1.00000 283 -1.5262 1.00000 284 -1.5239 1.00000 285 -1.5224 1.00000 286 -1.5171 1.00000 287 -1.3952 1.00000 288 -1.3945 1.00000 289 -1.3820 1.00000 290 -1.3796 1.00000 291 -1.3752 1.00000 292 -1.3731 1.00000 293 -1.3544 1.00000 294 -1.3346 1.00000 295 -1.2762 1.00000 296 -1.2717 1.00000 297 -1.2596 1.00000 298 -1.0858 1.00000 299 -1.0808 1.00000 300 -1.0524 1.00000 301 -0.8832 1.00000 302 -0.8740 1.00000 303 -0.8529 1.00000 304 -0.8465 1.00000 305 -0.8437 1.00000 306 -0.8402 1.00000 307 -0.7994 1.00000 308 -0.7973 1.00000 309 -0.7613 1.00000 310 -0.6595 1.00000 311 -0.6525 1.00000 312 -0.6493 1.00000 313 -0.6437 1.00000 314 -0.6411 1.00000 315 -0.5768 1.00000 316 -0.5492 1.00000 317 -0.5399 1.00000 318 -0.4757 1.00002 319 -0.4509 1.00031 320 -0.4487 1.00038 321 -0.4412 1.00079 322 -0.3443 0.94027 323 -0.3344 0.84014 324 -0.2894 0.15804 325 -0.2866 0.12551 326 -0.2725 0.01280 327 -0.2711 0.00556 328 -0.2695 -0.00168 329 -0.2672 -0.01055 330 -0.2668 -0.01207 331 -0.2635 -0.02164 332 -0.2611 -0.02679 333 -0.2602 -0.02835 334 -0.2591 -0.03009 335 -0.2410 -0.03101 336 -0.2235 -0.01562 337 -0.2206 -0.01338 338 -0.2180 -0.01158 339 -0.0713 -0.00000 340 -0.0678 -0.00000 341 -0.0553 -0.00000 342 -0.0471 -0.00000 343 -0.0450 -0.00000 344 -0.0421 -0.00000 345 -0.0384 -0.00000 346 -0.0381 -0.00000 347 -0.0194 -0.00000 348 -0.0179 -0.00000 349 -0.0138 -0.00000 350 -0.0099 -0.00000 351 -0.0075 -0.00000 352 -0.0048 -0.00000 353 0.1276 -0.00000 354 0.2482 -0.00000 355 0.2504 -0.00000 356 0.2540 -0.00000 357 0.2765 -0.00000 358 0.2785 -0.00000 359 0.2895 -0.00000 360 0.3921 -0.00000 361 0.6254 -0.00000 362 0.6296 -0.00000 363 0.6830 -0.00000 364 1.7395 0.00000 365 1.7404 0.00000 366 1.7422 0.00000 367 1.7446 0.00000 368 1.7456 0.00000 369 1.7464 0.00000 370 1.9691 0.00000 371 2.0261 0.00000 372 2.0560 0.00000 373 2.0643 0.00000 374 2.0779 0.00000 375 2.0812 0.00000 376 2.0903 0.00000 377 2.0952 0.00000 378 2.2205 0.00000 379 2.2578 0.00000 380 2.2619 0.00000 381 2.2716 0.00000 382 2.2784 0.00000 383 2.2841 0.00000 384 2.3147 0.00000 385 2.4106 0.00000 386 2.4150 0.00000 387 2.4510 0.00000 388 2.6280 0.00000 389 2.7590 0.00000 390 2.7658 0.00000 391 2.7712 0.00000 392 3.3648 0.00000 393 3.3900 0.00000 394 3.3949 0.00000 395 3.4020 0.00000 396 3.4178 0.00000 397 3.5035 0.00000 398 4.1069 0.00000 399 4.1889 0.00000 400 4.2708 0.00000 401 4.3730 0.00000 402 4.3987 0.00000 403 4.4659 0.00000 404 4.6641 0.00000 405 5.1562 0.00000 406 5.2132 0.00000 407 5.2189 0.00000 408 5.2411 0.00000 409 5.2686 0.00000 410 5.2761 0.00000 411 5.3252 0.00000 412 5.3723 0.00000 413 5.4800 0.00000 414 5.6367 0.00000 415 5.6567 0.00000 416 5.7424 0.00000 417 5.7497 0.00000 418 5.7811 0.00000 419 5.8066 0.00000 420 5.9265 0.00000 421 5.9808 0.00000 422 6.0661 0.00000 423 6.1042 0.00000 424 6.2183 0.00000 425 6.2559 0.00000 426 6.3072 0.00000 427 6.3309 0.00000 428 6.3839 0.00000 429 6.4248 0.00000 430 6.6020 0.00000 431 6.7209 0.00000 432 6.8210 0.00000 433 6.8402 0.00000 434 6.9187 0.00000 435 7.0178 0.00000 436 7.0506 0.00000 437 7.2321 0.00000 438 7.2556 0.00000 439 7.2856 0.00000 440 7.3290 0.00000 441 7.3897 0.00000 442 7.4255 0.00000 443 7.4479 0.00000 444 7.4621 0.00000 445 7.5414 0.00000 446 7.5886 0.00000 447 8.7978 0.00000 448 8.8438 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3854 1.00000 2 -22.6656 1.00000 3 -21.6606 1.00000 4 -20.6624 1.00000 5 -10.3476 1.00000 6 -10.1647 1.00000 7 -9.6960 1.00000 8 -9.6607 1.00000 9 -9.0150 1.00000 10 -8.4072 1.00000 11 -8.4043 1.00000 12 -8.3499 1.00000 13 -7.8412 1.00000 14 -7.7003 1.00000 15 -7.5163 1.00000 16 -7.5136 1.00000 17 -7.3849 1.00000 18 -7.2276 1.00000 19 -7.2117 1.00000 20 -7.1801 1.00000 21 -7.1790 1.00000 22 -7.1736 1.00000 23 -7.0255 1.00000 24 -6.9970 1.00000 25 -6.9526 1.00000 26 -6.9291 1.00000 27 -6.8381 1.00000 28 -6.8343 1.00000 29 -6.7988 1.00000 30 -6.7732 1.00000 31 -6.7663 1.00000 32 -6.6773 1.00000 33 -6.6675 1.00000 34 -6.6317 1.00000 35 -6.5565 1.00000 36 -6.5525 1.00000 37 -6.5390 1.00000 38 -6.4493 1.00000 39 -6.4362 1.00000 40 -6.4335 1.00000 41 -6.4143 1.00000 42 -6.4095 1.00000 43 -6.3240 1.00000 44 -6.3078 1.00000 45 -6.2918 1.00000 46 -6.2701 1.00000 47 -6.2502 1.00000 48 -6.1956 1.00000 49 -6.1899 1.00000 50 -6.1292 1.00000 51 -6.1275 1.00000 52 -6.1072 1.00000 53 -6.1006 1.00000 54 -6.0890 1.00000 55 -6.0881 1.00000 56 -6.0787 1.00000 57 -6.0561 1.00000 58 -6.0505 1.00000 59 -6.0364 1.00000 60 -6.0311 1.00000 61 -6.0271 1.00000 62 -6.0212 1.00000 63 -6.0197 1.00000 64 -6.0176 1.00000 65 -5.9520 1.00000 66 -5.9457 1.00000 67 -5.8934 1.00000 68 -5.8643 1.00000 69 -5.8447 1.00000 70 -5.8052 1.00000 71 -5.7698 1.00000 72 -5.7443 1.00000 73 -5.6978 1.00000 74 -5.6909 1.00000 75 -5.6896 1.00000 76 -5.6498 1.00000 77 -5.6054 1.00000 78 -5.5979 1.00000 79 -5.4925 1.00000 80 -5.4893 1.00000 81 -5.3851 1.00000 82 -5.3779 1.00000 83 -5.3293 1.00000 84 -5.3219 1.00000 85 -5.2952 1.00000 86 -5.2729 1.00000 87 -5.2596 1.00000 88 -5.1689 1.00000 89 -5.1625 1.00000 90 -5.1499 1.00000 91 -5.1451 1.00000 92 -5.1113 1.00000 93 -5.0882 1.00000 94 -5.0848 1.00000 95 -5.0758 1.00000 96 -5.0390 1.00000 97 -4.9887 1.00000 98 -4.9752 1.00000 99 -4.9459 1.00000 100 -4.9135 1.00000 101 -4.8877 1.00000 102 -4.8695 1.00000 103 -4.8562 1.00000 104 -4.8302 1.00000 105 -4.8233 1.00000 106 -4.8108 1.00000 107 -4.8011 1.00000 108 -4.7667 1.00000 109 -4.7049 1.00000 110 -4.6951 1.00000 111 -4.6744 1.00000 112 -4.6559 1.00000 113 -4.6408 1.00000 114 -4.6310 1.00000 115 -4.5859 1.00000 116 -4.5744 1.00000 117 -4.5412 1.00000 118 -4.4616 1.00000 119 -4.4441 1.00000 120 -4.4414 1.00000 121 -4.4100 1.00000 122 -4.4008 1.00000 123 -4.3604 1.00000 124 -4.3274 1.00000 125 -4.3217 1.00000 126 -4.2423 1.00000 127 -4.2404 1.00000 128 -4.2344 1.00000 129 -4.2307 1.00000 130 -4.2113 1.00000 131 -4.1978 1.00000 132 -4.1379 1.00000 133 -4.1324 1.00000 134 -4.1313 1.00000 135 -4.1217 1.00000 136 -4.1117 1.00000 137 -4.0775 1.00000 138 -4.0766 1.00000 139 -4.0638 1.00000 140 -4.0397 1.00000 141 -4.0352 1.00000 142 -4.0048 1.00000 143 -4.0021 1.00000 144 -3.9727 1.00000 145 -3.9500 1.00000 146 -3.9270 1.00000 147 -3.8535 1.00000 148 -3.8390 1.00000 149 -3.8297 1.00000 150 -3.8239 1.00000 151 -3.8144 1.00000 152 -3.8118 1.00000 153 -3.7924 1.00000 154 -3.7516 1.00000 155 -3.7418 1.00000 156 -3.7186 1.00000 157 -3.7017 1.00000 158 -3.6960 1.00000 159 -3.6791 1.00000 160 -3.6722 1.00000 161 -3.6364 1.00000 162 -3.6326 1.00000 163 -3.6281 1.00000 164 -3.6145 1.00000 165 -3.6105 1.00000 166 -3.5988 1.00000 167 -3.5772 1.00000 168 -3.5700 1.00000 169 -3.5656 1.00000 170 -3.5191 1.00000 171 -3.5119 1.00000 172 -3.4956 1.00000 173 -3.4804 1.00000 174 -3.4754 1.00000 175 -3.4679 1.00000 176 -3.4453 1.00000 177 -3.4396 1.00000 178 -3.4280 1.00000 179 -3.4254 1.00000 180 -3.4203 1.00000 181 -3.3670 1.00000 182 -3.3562 1.00000 183 -3.3316 1.00000 184 -3.3217 1.00000 185 -3.3143 1.00000 186 -3.3002 1.00000 187 -3.2974 1.00000 188 -3.2875 1.00000 189 -3.2794 1.00000 190 -3.2763 1.00000 191 -3.2670 1.00000 192 -3.2626 1.00000 193 -3.2507 1.00000 194 -3.2371 1.00000 195 -3.2324 1.00000 196 -3.2228 1.00000 197 -3.2046 1.00000 198 -3.1795 1.00000 199 -3.1637 1.00000 200 -3.0800 1.00000 201 -3.0615 1.00000 202 -3.0432 1.00000 203 -2.9856 1.00000 204 -2.9764 1.00000 205 -2.9672 1.00000 206 -2.9615 1.00000 207 -2.9510 1.00000 208 -2.9364 1.00000 209 -2.8658 1.00000 210 -2.8488 1.00000 211 -2.8433 1.00000 212 -2.8365 1.00000 213 -2.8294 1.00000 214 -2.7740 1.00000 215 -2.6928 1.00000 216 -2.6826 1.00000 217 -2.6785 1.00000 218 -2.6680 1.00000 219 -2.6541 1.00000 220 -2.6310 1.00000 221 -2.5217 1.00000 222 -2.5136 1.00000 223 -2.5084 1.00000 224 -2.5038 1.00000 225 -2.4975 1.00000 226 -2.4928 1.00000 227 -2.4888 1.00000 228 -2.4857 1.00000 229 -2.4826 1.00000 230 -2.4756 1.00000 231 -2.4680 1.00000 232 -2.4478 1.00000 233 -2.4153 1.00000 234 -2.4085 1.00000 235 -2.3966 1.00000 236 -2.3892 1.00000 237 -2.3089 1.00000 238 -2.3023 1.00000 239 -2.2926 1.00000 240 -2.2840 1.00000 241 -2.2492 1.00000 242 -2.2247 1.00000 243 -2.2193 1.00000 244 -2.1619 1.00000 245 -2.1140 1.00000 246 -2.0953 1.00000 247 -2.0919 1.00000 248 -2.0513 1.00000 249 -2.0380 1.00000 250 -2.0192 1.00000 251 -2.0129 1.00000 252 -1.9223 1.00000 253 -1.9139 1.00000 254 -1.9059 1.00000 255 -1.8953 1.00000 256 -1.8388 1.00000 257 -1.8320 1.00000 258 -1.7622 1.00000 259 -1.7156 1.00000 260 -1.7107 1.00000 261 -1.7036 1.00000 262 -1.6943 1.00000 263 -1.6828 1.00000 264 -1.6742 1.00000 265 -1.6576 1.00000 266 -1.6389 1.00000 267 -1.5607 1.00000 268 -1.5386 1.00000 269 -1.5246 1.00000 270 -1.5195 1.00000 271 -1.5178 1.00000 272 -1.5046 1.00000 273 -1.4756 1.00000 274 -1.4551 1.00000 275 -1.4430 1.00000 276 -1.4306 1.00000 277 -1.4228 1.00000 278 -1.4173 1.00000 279 -1.4129 1.00000 280 -1.4029 1.00000 281 -1.3873 1.00000 282 -1.3775 1.00000 283 -1.3535 1.00000 284 -1.3447 1.00000 285 -1.3239 1.00000 286 -1.3005 1.00000 287 -1.2975 1.00000 288 -1.2557 1.00000 289 -1.2420 1.00000 290 -1.2308 1.00000 291 -1.2258 1.00000 292 -1.1718 1.00000 293 -1.1658 1.00000 294 -1.1600 1.00000 295 -1.1562 1.00000 296 -1.1304 1.00000 297 -1.0977 1.00000 298 -1.0014 1.00000 299 -0.9862 1.00000 300 -0.9619 1.00000 301 -0.9521 1.00000 302 -0.9398 1.00000 303 -0.9328 1.00000 304 -0.9144 1.00000 305 -0.8875 1.00000 306 -0.8662 1.00000 307 -0.8284 1.00000 308 -0.8251 1.00000 309 -0.8027 1.00000 310 -0.7601 1.00000 311 -0.7506 1.00000 312 -0.7485 1.00000 313 -0.7256 1.00000 314 -0.6986 1.00000 315 -0.6794 1.00000 316 -0.6768 1.00000 317 -0.6345 1.00000 318 -0.6283 1.00000 319 -0.6206 1.00000 320 -0.6147 1.00000 321 -0.5681 1.00000 322 -0.5639 1.00000 323 -0.5312 1.00000 324 -0.5204 1.00000 325 -0.5018 1.00000 326 -0.4968 1.00000 327 -0.4936 1.00000 328 -0.4889 1.00000 329 -0.4801 1.00001 330 -0.4522 1.00027 331 -0.4479 1.00041 332 -0.4425 1.00069 333 -0.4400 1.00088 334 -0.4206 1.00439 335 -0.4175 1.00550 336 -0.3684 1.03387 337 -0.3324 0.81641 338 -0.3091 0.45202 339 -0.3000 0.30316 340 -0.2876 0.13732 341 -0.2479 -0.03500 342 -0.2433 -0.03270 343 -0.2377 -0.02826 344 -0.2360 -0.02677 345 -0.2264 -0.01802 346 -0.2227 -0.01501 347 -0.2065 -0.00554 348 -0.2056 -0.00519 349 -0.0798 -0.00000 350 -0.0564 -0.00000 351 -0.0457 -0.00000 352 -0.0069 -0.00000 353 0.0022 -0.00000 354 0.0172 -0.00000 355 0.0232 -0.00000 356 0.0314 -0.00000 357 0.2289 -0.00000 358 0.3361 -0.00000 359 0.3535 -0.00000 360 0.3566 -0.00000 361 0.4668 -0.00000 362 0.5142 -0.00000 363 0.5244 -0.00000 364 0.5335 -0.00000 365 0.6376 -0.00000 366 1.1760 0.00000 367 1.2833 0.00000 368 1.2912 0.00000 369 1.3652 0.00000 370 1.4786 0.00000 371 1.5723 0.00000 372 1.6217 0.00000 373 1.6589 0.00000 374 1.6611 0.00000 375 1.7589 0.00000 376 1.8689 0.00000 377 1.9787 0.00000 378 1.9915 0.00000 379 2.1572 0.00000 380 2.1693 0.00000 381 2.5236 0.00000 382 2.6529 0.00000 383 2.6738 0.00000 384 2.6936 0.00000 385 2.7353 0.00000 386 2.8815 0.00000 387 2.9967 0.00000 388 3.2034 0.00000 389 3.2050 0.00000 390 3.2459 0.00000 391 3.2686 0.00000 392 3.6741 0.00000 393 3.7155 0.00000 394 3.8020 0.00000 395 3.8654 0.00000 396 3.9390 0.00000 397 3.9836 0.00000 398 4.0114 0.00000 399 4.1253 0.00000 400 4.1466 0.00000 401 4.5982 0.00000 402 4.9181 0.00000 403 4.9377 0.00000 404 4.9655 0.00000 405 5.1079 0.00000 406 5.1569 0.00000 407 5.2437 0.00000 408 5.2673 0.00000 409 5.3258 0.00000 410 5.3547 0.00000 411 5.3832 0.00000 412 5.4475 0.00000 413 5.6090 0.00000 414 5.6469 0.00000 415 5.6859 0.00000 416 5.7846 0.00000 417 5.8256 0.00000 418 5.8389 0.00000 419 5.8615 0.00000 420 5.8729 0.00000 421 5.8779 0.00000 422 5.8889 0.00000 423 5.9349 0.00000 424 5.9719 0.00000 425 6.0101 0.00000 426 6.0840 0.00000 427 6.2411 0.00000 428 6.2888 0.00000 429 6.4037 0.00000 430 6.4464 0.00000 431 6.5216 0.00000 432 6.5752 0.00000 433 6.6116 0.00000 434 6.6347 0.00000 435 6.6572 0.00000 436 6.6797 0.00000 437 6.6893 0.00000 438 6.7226 0.00000 439 6.7805 0.00000 440 6.8218 0.00000 441 6.8395 0.00000 442 6.9619 0.00000 443 7.1171 0.00000 444 7.1438 0.00000 445 7.1985 0.00000 446 7.3113 0.00000 447 7.5042 0.00000 448 8.4943 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3855 1.00000 2 -22.6657 1.00000 3 -21.6606 1.00000 4 -20.6624 1.00000 5 -10.3477 1.00000 6 -10.1646 1.00000 7 -9.6952 1.00000 8 -9.6614 1.00000 9 -9.0153 1.00000 10 -8.4076 1.00000 11 -8.4035 1.00000 12 -8.3498 1.00000 13 -7.8398 1.00000 14 -7.7030 1.00000 15 -7.5160 1.00000 16 -7.5129 1.00000 17 -7.3870 1.00000 18 -7.2272 1.00000 19 -7.2116 1.00000 20 -7.1804 1.00000 21 -7.1786 1.00000 22 -7.1749 1.00000 23 -7.0217 1.00000 24 -6.9965 1.00000 25 -6.9538 1.00000 26 -6.9290 1.00000 27 -6.8386 1.00000 28 -6.8339 1.00000 29 -6.7980 1.00000 30 -6.7728 1.00000 31 -6.7658 1.00000 32 -6.6779 1.00000 33 -6.6684 1.00000 34 -6.6326 1.00000 35 -6.5570 1.00000 36 -6.5520 1.00000 37 -6.5422 1.00000 38 -6.4498 1.00000 39 -6.4364 1.00000 40 -6.4335 1.00000 41 -6.4151 1.00000 42 -6.4080 1.00000 43 -6.3252 1.00000 44 -6.3082 1.00000 45 -6.2920 1.00000 46 -6.2699 1.00000 47 -6.2492 1.00000 48 -6.1939 1.00000 49 -6.1879 1.00000 50 -6.1291 1.00000 51 -6.1259 1.00000 52 -6.1074 1.00000 53 -6.1004 1.00000 54 -6.0889 1.00000 55 -6.0882 1.00000 56 -6.0789 1.00000 57 -6.0565 1.00000 58 -6.0527 1.00000 59 -6.0343 1.00000 60 -6.0298 1.00000 61 -6.0256 1.00000 62 -6.0219 1.00000 63 -6.0179 1.00000 64 -6.0135 1.00000 65 -5.9536 1.00000 66 -5.9444 1.00000 67 -5.8992 1.00000 68 -5.8649 1.00000 69 -5.8457 1.00000 70 -5.8050 1.00000 71 -5.7686 1.00000 72 -5.7439 1.00000 73 -5.6976 1.00000 74 -5.6903 1.00000 75 -5.6872 1.00000 76 -5.6489 1.00000 77 -5.6072 1.00000 78 -5.5989 1.00000 79 -5.4936 1.00000 80 -5.4898 1.00000 81 -5.3835 1.00000 82 -5.3797 1.00000 83 -5.3262 1.00000 84 -5.3220 1.00000 85 -5.2893 1.00000 86 -5.2729 1.00000 87 -5.2679 1.00000 88 -5.1690 1.00000 89 -5.1629 1.00000 90 -5.1506 1.00000 91 -5.1443 1.00000 92 -5.1003 1.00000 93 -5.0891 1.00000 94 -5.0774 1.00000 95 -5.0753 1.00000 96 -5.0610 1.00000 97 -4.9813 1.00000 98 -4.9744 1.00000 99 -4.9394 1.00000 100 -4.9145 1.00000 101 -4.9056 1.00000 102 -4.8718 1.00000 103 -4.8514 1.00000 104 -4.8287 1.00000 105 -4.8261 1.00000 106 -4.8137 1.00000 107 -4.8019 1.00000 108 -4.7478 1.00000 109 -4.7009 1.00000 110 -4.6978 1.00000 111 -4.6747 1.00000 112 -4.6653 1.00000 113 -4.6458 1.00000 114 -4.6282 1.00000 115 -4.5873 1.00000 116 -4.5754 1.00000 117 -4.5435 1.00000 118 -4.4544 1.00000 119 -4.4434 1.00000 120 -4.4413 1.00000 121 -4.4152 1.00000 122 -4.4012 1.00000 123 -4.3759 1.00000 124 -4.3253 1.00000 125 -4.3090 1.00000 126 -4.2433 1.00000 127 -4.2404 1.00000 128 -4.2326 1.00000 129 -4.2198 1.00000 130 -4.2116 1.00000 131 -4.1995 1.00000 132 -4.1396 1.00000 133 -4.1320 1.00000 134 -4.1281 1.00000 135 -4.1265 1.00000 136 -4.1083 1.00000 137 -4.0791 1.00000 138 -4.0725 1.00000 139 -4.0628 1.00000 140 -4.0467 1.00000 141 -4.0283 1.00000 142 -4.0072 1.00000 143 -3.9991 1.00000 144 -3.9640 1.00000 145 -3.9458 1.00000 146 -3.9375 1.00000 147 -3.8510 1.00000 148 -3.8399 1.00000 149 -3.8277 1.00000 150 -3.8243 1.00000 151 -3.8145 1.00000 152 -3.8125 1.00000 153 -3.7901 1.00000 154 -3.7497 1.00000 155 -3.7421 1.00000 156 -3.7193 1.00000 157 -3.7025 1.00000 158 -3.6976 1.00000 159 -3.6794 1.00000 160 -3.6719 1.00000 161 -3.6398 1.00000 162 -3.6338 1.00000 163 -3.6300 1.00000 164 -3.6170 1.00000 165 -3.6104 1.00000 166 -3.6004 1.00000 167 -3.5815 1.00000 168 -3.5747 1.00000 169 -3.5701 1.00000 170 -3.5194 1.00000 171 -3.5130 1.00000 172 -3.4914 1.00000 173 -3.4841 1.00000 174 -3.4765 1.00000 175 -3.4717 1.00000 176 -3.4474 1.00000 177 -3.4461 1.00000 178 -3.4306 1.00000 179 -3.4270 1.00000 180 -3.4215 1.00000 181 -3.3655 1.00000 182 -3.3537 1.00000 183 -3.3323 1.00000 184 -3.3197 1.00000 185 -3.3143 1.00000 186 -3.2991 1.00000 187 -3.2962 1.00000 188 -3.2878 1.00000 189 -3.2795 1.00000 190 -3.2767 1.00000 191 -3.2634 1.00000 192 -3.2556 1.00000 193 -3.2469 1.00000 194 -3.2372 1.00000 195 -3.2327 1.00000 196 -3.2224 1.00000 197 -3.2098 1.00000 198 -3.1773 1.00000 199 -3.1631 1.00000 200 -3.0744 1.00000 201 -3.0593 1.00000 202 -3.0529 1.00000 203 -2.9870 1.00000 204 -2.9740 1.00000 205 -2.9701 1.00000 206 -2.9610 1.00000 207 -2.9543 1.00000 208 -2.9276 1.00000 209 -2.8653 1.00000 210 -2.8489 1.00000 211 -2.8411 1.00000 212 -2.8355 1.00000 213 -2.8272 1.00000 214 -2.7723 1.00000 215 -2.6924 1.00000 216 -2.6835 1.00000 217 -2.6793 1.00000 218 -2.6706 1.00000 219 -2.6613 1.00000 220 -2.6291 1.00000 221 -2.5231 1.00000 222 -2.5139 1.00000 223 -2.5104 1.00000 224 -2.5040 1.00000 225 -2.4965 1.00000 226 -2.4921 1.00000 227 -2.4895 1.00000 228 -2.4872 1.00000 229 -2.4850 1.00000 230 -2.4824 1.00000 231 -2.4603 1.00000 232 -2.4493 1.00000 233 -2.4183 1.00000 234 -2.4059 1.00000 235 -2.3968 1.00000 236 -2.3871 1.00000 237 -2.3043 1.00000 238 -2.2992 1.00000 239 -2.2949 1.00000 240 -2.2933 1.00000 241 -2.2440 1.00000 242 -2.2238 1.00000 243 -2.2095 1.00000 244 -2.1571 1.00000 245 -2.1151 1.00000 246 -2.0990 1.00000 247 -2.0941 1.00000 248 -2.0474 1.00000 249 -2.0387 1.00000 250 -2.0167 1.00000 251 -2.0133 1.00000 252 -1.9193 1.00000 253 -1.9152 1.00000 254 -1.9115 1.00000 255 -1.8951 1.00000 256 -1.8360 1.00000 257 -1.8322 1.00000 258 -1.7605 1.00000 259 -1.7222 1.00000 260 -1.7101 1.00000 261 -1.6998 1.00000 262 -1.6971 1.00000 263 -1.6818 1.00000 264 -1.6743 1.00000 265 -1.6536 1.00000 266 -1.6396 1.00000 267 -1.5624 1.00000 268 -1.5406 1.00000 269 -1.5260 1.00000 270 -1.5207 1.00000 271 -1.5134 1.00000 272 -1.5077 1.00000 273 -1.4709 1.00000 274 -1.4538 1.00000 275 -1.4411 1.00000 276 -1.4334 1.00000 277 -1.4249 1.00000 278 -1.4196 1.00000 279 -1.4128 1.00000 280 -1.4024 1.00000 281 -1.3854 1.00000 282 -1.3817 1.00000 283 -1.3512 1.00000 284 -1.3478 1.00000 285 -1.3258 1.00000 286 -1.3016 1.00000 287 -1.2953 1.00000 288 -1.2555 1.00000 289 -1.2389 1.00000 290 -1.2316 1.00000 291 -1.2240 1.00000 292 -1.1690 1.00000 293 -1.1659 1.00000 294 -1.1600 1.00000 295 -1.1568 1.00000 296 -1.1309 1.00000 297 -1.0995 1.00000 298 -1.0000 1.00000 299 -0.9869 1.00000 300 -0.9594 1.00000 301 -0.9526 1.00000 302 -0.9383 1.00000 303 -0.9342 1.00000 304 -0.9154 1.00000 305 -0.8893 1.00000 306 -0.8639 1.00000 307 -0.8328 1.00000 308 -0.8266 1.00000 309 -0.8019 1.00000 310 -0.7615 1.00000 311 -0.7497 1.00000 312 -0.7482 1.00000 313 -0.7247 1.00000 314 -0.6992 1.00000 315 -0.6802 1.00000 316 -0.6747 1.00000 317 -0.6333 1.00000 318 -0.6286 1.00000 319 -0.6204 1.00000 320 -0.6172 1.00000 321 -0.5688 1.00000 322 -0.5632 1.00000 323 -0.5306 1.00000 324 -0.5240 1.00000 325 -0.5015 1.00000 326 -0.4974 1.00000 327 -0.4924 1.00000 328 -0.4900 1.00000 329 -0.4803 1.00001 330 -0.4503 1.00032 331 -0.4471 1.00045 332 -0.4439 1.00061 333 -0.4398 1.00089 334 -0.4196 1.00475 335 -0.4142 1.00689 336 -0.3674 1.03304 337 -0.3300 0.78371 338 -0.3069 0.41450 339 -0.2982 0.27646 340 -0.2856 0.11494 341 -0.2470 -0.03470 342 -0.2425 -0.03218 343 -0.2368 -0.02750 344 -0.2340 -0.02498 345 -0.2271 -0.01870 346 -0.2216 -0.01418 347 -0.2074 -0.00589 348 -0.2047 -0.00485 349 -0.0795 -0.00000 350 -0.0564 -0.00000 351 -0.0461 -0.00000 352 -0.0095 -0.00000 353 -0.0001 -0.00000 354 0.0156 -0.00000 355 0.0227 -0.00000 356 0.0309 -0.00000 357 0.2322 -0.00000 358 0.3369 -0.00000 359 0.3528 -0.00000 360 0.3570 -0.00000 361 0.4648 -0.00000 362 0.5151 -0.00000 363 0.5233 -0.00000 364 0.5364 -0.00000 365 0.6387 -0.00000 366 1.1730 0.00000 367 1.2834 0.00000 368 1.2914 0.00000 369 1.3707 0.00000 370 1.4742 0.00000 371 1.5699 0.00000 372 1.6178 0.00000 373 1.6590 0.00000 374 1.6608 0.00000 375 1.7559 0.00000 376 1.8761 0.00000 377 1.9793 0.00000 378 1.9878 0.00000 379 2.1591 0.00000 380 2.1653 0.00000 381 2.5220 0.00000 382 2.6536 0.00000 383 2.6744 0.00000 384 2.6849 0.00000 385 2.7440 0.00000 386 2.8879 0.00000 387 2.9778 0.00000 388 3.2040 0.00000 389 3.2053 0.00000 390 3.2437 0.00000 391 3.2712 0.00000 392 3.6688 0.00000 393 3.7132 0.00000 394 3.8293 0.00000 395 3.8637 0.00000 396 3.9251 0.00000 397 3.9823 0.00000 398 4.0269 0.00000 399 4.1281 0.00000 400 4.1423 0.00000 401 4.5597 0.00000 402 4.9324 0.00000 403 4.9375 0.00000 404 5.0050 0.00000 405 5.1205 0.00000 406 5.1422 0.00000 407 5.1659 0.00000 408 5.2920 0.00000 409 5.3376 0.00000 410 5.3481 0.00000 411 5.4219 0.00000 412 5.4604 0.00000 413 5.6136 0.00000 414 5.6408 0.00000 415 5.7051 0.00000 416 5.7527 0.00000 417 5.8215 0.00000 418 5.8585 0.00000 419 5.8679 0.00000 420 5.8728 0.00000 421 5.8816 0.00000 422 5.8978 0.00000 423 5.9364 0.00000 424 5.9902 0.00000 425 6.0226 0.00000 426 6.0698 0.00000 427 6.2309 0.00000 428 6.3303 0.00000 429 6.3748 0.00000 430 6.4240 0.00000 431 6.4905 0.00000 432 6.5160 0.00000 433 6.5990 0.00000 434 6.6497 0.00000 435 6.6650 0.00000 436 6.6781 0.00000 437 6.7008 0.00000 438 6.7292 0.00000 439 6.7771 0.00000 440 6.8025 0.00000 441 6.8474 0.00000 442 6.9192 0.00000 443 7.0758 0.00000 444 7.1165 0.00000 445 7.1490 0.00000 446 7.2757 0.00000 447 7.3446 0.00000 448 8.4415 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3854 1.00000 2 -22.6657 1.00000 3 -21.6606 1.00000 4 -20.6624 1.00000 5 -10.3478 1.00000 6 -10.1647 1.00000 7 -9.6954 1.00000 8 -9.6614 1.00000 9 -9.0158 1.00000 10 -8.4056 1.00000 11 -8.4034 1.00000 12 -8.3504 1.00000 13 -7.8423 1.00000 14 -7.6998 1.00000 15 -7.5155 1.00000 16 -7.5120 1.00000 17 -7.3883 1.00000 18 -7.2268 1.00000 19 -7.2109 1.00000 20 -7.1809 1.00000 21 -7.1779 1.00000 22 -7.1776 1.00000 23 -7.0317 1.00000 24 -6.9936 1.00000 25 -6.9517 1.00000 26 -6.9293 1.00000 27 -6.8370 1.00000 28 -6.8355 1.00000 29 -6.7982 1.00000 30 -6.7712 1.00000 31 -6.7630 1.00000 32 -6.6786 1.00000 33 -6.6702 1.00000 34 -6.6316 1.00000 35 -6.5543 1.00000 36 -6.5534 1.00000 37 -6.5405 1.00000 38 -6.4452 1.00000 39 -6.4390 1.00000 40 -6.4348 1.00000 41 -6.4160 1.00000 42 -6.4123 1.00000 43 -6.3223 1.00000 44 -6.3098 1.00000 45 -6.2915 1.00000 46 -6.2715 1.00000 47 -6.2502 1.00000 48 -6.1928 1.00000 49 -6.1893 1.00000 50 -6.1243 1.00000 51 -6.1199 1.00000 52 -6.1080 1.00000 53 -6.0981 1.00000 54 -6.0891 1.00000 55 -6.0877 1.00000 56 -6.0782 1.00000 57 -6.0557 1.00000 58 -6.0481 1.00000 59 -6.0345 1.00000 60 -6.0328 1.00000 61 -6.0275 1.00000 62 -6.0217 1.00000 63 -6.0192 1.00000 64 -6.0169 1.00000 65 -5.9506 1.00000 66 -5.9471 1.00000 67 -5.8940 1.00000 68 -5.8638 1.00000 69 -5.8471 1.00000 70 -5.8084 1.00000 71 -5.7694 1.00000 72 -5.7415 1.00000 73 -5.6957 1.00000 74 -5.6909 1.00000 75 -5.6872 1.00000 76 -5.6475 1.00000 77 -5.6088 1.00000 78 -5.6007 1.00000 79 -5.4901 1.00000 80 -5.4880 1.00000 81 -5.3833 1.00000 82 -5.3782 1.00000 83 -5.3388 1.00000 84 -5.3258 1.00000 85 -5.2915 1.00000 86 -5.2736 1.00000 87 -5.2594 1.00000 88 -5.1767 1.00000 89 -5.1624 1.00000 90 -5.1532 1.00000 91 -5.1489 1.00000 92 -5.1043 1.00000 93 -5.0918 1.00000 94 -5.0821 1.00000 95 -5.0738 1.00000 96 -5.0383 1.00000 97 -4.9968 1.00000 98 -4.9786 1.00000 99 -4.9419 1.00000 100 -4.9161 1.00000 101 -4.8710 1.00000 102 -4.8640 1.00000 103 -4.8534 1.00000 104 -4.8280 1.00000 105 -4.8226 1.00000 106 -4.8101 1.00000 107 -4.8026 1.00000 108 -4.7691 1.00000 109 -4.7040 1.00000 110 -4.6952 1.00000 111 -4.6760 1.00000 112 -4.6742 1.00000 113 -4.6457 1.00000 114 -4.6265 1.00000 115 -4.5873 1.00000 116 -4.5721 1.00000 117 -4.5362 1.00000 118 -4.4634 1.00000 119 -4.4466 1.00000 120 -4.4437 1.00000 121 -4.4096 1.00000 122 -4.3979 1.00000 123 -4.3829 1.00000 124 -4.3203 1.00000 125 -4.2994 1.00000 126 -4.2441 1.00000 127 -4.2376 1.00000 128 -4.2302 1.00000 129 -4.2225 1.00000 130 -4.2124 1.00000 131 -4.1957 1.00000 132 -4.1334 1.00000 133 -4.1318 1.00000 134 -4.1237 1.00000 135 -4.1199 1.00000 136 -4.1146 1.00000 137 -4.0758 1.00000 138 -4.0698 1.00000 139 -4.0615 1.00000 140 -4.0496 1.00000 141 -4.0342 1.00000 142 -4.0119 1.00000 143 -4.0055 1.00000 144 -3.9724 1.00000 145 -3.9542 1.00000 146 -3.9343 1.00000 147 -3.8508 1.00000 148 -3.8359 1.00000 149 -3.8291 1.00000 150 -3.8219 1.00000 151 -3.8137 1.00000 152 -3.8113 1.00000 153 -3.7903 1.00000 154 -3.7411 1.00000 155 -3.7405 1.00000 156 -3.7199 1.00000 157 -3.7069 1.00000 158 -3.7022 1.00000 159 -3.6787 1.00000 160 -3.6697 1.00000 161 -3.6443 1.00000 162 -3.6362 1.00000 163 -3.6318 1.00000 164 -3.6205 1.00000 165 -3.6128 1.00000 166 -3.6041 1.00000 167 -3.5897 1.00000 168 -3.5796 1.00000 169 -3.5697 1.00000 170 -3.5237 1.00000 171 -3.5174 1.00000 172 -3.4953 1.00000 173 -3.4853 1.00000 174 -3.4762 1.00000 175 -3.4701 1.00000 176 -3.4530 1.00000 177 -3.4479 1.00000 178 -3.4327 1.00000 179 -3.4292 1.00000 180 -3.4216 1.00000 181 -3.3657 1.00000 182 -3.3572 1.00000 183 -3.3335 1.00000 184 -3.3155 1.00000 185 -3.3122 1.00000 186 -3.2985 1.00000 187 -3.2944 1.00000 188 -3.2818 1.00000 189 -3.2757 1.00000 190 -3.2721 1.00000 191 -3.2641 1.00000 192 -3.2502 1.00000 193 -3.2389 1.00000 194 -3.2333 1.00000 195 -3.2264 1.00000 196 -3.2218 1.00000 197 -3.2085 1.00000 198 -3.1845 1.00000 199 -3.1628 1.00000 200 -3.0662 1.00000 201 -3.0626 1.00000 202 -3.0480 1.00000 203 -2.9858 1.00000 204 -2.9772 1.00000 205 -2.9710 1.00000 206 -2.9578 1.00000 207 -2.9508 1.00000 208 -2.9372 1.00000 209 -2.8674 1.00000 210 -2.8500 1.00000 211 -2.8469 1.00000 212 -2.8388 1.00000 213 -2.8230 1.00000 214 -2.7744 1.00000 215 -2.6895 1.00000 216 -2.6857 1.00000 217 -2.6791 1.00000 218 -2.6724 1.00000 219 -2.6667 1.00000 220 -2.6178 1.00000 221 -2.5297 1.00000 222 -2.5151 1.00000 223 -2.5047 1.00000 224 -2.5034 1.00000 225 -2.4960 1.00000 226 -2.4920 1.00000 227 -2.4888 1.00000 228 -2.4866 1.00000 229 -2.4833 1.00000 230 -2.4811 1.00000 231 -2.4571 1.00000 232 -2.4498 1.00000 233 -2.4142 1.00000 234 -2.4046 1.00000 235 -2.3954 1.00000 236 -2.3852 1.00000 237 -2.3085 1.00000 238 -2.3020 1.00000 239 -2.2950 1.00000 240 -2.2912 1.00000 241 -2.2447 1.00000 242 -2.2190 1.00000 243 -2.2111 1.00000 244 -2.1583 1.00000 245 -2.1169 1.00000 246 -2.0992 1.00000 247 -2.0912 1.00000 248 -2.0393 1.00000 249 -2.0366 1.00000 250 -2.0239 1.00000 251 -2.0120 1.00000 252 -1.9207 1.00000 253 -1.9168 1.00000 254 -1.9074 1.00000 255 -1.8958 1.00000 256 -1.8354 1.00000 257 -1.8299 1.00000 258 -1.7542 1.00000 259 -1.7239 1.00000 260 -1.7148 1.00000 261 -1.7072 1.00000 262 -1.6928 1.00000 263 -1.6856 1.00000 264 -1.6728 1.00000 265 -1.6614 1.00000 266 -1.6397 1.00000 267 -1.5597 1.00000 268 -1.5350 1.00000 269 -1.5309 1.00000 270 -1.5176 1.00000 271 -1.5132 1.00000 272 -1.5118 1.00000 273 -1.4762 1.00000 274 -1.4496 1.00000 275 -1.4456 1.00000 276 -1.4303 1.00000 277 -1.4216 1.00000 278 -1.4151 1.00000 279 -1.4123 1.00000 280 -1.4007 1.00000 281 -1.3868 1.00000 282 -1.3823 1.00000 283 -1.3534 1.00000 284 -1.3429 1.00000 285 -1.3199 1.00000 286 -1.3018 1.00000 287 -1.2986 1.00000 288 -1.2616 1.00000 289 -1.2421 1.00000 290 -1.2299 1.00000 291 -1.2276 1.00000 292 -1.1664 1.00000 293 -1.1645 1.00000 294 -1.1597 1.00000 295 -1.1549 1.00000 296 -1.1306 1.00000 297 -1.0997 1.00000 298 -0.9990 1.00000 299 -0.9874 1.00000 300 -0.9690 1.00000 301 -0.9512 1.00000 302 -0.9377 1.00000 303 -0.9343 1.00000 304 -0.9064 1.00000 305 -0.8884 1.00000 306 -0.8669 1.00000 307 -0.8337 1.00000 308 -0.8237 1.00000 309 -0.8018 1.00000 310 -0.7609 1.00000 311 -0.7489 1.00000 312 -0.7480 1.00000 313 -0.7257 1.00000 314 -0.7000 1.00000 315 -0.6803 1.00000 316 -0.6776 1.00000 317 -0.6308 1.00000 318 -0.6273 1.00000 319 -0.6234 1.00000 320 -0.6188 1.00000 321 -0.5689 1.00000 322 -0.5638 1.00000 323 -0.5317 1.00000 324 -0.5225 1.00000 325 -0.5063 1.00000 326 -0.4987 1.00000 327 -0.4941 1.00000 328 -0.4895 1.00000 329 -0.4783 1.00001 330 -0.4500 1.00033 331 -0.4454 1.00052 332 -0.4419 1.00074 333 -0.4399 1.00089 334 -0.4185 1.00513 335 -0.4142 1.00690 336 -0.3694 1.03448 337 -0.3260 0.72779 338 -0.3045 0.37597 339 -0.2932 0.20538 340 -0.2879 0.13996 341 -0.2453 -0.03389 342 -0.2383 -0.02885 343 -0.2349 -0.02582 344 -0.2321 -0.02319 345 -0.2246 -0.01655 346 -0.2180 -0.01157 347 -0.2072 -0.00582 348 -0.2039 -0.00460 349 -0.0759 -0.00000 350 -0.0565 -0.00000 351 -0.0395 -0.00000 352 -0.0167 -0.00000 353 -0.0032 -0.00000 354 0.0110 -0.00000 355 0.0224 -0.00000 356 0.0256 -0.00000 357 0.2306 -0.00000 358 0.3420 -0.00000 359 0.3537 -0.00000 360 0.3567 -0.00000 361 0.4603 -0.00000 362 0.5099 -0.00000 363 0.5239 -0.00000 364 0.5347 -0.00000 365 0.6378 -0.00000 366 1.1749 0.00000 367 1.2880 0.00000 368 1.2912 0.00000 369 1.3613 0.00000 370 1.4711 0.00000 371 1.5668 0.00000 372 1.6262 0.00000 373 1.6581 0.00000 374 1.6605 0.00000 375 1.7544 0.00000 376 1.8815 0.00000 377 1.9779 0.00000 378 1.9836 0.00000 379 2.1575 0.00000 380 2.1641 0.00000 381 2.5188 0.00000 382 2.6574 0.00000 383 2.6679 0.00000 384 2.7103 0.00000 385 2.7240 0.00000 386 2.8617 0.00000 387 3.0057 0.00000 388 3.2044 0.00000 389 3.2070 0.00000 390 3.2395 0.00000 391 3.2709 0.00000 392 3.6682 0.00000 393 3.7286 0.00000 394 3.8011 0.00000 395 3.8503 0.00000 396 3.9467 0.00000 397 3.9812 0.00000 398 4.0100 0.00000 399 4.1220 0.00000 400 4.1563 0.00000 401 4.5830 0.00000 402 4.9238 0.00000 403 4.9401 0.00000 404 4.9977 0.00000 405 5.1170 0.00000 406 5.1623 0.00000 407 5.1994 0.00000 408 5.2862 0.00000 409 5.3303 0.00000 410 5.3664 0.00000 411 5.3862 0.00000 412 5.4562 0.00000 413 5.6132 0.00000 414 5.6510 0.00000 415 5.6958 0.00000 416 5.7328 0.00000 417 5.8075 0.00000 418 5.8503 0.00000 419 5.8660 0.00000 420 5.8748 0.00000 421 5.8806 0.00000 422 5.8952 0.00000 423 5.9185 0.00000 424 5.9860 0.00000 425 6.0074 0.00000 426 6.0666 0.00000 427 6.2044 0.00000 428 6.3284 0.00000 429 6.3950 0.00000 430 6.4195 0.00000 431 6.5188 0.00000 432 6.5671 0.00000 433 6.6047 0.00000 434 6.6211 0.00000 435 6.6650 0.00000 436 6.6717 0.00000 437 6.6882 0.00000 438 6.7416 0.00000 439 6.7881 0.00000 440 6.8114 0.00000 441 6.8658 0.00000 442 6.9886 0.00000 443 7.0660 0.00000 444 7.1938 0.00000 445 7.2451 0.00000 446 7.3545 0.00000 447 7.6953 0.00000 448 8.7082 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3855 1.00000 2 -22.6657 1.00000 3 -21.6607 1.00000 4 -20.6625 1.00000 5 -10.3477 1.00000 6 -10.1648 1.00000 7 -9.6625 1.00000 8 -9.2354 1.00000 9 -9.2325 1.00000 10 -9.2222 1.00000 11 -7.9532 1.00000 12 -7.9016 1.00000 13 -7.8965 1.00000 14 -7.7896 1.00000 15 -7.5398 1.00000 16 -7.5309 1.00000 17 -7.5244 1.00000 18 -7.1149 1.00000 19 -7.0627 1.00000 20 -7.0587 1.00000 21 -7.0547 1.00000 22 -7.0487 1.00000 23 -7.0410 1.00000 24 -6.9678 1.00000 25 -6.7789 1.00000 26 -6.7770 1.00000 27 -6.7691 1.00000 28 -6.7577 1.00000 29 -6.7502 1.00000 30 -6.7329 1.00000 31 -6.6990 1.00000 32 -6.6941 1.00000 33 -6.6924 1.00000 34 -6.6890 1.00000 35 -6.6876 1.00000 36 -6.6806 1.00000 37 -6.5631 1.00000 38 -6.5588 1.00000 39 -6.5526 1.00000 40 -6.5466 1.00000 41 -6.5394 1.00000 42 -6.5378 1.00000 43 -6.4965 1.00000 44 -6.4930 1.00000 45 -6.4845 1.00000 46 -6.2923 1.00000 47 -6.2533 1.00000 48 -6.2482 1.00000 49 -6.2459 1.00000 50 -6.2393 1.00000 51 -6.2361 1.00000 52 -6.2316 1.00000 53 -6.1266 1.00000 54 -6.1184 1.00000 55 -6.1124 1.00000 56 -6.0996 1.00000 57 -6.0642 1.00000 58 -6.0621 1.00000 59 -6.0597 1.00000 60 -6.0583 1.00000 61 -6.0568 1.00000 62 -6.0457 1.00000 63 -5.8712 1.00000 64 -5.7797 1.00000 65 -5.7651 1.00000 66 -5.7580 1.00000 67 -5.7533 1.00000 68 -5.7505 1.00000 69 -5.7494 1.00000 70 -5.7445 1.00000 71 -5.7419 1.00000 72 -5.7162 1.00000 73 -5.7035 1.00000 74 -5.6993 1.00000 75 -5.6704 1.00000 76 -5.6283 1.00000 77 -5.6260 1.00000 78 -5.6218 1.00000 79 -5.5926 1.00000 80 -5.5898 1.00000 81 -5.5831 1.00000 82 -5.4946 1.00000 83 -5.4915 1.00000 84 -5.4726 1.00000 85 -5.2834 1.00000 86 -5.2706 1.00000 87 -5.2642 1.00000 88 -5.1929 1.00000 89 -5.1491 1.00000 90 -5.1469 1.00000 91 -5.1425 1.00000 92 -5.1401 1.00000 93 -5.1386 1.00000 94 -5.1348 1.00000 95 -5.1274 1.00000 96 -5.1192 1.00000 97 -5.1117 1.00000 98 -5.0751 1.00000 99 -4.9908 1.00000 100 -4.9827 1.00000 101 -4.9804 1.00000 102 -4.8991 1.00000 103 -4.8796 1.00000 104 -4.7981 1.00000 105 -4.7923 1.00000 106 -4.7886 1.00000 107 -4.7735 1.00000 108 -4.7652 1.00000 109 -4.7581 1.00000 110 -4.7225 1.00000 111 -4.6266 1.00000 112 -4.6242 1.00000 113 -4.6074 1.00000 114 -4.5101 1.00000 115 -4.5040 1.00000 116 -4.4855 1.00000 117 -4.4345 1.00000 118 -4.4084 1.00000 119 -4.4055 1.00000 120 -4.4028 1.00000 121 -4.3998 1.00000 122 -4.3967 1.00000 123 -4.3936 1.00000 124 -4.3905 1.00000 125 -4.3888 1.00000 126 -4.3835 1.00000 127 -4.3818 1.00000 128 -4.3796 1.00000 129 -4.3265 1.00000 130 -4.1237 1.00000 131 -4.0978 1.00000 132 -4.0929 1.00000 133 -4.0783 1.00000 134 -4.0768 1.00000 135 -4.0704 1.00000 136 -4.0630 1.00000 137 -4.0596 1.00000 138 -4.0427 1.00000 139 -4.0295 1.00000 140 -4.0035 1.00000 141 -3.9283 1.00000 142 -3.9242 1.00000 143 -3.9151 1.00000 144 -3.9122 1.00000 145 -3.9054 1.00000 146 -3.9033 1.00000 147 -3.8359 1.00000 148 -3.8311 1.00000 149 -3.8300 1.00000 150 -3.8260 1.00000 151 -3.8250 1.00000 152 -3.8233 1.00000 153 -3.8131 1.00000 154 -3.8003 1.00000 155 -3.7953 1.00000 156 -3.7621 1.00000 157 -3.7521 1.00000 158 -3.7467 1.00000 159 -3.7452 1.00000 160 -3.7297 1.00000 161 -3.7234 1.00000 162 -3.6837 1.00000 163 -3.6723 1.00000 164 -3.6614 1.00000 165 -3.6027 1.00000 166 -3.5999 1.00000 167 -3.5623 1.00000 168 -3.5423 1.00000 169 -3.5383 1.00000 170 -3.5345 1.00000 171 -3.5329 1.00000 172 -3.5273 1.00000 173 -3.5239 1.00000 174 -3.5211 1.00000 175 -3.5170 1.00000 176 -3.5102 1.00000 177 -3.4981 1.00000 178 -3.4951 1.00000 179 -3.4802 1.00000 180 -3.4395 1.00000 181 -3.4373 1.00000 182 -3.4338 1.00000 183 -3.3890 1.00000 184 -3.3835 1.00000 185 -3.3715 1.00000 186 -3.3599 1.00000 187 -3.3571 1.00000 188 -3.3431 1.00000 189 -3.3037 1.00000 190 -3.2958 1.00000 191 -3.2694 1.00000 192 -3.2344 1.00000 193 -3.2167 1.00000 194 -3.2004 1.00000 195 -3.1941 1.00000 196 -3.1836 1.00000 197 -3.1036 1.00000 198 -3.0987 1.00000 199 -3.0965 1.00000 200 -3.0902 1.00000 201 -3.0836 1.00000 202 -3.0645 1.00000 203 -3.0301 1.00000 204 -3.0182 1.00000 205 -2.9925 1.00000 206 -2.9471 1.00000 207 -2.9291 1.00000 208 -2.9250 1.00000 209 -2.8305 1.00000 210 -2.8011 1.00000 211 -2.7954 1.00000 212 -2.7756 1.00000 213 -2.5489 1.00000 214 -2.5395 1.00000 215 -2.5252 1.00000 216 -2.4835 1.00000 217 -2.4764 1.00000 218 -2.4742 1.00000 219 -2.4676 1.00000 220 -2.4634 1.00000 221 -2.4585 1.00000 222 -2.4287 1.00000 223 -2.4221 1.00000 224 -2.4123 1.00000 225 -2.3720 1.00000 226 -2.3621 1.00000 227 -2.3539 1.00000 228 -2.3353 1.00000 229 -2.3266 1.00000 230 -2.3191 1.00000 231 -2.3101 1.00000 232 -2.3063 1.00000 233 -2.2986 1.00000 234 -2.2869 1.00000 235 -2.2770 1.00000 236 -2.2644 1.00000 237 -2.2597 1.00000 238 -2.1920 1.00000 239 -2.1859 1.00000 240 -2.1777 1.00000 241 -2.1694 1.00000 242 -2.1682 1.00000 243 -2.1650 1.00000 244 -2.1549 1.00000 245 -2.1395 1.00000 246 -2.0994 1.00000 247 -2.0427 1.00000 248 -2.0403 1.00000 249 -2.0313 1.00000 250 -2.0263 1.00000 251 -2.0234 1.00000 252 -2.0125 1.00000 253 -1.9990 1.00000 254 -1.9783 1.00000 255 -1.9725 1.00000 256 -1.9531 1.00000 257 -1.9515 1.00000 258 -1.9304 1.00000 259 -1.9254 1.00000 260 -1.9204 1.00000 261 -1.7157 1.00000 262 -1.6909 1.00000 263 -1.6733 1.00000 264 -1.5810 1.00000 265 -1.5756 1.00000 266 -1.5712 1.00000 267 -1.5378 1.00000 268 -1.5278 1.00000 269 -1.5212 1.00000 270 -1.5166 1.00000 271 -1.5132 1.00000 272 -1.4875 1.00000 273 -1.4498 1.00000 274 -1.4229 1.00000 275 -1.4090 1.00000 276 -1.3908 1.00000 277 -1.3163 1.00000 278 -1.3057 1.00000 279 -1.2988 1.00000 280 -1.2949 1.00000 281 -1.2899 1.00000 282 -1.2848 1.00000 283 -1.2822 1.00000 284 -1.2715 1.00000 285 -1.2429 1.00000 286 -1.1980 1.00000 287 -1.1777 1.00000 288 -1.1638 1.00000 289 -1.1556 1.00000 290 -1.1504 1.00000 291 -1.1436 1.00000 292 -1.1317 1.00000 293 -1.1225 1.00000 294 -1.1196 1.00000 295 -1.1178 1.00000 296 -1.1123 1.00000 297 -1.0982 1.00000 298 -1.0895 1.00000 299 -1.0874 1.00000 300 -1.0803 1.00000 301 -1.0413 1.00000 302 -1.0263 1.00000 303 -0.9959 1.00000 304 -0.9212 1.00000 305 -0.8571 1.00000 306 -0.8480 1.00000 307 -0.8384 1.00000 308 -0.8255 1.00000 309 -0.8215 1.00000 310 -0.7737 1.00000 311 -0.7372 1.00000 312 -0.7295 1.00000 313 -0.7208 1.00000 314 -0.6594 1.00000 315 -0.6481 1.00000 316 -0.6454 1.00000 317 -0.6413 1.00000 318 -0.6368 1.00000 319 -0.6188 1.00000 320 -0.6168 1.00000 321 -0.6079 1.00000 322 -0.5910 1.00000 323 -0.5557 1.00000 324 -0.5477 1.00000 325 -0.5434 1.00000 326 -0.5395 1.00000 327 -0.5326 1.00000 328 -0.5242 1.00000 329 -0.5177 1.00000 330 -0.5122 1.00000 331 -0.5008 1.00000 332 -0.4968 1.00000 333 -0.4944 1.00000 334 -0.4903 1.00000 335 -0.4867 1.00000 336 -0.4779 1.00001 337 -0.4742 1.00002 338 -0.4710 1.00003 339 -0.4685 1.00004 340 -0.4452 1.00054 341 -0.4372 1.00114 342 -0.4309 1.00195 343 -0.3219 0.66475 344 -0.2088 -0.00647 345 -0.2014 -0.00382 346 -0.1993 -0.00326 347 -0.1926 -0.00189 348 -0.1892 -0.00141 349 -0.1706 -0.00024 350 -0.1459 -0.00001 351 -0.1449 -0.00001 352 -0.1083 -0.00000 353 0.1204 -0.00000 354 0.1231 -0.00000 355 0.1377 -0.00000 356 0.1415 -0.00000 357 0.1424 -0.00000 358 0.1490 -0.00000 359 0.3441 -0.00000 360 0.3540 -0.00000 361 0.3631 -0.00000 362 0.3668 -0.00000 363 0.3708 -0.00000 364 0.3720 -0.00000 365 0.4823 -0.00000 366 0.5003 -0.00000 367 0.5700 -0.00000 368 0.8883 -0.00000 369 0.9064 -0.00000 370 1.0151 -0.00000 371 1.3983 0.00000 372 1.4096 0.00000 373 1.4189 0.00000 374 1.4303 0.00000 375 1.4339 0.00000 376 1.5849 0.00000 377 2.3376 0.00000 378 2.4547 0.00000 379 2.4945 0.00000 380 2.5539 0.00000 381 2.5860 0.00000 382 2.6671 0.00000 383 2.7750 0.00000 384 2.9746 0.00000 385 2.9785 0.00000 386 2.9807 0.00000 387 3.4433 0.00000 388 3.4482 0.00000 389 3.4562 0.00000 390 3.6695 0.00000 391 3.6820 0.00000 392 3.7005 0.00000 393 3.7215 0.00000 394 3.7290 0.00000 395 3.8630 0.00000 396 3.9092 0.00000 397 3.9185 0.00000 398 3.9304 0.00000 399 4.3198 0.00000 400 4.3287 0.00000 401 4.3394 0.00000 402 4.5712 0.00000 403 4.6031 0.00000 404 4.6263 0.00000 405 4.6436 0.00000 406 4.8534 0.00000 407 5.0609 0.00000 408 5.1958 0.00000 409 5.2896 0.00000 410 5.3293 0.00000 411 5.4137 0.00000 412 5.5773 0.00000 413 5.6827 0.00000 414 5.6970 0.00000 415 5.7166 0.00000 416 5.7465 0.00000 417 5.7958 0.00000 418 5.8374 0.00000 419 5.8919 0.00000 420 5.9183 0.00000 421 5.9661 0.00000 422 6.0876 0.00000 423 6.1443 0.00000 424 6.2182 0.00000 425 6.2943 0.00000 426 6.3264 0.00000 427 6.3562 0.00000 428 6.3818 0.00000 429 6.4166 0.00000 430 6.4256 0.00000 431 6.4643 0.00000 432 6.5047 0.00000 433 6.5141 0.00000 434 6.5284 0.00000 435 6.5564 0.00000 436 6.6224 0.00000 437 6.7071 0.00000 438 6.7376 0.00000 439 6.8550 0.00000 440 6.8789 0.00000 441 6.9194 0.00000 442 7.0798 0.00000 443 7.4538 0.00000 444 7.4785 0.00000 445 7.6331 0.00000 446 7.7826 0.00000 447 7.8972 0.00000 448 7.9001 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 -6.741 0.000 -0.001 -0.012 0.000 -6.836 0.000 -0.001 0.000 -6.628 -0.000 0.001 -0.012 0.000 -6.726 -0.000 -0.001 -0.000 -6.618 0.000 0.001 -0.001 -0.000 -6.717 -0.012 0.001 0.000 -6.629 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.741 0.000 -0.012 0.001 -6.836 0.000 -0.001 -0.012 0.000 -6.916 0.000 -0.001 0.000 -6.726 -0.000 0.001 -0.012 0.000 -6.809 -0.000 -0.001 -0.000 -6.717 0.000 0.001 -0.001 -0.000 -6.800 -0.012 0.001 0.000 -6.728 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.836 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.741 0.000 -0.001 -0.012 0.000 -6.836 0.000 -0.001 0.000 -6.628 -0.000 0.001 -0.012 0.000 -6.726 -0.000 -0.001 -0.000 -6.618 0.000 0.001 -0.001 -0.000 -6.717 -0.012 0.001 0.000 -6.629 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.741 0.000 -0.012 0.001 -6.836 0.000 -0.001 -0.012 0.000 -6.916 0.000 -0.001 0.000 -6.726 -0.000 0.001 -0.012 0.000 -6.809 -0.000 -0.001 -0.000 -6.717 0.000 0.001 -0.001 -0.000 -6.800 -0.012 0.001 0.000 -6.728 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.836 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.221 0.005 -0.004 -0.249 0.004 -2.180 -0.004 0.003 0.056 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.058 -0.003 0.010 -0.247 -0.004 -2.283 0.002 -0.007 0.063 -0.001 0.000 -0.282 0.001 0.000 0.017 -0.004 -0.003 4.458 -0.003 0.004 0.003 0.002 -2.873 0.002 -0.003 0.827 -0.133 -0.000 -0.350 0.001 -0.000 -0.249 0.010 -0.003 4.039 0.007 0.065 -0.007 0.002 -2.270 -0.005 0.000 -0.001 0.000 0.000 -0.282 0.000 0.004 -0.247 0.004 0.007 3.223 -0.003 0.055 -0.003 -0.005 -2.181 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.180 -0.004 0.003 0.065 -0.003 2.774 0.003 -0.002 0.075 0.002 -0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.283 0.002 -0.007 0.055 0.003 2.332 -0.001 0.005 0.076 0.000 -0.000 0.268 -0.000 -0.000 -0.018 0.003 0.002 -2.873 0.002 -0.003 -0.002 -0.001 3.067 -0.001 0.002 -0.713 0.091 0.000 0.402 -0.001 -0.000 0.056 -0.007 0.002 -2.270 -0.005 0.075 0.005 -0.001 2.323 0.003 0.000 0.000 -0.000 -0.000 0.268 -0.000 -0.003 0.063 -0.003 -0.005 -2.181 0.002 0.076 0.002 0.003 2.775 -0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.001 0.827 0.000 -0.001 -0.000 0.000 -0.713 0.000 -0.000 2.345 -0.480 -0.000 0.199 0.000 -0.000 -0.001 0.000 -0.133 -0.001 0.001 -0.000 -0.000 0.091 0.000 0.000 -0.480 0.121 -0.000 -0.071 0.000 0.000 0.000 -0.282 -0.000 0.000 -0.052 -0.000 0.268 0.000 -0.000 0.052 -0.000 -0.000 0.283 0.000 0.000 -0.015 0.000 0.001 -0.350 0.000 -0.001 -0.000 -0.000 0.402 -0.000 0.000 0.199 -0.071 0.000 0.159 -0.000 -0.000 -0.052 0.000 0.001 -0.282 0.000 0.052 -0.000 -0.001 0.268 -0.000 0.000 0.000 0.000 -0.000 0.283 0.000 -0.000 0.017 -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 0.010 -0.000 0.000 0.000 -0.000 -0.021 0.000 -0.000 -0.017 0.006 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.017 -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) -37.67563 E6 (eV) : -19.9062 E8 (eV) : -17.7695 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385619.65458384837.77948************ -217.90414 361.54202 159.12449 Hartree395757.77095395154.05153************ -80.36953 232.61215 189.86305 E(xc) -2992.01147 -2992.78153 -3011.32572 -0.52967 0.46567 -0.17667 Local ************************799284.50523 268.65080 -585.21217 -360.70660 n-local 312.16290 311.36673 249.49554 -0.84119 1.01622 -1.09649 augment 3336.31314 3337.52049 3448.99052 1.35401 -0.90873 0.67135 Kinetic 9860.37122 9867.30314 10171.61291 28.63755 -8.07246 12.49103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64502 -39.58033 -26.56832 -0.00064 -0.01922 -0.03445 ------------------------------------------------------------------------------------- Total -61.62803 -60.54676 10.27331 -1.00281 1.42348 0.13571 in kB -31.92683 -31.36667 5.32216 -0.51951 0.73744 0.07031 external pressure = -19.32 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.365E+00 -.152E+00 0.287E+04 0.369E+00 0.155E+00 -.287E+04 -.115E-01 0.370E-02 -.117E+01 0.188E-03 0.401E-04 -.195E-02 -.995E-01 -.935E-01 0.287E+04 0.966E-01 0.102E+00 -.287E+04 0.967E-03 -.122E-01 -.117E+01 0.801E-04 0.323E-03 -.182E-02 -.497E+00 -.555E+00 0.287E+04 0.491E+00 0.555E+00 -.287E+04 0.106E-01 0.677E-02 -.117E+01 -.116E-03 -.679E-06 -.189E-02 -.181E+00 -.501E+00 0.287E+04 0.180E+00 0.507E+00 -.287E+04 0.432E-04 -.194E-02 -.123E+01 -.153E-03 0.242E-03 -.183E-02 -.254E+00 0.145E-01 0.287E+04 0.251E+00 -.339E-01 -.287E+04 -.991E-02 0.156E-01 -.119E+01 0.423E-04 -.190E-03 -.194E-02 -.616E+00 -.595E-01 0.287E+04 0.557E+00 0.360E-01 -.287E+04 0.323E-01 0.148E-01 -.122E+01 -.835E-04 -.103E-03 -.183E-02 -.783E+00 -.559E-01 0.287E+04 0.778E+00 0.556E-01 -.287E+04 0.185E-02 -.631E-03 -.123E+01 -.226E-04 -.356E-03 -.189E-02 0.144E+00 -.757E-01 0.287E+04 -.161E+00 0.920E-01 -.287E+04 0.631E-02 -.185E-01 -.119E+01 -.188E-04 -.589E-05 -.180E-02 0.109E+00 0.975E-01 0.287E+04 -.110E+00 -.499E-01 -.287E+04 -.923E-03 -.211E-01 -.122E+01 -.865E-04 0.201E-03 -.175E-02 0.406E+00 0.156E+00 0.287E+04 -.394E+00 -.129E+00 -.287E+04 -.170E-01 -.851E-02 -.120E+01 0.712E-04 0.124E-03 -.186E-02 0.166E+00 0.364E+00 0.287E+04 -.166E+00 -.358E+00 -.287E+04 -.513E-03 -.113E-02 -.124E+01 0.160E-03 0.294E-03 -.175E-02 0.450E+00 -.272E+00 0.287E+04 -.468E+00 0.286E+00 -.287E+04 0.197E-01 0.166E-02 -.120E+01 -.144E-03 0.699E-04 -.180E-02 -.894E-01 0.481E+00 0.287E+04 0.129E+00 -.499E+00 -.287E+04 -.190E-01 0.939E-02 -.121E+01 -.650E-04 -.129E-03 -.171E-02 0.224E+00 0.113E+00 0.287E+04 -.222E+00 -.128E+00 -.287E+04 0.109E-01 0.149E-01 -.119E+01 -.577E-04 -.347E-03 -.174E-02 0.550E+00 0.449E+00 0.287E+04 -.525E+00 -.445E+00 -.287E+04 -.153E-01 -.122E-01 -.120E+01 0.167E-03 -.196E-04 -.169E-02 0.807E+00 0.172E+00 0.287E+04 -.807E+00 -.167E+00 -.287E+04 -.275E-02 -.245E-02 -.113E+01 0.378E-04 -.146E-03 -.183E-02 0.650E+00 0.202E+00 0.105E+04 -.654E+00 -.219E+00 -.105E+04 -.407E-02 -.116E-01 -.205E+00 0.224E-03 0.376E-03 -.521E-02 -.199E+01 -.757E+00 0.105E+04 0.201E+01 0.763E+00 -.105E+04 -.626E-02 0.507E-02 -.190E+00 -.106E-04 -.162E-03 -.532E-02 -.182E+01 -.131E+01 0.105E+04 0.181E+01 0.132E+01 -.105E+04 0.768E-02 -.178E-01 -.140E+00 0.144E-04 0.229E-03 -.513E-02 0.184E+01 0.810E+00 0.105E+04 -.183E+01 -.821E+00 -.105E+04 0.505E-01 -.393E-01 -.460E-01 0.192E-03 -.232E-04 -.532E-02 0.610E+00 0.190E+01 0.105E+04 -.641E+00 -.188E+01 -.105E+04 0.976E-02 -.255E-01 -.200E+00 0.237E-03 0.335E-03 -.514E-02 0.329E+01 0.123E+01 0.105E+04 -.329E+01 -.120E+01 -.105E+04 -.190E-01 0.302E-01 -.688E-01 0.276E-03 -.153E-03 -.521E-02 -.204E+00 -.455E+00 0.105E+04 0.220E+00 0.487E+00 -.105E+04 0.639E-02 -.333E-01 -.201E+00 0.469E-04 0.172E-03 -.527E-02 -.212E+01 -.610E+00 0.105E+04 0.219E+01 0.657E+00 -.105E+04 0.266E-01 -.521E-03 -.174E+00 0.161E-04 -.200E-03 -.542E-02 -.265E+01 -.121E+01 0.106E+04 0.264E+01 0.123E+01 -.106E+04 0.196E-01 -.890E-02 -.213E+00 -.245E-03 -.335E-03 -.507E-02 -.895E+00 -.301E+01 0.105E+04 0.900E+00 0.299E+01 -.105E+04 0.127E-01 0.134E-01 -.226E+00 -.206E-03 0.692E-04 -.513E-02 0.273E+01 -.194E+00 0.106E+04 -.275E+01 0.185E+00 -.106E+04 -.394E-01 -.284E-01 -.812E-01 0.642E-04 -.193E-03 -.509E-02 0.193E+01 0.360E+00 0.105E+04 -.193E+01 -.407E+00 -.105E+04 0.426E-02 -.375E-01 -.192E+00 -.327E-04 0.211E-03 -.517E-02 -.296E+01 0.220E+01 0.105E+04 0.295E+01 -.219E+01 -.105E+04 0.303E-01 -.475E-01 -.231E+00 -.281E-03 -.310E-03 -.523E-02 -.507E+00 0.130E+01 0.105E+04 0.502E+00 -.128E+01 -.105E+04 0.253E-01 -.595E-02 -.204E+00 -.742E-04 0.178E-03 -.513E-02 0.154E+01 0.219E+01 0.106E+04 -.160E+01 -.216E+01 -.105E+04 -.105E-01 -.497E-02 -.198E+00 -.106E-04 -.227E-03 -.509E-02 -.568E-01 -.139E+01 0.105E+04 0.689E-01 0.140E+01 -.105E+04 -.164E-01 0.273E-02 -.213E+00 -.209E-03 0.318E-04 -.529E-02 0.241E+01 0.117E+02 -.759E+03 -.264E+01 -.116E+02 0.759E+03 0.223E+00 -.118E+00 0.929E-01 0.336E-03 -.220E-03 -.479E-02 0.111E+02 -.111E+02 -.772E+03 -.111E+02 0.109E+02 0.772E+03 0.162E-02 0.180E+00 0.168E+00 0.206E-03 0.100E-03 -.476E-02 0.147E+02 0.747E+01 -.786E+03 -.144E+02 -.731E+01 0.786E+03 -.269E+00 -.163E+00 0.337E-01 0.268E-03 -.126E-03 -.486E-02 0.543E+01 -.447E+01 -.779E+03 -.541E+01 0.447E+01 0.779E+03 -.243E-01 -.248E-02 0.422E+00 0.137E-03 0.203E-03 -.471E-02 -.187E+01 0.134E+02 -.776E+03 0.191E+01 -.133E+02 0.775E+03 -.465E-01 -.289E-01 0.515E+00 0.126E-03 0.161E-03 -.479E-02 -.617E+00 -.691E-01 -.788E+03 0.632E+00 0.675E-01 0.788E+03 -.881E-02 0.832E-02 0.446E+00 0.206E-03 0.397E-03 -.475E-02 0.408E+01 0.104E+02 -.777E+03 -.408E+01 -.104E+02 0.777E+03 -.280E-02 -.176E-02 0.421E+00 0.373E-03 0.959E-04 -.490E-02 0.470E+01 -.438E+01 -.781E+03 -.465E+01 0.437E+01 0.781E+03 -.449E-01 0.994E-02 0.515E+00 0.610E-04 0.376E-03 -.478E-02 -.106E+02 -.696E+01 -.779E+03 0.106E+02 0.695E+01 0.778E+03 0.105E-01 -.501E-02 0.433E+00 -.240E-03 -.903E-04 -.465E-02 -.124E+02 0.825E+01 -.757E+03 0.124E+02 -.831E+01 0.756E+03 0.643E-02 0.618E-01 0.521E+00 -.325E-03 -.335E-03 -.472E-02 -.589E+01 -.116E+02 -.751E+03 0.587E+01 0.116E+02 0.751E+03 0.172E-01 -.867E-02 0.391E+00 -.102E-03 -.244E-03 -.469E-02 -.371E+01 0.359E+01 -.778E+03 0.374E+01 -.363E+01 0.778E+03 -.349E-01 0.298E-01 0.517E+00 -.274E-03 -.241E-03 -.480E-02 -.519E+01 -.806E+01 -.784E+03 0.519E+01 0.804E+01 0.783E+03 -.941E-02 0.236E-01 0.438E+00 -.361E-04 0.407E-04 -.479E-02 0.167E+01 0.110E+01 -.783E+03 -.171E+01 -.106E+01 0.782E+03 0.341E-01 -.343E-01 0.507E+00 -.957E-04 -.841E-04 -.494E-02 0.106E+01 -.126E+02 -.774E+03 -.112E+01 0.126E+02 0.773E+03 0.619E-01 -.121E-01 0.533E+00 -.231E-03 0.275E-04 -.484E-02 -.397E+01 0.394E+01 -.791E+03 0.396E+01 -.395E+01 0.791E+03 0.139E-01 0.108E-01 0.363E+00 -.405E-03 -.600E-04 -.479E-02 -.377E+02 0.203E+02 -.243E+04 0.382E+02 -.203E+02 0.243E+04 -.503E+00 0.683E-01 0.748E+00 0.286E-04 -.214E-03 -.143E-02 0.447E+01 0.771E+02 -.256E+04 -.428E+01 -.775E+02 0.256E+04 -.206E+00 0.362E+00 0.975E+00 0.372E-03 0.617E-04 -.152E-02 0.579E+02 0.192E+02 -.244E+04 -.580E+02 -.193E+02 0.244E+04 0.115E+00 0.109E+00 0.195E+01 0.333E-03 0.313E-05 -.117E-02 -.312E+02 0.519E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.157E-02 0.226E-01 0.697E+00 -.214E-03 -.347E-05 -.151E-02 0.103E+02 -.807E+02 -.253E+04 -.101E+02 0.811E+02 0.253E+04 -.190E+00 -.417E+00 0.806E+00 0.187E-04 -.103E-03 -.132E-02 0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.169E-01 0.152E-01 0.923E+00 -.229E-03 0.950E-04 -.148E-02 0.420E+02 -.470E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.254E+00 0.729E+00 0.109E-03 0.216E-03 -.132E-02 0.151E+01 0.116E+02 -.263E+04 -.151E+01 -.116E+02 0.263E+04 -.783E-02 0.231E-01 0.940E+00 0.154E-03 0.287E-03 -.152E-02 0.318E+02 0.403E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 0.199E-03 -.258E-04 -.135E-02 0.353E+02 0.671E+01 -.260E+04 -.357E+02 -.670E+01 0.259E+04 0.396E+00 -.191E-01 0.106E+01 -.252E-04 0.597E-04 -.120E-02 -.611E+01 0.164E+02 -.263E+04 0.610E+01 -.164E+02 0.263E+04 0.176E-02 -.625E-02 0.972E+00 -.362E-03 -.807E-04 -.136E-02 -.517E+02 0.991E+01 -.258E+04 0.518E+02 -.990E+01 0.258E+04 -.638E-01 -.658E-02 0.827E+00 -.349E-03 -.145E-03 -.123E-02 -.552E+01 0.251E+01 -.263E+04 0.552E+01 -.258E+01 0.263E+04 -.283E-02 0.686E-01 0.981E+00 0.186E-03 0.843E-04 -.137E-02 -.431E+02 -.549E+02 -.257E+04 0.431E+02 0.548E+02 0.257E+04 -.866E-02 0.189E-01 0.573E+00 -.135E-03 -.196E-03 -.121E-02 -.777E+00 -.311E+02 -.262E+04 0.804E+00 0.311E+02 0.262E+04 -.254E-01 0.284E-01 0.947E+00 -.112E-03 -.130E-03 -.131E-02 -.106E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.375E-01 -.936E-03 0.975E+00 0.670E-05 0.943E-04 -.121E-02 -.440E+02 0.917E+02 -.267E+03 0.478E+02 -.991E+02 0.265E+03 -.362E+01 0.716E+01 0.191E+01 0.366E-05 0.255E-04 0.121E-03 -.444E+02 -.643E+02 -.243E+03 0.481E+02 0.701E+02 0.238E+03 -.349E+01 -.549E+01 0.472E+01 0.169E-05 -.889E-05 0.139E-03 -.354E+02 0.882E+00 -.314E+03 0.417E+02 -.513E+00 0.316E+03 -.673E+01 -.383E+00 -.190E+01 0.537E-04 0.926E-05 0.130E-03 0.559E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.179E-04 0.198E-04 0.123E-03 0.973E+01 0.332E+02 -.166E+04 -.380E+02 -.266E+02 0.169E+04 0.277E+02 -.663E+01 -.273E+02 0.941E-04 0.662E-04 0.788E-03 0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.559E+01 0.196E-03 0.384E-04 0.814E-03 -.332E+03 0.418E+02 -.145E+04 0.383E+03 -.473E+02 0.144E+04 -.494E+02 0.620E+01 0.556E+01 -.965E-04 0.102E-03 0.671E-03 0.144E+03 -.241E+03 -.144E+04 -.169E+03 0.283E+03 0.147E+04 0.245E+02 -.391E+02 -.236E+02 0.118E-03 -.492E-04 0.683E-03 0.915E+02 0.150E+03 -.145E+04 -.976E+02 -.160E+03 0.145E+04 0.605E+01 0.690E+01 -.281E+01 0.574E-04 0.125E-03 0.707E-03 ----------------------------------------------------------------------------------------------- -.152E+02 0.114E+01 0.401E+02 0.185E-12 0.512E-12 -.296E-11 0.152E+02 -.114E+01 -.399E+02 0.430E-03 0.327E-03 -.206E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08687 6.40108 29.05128 -0.007326 0.007050 -0.223735 9.70104 8.80140 29.05127 -0.001768 -0.003215 -0.225907 8.31522 6.40108 29.05129 0.004603 0.006872 -0.221230 6.92932 8.80145 29.05109 -0.001952 0.003839 -0.256352 12.47272 4.00064 29.05133 -0.013227 -0.004033 -0.220021 11.08679 1.60024 29.05109 -0.026732 -0.008970 -0.259320 9.70104 4.00064 29.05111 -0.002777 -0.001353 -0.254758 2.77169 1.60027 29.05132 -0.011203 -0.002378 -0.222044 15.24449 8.80156 29.05113 -0.002846 0.026794 -0.250972 13.85861 6.40113 29.05132 -0.005585 0.018950 -0.220934 12.47278 8.80145 29.05112 -0.000118 0.004942 -0.252874 5.54347 6.40112 29.05132 0.001658 0.015888 -0.218455 8.31529 1.60023 29.05110 0.020477 -0.008951 -0.256887 6.92939 4.00065 29.05131 0.012472 -0.001190 -0.219661 5.54351 1.60023 29.05132 0.010479 -0.007912 -0.220336 4.15758 4.00067 29.05122 -0.002542 0.002426 -0.241064 12.47269 7.20099 2.26405 -0.008499 -0.028551 0.207530 11.08695 4.80080 2.26401 0.015470 0.011044 0.200455 9.70102 7.20108 2.26431 0.002592 -0.010662 0.257423 2.77196 4.80050 2.26475 0.054429 -0.050488 0.340623 11.08676 9.60148 2.26403 -0.020303 -0.008249 0.201947 4.15743 2.40063 2.26465 -0.023446 0.055115 0.319666 8.31525 9.60152 2.26395 0.022132 -0.000708 0.189353 1.38632 2.40060 2.26440 0.094713 0.045384 0.271340 8.31518 4.80083 2.26394 0.008552 0.017958 0.188444 6.92936 7.20112 2.26398 0.018469 -0.004150 0.194393 5.54311 4.80056 2.26449 -0.062214 -0.038122 0.293689 4.15754 7.20070 2.26417 -0.002394 -0.084549 0.231868 9.70113 2.40020 2.26399 0.023144 -0.035015 0.195810 8.31523 0.00005 2.26399 0.020174 0.013997 0.197047 6.92892 2.40049 2.26414 -0.069205 0.023956 0.225852 11.08686 0.00007 2.26391 -0.004532 0.017625 0.183348 5.53370 3.19800 4.53567 -0.003484 0.006142 -0.001410 4.15972 5.58856 4.54147 0.001436 -0.006224 0.007744 2.78473 3.20183 4.55002 0.003813 0.003374 0.001841 12.47324 5.59679 4.52333 0.005104 -0.005181 0.019639 6.93542 0.79628 4.51664 -0.000955 0.006269 0.024043 11.09122 7.99599 4.52097 0.006151 0.006813 0.013958 4.15888 0.79082 4.52081 0.001103 0.011509 0.022501 13.86381 7.99711 4.51572 0.001888 0.000005 0.024734 9.70256 5.59321 4.52442 0.001634 -0.008826 0.012490 8.32182 3.18913 4.51040 -0.003808 -0.002350 0.022711 6.93396 5.60024 4.51707 -0.007173 -0.009015 0.019423 11.09185 3.19306 4.51643 -0.000585 -0.003099 0.026228 8.31576 7.99580 4.52236 -0.007497 0.006509 0.014879 1.38576 0.79723 4.51594 -0.001599 0.005534 0.020695 5.54195 7.99999 4.51341 -0.003775 -0.000534 0.026836 9.70356 0.79445 4.52719 0.002135 0.005887 0.015612 6.95737 3.98585 6.78079 -0.009823 0.017214 0.056907 5.55655 1.56495 6.81343 -0.008691 0.017654 0.004358 4.15933 3.98155 6.88578 0.007564 -0.004183 -0.147177 8.32284 1.58475 6.83387 0.001899 0.004502 -0.009379 5.55906 6.40898 6.81137 -0.004841 -0.027625 0.014382 15.24823 8.79102 6.82712 0.003637 0.008722 -0.019994 13.85102 6.40502 6.82004 0.007327 -0.013566 -0.007562 12.47868 8.78771 6.82435 -0.003881 -0.000966 -0.021297 2.76597 1.56610 6.81620 0.009778 0.017277 -0.000029 12.45429 3.99076 6.82029 0.018303 -0.001951 -0.008423 11.08920 1.58739 6.82670 -0.008158 -0.004925 -0.014084 9.70848 3.98792 6.82900 -0.009010 0.003580 -0.015390 9.70518 8.78233 6.82552 -0.004541 0.001039 -0.018995 8.32335 6.39101 6.83740 -0.008222 -0.009993 0.006307 6.93277 8.78817 6.82365 0.001643 -0.002167 -0.021693 11.08685 6.39077 6.82805 -0.001621 -0.000585 -0.019273 7.22099 3.38864 9.60712 0.173700 -0.270542 -0.010387 7.21695 4.88951 9.25378 0.196437 0.322482 -0.497832 5.18597 4.14111 9.39132 -0.444144 -0.011784 -0.156936 3.78770 4.90880 9.32048 -0.027867 0.013929 0.040170 6.78056 4.23179 9.84065 -0.637483 0.027466 -2.148038 4.21517 4.05309 9.11633 0.155524 -0.007266 0.148482 8.46821 4.46135 11.73395 1.397769 0.699306 0.075358 6.44473 5.68985 12.50205 -0.735059 2.968009 0.677309 7.04857 4.57291 11.89878 -0.107324 -3.735783 1.887055 ----------------------------------------------------------------------------------- total drift: -0.000151 0.000078 -0.001943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7358201099 eV energy without entropy= -454.7383918544 energy(sigma->0) = -454.73667736 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.217 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.218 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.272 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 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 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.619 0.354 2.122 66 1.148 0.634 0.350 2.132 67 1.126 0.698 0.327 2.151 68 1.167 0.622 0.349 2.139 69 0.149 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.154 0.630 0.000 0.785 73 0.523 0.703 0.132 1.357 -------------------------------------------------- tot 29.45 21.55 462.38 513.37 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): 6524.162 User time (sec): 5138.672 System time (sec): 1385.490 Elapsed time (sec): 6529.475 Maximum memory used (kb): 209776. Average memory used (kb): N/A Minor page faults: 625000 Major page faults: 0 Voluntary context switches: 3544