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 2024.10.03 00:10:16 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- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77 32 2.77 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 24 2.77 18 2.77 20 2.77 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 8 2.77 5 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 18 2.77 25 2.77 29 2.77 8 0.167 0.167 1.000- 2 2.77 4 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 10 2.77 4 2.77 11 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.667 0.917 1.000- 10 2.77 15 2.77 1 2.77 2 2.77 13 2.77 9 2.77 21 2.77 17 2.77 30 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 15 2.77 11 2.77 7 2.77 14 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 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 22 2.77 27 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 21 2.77 28 2.77 30 2.77 20 2.77 1 2.77 11 2.77 10 2.77 18 0.750 0.500 0.078- 41 2.76 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.77 7 2.77 5 2.77 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 18 2.77 26 2.77 17 2.77 23 2.77 21 2.77 41 2.77 3 2.77 2 2.77 1 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 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 11 2.77 15 2.77 22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 33 2.77 24 2.77 31 2.77 23 2.77 21 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 4 2.77 2 2.77 8 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 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 7 2.77 14 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 3 2.77 4 2.77 12 2.77 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77 14 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 32 2.77 30 2.77 12 2.77 10 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 24 2.77 18 2.77 25 2.77 48 2.77 13 2.77 6 2.77 7 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 31 2.77 21 2.77 28 2.77 17 2.77 13 2.77 9 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 30 2.77 25 2.77 29 2.77 14 2.77 15 2.77 13 2.77 33 2.78 32 0.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 28 2.77 26 2.77 23 2.77 24 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.78 27 2.78 43 2.78 31 2.78 37 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 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 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 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.81 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 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 21 2.77 36 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 57 2.80 50 2.80 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 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 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 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 42 2.78 49 2.78 53 2.80 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- 19 2.76 26 2.77 43 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 0.084 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 2.82 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 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.81 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 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 2.80 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 2.80 55 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.80 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 50 2.79 46 2.79 39 2.80 35 2.80 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 2.82 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 2.81 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.339- 66 0.98 65 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.465 0.404- 72 0.282 0.596 0.431- 73 0.398 0.474 0.409- 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 11.086899990 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 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666706990 0.666688550 0.999963910 0.416698440 0.916696860 0.999964940 0.416701280 0.666685940 0.999966780 0.166706830 0.916686580 0.999969090 0.916690570 0.416687640 0.999950170 0.916691380 0.166673260 0.999960510 0.666696030 0.416697740 0.999966270 0.166702170 0.166677250 0.999952630 0.916697140 0.916706640 0.999964540 0.916694940 0.666709430 0.999954300 0.666701600 0.916690500 0.999963790 0.166700020 0.666701480 0.999960520 0.666718640 0.166682050 0.999963350 0.416715070 0.416688840 0.999959570 0.416719440 0.166683850 0.999954180 0.166707550 0.416693250 0.999950650 0.750023260 0.750013530 0.077952020 0.750019420 0.500040640 0.077952060 0.500029610 0.750018670 0.077955580 0.000071040 0.499994070 0.077962140 0.500022800 0.000020280 0.077950490 0.249998450 0.250063970 0.077958700 0.250038510 0.000016870 0.077951560 0.000044590 0.250037440 0.077953980 0.500021190 0.500044690 0.077954950 0.250046130 0.750015600 0.077952950 0.250003410 0.499999910 0.077966350 0.000047450 0.749984210 0.077959440 0.750045420 0.249989890 0.077950910 0.750040520 0.000034550 0.077953710 0.500003160 0.250033220 0.077957450 0.000004210 0.000029080 0.077955690 0.332612530 0.333097780 0.156068140 0.084217130 0.582030500 0.156269960 0.084477080 0.333491660 0.156541890 0.833639230 0.582922220 0.155641650 0.584125580 0.082945100 0.155422560 0.584032680 0.832795710 0.155571690 0.333970420 0.082391920 0.155554200 0.834059660 0.832906230 0.155395580 0.583903450 0.582562710 0.155692450 0.584562960 0.332166840 0.155215390 0.333819620 0.583267830 0.155442100 0.834206020 0.332574890 0.155411070 0.333717100 0.832775060 0.155622010 0.083508660 0.083048690 0.155396110 0.083308130 0.833204620 0.155321690 0.833892510 0.082756140 0.155792020 0.420017730 0.415157570 0.233456310 0.419749850 0.162982520 0.234502470 0.167903180 0.414669730 0.236976690 0.668221520 0.165056870 0.235211320 0.167720640 0.667496610 0.234448910 0.917594280 0.915585770 0.234984320 0.915822640 0.667083910 0.234738360 0.667967960 0.915240310 0.234885830 0.167975470 0.163106190 0.234587750 0.915562580 0.415650260 0.234735390 0.917594320 0.165335420 0.234962630 0.668053000 0.415347570 0.235044340 0.418086240 0.914686640 0.234925930 0.417972600 0.665636050 0.235333950 0.167710220 0.915297610 0.234865820 0.667245020 0.665610170 0.235014240 0.474519310 0.352413610 0.330957710 0.395839980 0.509051260 0.318565740 0.251786600 0.431016030 0.323322410 0.086066540 0.510527290 0.320833840 0.390861630 0.440920670 0.338510740 0.169780340 0.421712400 0.313800130 0.532267020 0.464998600 0.403670760 0.282164510 0.595888210 0.431226390 0.397921010 0.473523780 0.409207710 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 11.086899990 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 11.086899990 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) 0.66670699 0.66668855 0.99996391 0.41669844 0.91669686 0.99996494 0.41670128 0.66668594 0.99996678 0.16670683 0.91668658 0.99996909 0.91669057 0.41668764 0.99995017 0.91669138 0.16667326 0.99996051 0.66669603 0.41669774 0.99996627 0.16670217 0.16667725 0.99995263 0.91669714 0.91670664 0.99996454 0.91669494 0.66670943 0.99995430 0.66670160 0.91669050 0.99996379 0.16670002 0.66670148 0.99996052 0.66671864 0.16668205 0.99996335 0.41671507 0.41668884 0.99995957 0.41671944 0.16668385 0.99995418 0.16670755 0.41669325 0.99995065 0.75002326 0.75001353 0.07795202 0.75001942 0.50004064 0.07795206 0.50002961 0.75001867 0.07795558 0.00007104 0.49999407 0.07796214 0.50002280 0.00002028 0.07795049 0.24999845 0.25006397 0.07795870 0.25003851 0.00001687 0.07795156 0.00004459 0.25003744 0.07795398 0.50002119 0.50004469 0.07795495 0.25004613 0.75001560 0.07795295 0.25000341 0.49999991 0.07796635 0.00004745 0.74998421 0.07795944 0.75004542 0.24998989 0.07795091 0.75004052 0.00003455 0.07795371 0.50000316 0.25003322 0.07795745 0.00000421 0.00002908 0.07795569 0.33261253 0.33309778 0.15606814 0.08421713 0.58203050 0.15626996 0.08447708 0.33349166 0.15654189 0.83363923 0.58292222 0.15564165 0.58412558 0.08294510 0.15542256 0.58403268 0.83279571 0.15557169 0.33397042 0.08239192 0.15555420 0.83405966 0.83290623 0.15539558 0.58390345 0.58256271 0.15569245 0.58456296 0.33216684 0.15521539 0.33381962 0.58326783 0.15544210 0.83420602 0.33257489 0.15541107 0.33371710 0.83277506 0.15562201 0.08350866 0.08304869 0.15539611 0.08330813 0.83320462 0.15532169 0.83389251 0.08275614 0.15579202 0.42001773 0.41515757 0.23345631 0.41974985 0.16298252 0.23450247 0.16790318 0.41466973 0.23697669 0.66822152 0.16505687 0.23521132 0.16772064 0.66749661 0.23444891 0.91759428 0.91558577 0.23498432 0.91582264 0.66708391 0.23473836 0.66796796 0.91524031 0.23488583 0.16797547 0.16310619 0.23458775 0.91556258 0.41565026 0.23473539 0.91759432 0.16533542 0.23496263 0.66805300 0.41534757 0.23504434 0.41808624 0.91468664 0.23492593 0.41797260 0.66563605 0.23533395 0.16771022 0.91529761 0.23486582 0.66724502 0.66561017 0.23501424 0.47451931 0.35241361 0.33095771 0.39583998 0.50905126 0.31856574 0.25178660 0.43101603 0.32332241 0.08606654 0.51052729 0.32083384 0.39086163 0.44092067 0.33851074 0.16978034 0.42171240 0.31380013 0.53226702 0.46499860 0.40367076 0.28216451 0.59588821 0.43122639 0.39792101 0.47352378 0.40920771 position of ions in cartesian coordinates (Angst): 11.08746836 6.40123481 29.05136151 9.70155714 8.80169886 29.05139143 8.31566559 6.40120975 29.05144489 6.92986817 8.80160016 29.05151200 12.47314377 4.00084181 29.05096233 11.08721053 1.60031948 29.05126273 9.70153530 4.00093879 29.05143007 2.77217729 1.60035779 29.05103380 15.24504694 8.80179277 29.05137981 13.85917551 6.40143529 29.05108231 12.47328191 8.80163780 29.05135802 5.54401277 6.40135896 29.05126302 8.31583649 1.60040388 29.05134524 6.92997206 4.00085334 29.05123542 5.54413034 1.60042116 29.05107883 4.15818813 4.00089568 29.05097627 12.47309538 7.20128270 2.26469405 11.08734059 4.80115873 2.26469521 9.70146927 7.20133205 2.26479747 2.77247974 4.80071159 2.26498806 5.54381520 0.00019472 2.26464960 4.15792493 2.40099847 2.26488812 2.77224547 0.00016198 2.26468068 1.38656441 2.40074374 2.26475099 8.31565766 4.80119762 2.26477917 6.92991041 7.20130257 2.26472106 5.54348730 4.80076766 2.26511037 4.15802604 7.20100118 2.26490962 9.70148502 2.40028719 2.26466180 8.31581576 0.00033173 2.26474314 6.92953168 2.40070323 2.26485180 0.00020788 0.00027921 2.26480067 5.53415274 3.19825068 4.53415559 4.16016387 5.58838741 4.54001895 2.78528328 3.20203253 4.54791917 12.47387495 5.59694929 4.52176503 6.93594390 0.79640045 4.51539994 11.09167329 7.99611886 4.51973252 4.15943214 0.79108907 4.51922440 13.86431008 7.99718003 4.51461610 9.70308641 5.59349744 4.52324089 8.32234134 3.18931222 4.50938115 6.93434079 5.60026768 4.51596762 11.09237099 3.19323013 4.51506613 8.31633502 7.99592059 4.52119444 1.38622842 0.79739507 4.51463150 5.54245706 8.00004503 4.51246942 9.70403739 0.79458614 4.52613364 6.95809980 3.98615079 6.78246844 5.55721006 1.56488270 6.81286191 4.16022668 3.98146678 6.88474396 8.32348967 1.58479965 6.83345571 5.55973604 6.40899343 6.81130586 15.24877995 8.79103069 6.82686081 13.85158032 6.40503088 6.81971508 12.47928287 8.78771375 6.82399944 2.76649825 1.56607013 6.81533950 12.45488719 3.99088137 6.81962879 11.08980509 1.58747416 6.82623066 9.70909529 3.98797508 6.82860454 9.70579998 8.78239766 6.82516444 8.32394058 6.39112920 6.83701840 6.93329297 8.78826391 6.82341810 11.08745550 6.39088071 6.82773006 7.21453536 3.38371233 9.61511909 7.21053848 4.88767453 9.25510249 5.18084866 4.13841638 9.39329522 3.78429363 4.90184669 9.32099626 6.77766549 4.23351615 9.83455281 4.22007925 4.04908723 9.11665004 8.47888771 4.46470129 11.72760843 6.43160620 5.72144273 12.52816589 7.03666584 4.54655612 11.88847017 -------------------------------------------------------------------------------------------------------- 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 4765 (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) : 0.4222362E+04 (-0.2538699E+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] -14403.713646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792659 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400534.83799527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42986163 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00086183 eigenvalues EBANDS = 2458.55729692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.36242755 eV energy without entropy = 4222.36156572 energy(sigma->0) = 4222.36214028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326766E+04 (-0.3929641E+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] -14403.713646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792659 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400534.83799527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42986163 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00198176 eigenvalues EBANDS = -1868.20540950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.40312246 eV energy without entropy = -104.40114070 energy(sigma->0) = -104.40246187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3216014E+03 (-0.3011139E+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] -14403.713646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792659 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400534.83799527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42986163 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01430850 eigenvalues EBANDS = -2189.82307210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.00449480 eV energy without entropy = -426.01880329 energy(sigma->0) = -426.00926429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8502045E+01 (-0.8359649E+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] -14403.713646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792659 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400534.83799527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42986163 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01175664 eigenvalues EBANDS = -2198.32256517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50653972 eV energy without entropy = -434.51829636 energy(sigma->0) = -434.51045860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2901152E+00 (-0.2893652E+00) number of electron 674.0000015 magnetization 69.8697471 augmentation part 188.4623168 magnetization 53.8029270 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.713646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10104E+02 rms(broyden)= 0.10103E+02 rms(prec ) = 0.10174E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792659 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400534.83799527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42986163 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01182917 eigenvalues EBANDS = -2198.61275291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79665493 eV energy without entropy = -434.80848410 energy(sigma->0) = -434.80059799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.4801095E+02 (-0.1072542E+02) number of electron 674.0000016 magnetization 66.9969172 augmentation part 199.3959380 magnetization 51.1685377 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.792086 electrons x Angstroem Tr[quadrupol] -14390.488520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018355 eV added-field ion interaction 14.356681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72266E+01 rms(broyden)= 0.72260E+01 rms(prec ) = 0.77464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 0.9142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99050669 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399711.55998954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.20993886 PAW double counting = 52182.43026688 -50474.50323341 entropy T*S EENTRO = 0.01368442 eigenvalues EBANDS = -2904.07943155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.78570552 eV energy without entropy = -386.79938994 energy(sigma->0) = -386.79026699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.4456163E+03 (-0.4765307E+02) number of electron 674.0000014 magnetization 65.4236543 augmentation part 180.7809005 magnetization 44.5479118 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.773130 electrons x Angstroem Tr[quadrupol] -14396.857814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.342108 eV added-field ion interaction -365.266646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15292E+02 rms(broyden)= 0.15291E+02 rms(prec ) = 0.20597E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 1.0824 0.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.04342699 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400556.54245288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.83896048 PAW double counting = 56186.86112601 -54513.03159475 entropy T*S EENTRO = 0.00596042 eigenvalues EBANDS = -2082.28994298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -832.40196457 eV energy without entropy = -832.40792499 energy(sigma->0) = -832.40395137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.3331869E+03 (-0.1228419E+02) number of electron 674.0000015 magnetization 62.6503373 augmentation part 195.7385299 magnetization 50.5367097 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.478876 electrons x Angstroem Tr[quadrupol] -14404.705901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.179770 eV added-field ion interaction 111.494572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92318E+01 rms(broyden)= 0.92315E+01 rms(prec ) = 0.10397E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 1.4147 0.3334 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.96698217 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400241.94501395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.48656458 PAW double counting = 58203.33275140 -56554.96194556 entropy T*S EENTRO = -0.01035774 eigenvalues EBANDS = -2515.79662369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.21509064 eV energy without entropy = -499.20473291 energy(sigma->0) = -499.21163806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.8828989E+02 (-0.6646535E+01) number of electron 674.0000015 magnetization 60.3307607 augmentation part 200.7626044 magnetization 48.1368708 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.022940 electrons x Angstroem Tr[quadrupol] -14381.230194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.758008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55580E+01 rms(broyden)= 0.55578E+01 rms(prec ) = 0.72368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7028 1.6753 0.6253 0.3893 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41017370 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399600.50616787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98202540 PAW double counting = 60887.86722038 -59268.79535417 entropy T*S EENTRO = 0.00607473 eigenvalues EBANDS = -2933.60172058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92519627 eV energy without entropy = -410.93127100 energy(sigma->0) = -410.92722118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) : 0.8488839E+01 (-0.4481580E+01) number of electron 674.0000016 magnetization 58.6287206 augmentation part 199.6581544 magnetization 44.5561623 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.544222 electrons x Angstroem Tr[quadrupol] -14409.858402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189373 eV added-field ion interaction -61.296463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48782E+01 rms(broyden)= 0.48778E+01 rms(prec ) = 0.69547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6807 1.8281 0.6593 0.4317 0.3588 0.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.16634525 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400262.81750845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86863153 PAW double counting = 61299.51618350 -59672.39046150 entropy T*S EENTRO = -0.00244015 eigenvalues EBANDS = -2208.48965968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.43635736 eV energy without entropy = -402.43391721 energy(sigma->0) = -402.43554397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.2218822E+02 (-0.2307553E+01) number of electron 674.0000016 magnetization 57.0001004 augmentation part 199.3966349 magnetization 39.5031725 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.285040 electrons x Angstroem Tr[quadrupol] -14423.052151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048311 eV added-field ion interaction -50.130194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39769E+01 rms(broyden)= 0.39766E+01 rms(prec ) = 0.48010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6577 2.0998 0.6720 0.4135 0.4135 0.1272 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.47367661 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400546.70358175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.20536931 PAW double counting = 61824.70375501 -60198.87655857 entropy T*S EENTRO = -0.00559945 eigenvalues EBANDS = -1915.75775509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.24814179 eV energy without entropy = -380.24254234 energy(sigma->0) = -380.24627531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9983 total energy-change (2. order) : 0.7673487E+01 (-0.7121200E+00) number of electron 674.0000016 magnetization 55.8929011 augmentation part 200.4740798 magnetization 39.4101325 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.405968 electrons x Angstroem Tr[quadrupol] -14414.307912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004822 eV added-field ion interaction -19.470816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24276E+01 rms(broyden)= 0.24267E+01 rms(prec ) = 0.29870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 2.0886 0.5503 0.5503 0.4447 0.4447 0.1266 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.17654304 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400336.42463602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56271873 PAW double counting = 62590.79202231 -60973.82274094 entropy T*S EENTRO = -0.00043713 eigenvalues EBANDS = -2137.57067646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.57465433 eV energy without entropy = -372.57421720 energy(sigma->0) = -372.57450862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.1033663E+01 (-0.3596786E+00) number of electron 674.0000016 magnetization 55.1843501 augmentation part 200.8094497 magnetization 39.1876218 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.089584 electrons x Angstroem Tr[quadrupol] -14407.626259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 3.494739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19359E+01 rms(broyden)= 0.19358E+01 rms(prec ) = 0.23014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6037 2.0834 0.5798 0.5798 0.4568 0.4568 0.1267 0.3187 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14668505 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400173.85383014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71532892 PAW double counting = 62509.05479639 -60892.39245858 entropy T*S EENTRO = -0.00543367 eigenvalues EBANDS = -2321.98595729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.60831716 eV energy without entropy = -373.60288350 energy(sigma->0) = -373.60650594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10130 total energy-change (2. order) :-0.1873710E+00 (-0.1245219E+00) number of electron 674.0000016 magnetization 53.5489524 augmentation part 200.8791062 magnetization 37.5104689 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.244433 electrons x Angstroem Tr[quadrupol] -14403.768633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction 8.076873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12402E+01 rms(broyden)= 0.12402E+01 rms(prec ) = 0.13351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 2.0899 0.8499 0.8499 0.4478 0.4478 0.4649 0.1267 0.2521 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72730643 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400096.79090826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.07768369 PAW double counting = 62474.31622812 -60857.46426784 entropy T*S EENTRO = -0.01187874 eigenvalues EBANDS = -2402.36240372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.79568817 eV energy without entropy = -373.78380943 energy(sigma->0) = -373.79172859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10486 total energy-change (2. order) :-0.5634260E+01 (-0.1480066E+00) number of electron 674.0000016 magnetization 51.1274704 augmentation part 201.0552997 magnetization 35.3447357 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.540580 electrons x Angstroem Tr[quadrupol] -14397.893375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008549 eV added-field ion interaction 30.765713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12583E+01 rms(broyden)= 0.12582E+01 rms(prec ) = 0.14164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 2.0550 1.0720 1.0720 0.5146 0.5146 0.3658 0.3658 0.1267 0.2480 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.40934519 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399973.87602125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12428097 PAW double counting = 62484.87425121 -60868.03142552 entropy T*S EENTRO = -0.00423784 eigenvalues EBANDS = -2549.63869301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.42994809 eV energy without entropy = -379.42571026 energy(sigma->0) = -379.42853548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10702 total energy-change (2. order) :-0.5424767E+01 (-0.1625601E+00) number of electron 674.0000016 magnetization 48.5973854 augmentation part 200.9879691 magnetization 33.4221669 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.873661 electrons x Angstroem Tr[quadrupol] -14394.828418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022330 eV added-field ion interaction 62.755575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13248E+01 rms(broyden)= 0.13247E+01 rms(prec ) = 0.16046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 1.6841 1.5143 1.0740 0.6436 0.6436 0.4272 0.4272 0.1267 0.2700 0.2700 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.38542537 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399903.49093235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13401412 PAW double counting = 62469.17427258 -60850.92726203 entropy T*S EENTRO = -0.01799429 eigenvalues EBANDS = -2655.82479098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.85471545 eV energy without entropy = -384.83672115 energy(sigma->0) = -384.84871735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4300242E+01 (-0.1700684E+00) number of electron 674.0000016 magnetization 47.8433990 augmentation part 201.0578266 magnetization 33.4760416 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.093089 electrons x Angstroem Tr[quadrupol] -14393.577734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034956 eV added-field ion interaction 52.426177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12760E+01 rms(broyden)= 0.12749E+01 rms(prec ) = 0.13754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 1.8023 1.8023 0.6643 0.6643 0.6431 0.6431 0.3529 0.3529 0.1267 0.2522 0.2149 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.04340242 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399909.47345913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.49924511 PAW double counting = 62410.93656603 -60790.37076140 entropy T*S EENTRO = -0.00250700 eigenvalues EBANDS = -2643.49999526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15495707 eV energy without entropy = -389.15245007 energy(sigma->0) = -389.15412141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10031 total energy-change (2. order) : 0.1517313E+01 (-0.2547307E-01) number of electron 674.0000016 magnetization 45.2947460 augmentation part 200.5187718 magnetization 30.7330122 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.045725 electrons x Angstroem Tr[quadrupol] -14395.368800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031992 eV added-field ion interaction 65.754832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66698E+00 rms(broyden)= 0.66576E+00 rms(prec ) = 0.68603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6500 1.9265 1.9265 0.7436 0.7436 0.6364 0.6364 0.3782 0.3782 0.1267 0.2968 0.2314 0.2314 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.37502131 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399940.51298206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53770309 PAW double counting = 62398.00166403 -60777.26206398 entropy T*S EENTRO = -0.00633764 eigenvalues EBANDS = -2625.48320090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.63764401 eV energy without entropy = -387.63130637 energy(sigma->0) = -387.63553147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.5586209E+01 (-0.7144219E-01) number of electron 674.0000016 magnetization 43.5597983 augmentation part 201.0684263 magnetization 30.2122757 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.195740 electrons x Angstroem Tr[quadrupol] -14393.150445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041829 eV added-field ion interaction 75.187741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12491E+01 rms(broyden)= 0.12478E+01 rms(prec ) = 0.13539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6481 2.0292 1.7529 0.8030 0.8030 0.6951 0.6951 0.4643 0.4643 0.1267 0.2976 0.2976 0.2226 0.2226 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.79809213 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399895.56662956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.70885197 PAW double counting = 62415.39968565 -60794.63699926 entropy T*S EENTRO = -0.00644386 eigenvalues EBANDS = -2681.63296209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.22385288 eV energy without entropy = -393.21740902 energy(sigma->0) = -393.22170493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) : 0.9500354E+00 (-0.3292751E-01) number of electron 674.0000016 magnetization 38.4300207 augmentation part 200.5187666 magnetization 25.2954958 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.120258 electrons x Angstroem Tr[quadrupol] -14393.511754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036715 eV added-field ion interaction 70.441457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69567E+00 rms(broyden)= 0.69362E+00 rms(prec ) = 0.77845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 2.2777 2.2777 0.9479 0.9479 0.7703 0.6313 0.6313 0.3930 0.3930 0.3805 0.1267 0.2600 0.2379 0.1962 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.05692330 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399910.51139594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.41240855 PAW double counting = 62426.23944494 -60806.09195596 entropy T*S EENTRO = -0.01072083 eigenvalues EBANDS = -2661.08107364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.27381744 eV energy without entropy = -392.26309661 energy(sigma->0) = -392.27024383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13108 total energy-change (2. order) :-0.6819690E+01 (-0.1985459E+00) number of electron 674.0000016 magnetization 34.8649598 augmentation part 200.4552695 magnetization 23.4230055 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.121102 electrons x Angstroem Tr[quadrupol] -14392.672659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036770 eV added-field ion interaction 67.149611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71566E+00 rms(broyden)= 0.71557E+00 rms(prec ) = 0.83270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 3.0385 2.2373 1.0652 1.0652 0.6062 0.6062 0.5861 0.5861 0.3938 0.3938 0.3645 0.1267 0.2600 0.2306 0.1949 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.76502168 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399903.56248956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.44753179 PAW double counting = 62330.37413489 -60709.47788292 entropy T*S EENTRO = -0.00960622 eigenvalues EBANDS = -2667.34276920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.09350740 eV energy without entropy = -399.08390117 energy(sigma->0) = -399.09030532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.3532266E+01 (-0.9731166E-01) number of electron 674.0000016 magnetization 30.6771215 augmentation part 200.3011211 magnetization 20.4079692 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.058907 electrons x Angstroem Tr[quadrupol] -14392.718115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032804 eV added-field ion interaction 53.946165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68938E+00 rms(broyden)= 0.68937E+00 rms(prec ) = 0.81365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8067 4.0675 2.1958 1.2069 1.2069 0.6246 0.6246 0.6616 0.6616 0.4128 0.4128 0.3841 0.1267 0.2672 0.2454 0.2297 0.1932 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.56554187 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399915.96393069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97107683 PAW double counting = 62263.61247041 -60642.09579125 entropy T*S EENTRO = -0.01749568 eigenvalues EBANDS = -2643.41019727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.62577363 eV energy without entropy = -402.60827795 energy(sigma->0) = -402.61994173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12822 total energy-change (2. order) :-0.3879987E+01 (-0.1277351E+00) number of electron 674.0000016 magnetization 24.5143612 augmentation part 200.1236914 magnetization 15.8173317 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.930987 electrons x Angstroem Tr[quadrupol] -14393.743100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025357 eV added-field ion interaction 44.651550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72767E+00 rms(broyden)= 0.72766E+00 rms(prec ) = 0.87126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 5.2497 2.2255 1.3494 1.3494 0.6537 0.6537 0.6733 0.6733 0.4078 0.4078 0.4186 0.3200 0.1267 0.2598 0.2334 0.1980 0.1915 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.27837420 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399938.68778163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.20226557 PAW double counting = 62190.05194555 -60567.96265685 entropy T*S EENTRO = -0.02508971 eigenvalues EBANDS = -2613.07537020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.50576092 eV energy without entropy = -406.48067121 energy(sigma->0) = -406.49739768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13451 total energy-change (2. order) :-0.3860971E+01 (-0.2012929E+00) number of electron 674.0000016 magnetization 22.6280380 augmentation part 199.9574347 magnetization 16.5604985 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.772911 electrons x Angstroem Tr[quadrupol] -14397.297758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017477 eV added-field ion interaction 64.742971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66736E+00 rms(broyden)= 0.66735E+00 rms(prec ) = 0.78667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8333 5.3591 2.2395 1.3678 1.3678 0.6586 0.6586 0.6714 0.6714 0.4074 0.4074 0.4141 0.3200 0.1267 0.2595 0.2345 0.1989 0.1921 0.1921 0.0852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.37767540 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399975.59425264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.30498728 PAW double counting = 62074.64219554 -60451.89538894 entropy T*S EENTRO = -0.02011220 eigenvalues EBANDS = -2597.89438845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36673186 eV energy without entropy = -410.34661966 energy(sigma->0) = -410.36002780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.1026051E+01 (-0.1685348E-01) number of electron 674.0000016 magnetization 22.9980923 augmentation part 199.9104458 magnetization 17.7788858 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.723884 electrons x Angstroem Tr[quadrupol] -14398.819140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015330 eV added-field ion interaction 73.595094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61671E+00 rms(broyden)= 0.61671E+00 rms(prec ) = 0.71034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 5.3435 2.2350 1.3599 1.3599 0.6607 0.6607 0.6730 0.6730 0.3170 0.4018 0.4018 0.4275 0.3401 0.1267 0.2591 0.2591 0.2247 0.1974 0.1974 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.23194474 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399990.26050879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39552438 PAW double counting = 62037.79588331 -60414.94985344 entropy T*S EENTRO = -0.01920325 eigenvalues EBANDS = -2592.29912234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39278324 eV energy without entropy = -411.37357999 energy(sigma->0) = -411.38638216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.4240493E-01 (-0.1495665E-02) number of electron 674.0000016 magnetization 22.2797036 augmentation part 199.9152841 magnetization 16.8916296 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.764749 electrons x Angstroem Tr[quadrupol] -14399.009639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017110 eV added-field ion interaction 84.594861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59914E+00 rms(broyden)= 0.59914E+00 rms(prec ) = 0.68035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8111 5.4347 2.2371 1.3678 1.3678 0.4779 0.4779 0.6561 0.6561 0.6633 0.6633 0.4023 0.4023 0.4324 0.3369 0.1267 0.2651 0.2651 0.2286 0.1957 0.1957 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.22993262 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399988.27904783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31214378 PAW double counting = 62043.46852947 -60420.62516111 entropy T*S EENTRO = -0.02074121 eigenvalues EBANDS = -2605.23339605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43518817 eV energy without entropy = -411.41444696 energy(sigma->0) = -411.42827444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.3021493E+00 (-0.1724914E-02) number of electron 674.0000016 magnetization 22.1139989 augmentation part 199.9044272 magnetization 17.0762225 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.745243 electrons x Angstroem Tr[quadrupol] -14399.450164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016248 eV added-field ion interaction 84.660763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58840E+00 rms(broyden)= 0.58840E+00 rms(prec ) = 0.65860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7798 5.4197 2.2387 1.3688 1.3688 0.6578 0.6578 0.6597 0.6597 0.3375 0.3802 0.3802 0.4334 0.4031 0.4031 0.3311 0.1267 0.2643 0.2643 0.2288 0.1955 0.1955 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.29669536 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399993.61639779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03546222 PAW double counting = 62036.37766626 -60413.52898054 entropy T*S EENTRO = -0.02028697 eigenvalues EBANDS = -2599.99404811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73733742 eV energy without entropy = -411.71705046 energy(sigma->0) = -411.73057510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.1071085E+00 (-0.3562810E-03) number of electron 674.0000016 magnetization 22.8769333 augmentation part 199.9047405 magnetization 17.9161227 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.740392 electrons x Angstroem Tr[quadrupol] -14399.509302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016037 eV added-field ion interaction 84.109619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58742E+00 rms(broyden)= 0.58742E+00 rms(prec ) = 0.65706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 5.3782 2.2406 1.6615 1.3779 1.3779 0.6534 0.6534 0.6157 0.6157 0.6378 0.6378 0.4039 0.4039 0.4327 0.3308 0.1267 0.2671 0.2671 0.2286 0.1978 0.1978 0.1850 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.74576266 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399994.37304055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92937443 PAW double counting = 62035.48833980 -60412.64658256 entropy T*S EENTRO = -0.02012294 eigenvalues EBANDS = -2598.68072892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84444593 eV energy without entropy = -411.82432299 energy(sigma->0) = -411.83773828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) : 0.1141178E+00 (-0.6140496E-03) number of electron 674.0000016 magnetization 25.3795511 augmentation part 199.9076288 magnetization 20.0344711 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.767455 electrons x Angstroem Tr[quadrupol] -14399.449039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017231 eV added-field ion interaction 89.473876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57707E+00 rms(broyden)= 0.57706E+00 rms(prec ) = 0.64270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 5.3921 4.3757 2.2094 1.4154 1.4154 0.9294 0.9294 0.6395 0.6395 0.6809 0.6809 0.4017 0.4017 0.4235 0.4235 0.1267 0.2929 0.2637 0.2519 0.2307 0.1943 0.1943 0.1849 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1443.10882564 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399992.60990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04209747 PAW double counting = 62041.45214003 -60418.59547129 entropy T*S EENTRO = -0.02179915 eigenvalues EBANDS = -2605.81877101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73032814 eV energy without entropy = -411.70852899 energy(sigma->0) = -411.72306176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14455 total energy-change (2. order) : 0.2576732E+00 (-0.5201237E-02) number of electron 674.0000016 magnetization 32.2829355 augmentation part 199.9113527 magnetization 25.5712938 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.804216 electrons x Angstroem Tr[quadrupol] -14398.914925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018921 eV added-field ion interaction 93.759614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54882E+00 rms(broyden)= 0.54882E+00 rms(prec ) = 0.61957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2197 10.2976 6.2076 2.1549 1.5138 1.5138 1.0086 1.0086 0.7608 0.7608 0.6429 0.6429 0.4027 0.4027 0.4798 0.4443 0.1267 0.3359 0.2964 0.2636 0.2544 0.2303 0.1947 0.1947 0.1829 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.39287326 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399990.94907005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37987892 PAW double counting = 62068.33518839 -60445.52932774 entropy T*S EENTRO = -0.02344111 eigenvalues EBANDS = -2611.79130874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47265492 eV energy without entropy = -411.44921381 energy(sigma->0) = -411.46484122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17398 total energy-change (2. order) : 0.7687111E+00 (-0.3239379E-01) number of electron 674.0000016 magnetization 31.6373616 augmentation part 199.9029116 magnetization 22.0305208 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.818546 electrons x Angstroem Tr[quadrupol] -14397.913772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019602 eV added-field ion interaction 95.430312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64679E+00 rms(broyden)= 0.64677E+00 rms(prec ) = 0.72075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 8.9397 6.3774 2.1179 1.5048 1.5048 0.9832 0.9832 0.7629 0.7629 0.6421 0.6421 0.4986 0.4027 0.4027 0.4420 0.1892 0.1267 0.3357 0.2944 0.2640 0.2524 0.2304 0.1947 0.1947 0.1829 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.06289170 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399997.49099349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.86281682 PAW double counting = 62126.23020374 -60503.59531710 entropy T*S EENTRO = -0.01155370 eigenvalues EBANDS = -2607.47454398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70394386 eV energy without entropy = -410.69239017 energy(sigma->0) = -410.70009263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.2147339E+00 (-0.3903508E-03) number of electron 674.0000016 magnetization 19.8901854 augmentation part 199.9026204 magnetization 10.4432220 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.816393 electrons x Angstroem Tr[quadrupol] -14397.959528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019499 eV added-field ion interaction 95.179302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63374E+00 rms(broyden)= 0.63374E+00 rms(prec ) = 0.71184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 8.5749 2.9685 2.9685 2.1599 1.5292 1.5292 0.9032 0.9032 0.6431 0.6431 0.7540 0.6472 0.6472 0.4058 0.4058 0.3935 0.3935 0.1267 0.2972 0.2972 0.2633 0.2466 0.2304 0.1947 0.1947 0.1829 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.81198431 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399996.95979033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60420318 PAW double counting = 62123.30027875 -60500.66153797 entropy T*S EENTRO = -0.01167382 eigenvalues EBANDS = -2607.71469407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91867780 eV energy without entropy = -410.90700398 energy(sigma->0) = -410.91478653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17836 total energy-change (2. order) :-0.1511950E+01 (-0.6993859E-01) number of electron 674.0000016 magnetization 11.0840409 augmentation part 199.8796677 magnetization 6.5410544 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.505937 electrons x Angstroem Tr[quadrupol] -14398.489638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007489 eV added-field ion interaction 28.794095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73281E+00 rms(broyden)= 0.73278E+00 rms(prec ) = 0.84426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 10.3953 3.5263 3.5263 2.2082 1.5369 1.5369 0.9119 0.9119 0.6453 0.6453 0.7087 0.6601 0.6601 0.4086 0.4086 0.4133 0.4133 0.1267 0.3158 0.2900 0.2659 0.2473 0.2309 0.1947 0.1947 0.2093 0.1829 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.43878697 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400007.35500228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91263623 PAW double counting = 62033.93338651 -60411.21477532 entropy T*S EENTRO = -0.01273645 eigenvalues EBANDS = -2530.84547571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43062791 eV energy without entropy = -412.41789146 energy(sigma->0) = -412.42638243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17660 total energy-change (2. order) :-0.8826211E+00 (-0.4382847E-01) number of electron 674.0000016 magnetization 1.1304103 augmentation part 199.8712623 magnetization -0.5968031 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.509696 electrons x Angstroem Tr[quadrupol] -14401.940917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007600 eV added-field ion interaction 42.694759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49921E+00 rms(broyden)= 0.49917E+00 rms(prec ) = 0.51220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 13.9518 3.7553 3.7553 2.1884 1.5359 1.5359 0.9038 0.9038 0.6455 0.6455 0.7049 0.7049 0.5056 0.4748 0.4748 0.4018 0.4018 0.3962 0.1267 0.3057 0.2918 0.2661 0.2495 0.2304 0.1946 0.1946 0.1830 0.1711 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.33933992 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400024.15361898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94463720 PAW double counting = 61951.86145711 -60328.87545713 entropy T*S EENTRO = 0.01391232 eigenvalues EBANDS = -2528.15607160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31324902 eV energy without entropy = -413.32716134 energy(sigma->0) = -413.31788646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17299 total energy-change (2. order) :-0.1001047E+01 (-0.3355460E-01) number of electron 674.0000016 magnetization 1.8602047 augmentation part 199.9482297 magnetization 1.8842170 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.376993 electrons x Angstroem Tr[quadrupol] -14403.384853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004158 eV added-field ion interaction 19.205965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47420E+00 rms(broyden)= 0.47419E+00 rms(prec ) = 0.51050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 13.9265 3.6419 3.6419 2.1533 1.5480 1.5480 0.8872 0.8872 0.6476 0.6476 0.6978 0.6978 0.6128 0.4355 0.4355 0.3828 0.3828 0.3656 0.3656 0.1267 0.3028 0.3028 0.2587 0.2452 0.2302 0.1947 0.1947 0.1710 0.1832 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.85398785 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400021.18160326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90441269 PAW double counting = 61898.49259087 -60275.66013116 entropy T*S EENTRO = 0.00620508 eigenvalues EBANDS = -2507.44231032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31429609 eV energy without entropy = -414.32050117 energy(sigma->0) = -414.31636445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.1298566E+00 (-0.7122153E-03) number of electron 674.0000016 magnetization 5.0446619 augmentation part 199.9584763 magnetization 4.9882720 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.425918 electrons x Angstroem Tr[quadrupol] -14403.714959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005307 eV added-field ion interaction 31.864720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42543E+00 rms(broyden)= 0.42543E+00 rms(prec ) = 0.46194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2395 14.5060 3.5598 3.5598 1.9967 1.6710 1.6710 1.1561 1.1561 0.8429 0.8429 0.6402 0.6402 0.5753 0.5753 0.5820 0.4451 0.4451 0.4067 0.4067 0.3715 0.1267 0.2934 0.2934 0.2620 0.2487 0.2304 0.1947 0.1947 0.1830 0.1709 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.51159349 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400016.84845077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73251587 PAW double counting = 61919.94126130 -60297.31709296 entropy T*S EENTRO = 0.00521186 eigenvalues EBANDS = -2524.18174366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44415272 eV energy without entropy = -414.44936458 energy(sigma->0) = -414.44589001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15511 total energy-change (2. order) :-0.9168009E+00 (-0.7161229E-02) number of electron 674.0000016 magnetization 4.2927595 augmentation part 199.9883777 magnetization 3.6228642 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.420284 electrons x Angstroem Tr[quadrupol] -14403.410160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005168 eV added-field ion interaction 36.459135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33176E+00 rms(broyden)= 0.33175E+00 rms(prec ) = 0.35261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 16.6198 3.5417 3.5417 1.8519 1.8519 1.7771 1.2395 1.2395 0.8895 0.8895 0.6433 0.6433 0.5819 0.5819 0.5373 0.5373 0.4045 0.4045 0.3990 0.3990 0.1267 0.3196 0.2849 0.2849 0.2564 0.2490 0.2303 0.1947 0.1947 0.1829 0.1709 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.10614863 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -400002.18470236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66364484 PAW double counting = 61993.64121989 -60371.76575072 entropy T*S EENTRO = 0.00589824 eigenvalues EBANDS = -2542.53996427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36095360 eV energy without entropy = -415.36685184 energy(sigma->0) = -415.36291968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15375 total energy-change (2. order) :-0.4625805E+00 (-0.4845848E-02) number of electron 674.0000016 magnetization 2.6963653 augmentation part 200.0538517 magnetization 2.1445025 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.403927 electrons x Angstroem Tr[quadrupol] -14403.666547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004773 eV added-field ion interaction 36.245309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31247E+00 rms(broyden)= 0.31247E+00 rms(prec ) = 0.34643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 18.1587 3.4706 3.4706 1.9806 1.9806 1.6259 1.2186 1.2186 0.9238 0.9238 0.6480 0.6480 0.6544 0.6544 0.5471 0.5471 0.4057 0.4057 0.4107 0.3901 0.3901 0.1267 0.2959 0.2959 0.2608 0.2484 0.2303 0.1947 0.1947 0.2102 0.1830 0.1709 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.89271634 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399985.79129727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03563342 PAW double counting = 62021.32243470 -60400.01402819 entropy T*S EENTRO = 0.00432903 eigenvalues EBANDS = -2557.98587426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82353408 eV energy without entropy = -415.82786311 energy(sigma->0) = -415.82497709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13811 total energy-change (2. order) :-0.2209833E-01 (-0.2105271E-02) number of electron 674.0000016 magnetization 1.7126172 augmentation part 200.1033370 magnetization 1.4692299 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.409727 electrons x Angstroem Tr[quadrupol] -14403.861783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004911 eV added-field ion interaction 36.765775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30484E+00 rms(broyden)= 0.30484E+00 rms(prec ) = 0.35589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 19.6251 3.4190 3.4190 2.1311 2.1311 1.4813 1.2107 1.2107 1.0698 1.0698 0.7504 0.7504 0.6425 0.6425 0.5248 0.5248 0.4766 0.4102 0.4102 0.4101 0.4101 0.1267 0.3199 0.2934 0.2720 0.2615 0.2489 0.2304 0.1947 0.1947 0.1830 0.1755 0.1708 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.41304494 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399972.89753981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88678703 PAW double counting = 62020.17295147 -60399.11174319 entropy T*S EENTRO = 0.00423368 eigenvalues EBANDS = -2571.02591867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84563241 eV energy without entropy = -415.84986609 energy(sigma->0) = -415.84704364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13084 total energy-change (2. order) :-0.6226458E-03 (-0.1465444E-02) number of electron 674.0000016 magnetization 1.9562798 augmentation part 200.1474716 magnetization 1.8591108 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.369779 electrons x Angstroem Tr[quadrupol] -14402.885038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004000 eV added-field ion interaction 21.045008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26864E+00 rms(broyden)= 0.26864E+00 rms(prec ) = 0.30217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 20.4622 3.4099 3.4099 2.1340 2.1340 1.5579 1.3721 1.3721 1.0632 1.0632 0.7750 0.7750 0.6405 0.6405 0.5130 0.5130 0.5419 0.4440 0.4440 0.4069 0.4069 0.3790 0.1267 0.3033 0.2877 0.2711 0.2522 0.2491 0.2303 0.1947 0.1947 0.1829 0.1767 0.1709 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.69318842 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399952.06515885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70725300 PAW double counting = 62020.34340802 -60399.51938056 entropy T*S EENTRO = 0.00393805 eigenvalues EBANDS = -2575.72205529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84625505 eV energy without entropy = -415.85019311 energy(sigma->0) = -415.84756774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12614 total energy-change (2. order) :-0.2800105E+00 (-0.1207496E-02) number of electron 674.0000016 magnetization 2.5514407 augmentation part 200.1853827 magnetization 2.3996657 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.441683 electrons x Angstroem Tr[quadrupol] -14402.528755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005707 eV added-field ion interaction 30.408496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28029E+00 rms(broyden)= 0.28028E+00 rms(prec ) = 0.33621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 20.5174 3.4240 3.4240 2.1935 2.1935 1.5416 1.5416 1.4877 1.0421 1.0421 0.8409 0.8409 0.6405 0.6405 0.5670 0.5670 0.5486 0.5486 0.4058 0.4058 0.4042 0.4042 0.1267 0.3351 0.2905 0.2905 0.2599 0.2304 0.2498 0.2443 0.1947 0.1947 0.1830 0.1766 0.1709 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.05497015 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399929.29751507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30486404 PAW double counting = 62023.61041138 -60402.92606755 entropy T*S EENTRO = 0.00496872 eigenvalues EBANDS = -2607.59044939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12626557 eV energy without entropy = -416.13123429 energy(sigma->0) = -416.12792181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12699 total energy-change (2. order) :-0.3031960E-01 (-0.1429638E-02) number of electron 674.0000016 magnetization 2.8165261 augmentation part 200.2082811 magnetization 2.5205459 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.491774 electrons x Angstroem Tr[quadrupol] -14401.617544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007075 eV added-field ion interaction 35.324436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24160E+00 rms(broyden)= 0.24160E+00 rms(prec ) = 0.28387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 20.3973 3.4170 3.4170 2.1282 2.1282 1.7506 1.7506 1.4372 1.0493 1.0493 0.9116 0.9116 0.6429 0.6429 0.5903 0.5903 0.5655 0.5655 0.4064 0.4064 0.3961 0.3961 0.3672 0.1267 0.2992 0.2992 0.2659 0.2659 0.2302 0.2454 0.2454 0.1947 0.1947 0.1830 0.1766 0.1709 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.96954196 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399902.85794516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09540098 PAW double counting = 62031.17485937 -60410.65129836 entropy T*S EENTRO = 0.00512604 eigenvalues EBANDS = -2638.60482215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15658517 eV energy without entropy = -416.16171121 energy(sigma->0) = -416.15829385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12628 total energy-change (2. order) :-0.1505295E+00 (-0.1307709E-02) number of electron 674.0000016 magnetization 2.7615472 augmentation part 200.2241206 magnetization 2.3825952 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.538410 electrons x Angstroem Tr[quadrupol] -14400.577321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008481 eV added-field ion interaction 38.674307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20227E+00 rms(broyden)= 0.20227E+00 rms(prec ) = 0.22541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 20.4665 3.3805 3.3805 2.7796 2.1530 2.1530 1.3414 1.3414 1.0717 1.0717 0.9618 0.9618 0.6436 0.6436 0.6227 0.6227 0.5416 0.5416 0.4572 0.4082 0.4082 0.4017 0.4017 0.1267 0.3283 0.3096 0.2748 0.2737 0.2477 0.2477 0.2302 0.1947 0.1947 0.2034 0.1830 0.1765 0.1709 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.31800700 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399875.28017865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76375146 PAW double counting = 62034.66180107 -60414.27046083 entropy T*S EENTRO = 0.00602096 eigenvalues EBANDS = -2669.21860783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30711468 eV energy without entropy = -416.31313563 energy(sigma->0) = -416.30912166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.1816857E+00 (-0.8035084E-03) number of electron 674.0000016 magnetization 2.2214582 augmentation part 200.2321835 magnetization 1.8179632 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.572293 electrons x Angstroem Tr[quadrupol] -14399.769399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009582 eV added-field ion interaction 41.108173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17058E+00 rms(broyden)= 0.17058E+00 rms(prec ) = 0.18490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 20.8819 3.3171 3.3171 2.9165 2.3296 2.3296 1.2925 1.2925 1.0901 1.0901 0.9738 0.9738 0.6437 0.6437 0.6553 0.6553 0.5354 0.5354 0.5384 0.4085 0.4085 0.4130 0.4130 0.3724 0.1267 0.3155 0.2866 0.2866 0.2304 0.2558 0.2558 0.2468 0.1947 0.1947 0.1830 0.1766 0.1709 0.1723 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.75077221 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399853.92994695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44030465 PAW double counting = 62033.87108093 -60413.55731953 entropy T*S EENTRO = 0.00482796 eigenvalues EBANDS = -2692.78107179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48880038 eV energy without entropy = -416.49362834 energy(sigma->0) = -416.49040970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.1090490E+00 (-0.3558681E-03) number of electron 674.0000016 magnetization 1.5866268 augmentation part 200.2309496 magnetization 1.2806011 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.583501 electrons x Angstroem Tr[quadrupol] -14399.321781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009961 eV added-field ion interaction 40.172271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14090E+00 rms(broyden)= 0.14090E+00 rms(prec ) = 0.15387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 21.6057 3.2301 3.2301 2.5443 2.5009 2.5009 1.4579 1.4579 1.0960 1.0960 1.0221 1.0221 0.7832 0.7832 0.6422 0.6422 0.5701 0.5701 0.5763 0.5763 0.4070 0.4070 0.4048 0.4048 0.3602 0.1267 0.2967 0.2967 0.2739 0.2635 0.2303 0.2469 0.2418 0.1947 0.1947 0.1830 0.1766 0.1709 0.1640 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.81449082 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399844.01442906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25128659 PAW double counting = 62027.91849050 -60407.60974224 entropy T*S EENTRO = 0.00425549 eigenvalues EBANDS = -2701.67475362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59784937 eV energy without entropy = -416.60210486 energy(sigma->0) = -416.59926787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.4571398E-01 (-0.3221950E-03) number of electron 674.0000016 magnetization 1.3383624 augmentation part 200.2259323 magnetization 1.1551915 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.578489 electrons x Angstroem Tr[quadrupol] -14399.120527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009790 eV added-field ion interaction 38.101231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11695E+00 rms(broyden)= 0.11694E+00 rms(prec ) = 0.12945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 21.7401 3.2001 3.2001 2.7392 2.7392 2.1150 2.1150 1.3528 1.1113 1.1113 1.0289 1.0289 0.8667 0.8667 0.6427 0.6427 0.6244 0.6244 0.5718 0.5718 0.4075 0.4075 0.4065 0.4065 0.4103 0.1267 0.3342 0.3047 0.2852 0.2763 0.2595 0.2303 0.2481 0.2423 0.1947 0.1947 0.1830 0.1766 0.1709 0.1638 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.74362146 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399842.05645742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15841414 PAW double counting = 62026.22608707 -60405.93819980 entropy T*S EENTRO = 0.00338198 eigenvalues EBANDS = -2701.49296292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64356335 eV energy without entropy = -416.64694533 energy(sigma->0) = -416.64469067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11678 total energy-change (2. order) :-0.4294456E-01 (-0.6054192E-03) number of electron 674.0000016 magnetization 1.1057708 augmentation part 200.2183924 magnetization 0.9546259 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.587506 electrons x Angstroem Tr[quadrupol] -14398.441838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010098 eV added-field ion interaction 36.942202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90919E-01 rms(broyden)= 0.90908E-01 rms(prec ) = 0.10111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 21.9811 3.2018 3.2018 3.1542 3.1542 2.3553 2.3553 1.1861 1.1572 1.1572 1.0492 1.0492 0.9063 0.9063 0.6427 0.6427 0.6697 0.6697 0.5652 0.5652 0.5607 0.4075 0.4075 0.4045 0.4045 0.3544 0.1267 0.3118 0.2893 0.2893 0.2622 0.2622 0.2303 0.2472 0.2417 0.1947 0.1947 0.1830 0.1766 0.1709 0.1638 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.58428503 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399830.97302014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00659424 PAW double counting = 62032.26999364 -60412.07722586 entropy T*S EENTRO = 0.00293414 eigenvalues EBANDS = -2711.21262112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68650791 eV energy without entropy = -416.68944205 energy(sigma->0) = -416.68748595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12426 total energy-change (2. order) :-0.6057647E-01 (-0.1015950E-02) number of electron 674.0000016 magnetization 0.7694573 augmentation part 200.2070055 magnetization 0.6571710 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.578971 electrons x Angstroem Tr[quadrupol] -14397.647870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009807 eV added-field ion interaction 32.950638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69055E-01 rms(broyden)= 0.69040E-01 rms(prec ) = 0.81786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 22.1875 3.2154 3.2154 3.4169 3.4169 2.4250 2.4250 1.2403 1.1737 1.1737 1.0510 1.0510 0.8929 0.8929 0.6428 0.6428 0.7160 0.6516 0.6516 0.5603 0.5603 0.4712 0.4074 0.4074 0.4083 0.4083 0.3501 0.1267 0.2945 0.2945 0.2896 0.2645 0.2303 0.2506 0.2506 0.2421 0.1947 0.1947 0.1830 0.1766 0.1709 0.1638 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.59301238 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399821.39662983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82654873 PAW double counting = 62036.82687996 -60416.69531133 entropy T*S EENTRO = 0.00256371 eigenvalues EBANDS = -2716.61670012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74708438 eV energy without entropy = -416.74964808 energy(sigma->0) = -416.74793895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.3890516E-01 (-0.4730231E-03) number of electron 674.0000016 magnetization 0.4428877 augmentation part 200.1964874 magnetization 0.4001869 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.551577 electrons x Angstroem Tr[quadrupol] -14397.494112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008901 eV added-field ion interaction 29.745888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50445E-01 rms(broyden)= 0.50438E-01 rms(prec ) = 0.60076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 22.1795 4.0437 3.2142 3.2142 3.0271 3.0271 2.3139 1.6078 1.3113 1.1140 1.1140 1.0588 1.0588 0.8697 0.8697 0.6428 0.6428 0.6435 0.6435 0.6294 0.5641 0.5641 0.4075 0.4075 0.4055 0.4055 0.3599 0.1267 0.3375 0.2949 0.2949 0.2770 0.2616 0.2303 0.2482 0.2482 0.2414 0.1947 0.1947 0.1830 0.1766 0.1709 0.1638 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.38916849 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399822.48898654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74108844 PAW double counting = 62033.91158902 -60413.74703455 entropy T*S EENTRO = 0.00257193 eigenvalues EBANDS = -2712.30693847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78598953 eV energy without entropy = -416.78856146 energy(sigma->0) = -416.78684684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12681 total energy-change (2. order) :-0.8624076E-01 (-0.8249222E-03) number of electron 674.0000016 magnetization 0.2717690 augmentation part 200.1857481 magnetization 0.2796137 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.490617 electrons x Angstroem Tr[quadrupol] -14398.449769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007042 eV added-field ion interaction 44.024257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46209E-01 rms(broyden)= 0.46202E-01 rms(prec ) = 0.58458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 21.7014 4.3794 2.8312 2.8312 2.5340 2.5340 2.1259 1.4088 0.9628 0.9628 1.0021 1.0021 0.6753 0.6753 0.7626 0.6658 0.6182 0.6182 0.5121 0.5121 0.4723 0.0839 0.3736 0.3736 0.3422 0.3214 0.2901 0.2901 0.1644 0.1656 0.1710 0.1777 0.1824 0.1884 0.1952 0.2776 0.2377 0.2415 0.2471 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.66939603 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399826.71194343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61365520 PAW double counting = 62030.48563112 -60410.28695583 entropy T*S EENTRO = 0.00266023 eigenvalues EBANDS = -2722.35722575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87223029 eV energy without entropy = -416.87489052 energy(sigma->0) = -416.87311703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12097 total energy-change (2. order) :-0.1750339E-01 (-0.4277341E-03) number of electron 674.0000016 magnetization 0.1688531 augmentation part 200.1725176 magnetization 0.2019247 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.447219 electrons x Angstroem Tr[quadrupol] -14398.295742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005851 eV added-field ion interaction 29.455347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28461E-01 rms(broyden)= 0.28457E-01 rms(prec ) = 0.32763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.6177 5.8744 2.8653 2.8653 2.7184 2.3476 2.3476 1.2442 1.2442 0.9514 0.9514 0.8942 0.8942 0.6699 0.6699 0.7326 0.7031 0.5661 0.5661 0.5215 0.5215 0.0826 0.4176 0.3753 0.3753 0.3395 0.3089 0.1644 0.1656 0.1710 0.1773 0.1827 0.1885 0.1953 0.2848 0.2848 0.2720 0.2378 0.2416 0.2454 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.10167702 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399841.25509670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64332891 PAW double counting = 62024.20900221 -60403.90790171 entropy T*S EENTRO = 0.00266819 eigenvalues EBANDS = -2693.39596376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88973369 eV energy without entropy = -416.89240187 energy(sigma->0) = -416.89062308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12201 total energy-change (2. order) :-0.6214224E-01 (-0.4622821E-03) number of electron 674.0000016 magnetization 0.1814675 augmentation part 200.1588097 magnetization 0.2127737 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.397350 electrons x Angstroem Tr[quadrupol] -14398.972661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004619 eV added-field ion interaction 38.026229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30296E-01 rms(broyden)= 0.30293E-01 rms(prec ) = 0.40783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 21.6129 7.0952 2.8642 2.8642 2.7966 2.3232 2.3232 1.3189 1.3189 0.9503 0.9503 0.9666 0.9666 0.8166 0.6700 0.6700 0.6694 0.5789 0.5789 0.5257 0.5257 0.4728 0.0784 0.3806 0.3806 0.3606 0.3393 0.3034 0.2843 0.2843 0.2707 0.2538 0.2461 0.2371 0.2415 0.1645 0.1655 0.1947 0.1887 0.1826 0.1775 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.67379122 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399847.24804084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57581899 PAW double counting = 62024.31634505 -60403.99402914 entropy T*S EENTRO = 0.00257381 eigenvalues EBANDS = -2695.99088716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95187593 eV energy without entropy = -416.95444974 energy(sigma->0) = -416.95273387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.3485165E-01 (-0.3108800E-03) number of electron 674.0000016 magnetization 0.0638161 augmentation part 200.1516465 magnetization 0.0788249 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.355321 electrons x Angstroem Tr[quadrupol] -14399.284007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003694 eV added-field ion interaction 38.244699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25131E-01 rms(broyden)= 0.25129E-01 rms(prec ) = 0.34774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 21.9651 8.2446 2.8463 2.8463 2.9553 2.3690 2.3690 1.4527 1.4527 0.9522 0.9522 0.9936 0.9936 0.8118 0.6682 0.6682 0.6560 0.6560 0.5997 0.5997 0.5195 0.5195 0.0817 0.4166 0.3755 0.3755 0.3432 0.3162 0.2978 0.2838 0.2838 0.1645 0.1656 0.1710 0.1774 0.1825 0.1888 0.1947 0.2628 0.2524 0.2374 0.2460 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.89318665 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399853.97274893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54328968 PAW double counting = 62025.41826230 -60405.09337428 entropy T*S EENTRO = 0.00255611 eigenvalues EBANDS = -2689.49045126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98672758 eV energy without entropy = -416.98928368 energy(sigma->0) = -416.98757961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.5332663E-01 (-0.1941345E-03) number of electron 674.0000016 magnetization -0.0701656 augmentation part 200.1518033 magnetization -0.0474576 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.324418 electrons x Angstroem Tr[quadrupol] -14399.448160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003079 eV added-field ion interaction 35.886466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16491E-01 rms(broyden)= 0.16489E-01 rms(prec ) = 0.21887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 22.3680 8.8322 2.8394 2.8394 3.0782 2.5022 2.5022 1.5193 1.5193 0.9514 0.9514 1.0120 1.0120 0.7784 0.7784 0.6607 0.6607 0.6389 0.5879 0.5879 0.5387 0.5387 0.0841 0.4541 0.4041 0.3720 0.3720 0.3317 0.1647 0.1655 0.1711 0.1781 0.1813 0.1879 0.1947 0.3075 0.2840 0.2840 0.2743 0.2374 0.2547 0.2522 0.2470 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.53556820 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399859.09779121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48662091 PAW double counting = 62022.25927668 -60401.93011148 entropy T*S EENTRO = 0.00263749 eigenvalues EBANDS = -2682.00880694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04005421 eV energy without entropy = -417.04269170 energy(sigma->0) = -417.04093337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.4526203E-01 (-0.9428413E-04) number of electron 674.0000016 magnetization -0.0747213 augmentation part 200.1554680 magnetization -0.0396776 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.302857 electrons x Angstroem Tr[quadrupol] -14399.553871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002683 eV added-field ion interaction 33.501426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11472E-01 rms(broyden)= 0.11471E-01 rms(prec ) = 0.14887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 15.5103 9.4417 2.7873 2.7873 2.4268 2.0407 2.0407 1.3257 0.9272 0.9272 0.9515 0.9515 0.9656 0.9656 0.6675 0.6675 0.6824 0.6032 0.4756 0.4756 0.0968 0.4268 0.4020 0.4020 0.3501 0.1404 0.3230 0.1648 0.1648 0.1710 0.1774 0.1844 0.3040 0.2913 0.2189 0.2716 0.2536 0.2395 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.15092345 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399862.67443325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43835599 PAW double counting = 62018.68683805 -60398.35839286 entropy T*S EENTRO = 0.00270938 eigenvalues EBANDS = -2676.04386915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08531624 eV energy without entropy = -417.08802562 energy(sigma->0) = -417.08621936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.2159356E-01 (-0.4019363E-04) number of electron 674.0000016 magnetization -0.0146589 augmentation part 200.1567080 magnetization 0.0142399 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.291581 electrons x Angstroem Tr[quadrupol] -14399.695236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction 32.254108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92947E-02 rms(broyden)= 0.92940E-02 rms(prec ) = 0.99982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 15.4736 10.2991 2.8765 2.8765 2.2974 2.1861 1.8959 1.5009 0.9246 0.9246 0.9594 0.9594 0.9596 0.9596 0.6826 0.6826 0.7312 0.6119 0.4823 0.4823 0.4905 0.0870 0.4128 0.4128 0.3827 0.1396 0.3501 0.1645 0.1652 0.1712 0.1774 0.1844 0.3144 0.2956 0.2956 0.2166 0.2694 0.2501 0.2461 0.2461 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.90380161 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399866.51210415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42463648 PAW double counting = 62020.14526498 -60399.84271457 entropy T*S EENTRO = 0.00264589 eigenvalues EBANDS = -2670.94099218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10690979 eV energy without entropy = -417.10955568 energy(sigma->0) = -417.10779176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.1992365E-01 (-0.2835935E-04) number of electron 674.0000016 magnetization -0.0002028 augmentation part 200.1560168 magnetization 0.0125102 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.281494 electrons x Angstroem Tr[quadrupol] -14399.701556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002318 eV added-field ion interaction 31.138252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48587E-02 rms(broyden)= 0.48581E-02 rms(prec ) = 0.53801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 15.4470 11.0107 2.8540 2.8540 2.2896 2.2896 1.7963 1.7963 0.9228 0.9228 1.0000 1.0000 0.9716 0.9716 0.9601 0.6835 0.6835 0.6682 0.5900 0.4861 0.4861 0.0888 0.4251 0.4134 0.4134 0.1391 0.3488 0.3488 0.1642 0.1654 0.1712 0.1768 0.1843 0.3127 0.3011 0.2932 0.2172 0.2703 0.2517 0.2455 0.2455 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.78811431 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399868.07540241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40447307 PAW double counting = 62020.25408953 -60399.95537151 entropy T*S EENTRO = 0.00265530 eigenvalues EBANDS = -2668.25794389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12683344 eV energy without entropy = -417.12948874 energy(sigma->0) = -417.12771854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9650 total energy-change (2. order) :-0.1136060E-01 (-0.1426863E-04) number of electron 674.0000016 magnetization -0.0317454 augmentation part 200.1558101 magnetization -0.0247627 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.275256 electrons x Angstroem Tr[quadrupol] -14399.687329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002217 eV added-field ion interaction 29.626997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43689E-02 rms(broyden)= 0.43687E-02 rms(prec ) = 0.49205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 15.4264 11.5815 2.8223 2.8223 2.5222 2.5222 1.8319 1.8319 1.3170 0.9272 0.9272 1.0349 1.0349 0.9439 0.9439 0.7326 0.6472 0.6472 0.5919 0.5216 0.5017 0.5017 0.0929 0.4234 0.3937 0.3937 0.1395 0.3541 0.1641 0.1655 0.1711 0.1769 0.1843 0.2135 0.3239 0.3105 0.2895 0.2895 0.2703 0.2520 0.2452 0.2452 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.27696111 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399869.75773437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39608377 PAW double counting = 62020.45408958 -60400.15978218 entropy T*S EENTRO = 0.00264730 eigenvalues EBANDS = -2665.06301140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13819404 eV energy without entropy = -417.14084134 energy(sigma->0) = -417.13907647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8765 total energy-change (2. order) :-0.4637480E-02 (-0.7362491E-05) number of electron 674.0000016 magnetization 0.0016594 augmentation part 200.1560310 magnetization 0.0121530 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.271812 electrons x Angstroem Tr[quadrupol] -14399.685982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002161 eV added-field ion interaction 28.445300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44834E-02 rms(broyden)= 0.44833E-02 rms(prec ) = 0.50485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 15.2659 12.0152 2.7720 2.7720 2.6354 2.6354 1.8890 1.8890 1.5044 0.9388 0.9388 1.0608 1.0608 0.9255 0.9255 0.7473 0.6354 0.6354 0.6058 0.5816 0.4957 0.4957 0.0969 0.4210 0.4028 0.4028 0.1400 0.3552 0.1641 0.1656 0.1711 0.1770 0.1842 0.3397 0.2140 0.3185 0.3066 0.2925 0.2711 0.2644 0.2526 0.2391 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.09531979 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.06244272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39375159 PAW double counting = 62020.05262050 -60399.75837256 entropy T*S EENTRO = 0.00266377 eigenvalues EBANDS = -2662.57892404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14283152 eV energy without entropy = -417.14549529 energy(sigma->0) = -417.14371945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7681 total energy-change (2. order) :-0.1123381E-02 (-0.3016587E-05) number of electron 674.0000016 magnetization 0.0315379 augmentation part 200.1553678 magnetization 0.0339543 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.270605 electrons x Angstroem Tr[quadrupol] -14399.691311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002142 eV added-field ion interaction 28.318952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30372E-02 rms(broyden)= 0.30371E-02 rms(prec ) = 0.34514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 12.5822 3.5961 3.0036 3.0036 2.5461 2.5461 1.6750 1.2975 0.9594 0.9594 1.0842 0.9298 0.7984 0.7984 0.6439 0.6439 0.5975 0.5975 0.5481 0.5030 0.5030 0.0809 0.4162 0.3941 0.1639 0.1653 0.1710 0.1839 0.1800 0.3477 0.3477 0.3064 0.3116 0.2911 0.2699 0.2570 0.2531 0.2440 0.2440 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.96899068 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.65441486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39539206 PAW double counting = 62020.50677792 -60400.21249081 entropy T*S EENTRO = 0.00264094 eigenvalues EBANDS = -2661.86340298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14395490 eV energy without entropy = -417.14659584 energy(sigma->0) = -417.14483521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7812 total energy-change (2. order) : 0.1318034E-02 (-0.5688330E-05) number of electron 674.0000016 magnetization 0.0035584 augmentation part 200.1557648 magnetization 0.0008200 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.273259 electrons x Angstroem Tr[quadrupol] -14399.703835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002185 eV added-field ion interaction 28.596692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21359E-02 rms(broyden)= 0.21353E-02 rms(prec ) = 0.24967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 12.5971 4.0687 3.0166 3.0166 2.5943 2.5943 1.6171 1.3169 1.3169 0.9620 0.9620 0.9986 0.8771 0.7321 0.6991 0.6991 0.6097 0.6097 0.5222 0.5222 0.5493 0.0857 0.4308 0.3928 0.3594 0.3516 0.1639 0.1652 0.1711 0.1839 0.1795 0.3098 0.3098 0.2911 0.2729 0.2706 0.2580 0.2517 0.2389 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.24668799 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.81809555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40274117 PAW double counting = 62020.78826486 -60400.49294923 entropy T*S EENTRO = 0.00262459 eigenvalues EBANDS = -2661.98446284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14263687 eV energy without entropy = -417.14526145 energy(sigma->0) = -417.14351173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) :-0.1239633E-02 (-0.9646459E-06) number of electron 674.0000016 magnetization 0.0082698 augmentation part 200.1564285 magnetization 0.0110562 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.272515 electrons x Angstroem Tr[quadrupol] -14399.702052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002173 eV added-field ion interaction 28.518867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17479E-02 rms(broyden)= 0.17476E-02 rms(prec ) = 0.18529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 12.6436 4.5058 3.0249 3.0249 2.6246 2.6246 1.6752 1.4012 1.4012 0.9451 0.9451 1.0102 0.9460 0.7763 0.7763 0.6305 0.6305 0.6490 0.5965 0.5387 0.5387 0.4959 0.0828 0.4002 0.3751 0.3526 0.1639 0.1653 0.1711 0.1837 0.1796 0.3174 0.3174 0.3089 0.2914 0.2697 0.2336 0.2533 0.2533 0.2495 0.2446 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.16887492 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.91684806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40164387 PAW double counting = 62020.42745680 -60400.13121926 entropy T*S EENTRO = 0.00265048 eigenvalues EBANDS = -2661.80898740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14387650 eV energy without entropy = -417.14652698 energy(sigma->0) = -417.14475999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6300 total energy-change (2. order) :-0.7026510E-03 (-0.6904242E-06) number of electron 674.0000016 magnetization 0.0053261 augmentation part 200.1566410 magnetization 0.0069644 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.272430 electrons x Angstroem Tr[quadrupol] -14399.695310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002171 eV added-field ion interaction 28.509937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11816E-02 rms(broyden)= 0.11814E-02 rms(prec ) = 0.12702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 13.3438 5.1080 2.9311 2.9311 2.6141 2.6141 1.6538 1.6538 1.3612 0.9863 0.9863 1.0451 0.9674 0.7784 0.7784 0.7673 0.5770 0.5770 0.5976 0.5976 0.5969 0.5071 0.5071 0.0853 0.3853 0.3853 0.3467 0.1638 0.1654 0.1710 0.1835 0.1801 0.3275 0.3139 0.3072 0.2913 0.2701 0.2589 0.2342 0.2515 0.2439 0.2439 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.15994641 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.96706304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40162104 PAW double counting = 62020.51430969 -60400.21782272 entropy T*S EENTRO = 0.00263819 eigenvalues EBANDS = -2661.75076087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14457915 eV energy without entropy = -417.14721734 energy(sigma->0) = -417.14545855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5976 total energy-change (2. order) :-0.7381604E-03 (-0.4734821E-06) number of electron 674.0000016 magnetization 0.0037726 augmentation part 200.1568660 magnetization 0.0057558 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.272270 electrons x Angstroem Tr[quadrupol] -14399.687596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002169 eV added-field ion interaction 28.493213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10423E-02 rms(broyden)= 0.10420E-02 rms(prec ) = 0.12467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1613 13.5074 5.5255 2.9376 2.9376 2.6323 2.6323 1.7816 1.7816 1.2816 0.9960 0.9960 1.0985 0.9559 0.8749 0.8749 0.8363 0.5955 0.5955 0.6028 0.6028 0.5622 0.5622 0.5062 0.0865 0.4085 0.3826 0.3661 0.3497 0.1637 0.1656 0.1709 0.1835 0.1798 0.3272 0.3132 0.3033 0.2895 0.2222 0.2697 0.2583 0.2510 0.2443 0.2443 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.14322530 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.97037236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40102568 PAW double counting = 62020.58305840 -60400.28636869 entropy T*S EENTRO = 0.00264584 eigenvalues EBANDS = -2661.73108363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14531731 eV energy without entropy = -417.14796315 energy(sigma->0) = -417.14619926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.5573443E-03 (-0.6193261E-06) number of electron 674.0000016 magnetization 0.0167570 augmentation part 200.1569895 magnetization 0.0186175 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.272997 electrons x Angstroem Tr[quadrupol] -14399.634148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002180 eV added-field ion interaction 27.754741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11795E-02 rms(broyden)= 0.11792E-02 rms(prec ) = 0.16078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 5.9958 5.5400 2.8003 1.8261 1.8261 2.2573 2.0539 1.7300 1.2873 0.8719 0.8719 0.9801 0.9801 0.7951 0.6705 0.6705 0.6101 0.6101 0.5609 0.5609 0.0862 0.4456 0.4456 0.3861 0.1709 0.1637 0.1656 0.1818 0.3620 0.3357 0.3324 0.3116 0.3001 0.2228 0.2716 0.2624 0.2508 0.2453 0.2453 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.40474133 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.90047898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40095870 PAW double counting = 62020.68558626 -60400.38821603 entropy T*S EENTRO = 0.00264870 eigenvalues EBANDS = -2661.06366679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14587466 eV energy without entropy = -417.14852335 energy(sigma->0) = -417.14675756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6472 total energy-change (2. order) :-0.5031641E-03 (-0.4963683E-06) number of electron 674.0000016 magnetization 0.0074113 augmentation part 200.1567842 magnetization 0.0056337 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.273386 electrons x Angstroem Tr[quadrupol] -14399.611476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002187 eV added-field ion interaction 27.794273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74283E-03 rms(broyden)= 0.74245E-03 rms(prec ) = 0.87672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 6.5291 5.3579 2.9182 2.3559 2.3559 1.8333 1.8333 1.7418 1.3197 1.0162 1.0162 0.8524 0.8524 0.7583 0.7303 0.7303 0.6500 0.5745 0.5745 0.5571 0.0854 0.4781 0.4781 0.3827 0.3728 0.1710 0.1637 0.1656 0.1816 0.3533 0.3277 0.3142 0.3142 0.2999 0.2214 0.2715 0.2619 0.2502 0.2454 0.2454 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.44426699 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.71778109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40058163 PAW double counting = 62020.84175736 -60400.54300651 entropy T*S EENTRO = 0.00264464 eigenvalues EBANDS = -2661.28739298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14637782 eV energy without entropy = -417.14902246 energy(sigma->0) = -417.14725937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6408 total energy-change (2. order) :-0.5598614E-03 (-0.6293807E-06) number of electron 674.0000016 magnetization 0.0061788 augmentation part 200.1569982 magnetization 0.0056622 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.277883 electrons x Angstroem Tr[quadrupol] -14398.892540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002259 eV added-field ion interaction 14.156773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41577E-02 rms(broyden)= 0.41574E-02 rms(prec ) = 0.60847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9820 6.6128 5.4996 2.9349 2.5397 2.3283 1.7813 1.7813 1.7464 1.3430 1.0128 1.0128 0.8532 0.8532 0.8870 0.8009 0.0297 0.6544 0.6544 0.5987 0.5987 0.5317 0.5123 0.5123 0.4363 0.1636 0.1653 0.1709 0.1756 0.3777 0.3626 0.3365 0.3365 0.3196 0.2992 0.2891 0.2252 0.2730 0.2569 0.2390 0.2467 0.2467 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.80669483 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.58249003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39952660 PAW double counting = 62020.80964812 -60400.51065271 entropy T*S EENTRO = 0.00264435 eigenvalues EBANDS = -2647.78486098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14693768 eV energy without entropy = -417.14958203 energy(sigma->0) = -417.14781913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) :-0.6216493E-04 (-0.9027603E-07) number of electron 674.0000016 magnetization 0.0012643 augmentation part 200.1570385 magnetization 0.0008340 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.278453 electrons x Angstroem Tr[quadrupol] -14398.551410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002268 eV added-field ion interaction 7.539397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35134E-02 rms(broyden)= 0.35133E-02 rms(prec ) = 0.51800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 6.4573 5.5125 2.9630 2.5562 2.3593 1.8437 1.8437 1.7465 1.3966 1.0608 1.0608 1.0360 0.8558 0.8558 0.0363 0.7638 0.6794 0.6794 0.6615 0.5905 0.5905 0.5122 0.5075 0.5075 0.4142 0.1637 0.1655 0.1709 0.1751 0.3797 0.3655 0.3375 0.3375 0.3189 0.2988 0.2196 0.2793 0.2735 0.2583 0.2397 0.2462 0.2462 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.18930967 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.47759482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39935805 PAW double counting = 62020.81886441 -60400.52005860 entropy T*S EENTRO = 0.00264584 eigenvalues EBANDS = -2641.27207655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14699985 eV energy without entropy = -417.14964569 energy(sigma->0) = -417.14788179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4183 total energy-change (2. order) :-0.5709193E-04 (-0.1031195E-06) number of electron 674.0000016 magnetization 0.0069242 augmentation part 200.1570884 magnetization 0.0075372 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.277898 electrons x Angstroem Tr[quadrupol] -14398.421707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002259 eV added-field ion interaction 5.036946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19800E-02 rms(broyden)= 0.19798E-02 rms(prec ) = 0.28913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 7.2713 5.4433 3.8584 2.6714 2.2837 1.8251 1.8251 1.7395 1.1682 1.1682 1.0238 1.0238 0.8473 0.8473 0.8958 0.0244 0.6624 0.6302 0.6302 0.6105 0.6105 0.5726 0.5726 0.5351 0.4520 0.3824 0.3666 0.3666 0.1637 0.1653 0.1709 0.1753 0.2027 0.3321 0.3192 0.3071 0.2973 0.2209 0.2719 0.2541 0.2541 0.2410 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68686774 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.37587839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39905923 PAW double counting = 62020.79430494 -60400.49572355 entropy T*S EENTRO = 0.00264344 eigenvalues EBANDS = -2638.87088251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14705694 eV energy without entropy = -417.14970038 energy(sigma->0) = -417.14793809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6072 total energy-change (2. order) :-0.1972242E-03 (-0.3524241E-06) number of electron 674.0000016 magnetization -0.0014381 augmentation part 200.1569436 magnetization -0.0024050 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.276186 electrons x Angstroem Tr[quadrupol] -14398.372844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002232 eV added-field ion interaction 4.181881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36717E-03 rms(broyden)= 0.36579E-03 rms(prec ) = 0.43631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1007 9.5522 7.4114 3.3075 2.7525 2.3539 1.6431 1.6431 1.1978 1.0337 0.7599 0.7599 0.9236 0.0153 0.8117 0.7427 0.6837 0.6837 0.5488 0.5488 0.5805 0.5311 0.4594 0.4594 0.4136 0.1740 0.1651 0.1637 0.3880 0.1898 0.3626 0.3366 0.3366 0.3181 0.3011 0.2219 0.2706 0.2518 0.2395 0.2462 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.83183001 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.29082420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39875478 PAW double counting = 62020.88138145 -60400.58294712 entropy T*S EENTRO = 0.00264525 eigenvalues EBANDS = -2638.10064648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14725416 eV energy without entropy = -417.14989941 energy(sigma->0) = -417.14813591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5259 total energy-change (2. order) :-0.2173622E-03 (-0.3633526E-06) number of electron 674.0000016 magnetization 0.0011535 augmentation part 200.1569656 magnetization 0.0017885 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.275106 electrons x Angstroem Tr[quadrupol] -14398.368597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002214 eV added-field ion interaction 4.165520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12805E-02 rms(broyden)= 0.12802E-02 rms(prec ) = 0.18567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 10.0027 7.7461 3.3491 2.7973 2.3472 1.6623 1.6623 1.1967 0.7819 0.7819 1.0191 0.9390 0.7813 0.7813 0.7799 0.7210 0.0154 0.6112 0.6112 0.6147 0.5402 0.4729 0.4729 0.4213 0.1652 0.1637 0.1747 0.1821 0.3846 0.3547 0.3547 0.3606 0.3268 0.3147 0.3006 0.2199 0.2707 0.2513 0.2466 0.2443 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.81548667 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.20122958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39814798 PAW double counting = 62020.83662316 -60400.53856480 entropy T*S EENTRO = 0.00264416 eigenvalues EBANDS = -2638.17313128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14747153 eV energy without entropy = -417.15011569 energy(sigma->0) = -417.14835291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3288 total energy-change (2. order) :-0.7126712E-04 (-0.9783102E-07) number of electron 674.0000016 magnetization 0.0002212 augmentation part 200.1569111 magnetization 0.0001347 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.274632 electrons x Angstroem Tr[quadrupol] -14398.367086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002207 eV added-field ion interaction 4.158341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12082E-02 rms(broyden)= 0.12080E-02 rms(prec ) = 0.17719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 10.4832 7.8369 3.3496 2.7616 2.3631 1.6713 1.6713 1.2383 1.0823 1.0823 0.7911 0.7911 0.9234 0.8541 0.7226 0.7226 0.0141 0.6103 0.6103 0.6082 0.6008 0.4852 0.4852 0.3966 0.3966 0.3739 0.3739 0.1652 0.1637 0.1745 0.1869 0.3677 0.3489 0.2141 0.3253 0.3052 0.3006 0.2707 0.2515 0.2387 0.2456 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80831568 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.19058507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39811232 PAW double counting = 62020.86856738 -60400.57069022 entropy T*S EENTRO = 0.00264493 eigenvalues EBANDS = -2638.17645995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14754279 eV energy without entropy = -417.15018772 energy(sigma->0) = -417.14842443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2795 total energy-change (2. order) :-0.3268974E-04 (-0.3657735E-07) number of electron 674.0000016 magnetization 0.0006162 augmentation part 200.1569119 magnetization 0.0006474 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.274414 electrons x Angstroem Tr[quadrupol] -14398.408719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002203 eV added-field ion interaction 4.973793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94366E-03 rms(broyden)= 0.94339E-03 rms(prec ) = 0.13789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 11.0137 7.9396 3.4512 2.8644 2.3026 1.6303 1.6303 1.4875 1.3372 1.2127 0.8006 0.8006 0.9332 0.8160 0.7393 0.7393 0.7041 0.0142 0.6097 0.6097 0.5630 0.5630 0.4516 0.4516 0.4355 0.1653 0.1637 0.1745 0.1823 0.2087 0.3812 0.3684 0.3684 0.3391 0.3243 0.3243 0.3011 0.2696 0.2642 0.2350 0.2509 0.2435 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.62377143 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.19529944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39817519 PAW double counting = 62020.84967066 -60400.55183717 entropy T*S EENTRO = 0.00264370 eigenvalues EBANDS = -2638.98725199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14757548 eV energy without entropy = -417.15021918 energy(sigma->0) = -417.14845671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3137 total energy-change (2. order) :-0.2246644E-04 (-0.4996829E-07) number of electron 674.0000016 magnetization -0.0000564 augmentation part 200.1568925 magnetization -0.0001399 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.274190 electrons x Angstroem Tr[quadrupol] -14398.449744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002199 eV added-field ion interaction 5.787825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57927E-03 rms(broyden)= 0.57883E-03 rms(prec ) = 0.84682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 11.1468 7.9436 3.4101 2.9646 2.3235 2.1380 1.6451 1.6451 1.1850 1.1850 0.8248 0.8248 0.9362 0.7768 0.7768 0.7848 0.0144 0.7311 0.6185 0.6185 0.6266 0.5184 0.5184 0.4752 0.4235 0.4235 0.4032 0.1652 0.1637 0.1751 0.1811 0.1864 0.3473 0.3473 0.3565 0.2192 0.3241 0.3120 0.3010 0.2706 0.2505 0.2430 0.2487 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.43780608 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.18762540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39825731 PAW double counting = 62020.85577002 -60400.55803720 entropy T*S EENTRO = 0.00264512 eigenvalues EBANDS = -2639.80896603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14759795 eV energy without entropy = -417.15024307 energy(sigma->0) = -417.14847965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.5736598E-05 (-0.1459265E-07) number of electron 674.0000016 magnetization -0.0000564 augmentation part 200.1568925 magnetization -0.0001399 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.274072 electrons x Angstroem Tr[quadrupol] -14398.491814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002198 eV added-field ion interaction 6.603058 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25304144 Ewald energy TEWEN = 350056.76191883 -Hartree energ DENC = -399871.19742166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39838048 PAW double counting = 62020.84182821 -60400.54417539 entropy T*S EENTRO = 0.00264465 eigenvalues EBANDS = -2640.61445356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14760369 eV energy without entropy = -417.15024833 energy(sigma->0) = -417.14848523 -------------------------------------------------------------------------------------------------------- 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 -74.0327 2 -74.0313 3 -74.0334 4 -74.0301 5 -74.0277 6 -74.0124 7 -74.0305 8 -74.0276 9 -74.0137 10 -74.0284 11 -74.0309 12 -74.0294 13 -74.0132 14 -74.0274 15 -74.0277 16 -74.0129 17 -74.5361 18 -74.5286 19 -74.5358 20 -74.5190 21 -74.5344 22 -74.5197 23 -74.5300 24 -74.4998 25 -74.5353 26 -74.5375 27 -74.5214 28 -74.5069 29 -74.5502 30 -74.5454 31 -74.5029 32 -74.5462 33 -74.4984 34 -74.4910 35 -74.5122 36 -74.5032 37 -74.5010 38 -74.5061 39 -74.5070 40 -74.5008 41 -74.5011 42 -74.5095 43 -74.5071 44 -74.5063 45 -74.5048 46 -74.5104 47 -74.5068 48 -74.4989 49 -74.0414 50 -73.9757 51 -74.3117 52 -73.9834 53 -73.9779 54 -73.9973 55 -73.9721 56 -74.0129 57 -73.9767 58 -73.9774 59 -73.9934 60 -74.0072 61 -74.0062 62 -73.9913 63 -74.0134 64 -74.0059 65 -41.6007 66 -41.4461 67 -40.1561 68 -40.8197 69 -78.2893 70 -77.3691 71 -75.7301 72 -75.8105 73 -94.1518 E-fermi : -0.3381 XC(G=0): -5.1616 alpha+bet : -5.3740 Fermi energy: -0.3381358799 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3306 1.00000 3 -21.7179 1.00000 4 -20.1430 1.00000 5 -10.5803 1.00000 6 -10.3161 1.00000 7 -9.9668 1.00000 8 -9.7460 1.00000 9 -8.6139 1.00000 10 -8.1375 1.00000 11 -8.1325 1.00000 12 -8.1310 1.00000 13 -8.1266 1.00000 14 -8.1205 1.00000 15 -8.1190 1.00000 16 -7.8106 1.00000 17 -7.4852 1.00000 18 -7.4329 1.00000 19 -7.2258 1.00000 20 -7.1967 1.00000 21 -7.1927 1.00000 22 -7.1391 1.00000 23 -7.0532 1.00000 24 -7.0507 1.00000 25 -7.0497 1.00000 26 -7.0439 1.00000 27 -7.0421 1.00000 28 -7.0405 1.00000 29 -7.0389 1.00000 30 -7.0370 1.00000 31 -6.8753 1.00000 32 -6.5914 1.00000 33 -6.5882 1.00000 34 -6.5811 1.00000 35 -6.3013 1.00000 36 -6.2960 1.00000 37 -6.2953 1.00000 38 -6.2868 1.00000 39 -6.2857 1.00000 40 -6.2843 1.00000 41 -6.2827 1.00000 42 -6.2790 1.00000 43 -6.2779 1.00000 44 -6.2770 1.00000 45 -6.2764 1.00000 46 -6.2748 1.00000 47 -6.2737 1.00000 48 -6.2717 1.00000 49 -6.2680 1.00000 50 -6.1950 1.00000 51 -6.1877 1.00000 52 -6.1847 1.00000 53 -6.1532 1.00000 54 -6.1427 1.00000 55 -6.1314 1.00000 56 -6.1271 1.00000 57 -6.1226 1.00000 58 -6.1191 1.00000 59 -6.0418 1.00000 60 -5.9490 1.00000 61 -5.9293 1.00000 62 -5.9257 1.00000 63 -5.9231 1.00000 64 -5.9181 1.00000 65 -5.9108 1.00000 66 -5.8881 1.00000 67 -5.8093 1.00000 68 -5.8027 1.00000 69 -5.8000 1.00000 70 -5.7979 1.00000 71 -5.7955 1.00000 72 -5.7941 1.00000 73 -5.7135 1.00000 74 -5.4591 1.00000 75 -5.4521 1.00000 76 -5.4502 1.00000 77 -5.4489 1.00000 78 -5.4475 1.00000 79 -5.4449 1.00000 80 -5.3898 1.00000 81 -5.3679 1.00000 82 -5.3628 1.00000 83 -5.3057 1.00000 84 -5.2994 1.00000 85 -5.2958 1.00000 86 -5.2956 1.00000 87 -5.2947 1.00000 88 -5.2732 1.00000 89 -5.2595 1.00000 90 -5.2584 1.00000 91 -5.2539 1.00000 92 -5.2511 1.00000 93 -5.2471 1.00000 94 -5.2440 1.00000 95 -4.9703 1.00000 96 -4.8644 1.00000 97 -4.8525 1.00000 98 -4.8498 1.00000 99 -4.8466 1.00000 100 -4.8405 1.00000 101 -4.8137 1.00000 102 -4.7954 1.00000 103 -4.7938 1.00000 104 -4.7881 1.00000 105 -4.7855 1.00000 106 -4.7837 1.00000 107 -4.7826 1.00000 108 -4.7816 1.00000 109 -4.7769 1.00000 110 -4.7769 1.00000 111 -4.7730 1.00000 112 -4.7701 1.00000 113 -4.7252 1.00000 114 -4.6448 1.00000 115 -4.6391 1.00000 116 -4.6350 1.00000 117 -4.6326 1.00000 118 -4.6302 1.00000 119 -4.5650 1.00000 120 -4.3677 1.00000 121 -4.3563 1.00000 122 -4.3522 1.00000 123 -4.3494 1.00000 124 -4.3448 1.00000 125 -4.3425 1.00000 126 -4.3403 1.00000 127 -4.3377 1.00000 128 -4.3072 1.00000 129 -4.2517 1.00000 130 -4.2485 1.00000 131 -4.2373 1.00000 132 -4.2185 1.00000 133 -4.2018 1.00000 134 -4.1922 1.00000 135 -4.1861 1.00000 136 -4.1832 1.00000 137 -4.1805 1.00000 138 -4.1753 1.00000 139 -4.1283 1.00000 140 -4.0430 1.00000 141 -4.0368 1.00000 142 -4.0318 1.00000 143 -4.0292 1.00000 144 -4.0271 1.00000 145 -4.0229 1.00000 146 -4.0195 1.00000 147 -4.0140 1.00000 148 -3.9959 1.00000 149 -3.9104 1.00000 150 -3.9083 1.00000 151 -3.8147 1.00000 152 -3.8110 1.00000 153 -3.8062 1.00000 154 -3.8042 1.00000 155 -3.7999 1.00000 156 -3.7833 1.00000 157 -3.7300 1.00000 158 -3.7229 1.00000 159 -3.7193 1.00000 160 -3.5737 1.00000 161 -3.5597 1.00000 162 -3.5594 1.00000 163 -3.5566 1.00000 164 -3.5537 1.00000 165 -3.5447 1.00000 166 -3.4830 1.00000 167 -3.4713 1.00000 168 -3.4673 1.00000 169 -3.4643 1.00000 170 -3.4531 1.00000 171 -3.4477 1.00000 172 -3.4443 1.00000 173 -3.4416 1.00000 174 -3.3981 1.00000 175 -3.3936 1.00000 176 -3.3822 1.00000 177 -3.3733 1.00000 178 -3.3680 1.00000 179 -3.3670 1.00000 180 -3.3650 1.00000 181 -3.3631 1.00000 182 -3.3604 1.00000 183 -3.3583 1.00000 184 -3.3570 1.00000 185 -3.3565 1.00000 186 -3.3539 1.00000 187 -3.3485 1.00000 188 -3.3469 1.00000 189 -3.3422 1.00000 190 -3.3417 1.00000 191 -3.3384 1.00000 192 -3.3360 1.00000 193 -3.3207 1.00000 194 -3.2258 1.00000 195 -3.2232 1.00000 196 -3.2152 1.00000 197 -3.2125 1.00000 198 -3.2089 1.00000 199 -3.2065 1.00000 200 -3.1630 1.00000 201 -3.1623 1.00000 202 -3.1567 1.00000 203 -3.1467 1.00000 204 -3.1407 1.00000 205 -3.1244 1.00000 206 -3.1076 1.00000 207 -3.0692 1.00000 208 -3.0639 1.00000 209 -3.0624 1.00000 210 -3.0422 1.00000 211 -3.0378 1.00000 212 -3.0334 1.00000 213 -3.0223 1.00000 214 -3.0165 1.00000 215 -2.9821 1.00000 216 -2.9427 1.00000 217 -2.6624 1.00000 218 -2.6581 1.00000 219 -2.6573 1.00000 220 -2.6558 1.00000 221 -2.6533 1.00000 222 -2.6479 1.00000 223 -2.5811 1.00000 224 -2.5799 1.00000 225 -2.5770 1.00000 226 -2.5735 1.00000 227 -2.5725 1.00000 228 -2.5691 1.00000 229 -2.5534 1.00000 230 -2.5499 1.00000 231 -2.5452 1.00000 232 -2.5245 1.00000 233 -2.4711 1.00000 234 -2.4618 1.00000 235 -2.4365 1.00000 236 -2.3950 1.00000 237 -2.3910 1.00000 238 -2.3849 1.00000 239 -2.3833 1.00000 240 -2.3806 1.00000 241 -2.3719 1.00000 242 -2.2997 1.00000 243 -2.2831 1.00000 244 -2.2786 1.00000 245 -2.2738 1.00000 246 -2.2717 1.00000 247 -2.1777 1.00000 248 -2.0189 1.00000 249 -2.0106 1.00000 250 -2.0078 1.00000 251 -1.9897 1.00000 252 -1.9889 1.00000 253 -1.9873 1.00000 254 -1.9391 1.00000 255 -1.9243 1.00000 256 -1.9188 1.00000 257 -1.9077 1.00000 258 -1.8958 1.00000 259 -1.8915 1.00000 260 -1.8898 1.00000 261 -1.8886 1.00000 262 -1.8590 1.00000 263 -1.8583 1.00000 264 -1.8554 1.00000 265 -1.8534 1.00000 266 -1.8521 1.00000 267 -1.8468 1.00000 268 -1.7131 1.00000 269 -1.7058 1.00000 270 -1.7022 1.00000 271 -1.6976 1.00000 272 -1.6883 1.00000 273 -1.6712 1.00000 274 -1.6692 1.00000 275 -1.6260 1.00000 276 -1.6143 1.00000 277 -1.6097 1.00000 278 -1.6062 1.00000 279 -1.5864 1.00000 280 -1.5665 1.00000 281 -1.5657 1.00000 282 -1.5569 1.00000 283 -1.5534 1.00000 284 -1.5514 1.00000 285 -1.5494 1.00000 286 -1.5441 1.00000 287 -1.4230 1.00000 288 -1.4203 1.00000 289 -1.4168 1.00000 290 -1.4064 1.00000 291 -1.4038 1.00000 292 -1.4006 1.00000 293 -1.3982 1.00000 294 -1.3690 1.00000 295 -1.3035 1.00000 296 -1.2991 1.00000 297 -1.2869 1.00000 298 -1.1114 1.00000 299 -1.1062 1.00000 300 -1.0796 1.00000 301 -0.9102 1.00000 302 -0.9011 1.00000 303 -0.8801 1.00000 304 -0.8738 1.00000 305 -0.8711 1.00000 306 -0.8675 1.00000 307 -0.8259 1.00000 308 -0.8238 1.00000 309 -0.7898 1.00000 310 -0.6855 1.00000 311 -0.6786 1.00000 312 -0.6750 1.00000 313 -0.6698 1.00000 314 -0.6668 1.00000 315 -0.6024 1.00000 316 -0.5746 1.00000 317 -0.5653 1.00000 318 -0.5016 1.00002 319 -0.4770 1.00031 320 -0.4749 1.00038 321 -0.4674 1.00078 322 -0.3703 0.93870 323 -0.3602 0.83602 324 -0.3153 0.15512 325 -0.3125 0.12282 326 -0.2986 0.01262 327 -0.2973 0.00563 328 -0.2958 -0.00118 329 -0.2934 -0.01065 330 -0.2929 -0.01233 331 -0.2896 -0.02185 332 -0.2873 -0.02682 333 -0.2864 -0.02842 334 -0.2852 -0.03014 335 -0.2673 -0.03113 336 -0.2512 -0.01687 337 -0.2483 -0.01455 338 -0.2457 -0.01261 339 -0.0972 -0.00000 340 -0.0937 -0.00000 341 -0.0806 -0.00000 342 -0.0724 -0.00000 343 -0.0709 -0.00000 344 -0.0683 -0.00000 345 -0.0643 -0.00000 346 -0.0640 -0.00000 347 -0.0457 -0.00000 348 -0.0442 -0.00000 349 -0.0401 -0.00000 350 -0.0362 -0.00000 351 -0.0337 -0.00000 352 -0.0312 -0.00000 353 0.1023 -0.00000 354 0.2227 -0.00000 355 0.2248 -0.00000 356 0.2284 -0.00000 357 0.2510 -0.00000 358 0.2529 -0.00000 359 0.2642 -0.00000 360 0.3652 -0.00000 361 0.5985 -0.00000 362 0.6028 -0.00000 363 0.6558 -0.00000 364 1.7126 0.00000 365 1.7137 0.00000 366 1.7154 0.00000 367 1.7178 0.00000 368 1.7189 0.00000 369 1.7197 0.00000 370 1.9241 0.00000 371 2.0014 0.00000 372 2.0299 0.00000 373 2.0390 0.00000 374 2.0521 0.00000 375 2.0553 0.00000 376 2.0650 0.00000 377 2.0689 0.00000 378 2.1849 0.00000 379 2.2324 0.00000 380 2.2358 0.00000 381 2.2447 0.00000 382 2.2518 0.00000 383 2.2578 0.00000 384 2.2838 0.00000 385 2.3740 0.00000 386 2.3854 0.00000 387 2.4085 0.00000 388 2.4396 0.00000 389 2.7321 0.00000 390 2.7387 0.00000 391 2.7440 0.00000 392 3.3393 0.00000 393 3.3638 0.00000 394 3.3686 0.00000 395 3.3759 0.00000 396 3.3907 0.00000 397 3.4771 0.00000 398 4.0741 0.00000 399 4.1716 0.00000 400 4.2484 0.00000 401 4.3496 0.00000 402 4.3750 0.00000 403 4.4416 0.00000 404 4.6459 0.00000 405 5.1213 0.00000 406 5.1750 0.00000 407 5.1913 0.00000 408 5.2101 0.00000 409 5.2368 0.00000 410 5.2497 0.00000 411 5.2565 0.00000 412 5.3344 0.00000 413 5.4440 0.00000 414 5.6076 0.00000 415 5.6304 0.00000 416 5.7060 0.00000 417 5.7240 0.00000 418 5.7551 0.00000 419 5.7784 0.00000 420 5.9003 0.00000 421 5.9497 0.00000 422 6.0321 0.00000 423 6.0801 0.00000 424 6.1959 0.00000 425 6.2349 0.00000 426 6.2906 0.00000 427 6.3067 0.00000 428 6.3638 0.00000 429 6.3834 0.00000 430 6.5324 0.00000 431 6.6975 0.00000 432 6.7825 0.00000 433 6.8081 0.00000 434 6.8525 0.00000 435 6.8862 0.00000 436 6.9246 0.00000 437 7.0161 0.00000 438 7.0301 0.00000 439 7.0362 0.00000 440 7.0467 0.00000 441 7.1066 0.00000 442 7.2143 0.00000 443 7.2631 0.00000 444 7.3099 0.00000 445 7.4283 0.00000 446 7.4540 0.00000 447 7.4713 0.00000 448 7.5513 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1747 1.00000 2 -22.3305 1.00000 3 -21.7177 1.00000 4 -20.1429 1.00000 5 -10.5800 1.00000 6 -10.3160 1.00000 7 -9.7483 1.00000 8 -9.7209 1.00000 9 -9.0436 1.00000 10 -8.4357 1.00000 11 -8.4329 1.00000 12 -8.3746 1.00000 13 -7.8298 1.00000 14 -7.7173 1.00000 15 -7.5446 1.00000 16 -7.5423 1.00000 17 -7.4135 1.00000 18 -7.2493 1.00000 19 -7.2367 1.00000 20 -7.2060 1.00000 21 -7.2042 1.00000 22 -7.2011 1.00000 23 -7.0485 1.00000 24 -7.0258 1.00000 25 -6.9755 1.00000 26 -6.9490 1.00000 27 -6.8666 1.00000 28 -6.8629 1.00000 29 -6.8246 1.00000 30 -6.8024 1.00000 31 -6.7946 1.00000 32 -6.7029 1.00000 33 -6.6913 1.00000 34 -6.6585 1.00000 35 -6.5854 1.00000 36 -6.5803 1.00000 37 -6.5651 1.00000 38 -6.4767 1.00000 39 -6.4648 1.00000 40 -6.4609 1.00000 41 -6.4425 1.00000 42 -6.4376 1.00000 43 -6.3387 1.00000 44 -6.3335 1.00000 45 -6.3164 1.00000 46 -6.2829 1.00000 47 -6.2230 1.00000 48 -6.2208 1.00000 49 -6.1638 1.00000 50 -6.1577 1.00000 51 -6.1406 1.00000 52 -6.1281 1.00000 53 -6.1147 1.00000 54 -6.1127 1.00000 55 -6.1034 1.00000 56 -6.0783 1.00000 57 -6.0683 1.00000 58 -6.0644 1.00000 59 -6.0553 1.00000 60 -6.0517 1.00000 61 -6.0484 1.00000 62 -6.0466 1.00000 63 -5.9971 1.00000 64 -5.9708 1.00000 65 -5.9582 1.00000 66 -5.9478 1.00000 67 -5.8922 1.00000 68 -5.8891 1.00000 69 -5.8310 1.00000 70 -5.8076 1.00000 71 -5.7937 1.00000 72 -5.7518 1.00000 73 -5.7227 1.00000 74 -5.7161 1.00000 75 -5.7148 1.00000 76 -5.6561 1.00000 77 -5.6346 1.00000 78 -5.6266 1.00000 79 -5.5175 1.00000 80 -5.5143 1.00000 81 -5.4087 1.00000 82 -5.4025 1.00000 83 -5.3537 1.00000 84 -5.3475 1.00000 85 -5.3187 1.00000 86 -5.2967 1.00000 87 -5.2837 1.00000 88 -5.1924 1.00000 89 -5.1878 1.00000 90 -5.1752 1.00000 91 -5.1705 1.00000 92 -5.1337 1.00000 93 -5.1145 1.00000 94 -5.1104 1.00000 95 -5.1004 1.00000 96 -5.0633 1.00000 97 -5.0114 1.00000 98 -5.0001 1.00000 99 -4.9654 1.00000 100 -4.9389 1.00000 101 -4.9076 1.00000 102 -4.8948 1.00000 103 -4.8805 1.00000 104 -4.8581 1.00000 105 -4.8505 1.00000 106 -4.8356 1.00000 107 -4.8248 1.00000 108 -4.7884 1.00000 109 -4.7315 1.00000 110 -4.7220 1.00000 111 -4.7019 1.00000 112 -4.6803 1.00000 113 -4.6663 1.00000 114 -4.6502 1.00000 115 -4.6116 1.00000 116 -4.5984 1.00000 117 -4.5679 1.00000 118 -4.4746 1.00000 119 -4.4710 1.00000 120 -4.4441 1.00000 121 -4.4323 1.00000 122 -4.4204 1.00000 123 -4.3558 1.00000 124 -4.3498 1.00000 125 -4.2767 1.00000 126 -4.2669 1.00000 127 -4.2606 1.00000 128 -4.2588 1.00000 129 -4.2430 1.00000 130 -4.2361 1.00000 131 -4.1833 1.00000 132 -4.1636 1.00000 133 -4.1591 1.00000 134 -4.1551 1.00000 135 -4.1440 1.00000 136 -4.1302 1.00000 137 -4.1028 1.00000 138 -4.1017 1.00000 139 -4.0887 1.00000 140 -4.0666 1.00000 141 -4.0606 1.00000 142 -4.0316 1.00000 143 -4.0289 1.00000 144 -3.9986 1.00000 145 -3.9742 1.00000 146 -3.9529 1.00000 147 -3.8784 1.00000 148 -3.8649 1.00000 149 -3.8562 1.00000 150 -3.8512 1.00000 151 -3.8422 1.00000 152 -3.8393 1.00000 153 -3.8178 1.00000 154 -3.7774 1.00000 155 -3.7702 1.00000 156 -3.7451 1.00000 157 -3.7271 1.00000 158 -3.7216 1.00000 159 -3.7072 1.00000 160 -3.6998 1.00000 161 -3.6637 1.00000 162 -3.6585 1.00000 163 -3.6548 1.00000 164 -3.6415 1.00000 165 -3.6381 1.00000 166 -3.6257 1.00000 167 -3.6025 1.00000 168 -3.5955 1.00000 169 -3.5914 1.00000 170 -3.5443 1.00000 171 -3.5372 1.00000 172 -3.5205 1.00000 173 -3.5074 1.00000 174 -3.5014 1.00000 175 -3.4938 1.00000 176 -3.4717 1.00000 177 -3.4664 1.00000 178 -3.4566 1.00000 179 -3.4512 1.00000 180 -3.4463 1.00000 181 -3.3921 1.00000 182 -3.3802 1.00000 183 -3.3571 1.00000 184 -3.3465 1.00000 185 -3.3356 1.00000 186 -3.3272 1.00000 187 -3.3186 1.00000 188 -3.3135 1.00000 189 -3.3037 1.00000 190 -3.3007 1.00000 191 -3.2909 1.00000 192 -3.2811 1.00000 193 -3.2649 1.00000 194 -3.2632 1.00000 195 -3.2484 1.00000 196 -3.2345 1.00000 197 -3.2065 1.00000 198 -3.1885 1.00000 199 -3.1067 1.00000 200 -3.0882 1.00000 201 -3.0710 1.00000 202 -3.0291 1.00000 203 -3.0087 1.00000 204 -2.9998 1.00000 205 -2.9898 1.00000 206 -2.9861 1.00000 207 -2.9763 1.00000 208 -2.9620 1.00000 209 -2.8904 1.00000 210 -2.8735 1.00000 211 -2.8688 1.00000 212 -2.8628 1.00000 213 -2.8556 1.00000 214 -2.7183 1.00000 215 -2.7089 1.00000 216 -2.7041 1.00000 217 -2.6954 1.00000 218 -2.6796 1.00000 219 -2.6583 1.00000 220 -2.5488 1.00000 221 -2.5406 1.00000 222 -2.5350 1.00000 223 -2.5325 1.00000 224 -2.5244 1.00000 225 -2.5202 1.00000 226 -2.5176 1.00000 227 -2.5133 1.00000 228 -2.5100 1.00000 229 -2.5069 1.00000 230 -2.5009 1.00000 231 -2.4923 1.00000 232 -2.4718 1.00000 233 -2.4402 1.00000 234 -2.4335 1.00000 235 -2.4216 1.00000 236 -2.4144 1.00000 237 -2.3344 1.00000 238 -2.3274 1.00000 239 -2.3182 1.00000 240 -2.3095 1.00000 241 -2.2747 1.00000 242 -2.2502 1.00000 243 -2.2453 1.00000 244 -2.1875 1.00000 245 -2.1406 1.00000 246 -2.1205 1.00000 247 -2.1171 1.00000 248 -2.0787 1.00000 249 -2.0641 1.00000 250 -2.0455 1.00000 251 -2.0403 1.00000 252 -1.9494 1.00000 253 -1.9411 1.00000 254 -1.9331 1.00000 255 -1.9214 1.00000 256 -1.8658 1.00000 257 -1.8588 1.00000 258 -1.7898 1.00000 259 -1.7422 1.00000 260 -1.7375 1.00000 261 -1.7303 1.00000 262 -1.7218 1.00000 263 -1.7101 1.00000 264 -1.7016 1.00000 265 -1.6847 1.00000 266 -1.6658 1.00000 267 -1.5914 1.00000 268 -1.5658 1.00000 269 -1.5506 1.00000 270 -1.5460 1.00000 271 -1.5441 1.00000 272 -1.5297 1.00000 273 -1.5095 1.00000 274 -1.4821 1.00000 275 -1.4714 1.00000 276 -1.4569 1.00000 277 -1.4492 1.00000 278 -1.4437 1.00000 279 -1.4392 1.00000 280 -1.4311 1.00000 281 -1.4135 1.00000 282 -1.4041 1.00000 283 -1.3849 1.00000 284 -1.3766 1.00000 285 -1.3516 1.00000 286 -1.3345 1.00000 287 -1.3256 1.00000 288 -1.2849 1.00000 289 -1.2703 1.00000 290 -1.2566 1.00000 291 -1.2519 1.00000 292 -1.1983 1.00000 293 -1.1920 1.00000 294 -1.1861 1.00000 295 -1.1836 1.00000 296 -1.1581 1.00000 297 -1.1256 1.00000 298 -1.0277 1.00000 299 -1.0131 1.00000 300 -0.9901 1.00000 301 -0.9783 1.00000 302 -0.9659 1.00000 303 -0.9594 1.00000 304 -0.9404 1.00000 305 -0.9145 1.00000 306 -0.8935 1.00000 307 -0.8551 1.00000 308 -0.8511 1.00000 309 -0.8293 1.00000 310 -0.7866 1.00000 311 -0.7769 1.00000 312 -0.7750 1.00000 313 -0.7518 1.00000 314 -0.7251 1.00000 315 -0.7064 1.00000 316 -0.7037 1.00000 317 -0.6602 1.00000 318 -0.6543 1.00000 319 -0.6463 1.00000 320 -0.6410 1.00000 321 -0.5953 1.00000 322 -0.5901 1.00000 323 -0.5577 1.00000 324 -0.5466 1.00000 325 -0.5280 1.00000 326 -0.5232 1.00000 327 -0.5202 1.00000 328 -0.5151 1.00000 329 -0.5065 1.00001 330 -0.4786 1.00026 331 -0.4745 1.00040 332 -0.4682 1.00073 333 -0.4659 1.00090 334 -0.4466 1.00447 335 -0.4434 1.00562 336 -0.3951 1.03420 337 -0.3584 0.81420 338 -0.3353 0.45258 339 -0.3260 0.30163 340 -0.3141 0.14020 341 -0.2740 -0.03499 342 -0.2697 -0.03283 343 -0.2639 -0.02829 344 -0.2624 -0.02695 345 -0.2524 -0.01787 346 -0.2492 -0.01523 347 -0.2326 -0.00548 348 -0.2316 -0.00513 349 -0.1057 -0.00000 350 -0.0819 -0.00000 351 -0.0715 -0.00000 352 -0.0331 -0.00000 353 -0.0240 -0.00000 354 -0.0089 -0.00000 355 -0.0025 -0.00000 356 0.0052 -0.00000 357 0.2025 -0.00000 358 0.3102 -0.00000 359 0.3269 -0.00000 360 0.3300 -0.00000 361 0.4408 -0.00000 362 0.4882 -0.00000 363 0.4989 -0.00000 364 0.5079 -0.00000 365 0.6108 -0.00000 366 1.1499 0.00000 367 1.2569 0.00000 368 1.2647 0.00000 369 1.3388 0.00000 370 1.4524 0.00000 371 1.5457 0.00000 372 1.5952 0.00000 373 1.6322 0.00000 374 1.6344 0.00000 375 1.7322 0.00000 376 1.8398 0.00000 377 1.9530 0.00000 378 1.9658 0.00000 379 2.1316 0.00000 380 2.1429 0.00000 381 2.3096 0.00000 382 2.6242 0.00000 383 2.6438 0.00000 384 2.6610 0.00000 385 2.6962 0.00000 386 2.8475 0.00000 387 2.9710 0.00000 388 3.1766 0.00000 389 3.1783 0.00000 390 3.2188 0.00000 391 3.2422 0.00000 392 3.6501 0.00000 393 3.6899 0.00000 394 3.7768 0.00000 395 3.8418 0.00000 396 3.9141 0.00000 397 3.9576 0.00000 398 3.9853 0.00000 399 4.1001 0.00000 400 4.1211 0.00000 401 4.5729 0.00000 402 4.8905 0.00000 403 4.9113 0.00000 404 4.9366 0.00000 405 5.0806 0.00000 406 5.1266 0.00000 407 5.1600 0.00000 408 5.2362 0.00000 409 5.3031 0.00000 410 5.3291 0.00000 411 5.3493 0.00000 412 5.4190 0.00000 413 5.5856 0.00000 414 5.6212 0.00000 415 5.6649 0.00000 416 5.7594 0.00000 417 5.8001 0.00000 418 5.8160 0.00000 419 5.8349 0.00000 420 5.8471 0.00000 421 5.8515 0.00000 422 5.8628 0.00000 423 5.9103 0.00000 424 5.9526 0.00000 425 5.9876 0.00000 426 6.0382 0.00000 427 6.2030 0.00000 428 6.2486 0.00000 429 6.3852 0.00000 430 6.4290 0.00000 431 6.4657 0.00000 432 6.5278 0.00000 433 6.5856 0.00000 434 6.5997 0.00000 435 6.6202 0.00000 436 6.6523 0.00000 437 6.6618 0.00000 438 6.6942 0.00000 439 6.7552 0.00000 440 6.7843 0.00000 441 6.8008 0.00000 442 6.8486 0.00000 443 6.8881 0.00000 444 6.9837 0.00000 445 7.0763 0.00000 446 7.1508 0.00000 447 7.2333 0.00000 448 7.3913 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3305 1.00000 3 -21.7178 1.00000 4 -20.1430 1.00000 5 -10.5801 1.00000 6 -10.3159 1.00000 7 -9.7471 1.00000 8 -9.7219 1.00000 9 -9.0439 1.00000 10 -8.4362 1.00000 11 -8.4321 1.00000 12 -8.3746 1.00000 13 -7.8275 1.00000 14 -7.7212 1.00000 15 -7.5442 1.00000 16 -7.5416 1.00000 17 -7.4156 1.00000 18 -7.2487 1.00000 19 -7.2360 1.00000 20 -7.2073 1.00000 21 -7.2029 1.00000 22 -7.2022 1.00000 23 -7.0454 1.00000 24 -7.0252 1.00000 25 -6.9760 1.00000 26 -6.9497 1.00000 27 -6.8670 1.00000 28 -6.8625 1.00000 29 -6.8242 1.00000 30 -6.8020 1.00000 31 -6.7941 1.00000 32 -6.7035 1.00000 33 -6.6923 1.00000 34 -6.6591 1.00000 35 -6.5858 1.00000 36 -6.5802 1.00000 37 -6.5677 1.00000 38 -6.4774 1.00000 39 -6.4650 1.00000 40 -6.4607 1.00000 41 -6.4431 1.00000 42 -6.4364 1.00000 43 -6.3407 1.00000 44 -6.3330 1.00000 45 -6.3164 1.00000 46 -6.2825 1.00000 47 -6.2219 1.00000 48 -6.2181 1.00000 49 -6.1624 1.00000 50 -6.1558 1.00000 51 -6.1408 1.00000 52 -6.1279 1.00000 53 -6.1145 1.00000 54 -6.1128 1.00000 55 -6.1037 1.00000 56 -6.0799 1.00000 57 -6.0675 1.00000 58 -6.0625 1.00000 59 -6.0558 1.00000 60 -6.0501 1.00000 61 -6.0481 1.00000 62 -6.0442 1.00000 63 -5.9979 1.00000 64 -5.9693 1.00000 65 -5.9619 1.00000 66 -5.9482 1.00000 67 -5.8928 1.00000 68 -5.8886 1.00000 69 -5.8314 1.00000 70 -5.8056 1.00000 71 -5.7955 1.00000 72 -5.7525 1.00000 73 -5.7229 1.00000 74 -5.7155 1.00000 75 -5.7126 1.00000 76 -5.6544 1.00000 77 -5.6364 1.00000 78 -5.6275 1.00000 79 -5.5187 1.00000 80 -5.5149 1.00000 81 -5.4070 1.00000 82 -5.4043 1.00000 83 -5.3514 1.00000 84 -5.3473 1.00000 85 -5.3124 1.00000 86 -5.2971 1.00000 87 -5.2914 1.00000 88 -5.1927 1.00000 89 -5.1881 1.00000 90 -5.1760 1.00000 91 -5.1698 1.00000 92 -5.1242 1.00000 93 -5.1154 1.00000 94 -5.1017 1.00000 95 -5.0998 1.00000 96 -5.0846 1.00000 97 -5.0060 1.00000 98 -4.9989 1.00000 99 -4.9571 1.00000 100 -4.9394 1.00000 101 -4.9280 1.00000 102 -4.8977 1.00000 103 -4.8750 1.00000 104 -4.8561 1.00000 105 -4.8534 1.00000 106 -4.8393 1.00000 107 -4.8260 1.00000 108 -4.7646 1.00000 109 -4.7274 1.00000 110 -4.7237 1.00000 111 -4.7018 1.00000 112 -4.6889 1.00000 113 -4.6711 1.00000 114 -4.6472 1.00000 115 -4.6138 1.00000 116 -4.6027 1.00000 117 -4.5710 1.00000 118 -4.4750 1.00000 119 -4.4705 1.00000 120 -4.4573 1.00000 121 -4.4327 1.00000 122 -4.4167 1.00000 123 -4.3549 1.00000 124 -4.3407 1.00000 125 -4.2751 1.00000 126 -4.2691 1.00000 127 -4.2593 1.00000 128 -4.2495 1.00000 129 -4.2385 1.00000 130 -4.2284 1.00000 131 -4.1934 1.00000 132 -4.1602 1.00000 133 -4.1594 1.00000 134 -4.1531 1.00000 135 -4.1513 1.00000 136 -4.1314 1.00000 137 -4.1038 1.00000 138 -4.0969 1.00000 139 -4.0875 1.00000 140 -4.0725 1.00000 141 -4.0557 1.00000 142 -4.0342 1.00000 143 -4.0245 1.00000 144 -3.9880 1.00000 145 -3.9716 1.00000 146 -3.9626 1.00000 147 -3.8765 1.00000 148 -3.8656 1.00000 149 -3.8540 1.00000 150 -3.8508 1.00000 151 -3.8425 1.00000 152 -3.8404 1.00000 153 -3.8155 1.00000 154 -3.7756 1.00000 155 -3.7705 1.00000 156 -3.7461 1.00000 157 -3.7279 1.00000 158 -3.7231 1.00000 159 -3.7075 1.00000 160 -3.6999 1.00000 161 -3.6676 1.00000 162 -3.6602 1.00000 163 -3.6556 1.00000 164 -3.6447 1.00000 165 -3.6371 1.00000 166 -3.6274 1.00000 167 -3.6070 1.00000 168 -3.6000 1.00000 169 -3.5951 1.00000 170 -3.5446 1.00000 171 -3.5384 1.00000 172 -3.5165 1.00000 173 -3.5108 1.00000 174 -3.5019 1.00000 175 -3.4980 1.00000 176 -3.4743 1.00000 177 -3.4728 1.00000 178 -3.4581 1.00000 179 -3.4543 1.00000 180 -3.4471 1.00000 181 -3.3905 1.00000 182 -3.3791 1.00000 183 -3.3576 1.00000 184 -3.3434 1.00000 185 -3.3397 1.00000 186 -3.3271 1.00000 187 -3.3176 1.00000 188 -3.3132 1.00000 189 -3.3035 1.00000 190 -3.2940 1.00000 191 -3.2874 1.00000 192 -3.2753 1.00000 193 -3.2663 1.00000 194 -3.2599 1.00000 195 -3.2499 1.00000 196 -3.2381 1.00000 197 -3.2037 1.00000 198 -3.1881 1.00000 199 -3.1014 1.00000 200 -3.0857 1.00000 201 -3.0791 1.00000 202 -3.0304 1.00000 203 -3.0113 1.00000 204 -2.9991 1.00000 205 -2.9939 1.00000 206 -2.9841 1.00000 207 -2.9795 1.00000 208 -2.9532 1.00000 209 -2.8902 1.00000 210 -2.8736 1.00000 211 -2.8667 1.00000 212 -2.8600 1.00000 213 -2.8501 1.00000 214 -2.7185 1.00000 215 -2.7108 1.00000 216 -2.7043 1.00000 217 -2.6974 1.00000 218 -2.6873 1.00000 219 -2.6565 1.00000 220 -2.5497 1.00000 221 -2.5455 1.00000 222 -2.5354 1.00000 223 -2.5296 1.00000 224 -2.5271 1.00000 225 -2.5180 1.00000 226 -2.5164 1.00000 227 -2.5139 1.00000 228 -2.5118 1.00000 229 -2.5080 1.00000 230 -2.5070 1.00000 231 -2.4852 1.00000 232 -2.4734 1.00000 233 -2.4429 1.00000 234 -2.4313 1.00000 235 -2.4221 1.00000 236 -2.4125 1.00000 237 -2.3296 1.00000 238 -2.3247 1.00000 239 -2.3203 1.00000 240 -2.3187 1.00000 241 -2.2693 1.00000 242 -2.2495 1.00000 243 -2.2355 1.00000 244 -2.1827 1.00000 245 -2.1417 1.00000 246 -2.1240 1.00000 247 -2.1193 1.00000 248 -2.0748 1.00000 249 -2.0648 1.00000 250 -2.0439 1.00000 251 -2.0397 1.00000 252 -1.9466 1.00000 253 -1.9416 1.00000 254 -1.9394 1.00000 255 -1.9213 1.00000 256 -1.8630 1.00000 257 -1.8590 1.00000 258 -1.7878 1.00000 259 -1.7489 1.00000 260 -1.7368 1.00000 261 -1.7270 1.00000 262 -1.7241 1.00000 263 -1.7090 1.00000 264 -1.7017 1.00000 265 -1.6809 1.00000 266 -1.6665 1.00000 267 -1.5934 1.00000 268 -1.5679 1.00000 269 -1.5516 1.00000 270 -1.5468 1.00000 271 -1.5400 1.00000 272 -1.5327 1.00000 273 -1.5048 1.00000 274 -1.4811 1.00000 275 -1.4698 1.00000 276 -1.4600 1.00000 277 -1.4514 1.00000 278 -1.4460 1.00000 279 -1.4391 1.00000 280 -1.4298 1.00000 281 -1.4123 1.00000 282 -1.4075 1.00000 283 -1.3862 1.00000 284 -1.3760 1.00000 285 -1.3529 1.00000 286 -1.3317 1.00000 287 -1.3280 1.00000 288 -1.2858 1.00000 289 -1.2662 1.00000 290 -1.2570 1.00000 291 -1.2508 1.00000 292 -1.1955 1.00000 293 -1.1924 1.00000 294 -1.1862 1.00000 295 -1.1838 1.00000 296 -1.1584 1.00000 297 -1.1273 1.00000 298 -1.0267 1.00000 299 -1.0138 1.00000 300 -0.9870 1.00000 301 -0.9790 1.00000 302 -0.9643 1.00000 303 -0.9607 1.00000 304 -0.9418 1.00000 305 -0.9162 1.00000 306 -0.8913 1.00000 307 -0.8596 1.00000 308 -0.8524 1.00000 309 -0.8285 1.00000 310 -0.7877 1.00000 311 -0.7761 1.00000 312 -0.7747 1.00000 313 -0.7509 1.00000 314 -0.7256 1.00000 315 -0.7072 1.00000 316 -0.7016 1.00000 317 -0.6589 1.00000 318 -0.6548 1.00000 319 -0.6462 1.00000 320 -0.6432 1.00000 321 -0.5961 1.00000 322 -0.5892 1.00000 323 -0.5571 1.00000 324 -0.5501 1.00000 325 -0.5279 1.00000 326 -0.5236 1.00000 327 -0.5190 1.00000 328 -0.5164 1.00000 329 -0.5067 1.00001 330 -0.4765 1.00032 331 -0.4736 1.00043 332 -0.4696 1.00064 333 -0.4658 1.00091 334 -0.4454 1.00487 335 -0.4402 1.00700 336 -0.3939 1.03337 337 -0.3559 0.78075 338 -0.3331 0.41528 339 -0.3242 0.27459 340 -0.3119 0.11714 341 -0.2732 -0.03469 342 -0.2689 -0.03229 343 -0.2631 -0.02761 344 -0.2603 -0.02506 345 -0.2531 -0.01854 346 -0.2480 -0.01436 347 -0.2334 -0.00583 348 -0.2306 -0.00477 349 -0.1053 -0.00000 350 -0.0819 -0.00000 351 -0.0722 -0.00000 352 -0.0358 -0.00000 353 -0.0263 -0.00000 354 -0.0106 -0.00000 355 -0.0029 -0.00000 356 0.0046 -0.00000 357 0.2058 -0.00000 358 0.3111 -0.00000 359 0.3263 -0.00000 360 0.3303 -0.00000 361 0.4388 -0.00000 362 0.4891 -0.00000 363 0.4978 -0.00000 364 0.5108 -0.00000 365 0.6119 -0.00000 366 1.1469 0.00000 367 1.2570 0.00000 368 1.2649 0.00000 369 1.3442 0.00000 370 1.4476 0.00000 371 1.5434 0.00000 372 1.5912 0.00000 373 1.6323 0.00000 374 1.6340 0.00000 375 1.7296 0.00000 376 1.8475 0.00000 377 1.9535 0.00000 378 1.9620 0.00000 379 2.1334 0.00000 380 2.1392 0.00000 381 2.3075 0.00000 382 2.6256 0.00000 383 2.6459 0.00000 384 2.6512 0.00000 385 2.7041 0.00000 386 2.8539 0.00000 387 2.9505 0.00000 388 3.1772 0.00000 389 3.1786 0.00000 390 3.2169 0.00000 391 3.2452 0.00000 392 3.6437 0.00000 393 3.6895 0.00000 394 3.8043 0.00000 395 3.8403 0.00000 396 3.9000 0.00000 397 3.9564 0.00000 398 4.0015 0.00000 399 4.1027 0.00000 400 4.1171 0.00000 401 4.5350 0.00000 402 4.9058 0.00000 403 4.9108 0.00000 404 4.9752 0.00000 405 5.0686 0.00000 406 5.1081 0.00000 407 5.1195 0.00000 408 5.2686 0.00000 409 5.3148 0.00000 410 5.3225 0.00000 411 5.3903 0.00000 412 5.4268 0.00000 413 5.5883 0.00000 414 5.6141 0.00000 415 5.6750 0.00000 416 5.7296 0.00000 417 5.7948 0.00000 418 5.8331 0.00000 419 5.8424 0.00000 420 5.8462 0.00000 421 5.8555 0.00000 422 5.8722 0.00000 423 5.9111 0.00000 424 5.9618 0.00000 425 5.9994 0.00000 426 6.0240 0.00000 427 6.1849 0.00000 428 6.2673 0.00000 429 6.3479 0.00000 430 6.3941 0.00000 431 6.4684 0.00000 432 6.4916 0.00000 433 6.5525 0.00000 434 6.6220 0.00000 435 6.6372 0.00000 436 6.6462 0.00000 437 6.6758 0.00000 438 6.7045 0.00000 439 6.7451 0.00000 440 6.7738 0.00000 441 6.8149 0.00000 442 6.8227 0.00000 443 6.8968 0.00000 444 7.0018 0.00000 445 7.0861 0.00000 446 7.1288 0.00000 447 7.2187 0.00000 448 7.3067 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3305 1.00000 3 -21.7178 1.00000 4 -20.1430 1.00000 5 -10.5802 1.00000 6 -10.3160 1.00000 7 -9.7474 1.00000 8 -9.7219 1.00000 9 -9.0444 1.00000 10 -8.4341 1.00000 11 -8.4321 1.00000 12 -8.3751 1.00000 13 -7.8316 1.00000 14 -7.7157 1.00000 15 -7.5442 1.00000 16 -7.5404 1.00000 17 -7.4168 1.00000 18 -7.2497 1.00000 19 -7.2365 1.00000 20 -7.2075 1.00000 21 -7.2047 1.00000 22 -7.2026 1.00000 23 -7.0540 1.00000 24 -7.0224 1.00000 25 -6.9742 1.00000 26 -6.9484 1.00000 27 -6.8655 1.00000 28 -6.8642 1.00000 29 -6.8250 1.00000 30 -6.8003 1.00000 31 -6.7912 1.00000 32 -6.7042 1.00000 33 -6.6937 1.00000 34 -6.6584 1.00000 35 -6.5833 1.00000 36 -6.5807 1.00000 37 -6.5667 1.00000 38 -6.4735 1.00000 39 -6.4649 1.00000 40 -6.4635 1.00000 41 -6.4439 1.00000 42 -6.4410 1.00000 43 -6.3381 1.00000 44 -6.3360 1.00000 45 -6.3162 1.00000 46 -6.2821 1.00000 47 -6.2225 1.00000 48 -6.2192 1.00000 49 -6.1558 1.00000 50 -6.1530 1.00000 51 -6.1416 1.00000 52 -6.1258 1.00000 53 -6.1145 1.00000 54 -6.1126 1.00000 55 -6.1010 1.00000 56 -6.0804 1.00000 57 -6.0717 1.00000 58 -6.0621 1.00000 59 -6.0559 1.00000 60 -6.0499 1.00000 61 -6.0478 1.00000 62 -6.0453 1.00000 63 -5.9934 1.00000 64 -5.9722 1.00000 65 -5.9564 1.00000 66 -5.9480 1.00000 67 -5.8920 1.00000 68 -5.8898 1.00000 69 -5.8345 1.00000 70 -5.8073 1.00000 71 -5.7959 1.00000 72 -5.7488 1.00000 73 -5.7213 1.00000 74 -5.7160 1.00000 75 -5.7126 1.00000 76 -5.6541 1.00000 77 -5.6380 1.00000 78 -5.6294 1.00000 79 -5.5152 1.00000 80 -5.5131 1.00000 81 -5.4076 1.00000 82 -5.4025 1.00000 83 -5.3620 1.00000 84 -5.3513 1.00000 85 -5.3151 1.00000 86 -5.2978 1.00000 87 -5.2834 1.00000 88 -5.1984 1.00000 89 -5.1878 1.00000 90 -5.1787 1.00000 91 -5.1743 1.00000 92 -5.1288 1.00000 93 -5.1186 1.00000 94 -5.1071 1.00000 95 -5.0985 1.00000 96 -5.0629 1.00000 97 -5.0180 1.00000 98 -5.0036 1.00000 99 -4.9636 1.00000 100 -4.9418 1.00000 101 -4.8965 1.00000 102 -4.8838 1.00000 103 -4.8761 1.00000 104 -4.8554 1.00000 105 -4.8497 1.00000 106 -4.8340 1.00000 107 -4.8266 1.00000 108 -4.7902 1.00000 109 -4.7305 1.00000 110 -4.7221 1.00000 111 -4.7034 1.00000 112 -4.6985 1.00000 113 -4.6714 1.00000 114 -4.6472 1.00000 115 -4.6140 1.00000 116 -4.5946 1.00000 117 -4.5600 1.00000 118 -4.4780 1.00000 119 -4.4734 1.00000 120 -4.4671 1.00000 121 -4.4309 1.00000 122 -4.4188 1.00000 123 -4.3501 1.00000 124 -4.3341 1.00000 125 -4.2743 1.00000 126 -4.2654 1.00000 127 -4.2567 1.00000 128 -4.2522 1.00000 129 -4.2385 1.00000 130 -4.2241 1.00000 131 -4.1913 1.00000 132 -4.1603 1.00000 133 -4.1583 1.00000 134 -4.1470 1.00000 135 -4.1448 1.00000 136 -4.1339 1.00000 137 -4.0998 1.00000 138 -4.0947 1.00000 139 -4.0874 1.00000 140 -4.0760 1.00000 141 -4.0607 1.00000 142 -4.0380 1.00000 143 -4.0323 1.00000 144 -3.9992 1.00000 145 -3.9785 1.00000 146 -3.9604 1.00000 147 -3.8760 1.00000 148 -3.8617 1.00000 149 -3.8552 1.00000 150 -3.8497 1.00000 151 -3.8417 1.00000 152 -3.8371 1.00000 153 -3.8158 1.00000 154 -3.7694 1.00000 155 -3.7665 1.00000 156 -3.7467 1.00000 157 -3.7324 1.00000 158 -3.7282 1.00000 159 -3.7067 1.00000 160 -3.6972 1.00000 161 -3.6726 1.00000 162 -3.6625 1.00000 163 -3.6575 1.00000 164 -3.6480 1.00000 165 -3.6401 1.00000 166 -3.6304 1.00000 167 -3.6157 1.00000 168 -3.6046 1.00000 169 -3.5951 1.00000 170 -3.5487 1.00000 171 -3.5423 1.00000 172 -3.5199 1.00000 173 -3.5134 1.00000 174 -3.5012 1.00000 175 -3.4957 1.00000 176 -3.4798 1.00000 177 -3.4748 1.00000 178 -3.4610 1.00000 179 -3.4558 1.00000 180 -3.4470 1.00000 181 -3.3899 1.00000 182 -3.3817 1.00000 183 -3.3591 1.00000 184 -3.3394 1.00000 185 -3.3335 1.00000 186 -3.3266 1.00000 187 -3.3171 1.00000 188 -3.3066 1.00000 189 -3.3006 1.00000 190 -3.2972 1.00000 191 -3.2772 1.00000 192 -3.2677 1.00000 193 -3.2610 1.00000 194 -3.2588 1.00000 195 -3.2477 1.00000 196 -3.2369 1.00000 197 -3.2113 1.00000 198 -3.1877 1.00000 199 -3.0946 1.00000 200 -3.0890 1.00000 201 -3.0744 1.00000 202 -3.0253 1.00000 203 -3.0106 1.00000 204 -3.0015 1.00000 205 -2.9961 1.00000 206 -2.9829 1.00000 207 -2.9753 1.00000 208 -2.9616 1.00000 209 -2.8926 1.00000 210 -2.8747 1.00000 211 -2.8722 1.00000 212 -2.8651 1.00000 213 -2.8485 1.00000 214 -2.7163 1.00000 215 -2.7119 1.00000 216 -2.7040 1.00000 217 -2.6984 1.00000 218 -2.6928 1.00000 219 -2.6451 1.00000 220 -2.5548 1.00000 221 -2.5460 1.00000 222 -2.5345 1.00000 223 -2.5285 1.00000 224 -2.5225 1.00000 225 -2.5201 1.00000 226 -2.5164 1.00000 227 -2.5137 1.00000 228 -2.5110 1.00000 229 -2.5082 1.00000 230 -2.5046 1.00000 231 -2.4821 1.00000 232 -2.4734 1.00000 233 -2.4389 1.00000 234 -2.4297 1.00000 235 -2.4206 1.00000 236 -2.4106 1.00000 237 -2.3337 1.00000 238 -2.3273 1.00000 239 -2.3206 1.00000 240 -2.3168 1.00000 241 -2.2700 1.00000 242 -2.2448 1.00000 243 -2.2368 1.00000 244 -2.1839 1.00000 245 -2.1435 1.00000 246 -2.1244 1.00000 247 -2.1164 1.00000 248 -2.0660 1.00000 249 -2.0632 1.00000 250 -2.0513 1.00000 251 -2.0382 1.00000 252 -1.9470 1.00000 253 -1.9444 1.00000 254 -1.9351 1.00000 255 -1.9220 1.00000 256 -1.8623 1.00000 257 -1.8566 1.00000 258 -1.7817 1.00000 259 -1.7506 1.00000 260 -1.7416 1.00000 261 -1.7340 1.00000 262 -1.7201 1.00000 263 -1.7131 1.00000 264 -1.7004 1.00000 265 -1.6884 1.00000 266 -1.6666 1.00000 267 -1.5897 1.00000 268 -1.5610 1.00000 269 -1.5566 1.00000 270 -1.5437 1.00000 271 -1.5399 1.00000 272 -1.5371 1.00000 273 -1.5121 1.00000 274 -1.4772 1.00000 275 -1.4732 1.00000 276 -1.4570 1.00000 277 -1.4479 1.00000 278 -1.4414 1.00000 279 -1.4391 1.00000 280 -1.4289 1.00000 281 -1.4128 1.00000 282 -1.4082 1.00000 283 -1.3859 1.00000 284 -1.3732 1.00000 285 -1.3497 1.00000 286 -1.3347 1.00000 287 -1.3280 1.00000 288 -1.2893 1.00000 289 -1.2704 1.00000 290 -1.2557 1.00000 291 -1.2534 1.00000 292 -1.1937 1.00000 293 -1.1914 1.00000 294 -1.1860 1.00000 295 -1.1817 1.00000 296 -1.1584 1.00000 297 -1.1267 1.00000 298 -1.0259 1.00000 299 -1.0145 1.00000 300 -0.9952 1.00000 301 -0.9776 1.00000 302 -0.9639 1.00000 303 -0.9610 1.00000 304 -0.9334 1.00000 305 -0.9154 1.00000 306 -0.8941 1.00000 307 -0.8603 1.00000 308 -0.8497 1.00000 309 -0.8285 1.00000 310 -0.7874 1.00000 311 -0.7755 1.00000 312 -0.7744 1.00000 313 -0.7518 1.00000 314 -0.7265 1.00000 315 -0.7073 1.00000 316 -0.7044 1.00000 317 -0.6567 1.00000 318 -0.6533 1.00000 319 -0.6494 1.00000 320 -0.6447 1.00000 321 -0.5963 1.00000 322 -0.5899 1.00000 323 -0.5582 1.00000 324 -0.5488 1.00000 325 -0.5325 1.00000 326 -0.5248 1.00000 327 -0.5207 1.00000 328 -0.5161 1.00000 329 -0.5047 1.00001 330 -0.4766 1.00032 331 -0.4716 1.00053 332 -0.4677 1.00076 333 -0.4659 1.00090 334 -0.4444 1.00523 335 -0.4400 1.00706 336 -0.3958 1.03459 337 -0.3519 0.72293 338 -0.3307 0.37555 339 -0.3192 0.20307 340 -0.3142 0.14202 341 -0.2714 -0.03385 342 -0.2646 -0.02890 343 -0.2612 -0.02594 344 -0.2584 -0.02331 345 -0.2506 -0.01638 346 -0.2443 -0.01168 347 -0.2333 -0.00576 348 -0.2300 -0.00455 349 -0.1022 -0.00000 350 -0.0820 -0.00000 351 -0.0653 -0.00000 352 -0.0430 -0.00000 353 -0.0294 -0.00000 354 -0.0151 -0.00000 355 -0.0033 -0.00000 356 -0.0006 -0.00000 357 0.2045 -0.00000 358 0.3162 -0.00000 359 0.3272 -0.00000 360 0.3301 -0.00000 361 0.4339 -0.00000 362 0.4843 -0.00000 363 0.4983 -0.00000 364 0.5091 -0.00000 365 0.6113 -0.00000 366 1.1488 0.00000 367 1.2616 0.00000 368 1.2647 0.00000 369 1.3352 0.00000 370 1.4437 0.00000 371 1.5397 0.00000 372 1.5997 0.00000 373 1.6313 0.00000 374 1.6338 0.00000 375 1.7263 0.00000 376 1.8553 0.00000 377 1.9522 0.00000 378 1.9577 0.00000 379 2.1312 0.00000 380 2.1385 0.00000 381 2.3069 0.00000 382 2.6269 0.00000 383 2.6407 0.00000 384 2.6635 0.00000 385 2.6935 0.00000 386 2.8340 0.00000 387 2.9742 0.00000 388 3.1777 0.00000 389 3.1803 0.00000 390 3.2135 0.00000 391 3.2443 0.00000 392 3.6435 0.00000 393 3.7043 0.00000 394 3.7745 0.00000 395 3.8263 0.00000 396 3.9219 0.00000 397 3.9551 0.00000 398 3.9849 0.00000 399 4.0966 0.00000 400 4.1310 0.00000 401 4.5606 0.00000 402 4.8957 0.00000 403 4.9133 0.00000 404 4.9561 0.00000 405 5.0807 0.00000 406 5.1223 0.00000 407 5.1680 0.00000 408 5.2488 0.00000 409 5.3086 0.00000 410 5.3405 0.00000 411 5.3593 0.00000 412 5.4254 0.00000 413 5.5876 0.00000 414 5.6238 0.00000 415 5.6655 0.00000 416 5.7081 0.00000 417 5.7810 0.00000 418 5.8226 0.00000 419 5.8404 0.00000 420 5.8487 0.00000 421 5.8546 0.00000 422 5.8696 0.00000 423 5.8924 0.00000 424 5.9480 0.00000 425 5.9813 0.00000 426 6.0208 0.00000 427 6.1673 0.00000 428 6.2888 0.00000 429 6.3508 0.00000 430 6.3941 0.00000 431 6.4760 0.00000 432 6.5425 0.00000 433 6.5714 0.00000 434 6.5926 0.00000 435 6.6387 0.00000 436 6.6463 0.00000 437 6.6618 0.00000 438 6.7124 0.00000 439 6.7551 0.00000 440 6.7764 0.00000 441 6.7866 0.00000 442 6.8640 0.00000 443 6.9148 0.00000 444 7.0300 0.00000 445 7.1005 0.00000 446 7.1533 0.00000 447 7.2901 0.00000 448 7.3251 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3306 1.00000 3 -21.7178 1.00000 4 -20.1430 1.00000 5 -10.5801 1.00000 6 -10.3161 1.00000 7 -9.7464 1.00000 8 -9.2640 1.00000 9 -9.2612 1.00000 10 -9.2507 1.00000 11 -7.9723 1.00000 12 -7.9260 1.00000 13 -7.9213 1.00000 14 -7.7752 1.00000 15 -7.5681 1.00000 16 -7.5595 1.00000 17 -7.5530 1.00000 18 -7.1362 1.00000 19 -7.0916 1.00000 20 -7.0876 1.00000 21 -7.0835 1.00000 22 -7.0774 1.00000 23 -7.0699 1.00000 24 -6.9787 1.00000 25 -6.8061 1.00000 26 -6.8044 1.00000 27 -6.7960 1.00000 28 -6.7827 1.00000 29 -6.7765 1.00000 30 -6.7593 1.00000 31 -6.7270 1.00000 32 -6.7219 1.00000 33 -6.7199 1.00000 34 -6.7172 1.00000 35 -6.7150 1.00000 36 -6.7087 1.00000 37 -6.5879 1.00000 38 -6.5837 1.00000 39 -6.5792 1.00000 40 -6.5739 1.00000 41 -6.5676 1.00000 42 -6.5604 1.00000 43 -6.5253 1.00000 44 -6.5220 1.00000 45 -6.5129 1.00000 46 -6.2827 1.00000 47 -6.2819 1.00000 48 -6.2762 1.00000 49 -6.2738 1.00000 50 -6.2671 1.00000 51 -6.2603 1.00000 52 -6.1668 1.00000 53 -6.1471 1.00000 54 -6.1411 1.00000 55 -6.1309 1.00000 56 -6.0875 1.00000 57 -6.0865 1.00000 58 -6.0843 1.00000 59 -6.0831 1.00000 60 -6.0816 1.00000 61 -5.9772 1.00000 62 -5.9482 1.00000 63 -5.8100 1.00000 64 -5.7960 1.00000 65 -5.7921 1.00000 66 -5.7828 1.00000 67 -5.7776 1.00000 68 -5.7746 1.00000 69 -5.7727 1.00000 70 -5.7693 1.00000 71 -5.7633 1.00000 72 -5.7451 1.00000 73 -5.7300 1.00000 74 -5.7266 1.00000 75 -5.6770 1.00000 76 -5.6525 1.00000 77 -5.6503 1.00000 78 -5.6457 1.00000 79 -5.6221 1.00000 80 -5.6193 1.00000 81 -5.6125 1.00000 82 -5.5185 1.00000 83 -5.5158 1.00000 84 -5.4953 1.00000 85 -5.3055 1.00000 86 -5.2965 1.00000 87 -5.2892 1.00000 88 -5.2150 1.00000 89 -5.1746 1.00000 90 -5.1717 1.00000 91 -5.1669 1.00000 92 -5.1645 1.00000 93 -5.1632 1.00000 94 -5.1593 1.00000 95 -5.1517 1.00000 96 -5.1433 1.00000 97 -5.1356 1.00000 98 -5.0993 1.00000 99 -5.0144 1.00000 100 -5.0080 1.00000 101 -5.0062 1.00000 102 -4.9198 1.00000 103 -4.8931 1.00000 104 -4.8234 1.00000 105 -4.8177 1.00000 106 -4.8149 1.00000 107 -4.8019 1.00000 108 -4.7917 1.00000 109 -4.7849 1.00000 110 -4.7341 1.00000 111 -4.6555 1.00000 112 -4.6532 1.00000 113 -4.6335 1.00000 114 -4.5342 1.00000 115 -4.5289 1.00000 116 -4.5107 1.00000 117 -4.4355 1.00000 118 -4.4326 1.00000 119 -4.4302 1.00000 120 -4.4269 1.00000 121 -4.4244 1.00000 122 -4.4198 1.00000 123 -4.4193 1.00000 124 -4.4161 1.00000 125 -4.4111 1.00000 126 -4.4081 1.00000 127 -4.4074 1.00000 128 -4.3751 1.00000 129 -4.2008 1.00000 130 -4.1459 1.00000 131 -4.1245 1.00000 132 -4.1193 1.00000 133 -4.1041 1.00000 134 -4.1022 1.00000 135 -4.0940 1.00000 136 -4.0889 1.00000 137 -4.0814 1.00000 138 -4.0652 1.00000 139 -4.0553 1.00000 140 -4.0281 1.00000 141 -3.9553 1.00000 142 -3.9510 1.00000 143 -3.9420 1.00000 144 -3.9391 1.00000 145 -3.9321 1.00000 146 -3.9302 1.00000 147 -3.8621 1.00000 148 -3.8572 1.00000 149 -3.8549 1.00000 150 -3.8529 1.00000 151 -3.8515 1.00000 152 -3.8504 1.00000 153 -3.8403 1.00000 154 -3.8269 1.00000 155 -3.8203 1.00000 156 -3.7883 1.00000 157 -3.7779 1.00000 158 -3.7730 1.00000 159 -3.7716 1.00000 160 -3.7565 1.00000 161 -3.7499 1.00000 162 -3.7116 1.00000 163 -3.7001 1.00000 164 -3.6866 1.00000 165 -3.6280 1.00000 166 -3.6257 1.00000 167 -3.5883 1.00000 168 -3.5700 1.00000 169 -3.5662 1.00000 170 -3.5622 1.00000 171 -3.5607 1.00000 172 -3.5551 1.00000 173 -3.5515 1.00000 174 -3.5484 1.00000 175 -3.5443 1.00000 176 -3.5375 1.00000 177 -3.5244 1.00000 178 -3.5212 1.00000 179 -3.5069 1.00000 180 -3.4676 1.00000 181 -3.4652 1.00000 182 -3.4618 1.00000 183 -3.4153 1.00000 184 -3.4096 1.00000 185 -3.3971 1.00000 186 -3.3848 1.00000 187 -3.3823 1.00000 188 -3.3678 1.00000 189 -3.3292 1.00000 190 -3.3194 1.00000 191 -3.2601 1.00000 192 -3.2461 1.00000 193 -3.2271 1.00000 194 -3.2213 1.00000 195 -3.2108 1.00000 196 -3.1313 1.00000 197 -3.1250 1.00000 198 -3.1228 1.00000 199 -3.1166 1.00000 200 -3.1096 1.00000 201 -3.0907 1.00000 202 -3.0570 1.00000 203 -3.0463 1.00000 204 -3.0185 1.00000 205 -3.0168 1.00000 206 -2.9721 1.00000 207 -2.9539 1.00000 208 -2.9499 1.00000 209 -2.8555 1.00000 210 -2.8246 1.00000 211 -2.8198 1.00000 212 -2.5752 1.00000 213 -2.5673 1.00000 214 -2.5514 1.00000 215 -2.5313 1.00000 216 -2.5063 1.00000 217 -2.5002 1.00000 218 -2.4977 1.00000 219 -2.4916 1.00000 220 -2.4878 1.00000 221 -2.4828 1.00000 222 -2.4537 1.00000 223 -2.4471 1.00000 224 -2.4374 1.00000 225 -2.3979 1.00000 226 -2.3884 1.00000 227 -2.3775 1.00000 228 -2.3610 1.00000 229 -2.3518 1.00000 230 -2.3441 1.00000 231 -2.3353 1.00000 232 -2.3313 1.00000 233 -2.3237 1.00000 234 -2.3122 1.00000 235 -2.3036 1.00000 236 -2.2913 1.00000 237 -2.2865 1.00000 238 -2.2171 1.00000 239 -2.2112 1.00000 240 -2.2034 1.00000 241 -2.1953 1.00000 242 -2.1942 1.00000 243 -2.1908 1.00000 244 -2.1806 1.00000 245 -2.1649 1.00000 246 -2.1247 1.00000 247 -2.0684 1.00000 248 -2.0657 1.00000 249 -2.0570 1.00000 250 -2.0518 1.00000 251 -2.0491 1.00000 252 -2.0382 1.00000 253 -2.0262 1.00000 254 -2.0039 1.00000 255 -1.9982 1.00000 256 -1.9802 1.00000 257 -1.9779 1.00000 258 -1.9578 1.00000 259 -1.9527 1.00000 260 -1.9478 1.00000 261 -1.7435 1.00000 262 -1.7179 1.00000 263 -1.7003 1.00000 264 -1.6081 1.00000 265 -1.6032 1.00000 266 -1.5986 1.00000 267 -1.5674 1.00000 268 -1.5553 1.00000 269 -1.5482 1.00000 270 -1.5436 1.00000 271 -1.5403 1.00000 272 -1.5148 1.00000 273 -1.4925 1.00000 274 -1.4493 1.00000 275 -1.4384 1.00000 276 -1.4237 1.00000 277 -1.3424 1.00000 278 -1.3324 1.00000 279 -1.3255 1.00000 280 -1.3214 1.00000 281 -1.3165 1.00000 282 -1.3114 1.00000 283 -1.3084 1.00000 284 -1.3010 1.00000 285 -1.2731 1.00000 286 -1.2239 1.00000 287 -1.2031 1.00000 288 -1.1908 1.00000 289 -1.1813 1.00000 290 -1.1764 1.00000 291 -1.1696 1.00000 292 -1.1598 1.00000 293 -1.1499 1.00000 294 -1.1475 1.00000 295 -1.1456 1.00000 296 -1.1410 1.00000 297 -1.1244 1.00000 298 -1.1160 1.00000 299 -1.1140 1.00000 300 -1.1074 1.00000 301 -1.0669 1.00000 302 -1.0545 1.00000 303 -1.0237 1.00000 304 -0.9487 1.00000 305 -0.8836 1.00000 306 -0.8745 1.00000 307 -0.8651 1.00000 308 -0.8530 1.00000 309 -0.8491 1.00000 310 -0.8014 1.00000 311 -0.7636 1.00000 312 -0.7558 1.00000 313 -0.7473 1.00000 314 -0.6861 1.00000 315 -0.6747 1.00000 316 -0.6723 1.00000 317 -0.6680 1.00000 318 -0.6639 1.00000 319 -0.6452 1.00000 320 -0.6432 1.00000 321 -0.6341 1.00000 322 -0.6174 1.00000 323 -0.5817 1.00000 324 -0.5738 1.00000 325 -0.5696 1.00000 326 -0.5656 1.00000 327 -0.5587 1.00000 328 -0.5508 1.00000 329 -0.5435 1.00000 330 -0.5379 1.00000 331 -0.5264 1.00000 332 -0.5226 1.00000 333 -0.5201 1.00000 334 -0.5161 1.00000 335 -0.5125 1.00000 336 -0.5039 1.00001 337 -0.5001 1.00002 338 -0.4968 1.00003 339 -0.4945 1.00005 340 -0.4714 1.00053 341 -0.4633 1.00114 342 -0.4569 1.00199 343 -0.3488 0.67646 344 -0.2347 -0.00637 345 -0.2273 -0.00373 346 -0.2253 -0.00321 347 -0.2186 -0.00186 348 -0.2152 -0.00139 349 -0.1968 -0.00024 350 -0.1720 -0.00001 351 -0.1712 -0.00001 352 -0.1348 -0.00000 353 0.0941 -0.00000 354 0.0969 -0.00000 355 0.1115 -0.00000 356 0.1151 -0.00000 357 0.1160 -0.00000 358 0.1227 -0.00000 359 0.3183 -0.00000 360 0.3282 -0.00000 361 0.3374 -0.00000 362 0.3410 -0.00000 363 0.3450 -0.00000 364 0.3462 -0.00000 365 0.4563 -0.00000 366 0.4738 -0.00000 367 0.5440 -0.00000 368 0.8620 -0.00000 369 0.8812 -0.00000 370 0.9884 -0.00000 371 1.3716 0.00000 372 1.3818 0.00000 373 1.3927 0.00000 374 1.4040 0.00000 375 1.4077 0.00000 376 1.5581 0.00000 377 2.2184 0.00000 378 2.4298 0.00000 379 2.4464 0.00000 380 2.4853 0.00000 381 2.5593 0.00000 382 2.5977 0.00000 383 2.7233 0.00000 384 2.9478 0.00000 385 2.9517 0.00000 386 2.9540 0.00000 387 3.4171 0.00000 388 3.4220 0.00000 389 3.4299 0.00000 390 3.6455 0.00000 391 3.6570 0.00000 392 3.6762 0.00000 393 3.6967 0.00000 394 3.7046 0.00000 395 3.8384 0.00000 396 3.8831 0.00000 397 3.8923 0.00000 398 3.9042 0.00000 399 4.2940 0.00000 400 4.3031 0.00000 401 4.3139 0.00000 402 4.5439 0.00000 403 4.5742 0.00000 404 4.5998 0.00000 405 4.6171 0.00000 406 4.8256 0.00000 407 5.0105 0.00000 408 5.1516 0.00000 409 5.2608 0.00000 410 5.3031 0.00000 411 5.3891 0.00000 412 5.5476 0.00000 413 5.6569 0.00000 414 5.6719 0.00000 415 5.6929 0.00000 416 5.7219 0.00000 417 5.7696 0.00000 418 5.8067 0.00000 419 5.8659 0.00000 420 5.8922 0.00000 421 5.9387 0.00000 422 6.0631 0.00000 423 6.1103 0.00000 424 6.1839 0.00000 425 6.2697 0.00000 426 6.2947 0.00000 427 6.3259 0.00000 428 6.3353 0.00000 429 6.3570 0.00000 430 6.3827 0.00000 431 6.4189 0.00000 432 6.4662 0.00000 433 6.4860 0.00000 434 6.4972 0.00000 435 6.5313 0.00000 436 6.6015 0.00000 437 6.6816 0.00000 438 6.7122 0.00000 439 6.8243 0.00000 440 6.8531 0.00000 441 6.8808 0.00000 442 6.9598 0.00000 443 7.1995 0.00000 444 7.2650 0.00000 445 7.3423 0.00000 446 7.4318 0.00000 447 7.5622 0.00000 448 7.6729 0.00000 Fermi energy: -0.3381358799 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3306 1.00000 3 -21.7179 1.00000 4 -20.1430 1.00000 5 -10.5803 1.00000 6 -10.3161 1.00000 7 -9.9668 1.00000 8 -9.7460 1.00000 9 -8.6139 1.00000 10 -8.1375 1.00000 11 -8.1325 1.00000 12 -8.1310 1.00000 13 -8.1265 1.00000 14 -8.1205 1.00000 15 -8.1190 1.00000 16 -7.8106 1.00000 17 -7.4852 1.00000 18 -7.4329 1.00000 19 -7.2258 1.00000 20 -7.1967 1.00000 21 -7.1927 1.00000 22 -7.1391 1.00000 23 -7.0532 1.00000 24 -7.0507 1.00000 25 -7.0497 1.00000 26 -7.0439 1.00000 27 -7.0421 1.00000 28 -7.0405 1.00000 29 -7.0389 1.00000 30 -7.0370 1.00000 31 -6.8753 1.00000 32 -6.5914 1.00000 33 -6.5882 1.00000 34 -6.5811 1.00000 35 -6.3013 1.00000 36 -6.2960 1.00000 37 -6.2953 1.00000 38 -6.2868 1.00000 39 -6.2857 1.00000 40 -6.2843 1.00000 41 -6.2827 1.00000 42 -6.2790 1.00000 43 -6.2779 1.00000 44 -6.2770 1.00000 45 -6.2764 1.00000 46 -6.2748 1.00000 47 -6.2737 1.00000 48 -6.2717 1.00000 49 -6.2680 1.00000 50 -6.1950 1.00000 51 -6.1877 1.00000 52 -6.1847 1.00000 53 -6.1532 1.00000 54 -6.1427 1.00000 55 -6.1314 1.00000 56 -6.1271 1.00000 57 -6.1226 1.00000 58 -6.1191 1.00000 59 -6.0418 1.00000 60 -5.9490 1.00000 61 -5.9293 1.00000 62 -5.9257 1.00000 63 -5.9231 1.00000 64 -5.9181 1.00000 65 -5.9108 1.00000 66 -5.8881 1.00000 67 -5.8093 1.00000 68 -5.8027 1.00000 69 -5.8000 1.00000 70 -5.7979 1.00000 71 -5.7955 1.00000 72 -5.7941 1.00000 73 -5.7135 1.00000 74 -5.4591 1.00000 75 -5.4521 1.00000 76 -5.4502 1.00000 77 -5.4489 1.00000 78 -5.4475 1.00000 79 -5.4449 1.00000 80 -5.3898 1.00000 81 -5.3679 1.00000 82 -5.3628 1.00000 83 -5.3057 1.00000 84 -5.2994 1.00000 85 -5.2958 1.00000 86 -5.2956 1.00000 87 -5.2947 1.00000 88 -5.2732 1.00000 89 -5.2595 1.00000 90 -5.2584 1.00000 91 -5.2539 1.00000 92 -5.2511 1.00000 93 -5.2471 1.00000 94 -5.2440 1.00000 95 -4.9703 1.00000 96 -4.8644 1.00000 97 -4.8525 1.00000 98 -4.8498 1.00000 99 -4.8466 1.00000 100 -4.8405 1.00000 101 -4.8137 1.00000 102 -4.7954 1.00000 103 -4.7938 1.00000 104 -4.7881 1.00000 105 -4.7855 1.00000 106 -4.7837 1.00000 107 -4.7826 1.00000 108 -4.7816 1.00000 109 -4.7769 1.00000 110 -4.7769 1.00000 111 -4.7730 1.00000 112 -4.7701 1.00000 113 -4.7252 1.00000 114 -4.6448 1.00000 115 -4.6391 1.00000 116 -4.6350 1.00000 117 -4.6326 1.00000 118 -4.6302 1.00000 119 -4.5650 1.00000 120 -4.3677 1.00000 121 -4.3563 1.00000 122 -4.3522 1.00000 123 -4.3494 1.00000 124 -4.3448 1.00000 125 -4.3425 1.00000 126 -4.3403 1.00000 127 -4.3377 1.00000 128 -4.3072 1.00000 129 -4.2517 1.00000 130 -4.2485 1.00000 131 -4.2373 1.00000 132 -4.2185 1.00000 133 -4.2018 1.00000 134 -4.1922 1.00000 135 -4.1861 1.00000 136 -4.1832 1.00000 137 -4.1805 1.00000 138 -4.1753 1.00000 139 -4.1283 1.00000 140 -4.0431 1.00000 141 -4.0368 1.00000 142 -4.0318 1.00000 143 -4.0293 1.00000 144 -4.0271 1.00000 145 -4.0229 1.00000 146 -4.0195 1.00000 147 -4.0140 1.00000 148 -3.9959 1.00000 149 -3.9104 1.00000 150 -3.9083 1.00000 151 -3.8147 1.00000 152 -3.8110 1.00000 153 -3.8062 1.00000 154 -3.8042 1.00000 155 -3.7999 1.00000 156 -3.7833 1.00000 157 -3.7300 1.00000 158 -3.7229 1.00000 159 -3.7193 1.00000 160 -3.5737 1.00000 161 -3.5597 1.00000 162 -3.5594 1.00000 163 -3.5566 1.00000 164 -3.5537 1.00000 165 -3.5447 1.00000 166 -3.4830 1.00000 167 -3.4713 1.00000 168 -3.4673 1.00000 169 -3.4643 1.00000 170 -3.4531 1.00000 171 -3.4477 1.00000 172 -3.4443 1.00000 173 -3.4416 1.00000 174 -3.3981 1.00000 175 -3.3936 1.00000 176 -3.3822 1.00000 177 -3.3733 1.00000 178 -3.3680 1.00000 179 -3.3670 1.00000 180 -3.3650 1.00000 181 -3.3631 1.00000 182 -3.3604 1.00000 183 -3.3583 1.00000 184 -3.3570 1.00000 185 -3.3565 1.00000 186 -3.3539 1.00000 187 -3.3485 1.00000 188 -3.3469 1.00000 189 -3.3422 1.00000 190 -3.3417 1.00000 191 -3.3384 1.00000 192 -3.3360 1.00000 193 -3.3207 1.00000 194 -3.2258 1.00000 195 -3.2232 1.00000 196 -3.2152 1.00000 197 -3.2125 1.00000 198 -3.2089 1.00000 199 -3.2065 1.00000 200 -3.1630 1.00000 201 -3.1623 1.00000 202 -3.1567 1.00000 203 -3.1467 1.00000 204 -3.1407 1.00000 205 -3.1244 1.00000 206 -3.1076 1.00000 207 -3.0692 1.00000 208 -3.0639 1.00000 209 -3.0624 1.00000 210 -3.0422 1.00000 211 -3.0378 1.00000 212 -3.0334 1.00000 213 -3.0223 1.00000 214 -3.0165 1.00000 215 -2.9821 1.00000 216 -2.9427 1.00000 217 -2.6624 1.00000 218 -2.6581 1.00000 219 -2.6573 1.00000 220 -2.6558 1.00000 221 -2.6533 1.00000 222 -2.6479 1.00000 223 -2.5811 1.00000 224 -2.5799 1.00000 225 -2.5770 1.00000 226 -2.5735 1.00000 227 -2.5725 1.00000 228 -2.5691 1.00000 229 -2.5534 1.00000 230 -2.5499 1.00000 231 -2.5452 1.00000 232 -2.5246 1.00000 233 -2.4711 1.00000 234 -2.4618 1.00000 235 -2.4365 1.00000 236 -2.3950 1.00000 237 -2.3910 1.00000 238 -2.3849 1.00000 239 -2.3833 1.00000 240 -2.3806 1.00000 241 -2.3720 1.00000 242 -2.2998 1.00000 243 -2.2831 1.00000 244 -2.2786 1.00000 245 -2.2738 1.00000 246 -2.2717 1.00000 247 -2.1777 1.00000 248 -2.0189 1.00000 249 -2.0106 1.00000 250 -2.0078 1.00000 251 -1.9897 1.00000 252 -1.9889 1.00000 253 -1.9873 1.00000 254 -1.9391 1.00000 255 -1.9243 1.00000 256 -1.9188 1.00000 257 -1.9077 1.00000 258 -1.8958 1.00000 259 -1.8915 1.00000 260 -1.8898 1.00000 261 -1.8886 1.00000 262 -1.8590 1.00000 263 -1.8583 1.00000 264 -1.8554 1.00000 265 -1.8534 1.00000 266 -1.8521 1.00000 267 -1.8468 1.00000 268 -1.7131 1.00000 269 -1.7058 1.00000 270 -1.7022 1.00000 271 -1.6976 1.00000 272 -1.6883 1.00000 273 -1.6712 1.00000 274 -1.6692 1.00000 275 -1.6260 1.00000 276 -1.6143 1.00000 277 -1.6097 1.00000 278 -1.6062 1.00000 279 -1.5864 1.00000 280 -1.5665 1.00000 281 -1.5657 1.00000 282 -1.5569 1.00000 283 -1.5534 1.00000 284 -1.5514 1.00000 285 -1.5494 1.00000 286 -1.5441 1.00000 287 -1.4230 1.00000 288 -1.4203 1.00000 289 -1.4168 1.00000 290 -1.4065 1.00000 291 -1.4038 1.00000 292 -1.4006 1.00000 293 -1.3982 1.00000 294 -1.3690 1.00000 295 -1.3035 1.00000 296 -1.2991 1.00000 297 -1.2869 1.00000 298 -1.1114 1.00000 299 -1.1062 1.00000 300 -1.0796 1.00000 301 -0.9102 1.00000 302 -0.9011 1.00000 303 -0.8801 1.00000 304 -0.8738 1.00000 305 -0.8711 1.00000 306 -0.8675 1.00000 307 -0.8259 1.00000 308 -0.8238 1.00000 309 -0.7898 1.00000 310 -0.6855 1.00000 311 -0.6786 1.00000 312 -0.6750 1.00000 313 -0.6698 1.00000 314 -0.6668 1.00000 315 -0.6025 1.00000 316 -0.5746 1.00000 317 -0.5653 1.00000 318 -0.5016 1.00002 319 -0.4770 1.00031 320 -0.4749 1.00038 321 -0.4674 1.00078 322 -0.3703 0.93873 323 -0.3602 0.83607 324 -0.3153 0.15514 325 -0.3125 0.12285 326 -0.2987 0.01265 327 -0.2973 0.00566 328 -0.2958 -0.00115 329 -0.2934 -0.01063 330 -0.2929 -0.01231 331 -0.2896 -0.02184 332 -0.2873 -0.02681 333 -0.2864 -0.02841 334 -0.2852 -0.03013 335 -0.2673 -0.03113 336 -0.2512 -0.01688 337 -0.2483 -0.01456 338 -0.2457 -0.01262 339 -0.0972 -0.00000 340 -0.0937 -0.00000 341 -0.0806 -0.00000 342 -0.0724 -0.00000 343 -0.0709 -0.00000 344 -0.0683 -0.00000 345 -0.0643 -0.00000 346 -0.0640 -0.00000 347 -0.0457 -0.00000 348 -0.0442 -0.00000 349 -0.0401 -0.00000 350 -0.0362 -0.00000 351 -0.0337 -0.00000 352 -0.0312 -0.00000 353 0.1023 -0.00000 354 0.2227 -0.00000 355 0.2247 -0.00000 356 0.2284 -0.00000 357 0.2510 -0.00000 358 0.2529 -0.00000 359 0.2642 -0.00000 360 0.3652 -0.00000 361 0.5985 -0.00000 362 0.6028 -0.00000 363 0.6558 -0.00000 364 1.7126 0.00000 365 1.7137 0.00000 366 1.7154 0.00000 367 1.7178 0.00000 368 1.7189 0.00000 369 1.7196 0.00000 370 1.9241 0.00000 371 2.0014 0.00000 372 2.0299 0.00000 373 2.0390 0.00000 374 2.0521 0.00000 375 2.0553 0.00000 376 2.0650 0.00000 377 2.0689 0.00000 378 2.1849 0.00000 379 2.2324 0.00000 380 2.2358 0.00000 381 2.2447 0.00000 382 2.2518 0.00000 383 2.2578 0.00000 384 2.2838 0.00000 385 2.3740 0.00000 386 2.3854 0.00000 387 2.4085 0.00000 388 2.4396 0.00000 389 2.7321 0.00000 390 2.7387 0.00000 391 2.7440 0.00000 392 3.3393 0.00000 393 3.3638 0.00000 394 3.3685 0.00000 395 3.3759 0.00000 396 3.3907 0.00000 397 3.4771 0.00000 398 4.0742 0.00000 399 4.1718 0.00000 400 4.2485 0.00000 401 4.3497 0.00000 402 4.3751 0.00000 403 4.4418 0.00000 404 4.6483 0.00000 405 5.1314 0.00000 406 5.1793 0.00000 407 5.1915 0.00000 408 5.2104 0.00000 409 5.2373 0.00000 410 5.2497 0.00000 411 5.2571 0.00000 412 5.3347 0.00000 413 5.4448 0.00000 414 5.6106 0.00000 415 5.6360 0.00000 416 5.7239 0.00000 417 5.7381 0.00000 418 5.7563 0.00000 419 5.7909 0.00000 420 5.9037 0.00000 421 5.9718 0.00000 422 6.0428 0.00000 423 6.0823 0.00000 424 6.1983 0.00000 425 6.2354 0.00000 426 6.2942 0.00000 427 6.3088 0.00000 428 6.3720 0.00000 429 6.3972 0.00000 430 6.5391 0.00000 431 6.7513 0.00000 432 6.8314 0.00000 433 6.9052 0.00000 434 6.9650 0.00000 435 7.0310 0.00000 436 7.1029 0.00000 437 7.3363 0.00000 438 7.3861 0.00000 439 7.4124 0.00000 440 7.4335 0.00000 441 7.4866 0.00000 442 7.5026 0.00000 443 7.5537 0.00000 444 7.6143 0.00000 445 8.0844 0.00000 446 8.6067 0.00000 447 8.7470 0.00000 448 8.8203 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1747 1.00000 2 -22.3305 1.00000 3 -21.7177 1.00000 4 -20.1429 1.00000 5 -10.5800 1.00000 6 -10.3160 1.00000 7 -9.7483 1.00000 8 -9.7209 1.00000 9 -9.0436 1.00000 10 -8.4357 1.00000 11 -8.4329 1.00000 12 -8.3746 1.00000 13 -7.8298 1.00000 14 -7.7173 1.00000 15 -7.5446 1.00000 16 -7.5423 1.00000 17 -7.4135 1.00000 18 -7.2493 1.00000 19 -7.2367 1.00000 20 -7.2060 1.00000 21 -7.2042 1.00000 22 -7.2011 1.00000 23 -7.0485 1.00000 24 -7.0258 1.00000 25 -6.9755 1.00000 26 -6.9490 1.00000 27 -6.8666 1.00000 28 -6.8629 1.00000 29 -6.8246 1.00000 30 -6.8024 1.00000 31 -6.7946 1.00000 32 -6.7029 1.00000 33 -6.6913 1.00000 34 -6.6585 1.00000 35 -6.5854 1.00000 36 -6.5803 1.00000 37 -6.5651 1.00000 38 -6.4767 1.00000 39 -6.4648 1.00000 40 -6.4610 1.00000 41 -6.4425 1.00000 42 -6.4376 1.00000 43 -6.3387 1.00000 44 -6.3335 1.00000 45 -6.3164 1.00000 46 -6.2829 1.00000 47 -6.2230 1.00000 48 -6.2208 1.00000 49 -6.1638 1.00000 50 -6.1577 1.00000 51 -6.1406 1.00000 52 -6.1281 1.00000 53 -6.1147 1.00000 54 -6.1127 1.00000 55 -6.1034 1.00000 56 -6.0783 1.00000 57 -6.0683 1.00000 58 -6.0644 1.00000 59 -6.0553 1.00000 60 -6.0517 1.00000 61 -6.0484 1.00000 62 -6.0466 1.00000 63 -5.9971 1.00000 64 -5.9708 1.00000 65 -5.9582 1.00000 66 -5.9478 1.00000 67 -5.8923 1.00000 68 -5.8891 1.00000 69 -5.8310 1.00000 70 -5.8076 1.00000 71 -5.7937 1.00000 72 -5.7518 1.00000 73 -5.7227 1.00000 74 -5.7161 1.00000 75 -5.7148 1.00000 76 -5.6561 1.00000 77 -5.6346 1.00000 78 -5.6267 1.00000 79 -5.5175 1.00000 80 -5.5143 1.00000 81 -5.4087 1.00000 82 -5.4025 1.00000 83 -5.3537 1.00000 84 -5.3475 1.00000 85 -5.3187 1.00000 86 -5.2967 1.00000 87 -5.2837 1.00000 88 -5.1924 1.00000 89 -5.1878 1.00000 90 -5.1752 1.00000 91 -5.1705 1.00000 92 -5.1337 1.00000 93 -5.1145 1.00000 94 -5.1104 1.00000 95 -5.1004 1.00000 96 -5.0633 1.00000 97 -5.0114 1.00000 98 -5.0001 1.00000 99 -4.9654 1.00000 100 -4.9389 1.00000 101 -4.9076 1.00000 102 -4.8948 1.00000 103 -4.8805 1.00000 104 -4.8581 1.00000 105 -4.8505 1.00000 106 -4.8356 1.00000 107 -4.8248 1.00000 108 -4.7884 1.00000 109 -4.7315 1.00000 110 -4.7220 1.00000 111 -4.7019 1.00000 112 -4.6803 1.00000 113 -4.6663 1.00000 114 -4.6502 1.00000 115 -4.6116 1.00000 116 -4.5984 1.00000 117 -4.5679 1.00000 118 -4.4746 1.00000 119 -4.4710 1.00000 120 -4.4441 1.00000 121 -4.4323 1.00000 122 -4.4204 1.00000 123 -4.3558 1.00000 124 -4.3498 1.00000 125 -4.2767 1.00000 126 -4.2669 1.00000 127 -4.2606 1.00000 128 -4.2588 1.00000 129 -4.2430 1.00000 130 -4.2361 1.00000 131 -4.1833 1.00000 132 -4.1636 1.00000 133 -4.1591 1.00000 134 -4.1551 1.00000 135 -4.1440 1.00000 136 -4.1302 1.00000 137 -4.1028 1.00000 138 -4.1018 1.00000 139 -4.0887 1.00000 140 -4.0666 1.00000 141 -4.0606 1.00000 142 -4.0316 1.00000 143 -4.0289 1.00000 144 -3.9986 1.00000 145 -3.9742 1.00000 146 -3.9529 1.00000 147 -3.8784 1.00000 148 -3.8649 1.00000 149 -3.8562 1.00000 150 -3.8512 1.00000 151 -3.8422 1.00000 152 -3.8393 1.00000 153 -3.8178 1.00000 154 -3.7774 1.00000 155 -3.7702 1.00000 156 -3.7451 1.00000 157 -3.7272 1.00000 158 -3.7216 1.00000 159 -3.7072 1.00000 160 -3.6998 1.00000 161 -3.6637 1.00000 162 -3.6585 1.00000 163 -3.6548 1.00000 164 -3.6415 1.00000 165 -3.6381 1.00000 166 -3.6257 1.00000 167 -3.6025 1.00000 168 -3.5955 1.00000 169 -3.5914 1.00000 170 -3.5443 1.00000 171 -3.5372 1.00000 172 -3.5205 1.00000 173 -3.5074 1.00000 174 -3.5014 1.00000 175 -3.4938 1.00000 176 -3.4717 1.00000 177 -3.4664 1.00000 178 -3.4566 1.00000 179 -3.4512 1.00000 180 -3.4463 1.00000 181 -3.3921 1.00000 182 -3.3802 1.00000 183 -3.3571 1.00000 184 -3.3465 1.00000 185 -3.3356 1.00000 186 -3.3273 1.00000 187 -3.3186 1.00000 188 -3.3135 1.00000 189 -3.3038 1.00000 190 -3.3007 1.00000 191 -3.2909 1.00000 192 -3.2811 1.00000 193 -3.2649 1.00000 194 -3.2632 1.00000 195 -3.2484 1.00000 196 -3.2345 1.00000 197 -3.2065 1.00000 198 -3.1886 1.00000 199 -3.1067 1.00000 200 -3.0882 1.00000 201 -3.0710 1.00000 202 -3.0291 1.00000 203 -3.0087 1.00000 204 -2.9998 1.00000 205 -2.9898 1.00000 206 -2.9861 1.00000 207 -2.9763 1.00000 208 -2.9620 1.00000 209 -2.8904 1.00000 210 -2.8735 1.00000 211 -2.8688 1.00000 212 -2.8628 1.00000 213 -2.8556 1.00000 214 -2.7183 1.00000 215 -2.7089 1.00000 216 -2.7041 1.00000 217 -2.6954 1.00000 218 -2.6796 1.00000 219 -2.6583 1.00000 220 -2.5488 1.00000 221 -2.5406 1.00000 222 -2.5350 1.00000 223 -2.5325 1.00000 224 -2.5244 1.00000 225 -2.5202 1.00000 226 -2.5176 1.00000 227 -2.5133 1.00000 228 -2.5100 1.00000 229 -2.5069 1.00000 230 -2.5009 1.00000 231 -2.4923 1.00000 232 -2.4718 1.00000 233 -2.4402 1.00000 234 -2.4335 1.00000 235 -2.4216 1.00000 236 -2.4144 1.00000 237 -2.3344 1.00000 238 -2.3274 1.00000 239 -2.3182 1.00000 240 -2.3095 1.00000 241 -2.2747 1.00000 242 -2.2502 1.00000 243 -2.2453 1.00000 244 -2.1875 1.00000 245 -2.1406 1.00000 246 -2.1205 1.00000 247 -2.1171 1.00000 248 -2.0787 1.00000 249 -2.0641 1.00000 250 -2.0455 1.00000 251 -2.0403 1.00000 252 -1.9494 1.00000 253 -1.9411 1.00000 254 -1.9331 1.00000 255 -1.9214 1.00000 256 -1.8658 1.00000 257 -1.8588 1.00000 258 -1.7898 1.00000 259 -1.7422 1.00000 260 -1.7375 1.00000 261 -1.7303 1.00000 262 -1.7218 1.00000 263 -1.7101 1.00000 264 -1.7016 1.00000 265 -1.6847 1.00000 266 -1.6658 1.00000 267 -1.5914 1.00000 268 -1.5658 1.00000 269 -1.5506 1.00000 270 -1.5460 1.00000 271 -1.5441 1.00000 272 -1.5297 1.00000 273 -1.5095 1.00000 274 -1.4821 1.00000 275 -1.4714 1.00000 276 -1.4569 1.00000 277 -1.4492 1.00000 278 -1.4437 1.00000 279 -1.4392 1.00000 280 -1.4311 1.00000 281 -1.4135 1.00000 282 -1.4041 1.00000 283 -1.3849 1.00000 284 -1.3766 1.00000 285 -1.3516 1.00000 286 -1.3345 1.00000 287 -1.3256 1.00000 288 -1.2849 1.00000 289 -1.2703 1.00000 290 -1.2566 1.00000 291 -1.2519 1.00000 292 -1.1983 1.00000 293 -1.1920 1.00000 294 -1.1861 1.00000 295 -1.1836 1.00000 296 -1.1581 1.00000 297 -1.1256 1.00000 298 -1.0277 1.00000 299 -1.0131 1.00000 300 -0.9901 1.00000 301 -0.9783 1.00000 302 -0.9659 1.00000 303 -0.9594 1.00000 304 -0.9404 1.00000 305 -0.9145 1.00000 306 -0.8935 1.00000 307 -0.8551 1.00000 308 -0.8511 1.00000 309 -0.8293 1.00000 310 -0.7866 1.00000 311 -0.7769 1.00000 312 -0.7750 1.00000 313 -0.7518 1.00000 314 -0.7251 1.00000 315 -0.7064 1.00000 316 -0.7037 1.00000 317 -0.6602 1.00000 318 -0.6543 1.00000 319 -0.6464 1.00000 320 -0.6410 1.00000 321 -0.5954 1.00000 322 -0.5901 1.00000 323 -0.5578 1.00000 324 -0.5466 1.00000 325 -0.5280 1.00000 326 -0.5232 1.00000 327 -0.5202 1.00000 328 -0.5151 1.00000 329 -0.5065 1.00001 330 -0.4786 1.00026 331 -0.4745 1.00040 332 -0.4682 1.00073 333 -0.4659 1.00090 334 -0.4466 1.00446 335 -0.4434 1.00562 336 -0.3951 1.03420 337 -0.3584 0.81425 338 -0.3353 0.45267 339 -0.3260 0.30170 340 -0.3141 0.14026 341 -0.2740 -0.03499 342 -0.2697 -0.03284 343 -0.2639 -0.02830 344 -0.2624 -0.02696 345 -0.2524 -0.01788 346 -0.2492 -0.01523 347 -0.2326 -0.00549 348 -0.2316 -0.00513 349 -0.1057 -0.00000 350 -0.0819 -0.00000 351 -0.0715 -0.00000 352 -0.0332 -0.00000 353 -0.0240 -0.00000 354 -0.0089 -0.00000 355 -0.0025 -0.00000 356 0.0052 -0.00000 357 0.2025 -0.00000 358 0.3102 -0.00000 359 0.3269 -0.00000 360 0.3300 -0.00000 361 0.4408 -0.00000 362 0.4882 -0.00000 363 0.4988 -0.00000 364 0.5079 -0.00000 365 0.6108 -0.00000 366 1.1500 0.00000 367 1.2569 0.00000 368 1.2647 0.00000 369 1.3388 0.00000 370 1.4524 0.00000 371 1.5457 0.00000 372 1.5952 0.00000 373 1.6322 0.00000 374 1.6344 0.00000 375 1.7322 0.00000 376 1.8398 0.00000 377 1.9530 0.00000 378 1.9658 0.00000 379 2.1315 0.00000 380 2.1429 0.00000 381 2.3097 0.00000 382 2.6242 0.00000 383 2.6438 0.00000 384 2.6610 0.00000 385 2.6962 0.00000 386 2.8475 0.00000 387 2.9710 0.00000 388 3.1766 0.00000 389 3.1783 0.00000 390 3.2188 0.00000 391 3.2422 0.00000 392 3.6501 0.00000 393 3.6899 0.00000 394 3.7768 0.00000 395 3.8419 0.00000 396 3.9142 0.00000 397 3.9576 0.00000 398 3.9853 0.00000 399 4.1001 0.00000 400 4.1211 0.00000 401 4.5744 0.00000 402 4.8910 0.00000 403 4.9113 0.00000 404 4.9373 0.00000 405 5.0808 0.00000 406 5.1271 0.00000 407 5.1618 0.00000 408 5.2366 0.00000 409 5.3076 0.00000 410 5.3344 0.00000 411 5.3529 0.00000 412 5.4214 0.00000 413 5.5862 0.00000 414 5.6213 0.00000 415 5.6660 0.00000 416 5.7732 0.00000 417 5.8072 0.00000 418 5.8227 0.00000 419 5.8395 0.00000 420 5.8480 0.00000 421 5.8526 0.00000 422 5.8637 0.00000 423 5.9135 0.00000 424 5.9653 0.00000 425 5.9923 0.00000 426 6.0759 0.00000 427 6.2206 0.00000 428 6.2595 0.00000 429 6.3921 0.00000 430 6.4446 0.00000 431 6.4791 0.00000 432 6.5722 0.00000 433 6.5922 0.00000 434 6.6131 0.00000 435 6.6355 0.00000 436 6.6551 0.00000 437 6.6642 0.00000 438 6.7044 0.00000 439 6.7648 0.00000 440 6.7970 0.00000 441 6.8084 0.00000 442 6.9165 0.00000 443 7.0016 0.00000 444 7.1493 0.00000 445 7.1933 0.00000 446 7.3292 0.00000 447 7.4662 0.00000 448 8.3391 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3305 1.00000 3 -21.7178 1.00000 4 -20.1430 1.00000 5 -10.5801 1.00000 6 -10.3159 1.00000 7 -9.7471 1.00000 8 -9.7219 1.00000 9 -9.0439 1.00000 10 -8.4362 1.00000 11 -8.4321 1.00000 12 -8.3746 1.00000 13 -7.8275 1.00000 14 -7.7212 1.00000 15 -7.5442 1.00000 16 -7.5416 1.00000 17 -7.4156 1.00000 18 -7.2487 1.00000 19 -7.2360 1.00000 20 -7.2073 1.00000 21 -7.2029 1.00000 22 -7.2022 1.00000 23 -7.0454 1.00000 24 -7.0252 1.00000 25 -6.9760 1.00000 26 -6.9497 1.00000 27 -6.8670 1.00000 28 -6.8625 1.00000 29 -6.8242 1.00000 30 -6.8020 1.00000 31 -6.7941 1.00000 32 -6.7035 1.00000 33 -6.6923 1.00000 34 -6.6591 1.00000 35 -6.5858 1.00000 36 -6.5802 1.00000 37 -6.5677 1.00000 38 -6.4774 1.00000 39 -6.4650 1.00000 40 -6.4607 1.00000 41 -6.4431 1.00000 42 -6.4364 1.00000 43 -6.3407 1.00000 44 -6.3330 1.00000 45 -6.3164 1.00000 46 -6.2825 1.00000 47 -6.2219 1.00000 48 -6.2181 1.00000 49 -6.1624 1.00000 50 -6.1558 1.00000 51 -6.1408 1.00000 52 -6.1279 1.00000 53 -6.1145 1.00000 54 -6.1128 1.00000 55 -6.1037 1.00000 56 -6.0799 1.00000 57 -6.0675 1.00000 58 -6.0625 1.00000 59 -6.0558 1.00000 60 -6.0501 1.00000 61 -6.0481 1.00000 62 -6.0442 1.00000 63 -5.9979 1.00000 64 -5.9693 1.00000 65 -5.9619 1.00000 66 -5.9483 1.00000 67 -5.8928 1.00000 68 -5.8886 1.00000 69 -5.8314 1.00000 70 -5.8056 1.00000 71 -5.7955 1.00000 72 -5.7525 1.00000 73 -5.7229 1.00000 74 -5.7155 1.00000 75 -5.7126 1.00000 76 -5.6544 1.00000 77 -5.6364 1.00000 78 -5.6275 1.00000 79 -5.5187 1.00000 80 -5.5149 1.00000 81 -5.4070 1.00000 82 -5.4043 1.00000 83 -5.3514 1.00000 84 -5.3473 1.00000 85 -5.3124 1.00000 86 -5.2971 1.00000 87 -5.2914 1.00000 88 -5.1927 1.00000 89 -5.1881 1.00000 90 -5.1760 1.00000 91 -5.1698 1.00000 92 -5.1242 1.00000 93 -5.1155 1.00000 94 -5.1017 1.00000 95 -5.0998 1.00000 96 -5.0846 1.00000 97 -5.0060 1.00000 98 -4.9989 1.00000 99 -4.9571 1.00000 100 -4.9394 1.00000 101 -4.9280 1.00000 102 -4.8977 1.00000 103 -4.8750 1.00000 104 -4.8561 1.00000 105 -4.8534 1.00000 106 -4.8394 1.00000 107 -4.8260 1.00000 108 -4.7646 1.00000 109 -4.7274 1.00000 110 -4.7237 1.00000 111 -4.7018 1.00000 112 -4.6889 1.00000 113 -4.6711 1.00000 114 -4.6472 1.00000 115 -4.6138 1.00000 116 -4.6027 1.00000 117 -4.5710 1.00000 118 -4.4750 1.00000 119 -4.4705 1.00000 120 -4.4573 1.00000 121 -4.4327 1.00000 122 -4.4167 1.00000 123 -4.3549 1.00000 124 -4.3407 1.00000 125 -4.2751 1.00000 126 -4.2691 1.00000 127 -4.2593 1.00000 128 -4.2495 1.00000 129 -4.2385 1.00000 130 -4.2284 1.00000 131 -4.1934 1.00000 132 -4.1602 1.00000 133 -4.1594 1.00000 134 -4.1531 1.00000 135 -4.1513 1.00000 136 -4.1314 1.00000 137 -4.1038 1.00000 138 -4.0969 1.00000 139 -4.0875 1.00000 140 -4.0725 1.00000 141 -4.0557 1.00000 142 -4.0342 1.00000 143 -4.0245 1.00000 144 -3.9880 1.00000 145 -3.9716 1.00000 146 -3.9626 1.00000 147 -3.8765 1.00000 148 -3.8656 1.00000 149 -3.8540 1.00000 150 -3.8508 1.00000 151 -3.8425 1.00000 152 -3.8404 1.00000 153 -3.8156 1.00000 154 -3.7756 1.00000 155 -3.7705 1.00000 156 -3.7461 1.00000 157 -3.7279 1.00000 158 -3.7231 1.00000 159 -3.7075 1.00000 160 -3.7000 1.00000 161 -3.6676 1.00000 162 -3.6602 1.00000 163 -3.6556 1.00000 164 -3.6448 1.00000 165 -3.6371 1.00000 166 -3.6274 1.00000 167 -3.6070 1.00000 168 -3.6000 1.00000 169 -3.5951 1.00000 170 -3.5446 1.00000 171 -3.5384 1.00000 172 -3.5165 1.00000 173 -3.5108 1.00000 174 -3.5019 1.00000 175 -3.4980 1.00000 176 -3.4743 1.00000 177 -3.4728 1.00000 178 -3.4581 1.00000 179 -3.4543 1.00000 180 -3.4471 1.00000 181 -3.3905 1.00000 182 -3.3791 1.00000 183 -3.3576 1.00000 184 -3.3434 1.00000 185 -3.3397 1.00000 186 -3.3271 1.00000 187 -3.3176 1.00000 188 -3.3132 1.00000 189 -3.3035 1.00000 190 -3.2940 1.00000 191 -3.2874 1.00000 192 -3.2753 1.00000 193 -3.2663 1.00000 194 -3.2599 1.00000 195 -3.2499 1.00000 196 -3.2381 1.00000 197 -3.2037 1.00000 198 -3.1881 1.00000 199 -3.1014 1.00000 200 -3.0857 1.00000 201 -3.0791 1.00000 202 -3.0304 1.00000 203 -3.0113 1.00000 204 -2.9991 1.00000 205 -2.9939 1.00000 206 -2.9841 1.00000 207 -2.9795 1.00000 208 -2.9532 1.00000 209 -2.8902 1.00000 210 -2.8736 1.00000 211 -2.8667 1.00000 212 -2.8600 1.00000 213 -2.8501 1.00000 214 -2.7185 1.00000 215 -2.7109 1.00000 216 -2.7043 1.00000 217 -2.6974 1.00000 218 -2.6873 1.00000 219 -2.6565 1.00000 220 -2.5497 1.00000 221 -2.5455 1.00000 222 -2.5354 1.00000 223 -2.5296 1.00000 224 -2.5272 1.00000 225 -2.5180 1.00000 226 -2.5164 1.00000 227 -2.5139 1.00000 228 -2.5118 1.00000 229 -2.5080 1.00000 230 -2.5070 1.00000 231 -2.4852 1.00000 232 -2.4734 1.00000 233 -2.4429 1.00000 234 -2.4313 1.00000 235 -2.4221 1.00000 236 -2.4125 1.00000 237 -2.3296 1.00000 238 -2.3247 1.00000 239 -2.3203 1.00000 240 -2.3187 1.00000 241 -2.2693 1.00000 242 -2.2495 1.00000 243 -2.2355 1.00000 244 -2.1827 1.00000 245 -2.1417 1.00000 246 -2.1240 1.00000 247 -2.1193 1.00000 248 -2.0748 1.00000 249 -2.0648 1.00000 250 -2.0439 1.00000 251 -2.0397 1.00000 252 -1.9466 1.00000 253 -1.9416 1.00000 254 -1.9394 1.00000 255 -1.9213 1.00000 256 -1.8630 1.00000 257 -1.8590 1.00000 258 -1.7878 1.00000 259 -1.7489 1.00000 260 -1.7368 1.00000 261 -1.7270 1.00000 262 -1.7241 1.00000 263 -1.7090 1.00000 264 -1.7017 1.00000 265 -1.6809 1.00000 266 -1.6665 1.00000 267 -1.5934 1.00000 268 -1.5679 1.00000 269 -1.5516 1.00000 270 -1.5468 1.00000 271 -1.5400 1.00000 272 -1.5327 1.00000 273 -1.5048 1.00000 274 -1.4811 1.00000 275 -1.4698 1.00000 276 -1.4600 1.00000 277 -1.4514 1.00000 278 -1.4460 1.00000 279 -1.4391 1.00000 280 -1.4298 1.00000 281 -1.4123 1.00000 282 -1.4075 1.00000 283 -1.3862 1.00000 284 -1.3760 1.00000 285 -1.3529 1.00000 286 -1.3317 1.00000 287 -1.3280 1.00000 288 -1.2858 1.00000 289 -1.2662 1.00000 290 -1.2570 1.00000 291 -1.2508 1.00000 292 -1.1955 1.00000 293 -1.1924 1.00000 294 -1.1862 1.00000 295 -1.1838 1.00000 296 -1.1584 1.00000 297 -1.1273 1.00000 298 -1.0267 1.00000 299 -1.0138 1.00000 300 -0.9870 1.00000 301 -0.9790 1.00000 302 -0.9643 1.00000 303 -0.9608 1.00000 304 -0.9418 1.00000 305 -0.9162 1.00000 306 -0.8913 1.00000 307 -0.8596 1.00000 308 -0.8524 1.00000 309 -0.8285 1.00000 310 -0.7877 1.00000 311 -0.7761 1.00000 312 -0.7747 1.00000 313 -0.7509 1.00000 314 -0.7256 1.00000 315 -0.7072 1.00000 316 -0.7016 1.00000 317 -0.6589 1.00000 318 -0.6548 1.00000 319 -0.6462 1.00000 320 -0.6432 1.00000 321 -0.5961 1.00000 322 -0.5892 1.00000 323 -0.5572 1.00000 324 -0.5501 1.00000 325 -0.5279 1.00000 326 -0.5236 1.00000 327 -0.5190 1.00000 328 -0.5164 1.00000 329 -0.5067 1.00001 330 -0.4766 1.00032 331 -0.4736 1.00043 332 -0.4696 1.00064 333 -0.4658 1.00091 334 -0.4454 1.00487 335 -0.4402 1.00700 336 -0.3940 1.03337 337 -0.3559 0.78082 338 -0.3331 0.41537 339 -0.3242 0.27466 340 -0.3120 0.11720 341 -0.2732 -0.03470 342 -0.2689 -0.03230 343 -0.2631 -0.02762 344 -0.2603 -0.02507 345 -0.2531 -0.01854 346 -0.2480 -0.01436 347 -0.2334 -0.00583 348 -0.2306 -0.00477 349 -0.1053 -0.00000 350 -0.0819 -0.00000 351 -0.0722 -0.00000 352 -0.0358 -0.00000 353 -0.0263 -0.00000 354 -0.0106 -0.00000 355 -0.0029 -0.00000 356 0.0046 -0.00000 357 0.2058 -0.00000 358 0.3111 -0.00000 359 0.3263 -0.00000 360 0.3303 -0.00000 361 0.4388 -0.00000 362 0.4891 -0.00000 363 0.4978 -0.00000 364 0.5108 -0.00000 365 0.6119 -0.00000 366 1.1469 0.00000 367 1.2570 0.00000 368 1.2649 0.00000 369 1.3443 0.00000 370 1.4476 0.00000 371 1.5434 0.00000 372 1.5912 0.00000 373 1.6323 0.00000 374 1.6340 0.00000 375 1.7296 0.00000 376 1.8475 0.00000 377 1.9535 0.00000 378 1.9620 0.00000 379 2.1334 0.00000 380 2.1392 0.00000 381 2.3075 0.00000 382 2.6256 0.00000 383 2.6459 0.00000 384 2.6512 0.00000 385 2.7041 0.00000 386 2.8540 0.00000 387 2.9505 0.00000 388 3.1772 0.00000 389 3.1786 0.00000 390 3.2169 0.00000 391 3.2452 0.00000 392 3.6437 0.00000 393 3.6895 0.00000 394 3.8043 0.00000 395 3.8403 0.00000 396 3.9000 0.00000 397 3.9564 0.00000 398 4.0015 0.00000 399 4.1027 0.00000 400 4.1171 0.00000 401 4.5365 0.00000 402 4.9059 0.00000 403 4.9108 0.00000 404 4.9762 0.00000 405 5.0706 0.00000 406 5.1085 0.00000 407 5.1197 0.00000 408 5.2697 0.00000 409 5.3211 0.00000 410 5.3279 0.00000 411 5.3913 0.00000 412 5.4282 0.00000 413 5.5894 0.00000 414 5.6152 0.00000 415 5.6806 0.00000 416 5.7353 0.00000 417 5.7973 0.00000 418 5.8373 0.00000 419 5.8436 0.00000 420 5.8509 0.00000 421 5.8588 0.00000 422 5.8793 0.00000 423 5.9117 0.00000 424 5.9724 0.00000 425 6.0090 0.00000 426 6.0599 0.00000 427 6.2006 0.00000 428 6.2783 0.00000 429 6.3618 0.00000 430 6.4036 0.00000 431 6.4857 0.00000 432 6.5118 0.00000 433 6.5889 0.00000 434 6.6247 0.00000 435 6.6439 0.00000 436 6.6531 0.00000 437 6.6836 0.00000 438 6.7134 0.00000 439 6.7601 0.00000 440 6.7827 0.00000 441 6.8250 0.00000 442 6.8568 0.00000 443 7.0160 0.00000 444 7.1268 0.00000 445 7.1448 0.00000 446 7.1746 0.00000 447 7.3644 0.00000 448 7.4526 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3305 1.00000 3 -21.7178 1.00000 4 -20.1430 1.00000 5 -10.5802 1.00000 6 -10.3160 1.00000 7 -9.7474 1.00000 8 -9.7219 1.00000 9 -9.0444 1.00000 10 -8.4341 1.00000 11 -8.4321 1.00000 12 -8.3751 1.00000 13 -7.8317 1.00000 14 -7.7157 1.00000 15 -7.5442 1.00000 16 -7.5404 1.00000 17 -7.4168 1.00000 18 -7.2497 1.00000 19 -7.2365 1.00000 20 -7.2075 1.00000 21 -7.2047 1.00000 22 -7.2026 1.00000 23 -7.0540 1.00000 24 -7.0224 1.00000 25 -6.9742 1.00000 26 -6.9484 1.00000 27 -6.8655 1.00000 28 -6.8642 1.00000 29 -6.8250 1.00000 30 -6.8003 1.00000 31 -6.7912 1.00000 32 -6.7042 1.00000 33 -6.6937 1.00000 34 -6.6584 1.00000 35 -6.5833 1.00000 36 -6.5807 1.00000 37 -6.5667 1.00000 38 -6.4735 1.00000 39 -6.4649 1.00000 40 -6.4635 1.00000 41 -6.4439 1.00000 42 -6.4410 1.00000 43 -6.3381 1.00000 44 -6.3360 1.00000 45 -6.3162 1.00000 46 -6.2821 1.00000 47 -6.2225 1.00000 48 -6.2192 1.00000 49 -6.1558 1.00000 50 -6.1530 1.00000 51 -6.1416 1.00000 52 -6.1258 1.00000 53 -6.1145 1.00000 54 -6.1126 1.00000 55 -6.1010 1.00000 56 -6.0804 1.00000 57 -6.0717 1.00000 58 -6.0621 1.00000 59 -6.0559 1.00000 60 -6.0499 1.00000 61 -6.0478 1.00000 62 -6.0453 1.00000 63 -5.9934 1.00000 64 -5.9722 1.00000 65 -5.9564 1.00000 66 -5.9480 1.00000 67 -5.8920 1.00000 68 -5.8898 1.00000 69 -5.8345 1.00000 70 -5.8073 1.00000 71 -5.7959 1.00000 72 -5.7488 1.00000 73 -5.7213 1.00000 74 -5.7160 1.00000 75 -5.7126 1.00000 76 -5.6541 1.00000 77 -5.6380 1.00000 78 -5.6294 1.00000 79 -5.5152 1.00000 80 -5.5131 1.00000 81 -5.4076 1.00000 82 -5.4025 1.00000 83 -5.3620 1.00000 84 -5.3513 1.00000 85 -5.3151 1.00000 86 -5.2978 1.00000 87 -5.2834 1.00000 88 -5.1984 1.00000 89 -5.1878 1.00000 90 -5.1787 1.00000 91 -5.1743 1.00000 92 -5.1288 1.00000 93 -5.1186 1.00000 94 -5.1071 1.00000 95 -5.0985 1.00000 96 -5.0629 1.00000 97 -5.0180 1.00000 98 -5.0036 1.00000 99 -4.9636 1.00000 100 -4.9418 1.00000 101 -4.8965 1.00000 102 -4.8838 1.00000 103 -4.8761 1.00000 104 -4.8554 1.00000 105 -4.8497 1.00000 106 -4.8340 1.00000 107 -4.8266 1.00000 108 -4.7902 1.00000 109 -4.7305 1.00000 110 -4.7221 1.00000 111 -4.7034 1.00000 112 -4.6985 1.00000 113 -4.6714 1.00000 114 -4.6472 1.00000 115 -4.6140 1.00000 116 -4.5946 1.00000 117 -4.5600 1.00000 118 -4.4780 1.00000 119 -4.4734 1.00000 120 -4.4671 1.00000 121 -4.4309 1.00000 122 -4.4188 1.00000 123 -4.3501 1.00000 124 -4.3341 1.00000 125 -4.2743 1.00000 126 -4.2654 1.00000 127 -4.2567 1.00000 128 -4.2522 1.00000 129 -4.2385 1.00000 130 -4.2241 1.00000 131 -4.1913 1.00000 132 -4.1603 1.00000 133 -4.1583 1.00000 134 -4.1470 1.00000 135 -4.1448 1.00000 136 -4.1339 1.00000 137 -4.0998 1.00000 138 -4.0947 1.00000 139 -4.0874 1.00000 140 -4.0760 1.00000 141 -4.0607 1.00000 142 -4.0380 1.00000 143 -4.0323 1.00000 144 -3.9992 1.00000 145 -3.9785 1.00000 146 -3.9604 1.00000 147 -3.8760 1.00000 148 -3.8617 1.00000 149 -3.8552 1.00000 150 -3.8497 1.00000 151 -3.8417 1.00000 152 -3.8371 1.00000 153 -3.8158 1.00000 154 -3.7694 1.00000 155 -3.7665 1.00000 156 -3.7467 1.00000 157 -3.7324 1.00000 158 -3.7282 1.00000 159 -3.7067 1.00000 160 -3.6972 1.00000 161 -3.6726 1.00000 162 -3.6625 1.00000 163 -3.6575 1.00000 164 -3.6480 1.00000 165 -3.6401 1.00000 166 -3.6304 1.00000 167 -3.6157 1.00000 168 -3.6046 1.00000 169 -3.5951 1.00000 170 -3.5488 1.00000 171 -3.5423 1.00000 172 -3.5199 1.00000 173 -3.5134 1.00000 174 -3.5012 1.00000 175 -3.4957 1.00000 176 -3.4798 1.00000 177 -3.4748 1.00000 178 -3.4610 1.00000 179 -3.4558 1.00000 180 -3.4470 1.00000 181 -3.3899 1.00000 182 -3.3817 1.00000 183 -3.3591 1.00000 184 -3.3394 1.00000 185 -3.3335 1.00000 186 -3.3266 1.00000 187 -3.3171 1.00000 188 -3.3066 1.00000 189 -3.3006 1.00000 190 -3.2972 1.00000 191 -3.2772 1.00000 192 -3.2677 1.00000 193 -3.2610 1.00000 194 -3.2588 1.00000 195 -3.2477 1.00000 196 -3.2369 1.00000 197 -3.2113 1.00000 198 -3.1877 1.00000 199 -3.0946 1.00000 200 -3.0890 1.00000 201 -3.0744 1.00000 202 -3.0253 1.00000 203 -3.0106 1.00000 204 -3.0015 1.00000 205 -2.9961 1.00000 206 -2.9829 1.00000 207 -2.9753 1.00000 208 -2.9616 1.00000 209 -2.8926 1.00000 210 -2.8747 1.00000 211 -2.8722 1.00000 212 -2.8651 1.00000 213 -2.8485 1.00000 214 -2.7163 1.00000 215 -2.7119 1.00000 216 -2.7040 1.00000 217 -2.6984 1.00000 218 -2.6928 1.00000 219 -2.6451 1.00000 220 -2.5548 1.00000 221 -2.5460 1.00000 222 -2.5345 1.00000 223 -2.5285 1.00000 224 -2.5225 1.00000 225 -2.5201 1.00000 226 -2.5164 1.00000 227 -2.5137 1.00000 228 -2.5110 1.00000 229 -2.5082 1.00000 230 -2.5046 1.00000 231 -2.4821 1.00000 232 -2.4734 1.00000 233 -2.4389 1.00000 234 -2.4297 1.00000 235 -2.4206 1.00000 236 -2.4106 1.00000 237 -2.3337 1.00000 238 -2.3273 1.00000 239 -2.3206 1.00000 240 -2.3168 1.00000 241 -2.2700 1.00000 242 -2.2448 1.00000 243 -2.2368 1.00000 244 -2.1839 1.00000 245 -2.1435 1.00000 246 -2.1244 1.00000 247 -2.1164 1.00000 248 -2.0660 1.00000 249 -2.0632 1.00000 250 -2.0513 1.00000 251 -2.0382 1.00000 252 -1.9470 1.00000 253 -1.9444 1.00000 254 -1.9351 1.00000 255 -1.9220 1.00000 256 -1.8623 1.00000 257 -1.8567 1.00000 258 -1.7817 1.00000 259 -1.7506 1.00000 260 -1.7416 1.00000 261 -1.7340 1.00000 262 -1.7201 1.00000 263 -1.7131 1.00000 264 -1.7004 1.00000 265 -1.6884 1.00000 266 -1.6666 1.00000 267 -1.5897 1.00000 268 -1.5610 1.00000 269 -1.5566 1.00000 270 -1.5437 1.00000 271 -1.5399 1.00000 272 -1.5371 1.00000 273 -1.5121 1.00000 274 -1.4772 1.00000 275 -1.4732 1.00000 276 -1.4570 1.00000 277 -1.4479 1.00000 278 -1.4414 1.00000 279 -1.4391 1.00000 280 -1.4289 1.00000 281 -1.4128 1.00000 282 -1.4082 1.00000 283 -1.3859 1.00000 284 -1.3732 1.00000 285 -1.3497 1.00000 286 -1.3347 1.00000 287 -1.3280 1.00000 288 -1.2893 1.00000 289 -1.2704 1.00000 290 -1.2557 1.00000 291 -1.2534 1.00000 292 -1.1937 1.00000 293 -1.1914 1.00000 294 -1.1860 1.00000 295 -1.1817 1.00000 296 -1.1584 1.00000 297 -1.1267 1.00000 298 -1.0259 1.00000 299 -1.0145 1.00000 300 -0.9952 1.00000 301 -0.9776 1.00000 302 -0.9639 1.00000 303 -0.9610 1.00000 304 -0.9334 1.00000 305 -0.9154 1.00000 306 -0.8941 1.00000 307 -0.8603 1.00000 308 -0.8497 1.00000 309 -0.8285 1.00000 310 -0.7874 1.00000 311 -0.7755 1.00000 312 -0.7744 1.00000 313 -0.7518 1.00000 314 -0.7265 1.00000 315 -0.7073 1.00000 316 -0.7045 1.00000 317 -0.6567 1.00000 318 -0.6533 1.00000 319 -0.6494 1.00000 320 -0.6447 1.00000 321 -0.5963 1.00000 322 -0.5899 1.00000 323 -0.5582 1.00000 324 -0.5488 1.00000 325 -0.5325 1.00000 326 -0.5248 1.00000 327 -0.5208 1.00000 328 -0.5161 1.00000 329 -0.5047 1.00001 330 -0.4766 1.00032 331 -0.4716 1.00053 332 -0.4677 1.00076 333 -0.4659 1.00090 334 -0.4444 1.00523 335 -0.4400 1.00706 336 -0.3958 1.03460 337 -0.3519 0.72299 338 -0.3307 0.37565 339 -0.3192 0.20313 340 -0.3142 0.14208 341 -0.2714 -0.03386 342 -0.2646 -0.02890 343 -0.2613 -0.02595 344 -0.2584 -0.02332 345 -0.2506 -0.01639 346 -0.2443 -0.01169 347 -0.2333 -0.00576 348 -0.2300 -0.00455 349 -0.1022 -0.00000 350 -0.0820 -0.00000 351 -0.0653 -0.00000 352 -0.0431 -0.00000 353 -0.0294 -0.00000 354 -0.0151 -0.00000 355 -0.0033 -0.00000 356 -0.0007 -0.00000 357 0.2045 -0.00000 358 0.3162 -0.00000 359 0.3272 -0.00000 360 0.3301 -0.00000 361 0.4339 -0.00000 362 0.4843 -0.00000 363 0.4983 -0.00000 364 0.5091 -0.00000 365 0.6113 -0.00000 366 1.1488 0.00000 367 1.2616 0.00000 368 1.2647 0.00000 369 1.3352 0.00000 370 1.4437 0.00000 371 1.5397 0.00000 372 1.5997 0.00000 373 1.6313 0.00000 374 1.6338 0.00000 375 1.7263 0.00000 376 1.8553 0.00000 377 1.9522 0.00000 378 1.9577 0.00000 379 2.1312 0.00000 380 2.1385 0.00000 381 2.3069 0.00000 382 2.6269 0.00000 383 2.6407 0.00000 384 2.6635 0.00000 385 2.6935 0.00000 386 2.8340 0.00000 387 2.9742 0.00000 388 3.1777 0.00000 389 3.1803 0.00000 390 3.2135 0.00000 391 3.2443 0.00000 392 3.6435 0.00000 393 3.7043 0.00000 394 3.7746 0.00000 395 3.8263 0.00000 396 3.9219 0.00000 397 3.9551 0.00000 398 3.9849 0.00000 399 4.0966 0.00000 400 4.1310 0.00000 401 4.5620 0.00000 402 4.8960 0.00000 403 4.9134 0.00000 404 4.9572 0.00000 405 5.0813 0.00000 406 5.1228 0.00000 407 5.1683 0.00000 408 5.2502 0.00000 409 5.3153 0.00000 410 5.3454 0.00000 411 5.3606 0.00000 412 5.4265 0.00000 413 5.5881 0.00000 414 5.6265 0.00000 415 5.6761 0.00000 416 5.7100 0.00000 417 5.7823 0.00000 418 5.8290 0.00000 419 5.8424 0.00000 420 5.8520 0.00000 421 5.8581 0.00000 422 5.8699 0.00000 423 5.8935 0.00000 424 5.9665 0.00000 425 5.9847 0.00000 426 6.0570 0.00000 427 6.1840 0.00000 428 6.2988 0.00000 429 6.3691 0.00000 430 6.4075 0.00000 431 6.5093 0.00000 432 6.5457 0.00000 433 6.5906 0.00000 434 6.6058 0.00000 435 6.6437 0.00000 436 6.6575 0.00000 437 6.6652 0.00000 438 6.7296 0.00000 439 6.7653 0.00000 440 6.7853 0.00000 441 6.8037 0.00000 442 6.9225 0.00000 443 7.0524 0.00000 444 7.1148 0.00000 445 7.1908 0.00000 446 7.2496 0.00000 447 7.3789 0.00000 448 7.7001 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1748 1.00000 2 -22.3306 1.00000 3 -21.7178 1.00000 4 -20.1430 1.00000 5 -10.5801 1.00000 6 -10.3161 1.00000 7 -9.7464 1.00000 8 -9.2640 1.00000 9 -9.2612 1.00000 10 -9.2507 1.00000 11 -7.9722 1.00000 12 -7.9260 1.00000 13 -7.9213 1.00000 14 -7.7752 1.00000 15 -7.5681 1.00000 16 -7.5595 1.00000 17 -7.5530 1.00000 18 -7.1362 1.00000 19 -7.0916 1.00000 20 -7.0876 1.00000 21 -7.0835 1.00000 22 -7.0774 1.00000 23 -7.0699 1.00000 24 -6.9787 1.00000 25 -6.8061 1.00000 26 -6.8044 1.00000 27 -6.7960 1.00000 28 -6.7827 1.00000 29 -6.7765 1.00000 30 -6.7593 1.00000 31 -6.7270 1.00000 32 -6.7219 1.00000 33 -6.7199 1.00000 34 -6.7172 1.00000 35 -6.7150 1.00000 36 -6.7087 1.00000 37 -6.5878 1.00000 38 -6.5837 1.00000 39 -6.5792 1.00000 40 -6.5740 1.00000 41 -6.5676 1.00000 42 -6.5604 1.00000 43 -6.5253 1.00000 44 -6.5220 1.00000 45 -6.5129 1.00000 46 -6.2828 1.00000 47 -6.2819 1.00000 48 -6.2762 1.00000 49 -6.2738 1.00000 50 -6.2671 1.00000 51 -6.2603 1.00000 52 -6.1668 1.00000 53 -6.1472 1.00000 54 -6.1411 1.00000 55 -6.1309 1.00000 56 -6.0875 1.00000 57 -6.0865 1.00000 58 -6.0843 1.00000 59 -6.0831 1.00000 60 -6.0816 1.00000 61 -5.9772 1.00000 62 -5.9482 1.00000 63 -5.8100 1.00000 64 -5.7960 1.00000 65 -5.7921 1.00000 66 -5.7828 1.00000 67 -5.7776 1.00000 68 -5.7746 1.00000 69 -5.7727 1.00000 70 -5.7693 1.00000 71 -5.7633 1.00000 72 -5.7451 1.00000 73 -5.7300 1.00000 74 -5.7266 1.00000 75 -5.6770 1.00000 76 -5.6525 1.00000 77 -5.6503 1.00000 78 -5.6457 1.00000 79 -5.6221 1.00000 80 -5.6193 1.00000 81 -5.6125 1.00000 82 -5.5185 1.00000 83 -5.5158 1.00000 84 -5.4953 1.00000 85 -5.3055 1.00000 86 -5.2965 1.00000 87 -5.2893 1.00000 88 -5.2150 1.00000 89 -5.1746 1.00000 90 -5.1717 1.00000 91 -5.1669 1.00000 92 -5.1645 1.00000 93 -5.1632 1.00000 94 -5.1593 1.00000 95 -5.1517 1.00000 96 -5.1433 1.00000 97 -5.1356 1.00000 98 -5.0993 1.00000 99 -5.0144 1.00000 100 -5.0080 1.00000 101 -5.0062 1.00000 102 -4.9198 1.00000 103 -4.8931 1.00000 104 -4.8234 1.00000 105 -4.8177 1.00000 106 -4.8149 1.00000 107 -4.8019 1.00000 108 -4.7917 1.00000 109 -4.7849 1.00000 110 -4.7341 1.00000 111 -4.6555 1.00000 112 -4.6532 1.00000 113 -4.6335 1.00000 114 -4.5342 1.00000 115 -4.5289 1.00000 116 -4.5107 1.00000 117 -4.4355 1.00000 118 -4.4326 1.00000 119 -4.4302 1.00000 120 -4.4269 1.00000 121 -4.4244 1.00000 122 -4.4198 1.00000 123 -4.4193 1.00000 124 -4.4161 1.00000 125 -4.4111 1.00000 126 -4.4081 1.00000 127 -4.4074 1.00000 128 -4.3751 1.00000 129 -4.2008 1.00000 130 -4.1459 1.00000 131 -4.1245 1.00000 132 -4.1193 1.00000 133 -4.1041 1.00000 134 -4.1022 1.00000 135 -4.0940 1.00000 136 -4.0889 1.00000 137 -4.0814 1.00000 138 -4.0652 1.00000 139 -4.0553 1.00000 140 -4.0281 1.00000 141 -3.9553 1.00000 142 -3.9510 1.00000 143 -3.9420 1.00000 144 -3.9391 1.00000 145 -3.9321 1.00000 146 -3.9302 1.00000 147 -3.8621 1.00000 148 -3.8572 1.00000 149 -3.8550 1.00000 150 -3.8529 1.00000 151 -3.8515 1.00000 152 -3.8504 1.00000 153 -3.8403 1.00000 154 -3.8269 1.00000 155 -3.8203 1.00000 156 -3.7884 1.00000 157 -3.7779 1.00000 158 -3.7730 1.00000 159 -3.7716 1.00000 160 -3.7565 1.00000 161 -3.7499 1.00000 162 -3.7116 1.00000 163 -3.7001 1.00000 164 -3.6866 1.00000 165 -3.6280 1.00000 166 -3.6257 1.00000 167 -3.5883 1.00000 168 -3.5700 1.00000 169 -3.5662 1.00000 170 -3.5622 1.00000 171 -3.5607 1.00000 172 -3.5551 1.00000 173 -3.5515 1.00000 174 -3.5484 1.00000 175 -3.5443 1.00000 176 -3.5375 1.00000 177 -3.5245 1.00000 178 -3.5212 1.00000 179 -3.5069 1.00000 180 -3.4676 1.00000 181 -3.4652 1.00000 182 -3.4618 1.00000 183 -3.4153 1.00000 184 -3.4096 1.00000 185 -3.3972 1.00000 186 -3.3848 1.00000 187 -3.3823 1.00000 188 -3.3678 1.00000 189 -3.3292 1.00000 190 -3.3194 1.00000 191 -3.2601 1.00000 192 -3.2461 1.00000 193 -3.2271 1.00000 194 -3.2213 1.00000 195 -3.2108 1.00000 196 -3.1313 1.00000 197 -3.1250 1.00000 198 -3.1228 1.00000 199 -3.1166 1.00000 200 -3.1096 1.00000 201 -3.0907 1.00000 202 -3.0570 1.00000 203 -3.0463 1.00000 204 -3.0185 1.00000 205 -3.0168 1.00000 206 -2.9721 1.00000 207 -2.9539 1.00000 208 -2.9499 1.00000 209 -2.8555 1.00000 210 -2.8246 1.00000 211 -2.8198 1.00000 212 -2.5752 1.00000 213 -2.5673 1.00000 214 -2.5514 1.00000 215 -2.5313 1.00000 216 -2.5063 1.00000 217 -2.5002 1.00000 218 -2.4977 1.00000 219 -2.4916 1.00000 220 -2.4878 1.00000 221 -2.4828 1.00000 222 -2.4537 1.00000 223 -2.4471 1.00000 224 -2.4374 1.00000 225 -2.3979 1.00000 226 -2.3884 1.00000 227 -2.3775 1.00000 228 -2.3610 1.00000 229 -2.3518 1.00000 230 -2.3441 1.00000 231 -2.3353 1.00000 232 -2.3313 1.00000 233 -2.3237 1.00000 234 -2.3122 1.00000 235 -2.3036 1.00000 236 -2.2913 1.00000 237 -2.2865 1.00000 238 -2.2171 1.00000 239 -2.2112 1.00000 240 -2.2034 1.00000 241 -2.1953 1.00000 242 -2.1942 1.00000 243 -2.1908 1.00000 244 -2.1806 1.00000 245 -2.1649 1.00000 246 -2.1247 1.00000 247 -2.0684 1.00000 248 -2.0657 1.00000 249 -2.0570 1.00000 250 -2.0518 1.00000 251 -2.0491 1.00000 252 -2.0382 1.00000 253 -2.0262 1.00000 254 -2.0039 1.00000 255 -1.9982 1.00000 256 -1.9802 1.00000 257 -1.9779 1.00000 258 -1.9578 1.00000 259 -1.9527 1.00000 260 -1.9478 1.00000 261 -1.7435 1.00000 262 -1.7179 1.00000 263 -1.7003 1.00000 264 -1.6081 1.00000 265 -1.6032 1.00000 266 -1.5986 1.00000 267 -1.5675 1.00000 268 -1.5553 1.00000 269 -1.5482 1.00000 270 -1.5436 1.00000 271 -1.5403 1.00000 272 -1.5148 1.00000 273 -1.4925 1.00000 274 -1.4493 1.00000 275 -1.4384 1.00000 276 -1.4237 1.00000 277 -1.3424 1.00000 278 -1.3324 1.00000 279 -1.3255 1.00000 280 -1.3214 1.00000 281 -1.3166 1.00000 282 -1.3114 1.00000 283 -1.3084 1.00000 284 -1.3010 1.00000 285 -1.2731 1.00000 286 -1.2239 1.00000 287 -1.2031 1.00000 288 -1.1908 1.00000 289 -1.1813 1.00000 290 -1.1764 1.00000 291 -1.1697 1.00000 292 -1.1598 1.00000 293 -1.1499 1.00000 294 -1.1475 1.00000 295 -1.1456 1.00000 296 -1.1410 1.00000 297 -1.1244 1.00000 298 -1.1160 1.00000 299 -1.1140 1.00000 300 -1.1075 1.00000 301 -1.0669 1.00000 302 -1.0545 1.00000 303 -1.0237 1.00000 304 -0.9487 1.00000 305 -0.8836 1.00000 306 -0.8745 1.00000 307 -0.8651 1.00000 308 -0.8530 1.00000 309 -0.8491 1.00000 310 -0.8014 1.00000 311 -0.7636 1.00000 312 -0.7558 1.00000 313 -0.7473 1.00000 314 -0.6861 1.00000 315 -0.6747 1.00000 316 -0.6723 1.00000 317 -0.6680 1.00000 318 -0.6639 1.00000 319 -0.6452 1.00000 320 -0.6432 1.00000 321 -0.6341 1.00000 322 -0.6174 1.00000 323 -0.5817 1.00000 324 -0.5738 1.00000 325 -0.5696 1.00000 326 -0.5657 1.00000 327 -0.5588 1.00000 328 -0.5508 1.00000 329 -0.5435 1.00000 330 -0.5379 1.00000 331 -0.5264 1.00000 332 -0.5226 1.00000 333 -0.5201 1.00000 334 -0.5161 1.00000 335 -0.5125 1.00000 336 -0.5039 1.00001 337 -0.5001 1.00002 338 -0.4968 1.00003 339 -0.4945 1.00005 340 -0.4714 1.00053 341 -0.4633 1.00114 342 -0.4569 1.00198 343 -0.3488 0.67649 344 -0.2347 -0.00637 345 -0.2273 -0.00373 346 -0.2253 -0.00321 347 -0.2186 -0.00186 348 -0.2152 -0.00139 349 -0.1968 -0.00024 350 -0.1721 -0.00001 351 -0.1712 -0.00001 352 -0.1348 -0.00000 353 0.0941 -0.00000 354 0.0968 -0.00000 355 0.1115 -0.00000 356 0.1151 -0.00000 357 0.1160 -0.00000 358 0.1227 -0.00000 359 0.3183 -0.00000 360 0.3282 -0.00000 361 0.3374 -0.00000 362 0.3410 -0.00000 363 0.3450 -0.00000 364 0.3461 -0.00000 365 0.4563 -0.00000 366 0.4738 -0.00000 367 0.5440 -0.00000 368 0.8620 -0.00000 369 0.8812 -0.00000 370 0.9884 -0.00000 371 1.3716 0.00000 372 1.3818 0.00000 373 1.3927 0.00000 374 1.4040 0.00000 375 1.4077 0.00000 376 1.5581 0.00000 377 2.2184 0.00000 378 2.4299 0.00000 379 2.4464 0.00000 380 2.4853 0.00000 381 2.5593 0.00000 382 2.5977 0.00000 383 2.7233 0.00000 384 2.9478 0.00000 385 2.9517 0.00000 386 2.9540 0.00000 387 3.4171 0.00000 388 3.4220 0.00000 389 3.4299 0.00000 390 3.6455 0.00000 391 3.6570 0.00000 392 3.6762 0.00000 393 3.6967 0.00000 394 3.7046 0.00000 395 3.8384 0.00000 396 3.8831 0.00000 397 3.8923 0.00000 398 3.9042 0.00000 399 4.2940 0.00000 400 4.3031 0.00000 401 4.3139 0.00000 402 4.5441 0.00000 403 4.5745 0.00000 404 4.5998 0.00000 405 4.6172 0.00000 406 4.8267 0.00000 407 5.0122 0.00000 408 5.1527 0.00000 409 5.2618 0.00000 410 5.3051 0.00000 411 5.3894 0.00000 412 5.5547 0.00000 413 5.6664 0.00000 414 5.6836 0.00000 415 5.6987 0.00000 416 5.7242 0.00000 417 5.7714 0.00000 418 5.8176 0.00000 419 5.8678 0.00000 420 5.8937 0.00000 421 5.9397 0.00000 422 6.0716 0.00000 423 6.1235 0.00000 424 6.2035 0.00000 425 6.2742 0.00000 426 6.3014 0.00000 427 6.3335 0.00000 428 6.3715 0.00000 429 6.4031 0.00000 430 6.4150 0.00000 431 6.4394 0.00000 432 6.4828 0.00000 433 6.4906 0.00000 434 6.5046 0.00000 435 6.5404 0.00000 436 6.6245 0.00000 437 6.6987 0.00000 438 6.7320 0.00000 439 6.8320 0.00000 440 6.8541 0.00000 441 6.8888 0.00000 442 6.9786 0.00000 443 7.4959 0.00000 444 7.6173 0.00000 445 7.7254 0.00000 446 7.8173 0.00000 447 8.0052 0.00000 448 8.0212 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 -6.751 0.000 -0.001 -0.012 0.000 -6.846 0.000 -0.001 0.000 -6.638 -0.000 0.001 -0.012 0.000 -6.736 -0.000 -0.001 -0.000 -6.628 0.000 0.001 -0.001 -0.000 -6.727 -0.012 0.001 0.000 -6.639 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.751 0.000 -0.012 0.001 -6.846 0.000 -0.001 -0.012 0.000 -6.925 0.000 -0.001 0.000 -6.736 -0.000 0.001 -0.012 0.000 -6.818 -0.000 -0.001 -0.000 -6.727 0.000 0.001 -0.001 -0.000 -6.809 -0.012 0.001 0.000 -6.737 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.846 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 -6.751 0.000 -0.001 -0.012 0.000 -6.846 0.000 -0.001 0.000 -6.638 -0.000 0.001 -0.012 0.000 -6.736 -0.000 -0.001 -0.000 -6.628 0.000 0.001 -0.001 -0.000 -6.727 -0.012 0.001 0.000 -6.639 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.751 0.000 -0.012 0.001 -6.846 0.000 -0.001 -0.012 0.000 -6.925 0.000 -0.001 0.000 -6.736 -0.000 0.001 -0.012 0.000 -6.818 -0.000 -0.001 -0.000 -6.727 0.000 0.001 -0.001 -0.000 -6.809 -0.012 0.001 0.000 -6.737 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.846 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 3.220 0.005 -0.004 -0.249 0.004 -2.178 -0.004 0.003 0.056 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.057 -0.002 0.011 -0.246 -0.004 -2.281 0.001 -0.007 0.063 -0.001 0.000 -0.282 0.001 0.000 0.017 -0.004 -0.002 4.456 -0.003 0.004 0.003 0.001 -2.871 0.002 -0.003 0.827 -0.134 -0.000 -0.350 0.001 -0.000 -0.249 0.011 -0.003 4.038 0.007 0.065 -0.007 0.002 -2.268 -0.005 0.000 -0.001 -0.000 0.000 -0.282 0.000 0.004 -0.246 0.004 0.007 3.221 -0.003 0.055 -0.003 -0.005 -2.180 -0.001 0.001 -0.052 -0.000 0.000 0.003 -2.178 -0.004 0.003 0.065 -0.003 2.773 0.002 -0.002 0.075 0.002 0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.281 0.001 -0.007 0.055 0.002 2.330 -0.001 0.005 0.076 0.000 -0.000 0.268 -0.001 -0.000 -0.018 0.003 0.001 -2.871 0.002 -0.003 -0.002 -0.001 3.065 -0.001 0.002 -0.713 0.091 0.000 0.402 -0.001 -0.000 0.056 -0.007 0.002 -2.268 -0.005 0.075 0.005 -0.001 2.321 0.003 0.000 0.000 0.000 -0.000 0.268 -0.000 -0.003 0.063 -0.003 -0.005 -2.180 0.002 0.076 0.002 0.003 2.774 -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 2.344 -0.479 -0.000 0.199 0.000 0.000 -0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.091 0.000 0.000 -0.479 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 -0.000 -0.000 -0.001 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) -37.67967 E6 (eV) : -19.9080 E8 (eV) : -17.7716 % E8 : 47.17 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 385645.10071384868.68542************ -199.08257 352.72894 165.20433 Hartree395772.83997395174.15937************ -76.61486 232.14187 188.95461 E(xc) -2991.56286 -2992.30926 -3010.86722 -0.51282 0.47202 -0.17058 Local ************************799358.85693 248.26455 -577.24946 -364.59140 n-local 312.29066 310.92514 249.99239 -0.29332 0.51788 -0.82332 augment 3336.13986 3337.36893 3448.73494 1.36937 -0.91392 0.67467 Kinetic 9858.00571 9864.41426 10168.64749 27.71209 -8.20963 11.90804 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64982 -39.58460 -26.57240 -0.00035 -0.01889 -0.03431 ------------------------------------------------------------------------------------- Total -63.57811 -63.84253 9.43650 0.84209 -0.53119 1.12205 in kB -32.93708 -33.07407 4.88864 0.43625 -0.27519 0.58129 external pressure = -20.37 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 11.086899990 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 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.333E+00 -.181E+00 0.287E+04 0.338E+00 0.183E+00 -.287E+04 -.132E-01 0.532E-02 -.117E+01 0.492E-03 0.254E-03 -.770E-02 -.957E-01 -.467E-01 0.287E+04 0.923E-01 0.574E-01 -.287E+04 0.942E-03 -.143E-01 -.116E+01 0.722E-03 -.268E-03 -.795E-02 -.516E+00 -.581E+00 0.287E+04 0.509E+00 0.581E+00 -.287E+04 0.121E-01 0.841E-02 -.117E+01 0.439E-03 -.822E-04 -.800E-02 -.163E+00 -.498E+00 0.287E+04 0.163E+00 0.503E+00 -.287E+04 -.140E-02 -.101E-02 -.122E+01 -.196E-03 0.691E-04 -.811E-02 -.252E+00 0.349E-01 0.287E+04 0.249E+00 -.548E-01 -.287E+04 -.906E-02 0.151E-01 -.118E+01 -.303E-04 0.394E-03 -.787E-02 -.628E+00 -.784E-01 0.287E+04 0.571E+00 0.550E-01 -.287E+04 0.324E-01 0.154E-01 -.122E+01 -.274E-03 0.147E-03 -.773E-02 -.776E+00 -.223E-01 0.287E+04 0.771E+00 0.233E-01 -.287E+04 0.174E-02 -.282E-02 -.122E+01 0.221E-03 -.233E-04 -.786E-02 0.162E+00 -.882E-01 0.287E+04 -.180E+00 0.104E+00 -.287E+04 0.615E-02 -.172E-01 -.119E+01 -.744E-04 0.262E-03 -.815E-02 0.107E+00 0.121E+00 0.287E+04 -.108E+00 -.738E-01 -.287E+04 -.147E-02 -.215E-01 -.122E+01 -.598E-03 0.129E-04 -.766E-02 0.403E+00 0.144E+00 0.287E+04 -.391E+00 -.118E+00 -.287E+04 -.175E-01 -.897E-02 -.120E+01 -.466E-03 0.235E-03 -.773E-02 0.153E+00 0.361E+00 0.287E+04 -.154E+00 -.355E+00 -.287E+04 0.642E-03 -.248E-03 -.124E+01 0.703E-04 -.320E-03 -.754E-02 0.443E+00 -.288E+00 0.287E+04 -.461E+00 0.302E+00 -.287E+04 0.196E-01 0.163E-02 -.120E+01 -.466E-03 0.735E-06 -.809E-02 -.810E-01 0.463E+00 0.287E+04 0.120E+00 -.480E+00 -.287E+04 -.191E-01 0.934E-02 -.121E+01 -.361E-04 -.343E-03 -.765E-02 0.210E+00 0.112E+00 0.287E+04 -.209E+00 -.128E+00 -.287E+04 0.105E-01 0.150E-01 -.119E+01 0.959E-04 -.251E-03 -.802E-02 0.539E+00 0.450E+00 0.287E+04 -.514E+00 -.444E+00 -.287E+04 -.158E-01 -.121E-01 -.120E+01 0.385E-03 -.347E-03 -.797E-02 0.817E+00 0.168E+00 0.287E+04 -.816E+00 -.164E+00 -.287E+04 -.361E-02 -.246E-02 -.113E+01 -.287E-03 0.260E-03 -.821E-02 0.589E+00 0.221E+00 0.105E+04 -.593E+00 -.238E+00 -.105E+04 -.218E-02 -.124E-01 -.223E+00 -.213E-05 0.295E-03 -.253E-01 -.203E+01 -.695E+00 0.105E+04 0.205E+01 0.700E+00 -.105E+04 -.474E-02 0.268E-02 -.209E+00 0.259E-03 0.341E-03 -.253E-01 -.182E+01 -.132E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.824E-02 -.175E-01 -.155E+00 0.964E-03 -.907E-04 -.253E-01 0.191E+01 0.761E+00 0.105E+04 -.190E+01 -.773E+00 -.105E+04 0.489E-01 -.386E-01 -.629E-01 -.522E-03 0.552E-03 -.253E-01 0.616E+00 0.187E+01 0.105E+04 -.647E+00 -.185E+01 -.105E+04 0.993E-02 -.251E-01 -.218E+00 0.880E-03 -.662E-03 -.253E-01 0.328E+01 0.131E+01 0.105E+04 -.329E+01 -.129E+01 -.105E+04 -.184E-01 0.277E-01 -.852E-01 0.708E-04 0.618E-04 -.253E-01 -.197E+00 -.499E+00 0.105E+04 0.212E+00 0.531E+00 -.105E+04 0.647E-02 -.318E-01 -.219E+00 0.136E-03 -.509E-04 -.253E-01 -.217E+01 -.643E+00 0.105E+04 0.224E+01 0.688E+00 -.105E+04 0.299E-01 0.635E-03 -.191E+00 -.469E-03 0.312E-03 -.253E-01 -.260E+01 -.114E+01 0.106E+04 0.259E+01 0.117E+01 -.106E+04 0.195E-01 -.113E-01 -.232E+00 0.443E-03 -.225E-03 -.254E-01 -.830E+00 -.299E+01 0.105E+04 0.835E+00 0.297E+01 -.105E+04 0.108E-01 0.128E-01 -.241E+00 -.510E-04 -.398E-05 -.254E-01 0.264E+01 -.236E+00 0.106E+04 -.266E+01 0.227E+00 -.106E+04 -.379E-01 -.280E-01 -.100E+00 -.180E-03 0.673E-05 -.254E-01 0.192E+01 0.418E+00 0.105E+04 -.193E+01 -.466E+00 -.105E+04 0.401E-02 -.397E-01 -.211E+00 -.911E-03 0.329E-03 -.254E-01 -.297E+01 0.209E+01 0.105E+04 0.297E+01 -.208E+01 -.105E+04 0.307E-01 -.447E-01 -.246E+00 -.474E-04 -.373E-03 -.253E-01 -.440E+00 0.136E+01 0.105E+04 0.435E+00 -.135E+01 -.105E+04 0.233E-01 -.752E-02 -.220E+00 -.238E-03 -.248E-03 -.252E-01 0.159E+01 0.213E+01 0.106E+04 -.165E+01 -.210E+01 -.106E+04 -.131E-01 -.464E-02 -.217E+00 0.445E-03 -.601E-03 -.253E-01 -.147E+00 -.133E+01 0.105E+04 0.160E+00 0.135E+01 -.105E+04 -.132E-01 0.181E-02 -.231E+00 -.777E-03 0.351E-03 -.253E-01 0.218E+01 0.117E+02 -.759E+03 -.240E+01 -.116E+02 0.759E+03 0.226E+00 -.119E+00 0.118E+00 0.494E-04 -.301E-03 -.251E-01 0.111E+02 -.112E+02 -.773E+03 -.111E+02 0.110E+02 0.772E+03 0.203E-02 0.185E+00 0.187E+00 -.741E-03 0.278E-03 -.251E-01 0.148E+02 0.749E+01 -.786E+03 -.145E+02 -.733E+01 0.786E+03 -.269E+00 -.164E+00 0.572E-01 -.344E-03 0.393E-03 -.251E-01 0.545E+01 -.447E+01 -.780E+03 -.543E+01 0.446E+01 0.779E+03 -.256E-01 -.225E-02 0.444E+00 -.313E-04 0.545E-03 -.252E-01 -.186E+01 0.133E+02 -.776E+03 0.190E+01 -.133E+02 0.776E+03 -.464E-01 -.292E-01 0.534E+00 0.220E-03 -.602E-03 -.254E-01 -.628E+00 -.579E-01 -.789E+03 0.642E+00 0.566E-01 0.788E+03 -.789E-02 0.916E-02 0.465E+00 0.626E-03 -.256E-03 -.253E-01 0.409E+01 0.104E+02 -.777E+03 -.409E+01 -.104E+02 0.777E+03 -.327E-02 -.321E-02 0.442E+00 0.553E-03 -.224E-03 -.250E-01 0.468E+01 -.433E+01 -.782E+03 -.463E+01 0.432E+01 0.781E+03 -.445E-01 0.106E-01 0.532E+00 -.608E-03 0.184E-05 -.255E-01 -.106E+02 -.690E+01 -.779E+03 0.106E+02 0.690E+01 0.779E+03 0.105E-01 -.622E-02 0.451E+00 0.652E-03 0.257E-03 -.251E-01 -.123E+02 0.813E+01 -.757E+03 0.123E+02 -.819E+01 0.757E+03 0.406E-02 0.632E-01 0.545E+00 0.240E-03 -.410E-03 -.255E-01 -.592E+01 -.115E+02 -.751E+03 0.589E+01 0.115E+02 0.751E+03 0.186E-01 -.879E-02 0.417E+00 0.125E-03 -.858E-04 -.252E-01 -.370E+01 0.355E+01 -.778E+03 0.374E+01 -.358E+01 0.778E+03 -.352E-01 0.297E-01 0.536E+00 0.464E-04 0.215E-03 -.255E-01 -.514E+01 -.805E+01 -.784E+03 0.514E+01 0.803E+01 0.784E+03 -.108E-01 0.246E-01 0.456E+00 0.657E-03 -.188E-03 -.251E-01 0.166E+01 0.112E+01 -.783E+03 -.169E+01 -.108E+01 0.783E+03 0.343E-01 -.350E-01 0.526E+00 -.303E-03 0.321E-03 -.255E-01 0.104E+01 -.125E+02 -.774E+03 -.111E+01 0.126E+02 0.774E+03 0.619E-01 -.121E-01 0.550E+00 -.679E-03 0.192E-03 -.254E-01 -.398E+01 0.394E+01 -.792E+03 0.397E+01 -.394E+01 0.792E+03 0.144E-01 0.103E-01 0.380E+00 -.470E-03 -.152E-03 -.257E-01 -.380E+02 0.203E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.597E-01 0.716E+00 0.782E-04 -.178E-03 -.824E-02 0.449E+01 0.772E+02 -.256E+04 -.430E+01 -.776E+02 0.256E+04 -.208E+00 0.363E+00 0.969E+00 0.106E-03 -.489E-03 -.784E-02 0.584E+02 0.189E+02 -.244E+04 -.585E+02 -.190E+02 0.244E+04 0.118E+00 0.104E+00 0.197E+01 -.382E-03 0.902E-04 -.720E-02 -.312E+02 0.519E+02 -.260E+04 0.312E+02 -.519E+02 0.260E+04 -.145E-02 0.213E-01 0.694E+00 -.240E-03 -.410E-03 -.795E-02 0.105E+02 -.808E+02 -.253E+04 -.103E+02 0.812E+02 0.253E+04 -.195E+00 -.414E+00 0.803E+00 -.396E-03 0.734E-04 -.791E-02 0.484E+01 -.211E+02 -.263E+04 -.485E+01 0.211E+02 0.263E+04 0.171E-01 0.159E-01 0.925E+00 -.654E-03 -.191E-03 -.788E-02 0.420E+02 -.468E+02 -.259E+04 -.421E+02 0.470E+02 0.259E+04 0.146E+00 -.253E+00 0.728E+00 -.554E-03 0.182E-03 -.799E-02 0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.805E-02 0.235E-01 0.939E+00 -.133E-03 -.343E-03 -.795E-02 0.318E+02 0.402E+02 -.260E+04 -.320E+02 -.405E+02 0.260E+04 0.209E+00 0.384E+00 0.120E+01 0.311E-03 0.126E-03 -.768E-02 0.352E+02 0.668E+01 -.260E+04 -.356E+02 -.666E+01 0.259E+04 0.396E+00 -.207E-01 0.105E+01 0.497E-04 0.645E-03 -.790E-02 -.616E+01 0.163E+02 -.263E+04 0.615E+01 -.163E+02 0.263E+04 0.152E-02 -.614E-02 0.973E+00 -.173E-03 0.133E-03 -.785E-02 -.518E+02 0.984E+01 -.258E+04 0.519E+02 -.983E+01 0.258E+04 -.605E-01 -.595E-02 0.827E+00 0.274E-03 0.340E-03 -.787E-02 -.546E+01 0.257E+01 -.263E+04 0.546E+01 -.264E+01 0.263E+04 -.346E-02 0.699E-01 0.982E+00 0.664E-03 -.150E-03 -.773E-02 -.431E+02 -.549E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.634E-02 0.219E-01 0.575E+00 0.520E-03 0.436E-04 -.773E-02 -.814E+00 -.311E+02 -.262E+04 0.840E+00 0.310E+02 0.262E+04 -.241E-01 0.283E-01 0.950E+00 0.123E-03 -.858E-04 -.759E-02 -.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.378E-01 -.192E-02 0.976E+00 0.435E-03 0.217E-03 -.799E-02 -.436E+02 0.922E+02 -.268E+03 0.473E+02 -.996E+02 0.266E+03 -.358E+01 0.720E+01 0.178E+01 0.362E-04 -.124E-03 0.560E-03 -.448E+02 -.652E+02 -.243E+03 0.488E+02 0.714E+02 0.238E+03 -.359E+01 -.569E+01 0.485E+01 0.387E-04 0.538E-04 0.523E-03 -.362E+02 0.682E+00 -.315E+03 0.430E+02 -.237E+00 0.317E+03 -.697E+01 -.415E+00 -.200E+01 0.145E-04 -.189E-04 0.609E-03 0.565E+02 -.764E+02 -.326E+03 -.604E+02 0.835E+02 0.328E+03 0.388E+01 -.707E+01 -.168E+01 -.134E-03 0.112E-03 0.638E-03 0.875E+01 0.315E+02 -.166E+04 -.374E+02 -.252E+02 0.169E+04 0.279E+02 -.661E+01 -.265E+02 0.207E-04 -.163E-03 0.318E-02 0.139E+03 0.638E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.590E+01 -.532E-03 -.158E-03 0.402E-02 -.325E+03 0.364E+02 -.145E+04 0.374E+03 -.403E+02 0.145E+04 -.487E+02 0.437E+01 0.499E+01 0.655E-03 -.196E-03 0.357E-02 0.132E+03 -.229E+03 -.143E+04 -.153E+03 0.265E+03 0.145E+04 0.214E+02 -.368E+02 -.222E+02 -.424E-03 0.445E-03 0.393E-02 0.993E+02 0.141E+03 -.146E+04 -.105E+03 -.151E+03 0.146E+04 0.524E+01 0.988E+01 -.141E+01 -.204E-04 -.201E-03 0.367E-02 ----------------------------------------------------------------------------------------------- -.120E+02 -.224E+01 0.375E+02 -.128E-12 0.000E+00 0.341E-11 0.120E+02 0.224E+01 -.365E+02 -.326E-03 -.268E-03 -.104E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08747 6.40123 29.05136 -0.007969 0.007656 -0.219530 9.70156 8.80170 29.05139 -0.001701 -0.003926 -0.221604 8.31567 6.40121 29.05144 0.005134 0.007377 -0.217269 6.92987 8.80160 29.05151 -0.002428 0.004307 -0.252850 12.47314 4.00084 29.05096 -0.012485 -0.004400 -0.212749 11.08721 1.60032 29.05126 -0.025507 -0.007900 -0.255070 9.70154 4.00094 29.05143 -0.002814 -0.001964 -0.250845 2.77218 1.60036 29.05103 -0.011585 -0.001096 -0.215292 15.24505 8.80179 29.05138 -0.003174 0.025949 -0.246747 13.85918 6.40144 29.05108 -0.005563 0.018266 -0.214049 12.47328 8.80164 29.05136 0.000054 0.005216 -0.248746 5.54401 6.40136 29.05126 0.001149 0.015493 -0.212069 8.31584 1.60040 29.05135 0.019493 -0.008291 -0.253203 6.92997 4.00085 29.05124 0.011839 -0.001284 -0.212862 5.54413 1.60042 29.05108 0.010145 -0.007159 -0.213644 4.15819 4.00090 29.05098 -0.003074 0.002492 -0.236328 12.47310 7.20128 2.26469 -0.006570 -0.029086 0.188269 11.08734 4.80116 2.26470 0.016807 0.008637 0.180597 9.70147 7.20133 2.26480 0.002776 -0.010228 0.240324 2.77248 4.80071 2.26499 0.052675 -0.049767 0.320130 5.54382 0.00019 2.26465 -0.020333 -0.007580 0.182686 4.15792 2.40100 2.26489 -0.023865 0.052030 0.298324 2.77225 0.00016 2.26468 0.021687 0.000682 0.169565 1.38656 2.40074 2.26475 0.097253 0.046405 0.252467 8.31566 4.80120 2.26478 0.008051 0.015701 0.169518 6.92991 7.20130 2.26472 0.016477 -0.003580 0.175625 5.54349 4.80077 2.26511 -0.060478 -0.037513 0.273040 4.15803 7.20100 2.26491 -0.002334 -0.086704 0.213091 9.70149 2.40029 2.26466 0.024603 -0.032785 0.177120 8.31582 0.00033 2.26474 0.018515 0.012150 0.178891 6.92953 2.40070 2.26485 -0.071069 0.024836 0.206395 0.00021 0.00028 2.26480 -0.001473 0.016400 0.164463 5.53415 3.19825 4.53416 0.002799 0.004726 0.020679 4.16016 5.58839 4.54002 0.002029 -0.002182 0.029094 2.78528 3.20203 4.54792 0.001481 0.001917 0.024209 12.47387 5.59695 4.52177 0.003935 -0.004826 0.042301 6.93594 0.79640 4.51540 -0.001503 0.006752 0.044641 11.09167 7.99612 4.51973 0.006677 0.007322 0.034529 4.15943 0.79109 4.51922 0.001380 0.011131 0.044782 13.86431 7.99718 4.51462 0.001837 -0.000189 0.044896 9.70309 5.59350 4.52324 0.001561 -0.009857 0.032599 8.32234 3.18931 4.50938 -0.006801 -0.000101 0.047185 6.93434 5.60027 4.51597 -0.006514 -0.010739 0.044676 11.09237 3.19323 4.51507 -0.001195 -0.002082 0.047023 8.31634 7.99592 4.52119 -0.008651 0.007010 0.035040 1.38623 0.79740 4.51463 -0.001024 0.004952 0.041341 5.54246 8.00005 4.51247 -0.003505 -0.001670 0.046797 9.70404 0.79459 4.52613 0.001746 0.005722 0.035169 6.95810 3.98615 6.78247 -0.010545 0.013215 0.026326 5.55721 1.56488 6.81286 -0.008843 0.020145 -0.002024 4.16023 3.98147 6.88474 0.012842 -0.006542 -0.156714 8.32349 1.58480 6.83346 0.000763 0.006274 -0.014624 5.55974 6.40899 6.81131 -0.005435 -0.028440 0.006543 15.24878 8.79103 6.82686 0.003905 0.008290 -0.026319 13.85158 6.40503 6.81972 0.008695 -0.015605 -0.013857 12.47928 8.78771 6.82400 -0.003973 -0.000502 -0.027666 2.76650 1.56607 6.81534 0.010982 0.018996 -0.005775 12.45489 3.99088 6.81963 0.020485 -0.002096 -0.014683 11.08981 1.58747 6.82623 -0.008115 -0.004689 -0.020052 9.70910 3.98798 6.82860 -0.010330 0.003505 -0.021979 9.70580 8.78240 6.82516 -0.004925 0.001208 -0.026005 8.32394 6.39113 6.83702 -0.008230 -0.009884 -0.001756 6.93329 8.78826 6.82342 0.002265 -0.002658 -0.028700 11.08746 6.39088 6.82773 -0.001489 -0.001298 -0.026360 7.21454 3.38371 9.61512 0.174855 -0.185666 -0.048737 7.21054 4.88767 9.25510 0.394640 0.543433 -0.698823 5.18085 4.13842 9.39330 -0.192838 0.030825 -0.096100 3.78429 4.90185 9.32100 0.008237 -0.037827 0.042025 6.77767 4.23352 9.83455 -0.784778 -0.284124 -1.832138 4.22008 4.04909 9.11665 -0.187559 0.011421 0.076289 8.47889 4.46470 11.72761 0.242856 0.550296 0.145697 6.43161 5.72144 12.52817 0.607542 -0.107957 -0.877311 7.03667 4.54656 11.88847 -0.299493 -0.508541 3.320137 ----------------------------------------------------------------------------------- total drift: 0.000417 0.000265 0.008584 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8272784833 eV energy without entropy= -454.8299231283 energy(sigma->0) = -454.82816003 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.204 7.798 6 0.377 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 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 0.217 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.276 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 7.841 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 0.278 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 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.366 0.273 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 7.838 41 0.365 0.271 7.199 7.835 42 0.366 0.273 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.223 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 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 0.375 0.214 7.202 7.791 60 0.376 0.216 7.201 7.793 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.148 0.616 0.352 2.116 66 1.157 0.646 0.358 2.161 67 1.138 0.711 0.335 2.184 68 1.165 0.620 0.348 2.133 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.621 0.000 0.776 73 0.527 0.688 0.112 1.327 -------------------------------------------------- tot 29.47 21.54 462.37 513.38 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): 6396.628 User time (sec): 5449.118 System time (sec): 947.510 Elapsed time (sec): 6403.099 Maximum memory used (kb): 217708. Average memory used (kb): N/A Minor page faults: 200425 Major page faults: 0 Voluntary context switches: 3494