vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 22:15:36 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 2.78 18 2.78 19 2.78 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 2.78 23 2.78 19 2.78 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 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 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 18 2.78 24 2.78 20 2.78 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 2.78 32 2.78 24 2.78 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 2.78 25 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 10 2.77 11 2.77 12 2.77 32 2.78 30 2.78 28 2.78 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 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.78 17 2.78 30 2.78 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 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78 31 2.78 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 2.78 31 2.78 27 2.78 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 2.78 21 2.78 22 2.78 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 2.78 27 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 7 2.78 5 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 23 2.77 21 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 5 2.78 10 2.78 35 2.78 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 2.78 11 2.78 15 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 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 2 2.78 4 2.78 8 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 7 2.78 14 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 4 2.78 12 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 32 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 24 2.77 18 2.77 31 2.77 25 2.77 13 2.78 6 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 14 2.78 15 2.78 13 2.78 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77 24 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 31 2.78 49 2.78 43 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 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.80 51 2.84 35 0.085 0.334 0.156- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78 24 2.79 58 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 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 2.75 31 2.76 21 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 2.76 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 22 2.77 45 2.77 38 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 2.75 17 2.76 30 2.76 47 2.76 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 2.76 43 2.77 19 2.77 36 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 2.75 25 2.76 48 2.76 37 2.77 44 2.77 49 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 34 2.77 47 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 2.75 29 2.76 18 2.76 46 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 2.76 43 2.77 23 2.77 39 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 2.76 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- 32 2.76 42 2.76 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.81 49 0.420 0.415 0.234- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 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 55 2.79 43 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 53 2.79 34 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 0.474 0.352 0.331- 69 0.98 66 1.56 67 2.18 66 0.395 0.509 0.318- 69 0.97 65 1.56 67 2.17 49 2.64 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.509 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 66 0.97 65 0.98 70 0.170 0.421 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.279 0.600 0.432- 73 0.400 0.470 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666759660 0.666729680 0.999877520 0.416751170 0.916737720 0.999878970 0.416757730 0.666724380 0.999885110 0.166765160 0.916721720 0.999881450 0.916729710 0.416720070 0.999849740 0.916726170 0.166688520 0.999862470 0.666744330 0.416741780 0.999875630 0.166751570 0.166700820 0.999852720 0.916740540 0.916774750 0.999874230 0.916736990 0.666776070 0.999860610 0.666756150 0.916732790 0.999871100 0.166750830 0.666759530 0.999875260 0.666803050 0.166707700 0.999868760 0.416790100 0.416726050 0.999872050 0.416799560 0.166712290 0.999858480 0.166766290 0.416736680 0.999846270 0.750077390 0.750025010 0.078035830 0.750069580 0.500101100 0.078034390 0.500088070 0.750046780 0.078055750 0.000208550 0.499973600 0.078082020 0.500061550 0.000052800 0.078030870 0.249993580 0.250172390 0.078068660 0.250111240 0.000049020 0.078030670 0.000149370 0.250117070 0.078049000 0.500065760 0.500114030 0.078040670 0.250126830 0.750042070 0.078038550 0.250010420 0.499991020 0.078084940 0.000148290 0.749924600 0.078059740 0.750137370 0.249975430 0.078030630 0.750112890 0.000089510 0.078037700 0.499982980 0.250099360 0.078051190 0.000029800 0.000078440 0.078039620 0.332670330 0.333142230 0.156023410 0.084297460 0.582014690 0.156233420 0.084534690 0.333518590 0.156466960 0.833717010 0.582947010 0.155599830 0.584187460 0.082976430 0.155391280 0.584093270 0.832829690 0.155537840 0.334027040 0.082442330 0.155510730 0.834129960 0.832920590 0.155371920 0.583964210 0.582592030 0.155662180 0.584616290 0.332197160 0.155196390 0.333877750 0.583266510 0.155423120 0.834264520 0.332600950 0.155376160 0.333772780 0.832804360 0.155593020 0.083560570 0.083077620 0.155361020 0.083374850 0.833212150 0.155306800 0.833951730 0.082784480 0.155764750 0.420079140 0.415211050 0.233529140 0.419830300 0.162997270 0.234473980 0.168044040 0.414653440 0.236868760 0.668307530 0.165072020 0.235185050 0.167822420 0.667464510 0.234452020 0.917672900 0.915598630 0.234961790 0.915923840 0.667067100 0.234718370 0.668048290 0.915244160 0.234856970 0.168054190 0.163128250 0.234543560 0.915662490 0.415666240 0.234696810 0.917668880 0.165344320 0.234932530 0.668127520 0.415362870 0.235016160 0.418161400 0.914699450 0.234897630 0.418044980 0.665648340 0.235316050 0.167783280 0.915307790 0.234842670 0.667322780 0.665625900 0.234987290 0.474119730 0.351673390 0.331335360 0.395260640 0.509166650 0.318418370 0.251277340 0.430601610 0.323369600 0.086065620 0.509355700 0.320889630 0.389514420 0.440869620 0.337702480 0.170216220 0.420971110 0.313807230 0.531663030 0.466362380 0.403552540 0.279422510 0.599762910 0.431867140 0.399528130 0.469595130 0.410080800 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 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66675966 0.66672968 0.99987752 0.41675117 0.91673772 0.99987897 0.41675773 0.66672438 0.99988511 0.16676516 0.91672172 0.99988145 0.91672971 0.41672007 0.99984974 0.91672617 0.16668852 0.99986247 0.66674433 0.41674178 0.99987563 0.16675157 0.16670082 0.99985272 0.91674054 0.91677475 0.99987423 0.91673699 0.66677607 0.99986061 0.66675615 0.91673279 0.99987110 0.16675083 0.66675953 0.99987526 0.66680305 0.16670770 0.99986876 0.41679010 0.41672605 0.99987205 0.41679956 0.16671229 0.99985848 0.16676629 0.41673668 0.99984627 0.75007739 0.75002501 0.07803583 0.75006958 0.50010110 0.07803439 0.50008807 0.75004678 0.07805575 0.00020855 0.49997360 0.07808202 0.50006155 0.00005280 0.07803087 0.24999358 0.25017239 0.07806866 0.25011124 0.00004902 0.07803067 0.00014937 0.25011707 0.07804900 0.50006576 0.50011403 0.07804067 0.25012683 0.75004207 0.07803855 0.25001042 0.49999102 0.07808494 0.00014829 0.74992460 0.07805974 0.75013737 0.24997543 0.07803063 0.75011289 0.00008951 0.07803770 0.49998298 0.25009936 0.07805119 0.00002980 0.00007844 0.07803962 0.33267033 0.33314223 0.15602341 0.08429746 0.58201469 0.15623342 0.08453469 0.33351859 0.15646696 0.83371701 0.58294701 0.15559983 0.58418746 0.08297643 0.15539128 0.58409327 0.83282969 0.15553784 0.33402704 0.08244233 0.15551073 0.83412996 0.83292059 0.15537192 0.58396421 0.58259203 0.15566218 0.58461629 0.33219716 0.15519639 0.33387775 0.58326651 0.15542312 0.83426452 0.33260095 0.15537616 0.33377278 0.83280436 0.15559302 0.08356057 0.08307762 0.15536102 0.08337485 0.83321215 0.15530680 0.83395173 0.08278448 0.15576475 0.42007914 0.41521105 0.23352914 0.41983030 0.16299727 0.23447398 0.16804404 0.41465344 0.23686876 0.66830753 0.16507202 0.23518505 0.16782242 0.66746451 0.23445202 0.91767290 0.91559863 0.23496179 0.91592384 0.66706710 0.23471837 0.66804829 0.91524416 0.23485697 0.16805419 0.16312825 0.23454356 0.91566249 0.41566624 0.23469681 0.91766888 0.16534432 0.23493253 0.66812752 0.41536287 0.23501616 0.41816140 0.91469945 0.23489763 0.41804498 0.66564834 0.23531605 0.16778328 0.91530779 0.23484267 0.66732278 0.66562590 0.23498729 0.47411973 0.35167339 0.33133536 0.39526064 0.50916665 0.31841837 0.25127734 0.43060161 0.32336960 0.08606562 0.50935570 0.32088963 0.38951442 0.44086962 0.33770248 0.17021622 0.42097111 0.31380723 0.53166303 0.46636238 0.40355254 0.27942251 0.59976291 0.43186714 0.39952813 0.46959513 0.41008080 position of ions in cartesian coordinates (Angst): 11.08828031 6.40162972 29.04885168 9.70236825 8.80209117 29.04889381 8.31650453 6.40157883 29.04907219 6.93070966 8.80193755 29.04896586 12.47375748 4.00115319 29.04804460 11.08768084 1.60046600 29.04841444 9.70231492 4.00136164 29.04879677 2.77285564 1.60058410 29.04813118 15.24590566 8.80244672 29.04875610 13.86001112 6.40207513 29.04836040 12.47412113 8.80204384 29.04866516 5.54489789 6.40191632 29.04878602 8.31691453 1.60065016 29.04859718 6.93101017 4.00121060 29.04869276 5.54517628 1.60069423 29.04829852 4.15908012 4.00131267 29.04794379 12.47375914 7.20139291 2.26712893 11.08823186 4.80173924 2.26708709 9.70227323 7.20160194 2.26770765 2.77389082 4.80051504 2.26847086 5.54442509 0.00050696 2.26698483 4.15847195 2.40203947 2.26808272 2.77323004 0.00047067 2.26697902 1.38816752 2.40150831 2.26751155 8.31653618 4.80186338 2.26726954 6.93095185 7.20155672 2.26720795 5.54351574 4.80068230 2.26855569 4.15881359 7.20042882 2.26782357 9.70242429 2.40014835 2.26697786 8.31692279 0.00085943 2.26718326 6.92967459 2.40133827 2.26757517 0.00076522 0.00075314 2.26723904 5.53503997 3.19867746 4.53285608 4.16096684 5.58823560 4.53895738 2.78607128 3.20229110 4.54574228 12.47487471 5.59718731 4.52055006 6.93680363 0.79670127 4.51449118 11.09253341 7.99644512 4.51874910 4.16033932 0.79157309 4.51796149 13.86516908 7.99731790 4.51392873 9.70392258 5.59377896 4.52236148 8.32310068 3.18960334 4.50882916 6.93497795 5.60025500 4.51541621 11.09316403 3.19348034 4.51405191 8.31711475 7.99620191 4.52035221 1.38696431 0.79767285 4.51361205 5.54323851 8.00011732 4.51203683 9.70485105 0.79485825 4.52534138 6.95907710 3.98666428 6.78458433 5.55818376 1.56502433 6.81203421 4.16169807 3.98131036 6.88160834 8.32452724 1.58494511 6.83269250 5.56068652 6.40868522 6.81139622 15.24972288 8.79115416 6.82620626 13.85260912 6.40486947 6.81913432 12.48019481 8.78775070 6.82316099 2.76749329 1.56628193 6.81405567 12.45608347 3.99103480 6.81850795 11.09068107 1.58755961 6.82535619 9.71000629 3.98812198 6.82778584 9.70670428 8.78252065 6.82434226 8.32481117 6.39124719 6.83649837 6.93415940 8.78836165 6.82274554 11.08840481 6.39103173 6.82694710 7.20600188 3.37660508 9.62609073 7.20475505 4.88878245 9.25082104 5.17290523 4.13443731 9.39466621 3.77778877 4.89059762 9.32261710 6.76244611 4.23302599 9.81107091 4.22080250 4.04196971 9.11685631 8.47975137 4.47779567 11.72417386 6.42268512 5.75864580 12.54678123 7.03270554 4.50883503 11.91383554 -------------------------------------------------------------------------------------------------------- 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 4768 (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) : 0.4218804E+04 (-0.2538443E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14398.563291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627454 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400463.89927339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10343112 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00115773 eigenvalues EBANDS = 2459.83392966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.80388415 eV energy without entropy = 4218.80272642 energy(sigma->0) = 4218.80349824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323527E+04 (-0.3928559E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14398.563291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627454 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400463.89927339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10343112 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00344129 eigenvalues EBANDS = -1863.68889941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.72354393 eV energy without entropy = -104.72010264 energy(sigma->0) = -104.72239683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3215086E+03 (-0.3009211E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14398.563291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627454 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400463.89927339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10343112 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01304595 eigenvalues EBANDS = -2185.21398616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.23214345 eV energy without entropy = -426.24518939 energy(sigma->0) = -426.23649209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8567278E+01 (-0.8441100E+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 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14398.563291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627454 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400463.89927339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10343112 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01598168 eigenvalues EBANDS = -2193.78420023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79942178 eV energy without entropy = -434.81540346 energy(sigma->0) = -434.80474901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2837343E+00 (-0.2830811E+00) number of electron 674.0000014 magnetization 69.8855529 augmentation part 188.3567032 magnetization 53.5897601 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14398.563291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99685E+01 rms(broyden)= 0.99681E+01 rms(prec ) = 0.10043E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65627454 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400463.89927339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10343112 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01589273 eigenvalues EBANDS = -2194.06784559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08315610 eV energy without entropy = -435.09904883 energy(sigma->0) = -435.08845367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4461943E+02 (-0.1063369E+02) number of electron 674.0000015 magnetization 67.4991824 augmentation part 199.9184945 magnetization 50.7512371 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.962794 electrons x Angstroem Tr[quadrupol] -14383.365431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027118 eV added-field ion interaction 5.969030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76065E+01 rms(broyden)= 0.76056E+01 rms(prec ) = 0.82555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7943 0.7943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59409309 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399604.51438339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.30452786 PAW double counting = 52071.76769035 -50363.99698332 entropy T*S EENTRO = 0.00631533 eigenvalues EBANDS = -2929.88142623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.46372551 eV energy without entropy = -390.47004084 energy(sigma->0) = -390.46583062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.4495644E+03 (-0.4580820E+02) number of electron 674.0000013 magnetization 66.0734634 augmentation part 180.9358764 magnetization 45.0018839 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.214865 electrons x Angstroem Tr[quadrupol] -14400.128726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.522840 eV added-field ion interaction -303.046245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15014E+02 rms(broyden)= 0.15013E+02 rms(prec ) = 0.20487E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5516 0.9564 0.1468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1049.08309668 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400560.24918644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.15629487 PAW double counting = 55437.35503902 -53757.16593870 entropy T*S EENTRO = -0.00341734 eigenvalues EBANDS = -2074.46048011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -840.02815121 eV energy without entropy = -840.02473387 energy(sigma->0) = -840.02701209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.3455888E+03 (-0.1177693E+02) number of electron 674.0000015 magnetization 62.8390123 augmentation part 195.1230381 magnetization 51.4462584 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.565901 electrons x Angstroem Tr[quadrupol] -14405.449912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071734 eV added-field ion interaction 51.756487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89521E+01 rms(broyden)= 0.89518E+01 rms(prec ) = 0.10106E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6149 1.3597 0.3408 0.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.33693473 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400325.82372038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.98276183 PAW double counting = 57257.64765504 -55601.06553673 entropy T*S EENTRO = -0.00241952 eigenvalues EBANDS = -2294.77145799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.43934221 eV energy without entropy = -494.43692269 energy(sigma->0) = -494.43853570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.8583382E+02 (-0.7261636E+01) number of electron 674.0000015 magnetization 59.9996702 augmentation part 200.7215923 magnetization 48.3986553 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.366092 electrons x Angstroem Tr[quadrupol] -14380.380890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003921 eV added-field ion interaction -15.376992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56045E+01 rms(broyden)= 0.56043E+01 rms(prec ) = 0.73154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7180 1.7988 0.5961 0.3592 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.27126940 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399596.56750079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.56987416 PAW double counting = 60455.00151776 -58833.73718362 entropy T*S EENTRO = -0.02906993 eigenvalues EBANDS = -2842.37087399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60552621 eV energy without entropy = -408.57645628 energy(sigma->0) = -408.59583623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.2062822E+02 (-0.3531936E+01) number of electron 674.0000015 magnetization 58.3155924 augmentation part 200.3814981 magnetization 43.7413485 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.076749 electrons x Angstroem Tr[quadrupol] -14402.631344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.126173 eV added-field ion interaction -74.837342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41083E+01 rms(broyden)= 0.41082E+01 rms(prec ) = 0.57416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 1.9323 0.5571 0.5571 0.3335 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.68866663 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400155.62664444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06093593 PAW double counting = 61520.55352196 -59896.97169281 entropy T*S EENTRO = -0.00374527 eigenvalues EBANDS = -2208.93478955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.97730675 eV energy without entropy = -387.97356148 energy(sigma->0) = -387.97605833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) : 0.1010441E+02 (-0.1880703E+01) number of electron 674.0000015 magnetization 56.7596270 augmentation part 200.3659268 magnetization 39.0668781 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.764286 electrons x Angstroem Tr[quadrupol] -14413.514971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017089 eV added-field ion interaction -34.382671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35754E+01 rms(broyden)= 0.35748E+01 rms(prec ) = 0.43769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 2.1377 0.5454 0.5454 0.3994 0.1220 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.25242195 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400368.26245882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.14874483 PAW double counting = 61972.43638965 -60349.96944775 entropy T*S EENTRO = -0.00194126 eigenvalues EBANDS = -2027.73304171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.87289230 eV energy without entropy = -377.87095104 energy(sigma->0) = -377.87224521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10047 total energy-change (2. order) : 0.1669733E+01 (-0.6666238E+00) number of electron 674.0000015 magnetization 55.5770817 augmentation part 200.4811393 magnetization 40.2761557 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.058924 electrons x Angstroem Tr[quadrupol] -14407.358743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.650785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26782E+01 rms(broyden)= 0.26781E+01 rms(prec ) = 0.33411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6604 2.0735 0.6130 0.6130 0.4712 0.4712 0.1217 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30286522 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400224.96504671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.28816154 PAW double counting = 62544.71234252 -60929.20878399 entropy T*S EENTRO = -0.00474822 eigenvalues EBANDS = -2196.58439059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.20315942 eV energy without entropy = -376.19841120 energy(sigma->0) = -376.20157668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.2999442E+01 (-0.3168294E+00) number of electron 674.0000015 magnetization 54.7689772 augmentation part 200.9106525 magnetization 39.2842172 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.457219 electrons x Angstroem Tr[quadrupol] -14399.590953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006116 eV added-field ion interaction 13.747918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20941E+01 rms(broyden)= 0.20941E+01 rms(prec ) = 0.26105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 2.0651 0.6868 0.6868 0.4652 0.4652 0.1217 0.2882 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.39398405 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400053.56970013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62397575 PAW double counting = 62245.73077262 -60628.40591422 entropy T*S EENTRO = -0.00362082 eigenvalues EBANDS = -2378.22965576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.20371772 eV energy without entropy = -373.20009690 energy(sigma->0) = -373.20251078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.2721082E+00 (-0.1322868E+00) number of electron 674.0000015 magnetization 53.0172076 augmentation part 201.0066233 magnetization 37.3045705 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.622111 electrons x Angstroem Tr[quadrupol] -14395.202784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011322 eV added-field ion interaction 20.562142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12788E+01 rms(broyden)= 0.12787E+01 rms(prec ) = 0.14365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6340 2.0802 0.8556 0.8556 0.4586 0.4586 0.4158 0.1217 0.2614 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.20300187 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399960.86701423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61039554 PAW double counting = 62188.86790507 -60571.25899669 entropy T*S EENTRO = -0.01306467 eigenvalues EBANDS = -2475.73027722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.93160953 eV energy without entropy = -372.91854486 energy(sigma->0) = -372.92725464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) :-0.6061206E+01 (-0.1355156E+00) number of electron 674.0000015 magnetization 50.8572367 augmentation part 201.0837392 magnetization 35.2548814 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.791971 electrons x Angstroem Tr[quadrupol] -14389.800833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018349 eV added-field ion interaction 45.079854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13626E+01 rms(broyden)= 0.13625E+01 rms(prec ) = 0.15717E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6452 1.9768 0.8802 0.8802 0.6694 0.6694 0.3974 0.3974 0.1217 0.2582 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.71368656 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399851.73341250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06404090 PAW double counting = 62264.03884549 -60647.32175520 entropy T*S EENTRO = -0.01024060 eigenvalues EBANDS = -2610.00042053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99281508 eV energy without entropy = -378.98257448 energy(sigma->0) = -378.98940154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.4687646E+01 (-0.1902465E+00) number of electron 674.0000015 magnetization 48.3657865 augmentation part 200.4994658 magnetization 32.9365249 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.752173 electrons x Angstroem Tr[quadrupol] -14391.299556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016551 eV added-field ion interaction 29.349368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94773E+00 rms(broyden)= 0.94770E+00 rms(prec ) = 0.10121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.6394 1.6394 0.9318 0.7797 0.7797 0.4518 0.3776 0.3776 0.1217 0.2617 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.98499906 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399923.51884824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24202464 PAW double counting = 62170.00507435 -60550.42473377 entropy T*S EENTRO = -0.00403628 eigenvalues EBANDS = -2527.22138150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68046094 eV energy without entropy = -383.67642467 energy(sigma->0) = -383.67911552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.5739098E+01 (-0.1755969E+00) number of electron 674.0000015 magnetization 46.4584254 augmentation part 200.2004611 magnetization 31.6955001 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.719772 electrons x Angstroem Tr[quadrupol] -14392.202117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015156 eV added-field ion interaction 23.790065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85744E+00 rms(broyden)= 0.85741E+00 rms(prec ) = 0.89678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 1.8773 1.8773 0.9178 0.6969 0.6969 0.6508 0.3786 0.3786 0.1217 0.2572 0.2519 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.42709068 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399958.71971697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.52713167 PAW double counting = 62059.02387132 -60437.60419129 entropy T*S EENTRO = -0.00467351 eigenvalues EBANDS = -2490.32551182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.41955913 eV energy without entropy = -389.41488561 energy(sigma->0) = -389.41800129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.2485176E+01 (-0.5527442E-01) number of electron 674.0000015 magnetization 44.5281790 augmentation part 200.2398378 magnetization 30.1754570 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.848164 electrons x Angstroem Tr[quadrupol] -14390.293789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021045 eV added-field ion interaction 28.033688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61934E+00 rms(broyden)= 0.61933E+00 rms(prec ) = 0.62991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 1.9401 1.9401 0.9411 0.6939 0.6939 0.7826 0.4301 0.4301 0.3995 0.1217 0.2603 0.2459 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.66482413 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399919.46222627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.75442454 PAW double counting = 62044.37159327 -60423.37483338 entropy T*S EENTRO = -0.00462672 eigenvalues EBANDS = -2534.11033138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.90473501 eV energy without entropy = -391.90010830 energy(sigma->0) = -391.90319277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.2483713E+01 (-0.5302058E-01) number of electron 674.0000015 magnetization 42.4161034 augmentation part 200.3640740 magnetization 28.8314215 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.027432 electrons x Angstroem Tr[quadrupol] -14388.538425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030882 eV added-field ion interaction 52.351661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68722E+00 rms(broyden)= 0.68721E+00 rms(prec ) = 0.74973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 2.0281 2.0281 0.9274 0.9274 0.7493 0.7493 0.5048 0.4075 0.4075 0.1217 0.2722 0.2722 0.1948 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.97296077 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399864.80420826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.01057410 PAW double counting = 62017.39122938 -60397.00337421 entropy T*S EENTRO = -0.00999239 eigenvalues EBANDS = -2613.20207835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38844816 eV energy without entropy = -394.37845577 energy(sigma->0) = -394.38511736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.2153346E+01 (-0.4906447E-01) number of electron 674.0000015 magnetization 40.4876679 augmentation part 200.4458579 magnetization 27.7068437 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.127998 electrons x Angstroem Tr[quadrupol] -14387.560923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037223 eV added-field ion interaction 67.572361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72982E+00 rms(broyden)= 0.72981E+00 rms(prec ) = 0.84341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.1170 2.1170 1.0096 1.0096 0.7383 0.7383 0.5054 0.5054 0.3633 0.3633 0.1217 0.2771 0.2507 0.1944 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.18732017 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399830.46762350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.64358499 PAW double counting = 61962.20398212 -60341.88458410 entropy T*S EENTRO = -0.01286290 eigenvalues EBANDS = -2663.46805138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.54179380 eV energy without entropy = -396.52893090 energy(sigma->0) = -396.53750616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.1599062E+01 (-0.3517640E-01) number of electron 674.0000015 magnetization 35.9189843 augmentation part 200.4060188 magnetization 23.8034656 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.152165 electrons x Angstroem Tr[quadrupol] -14387.312172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038835 eV added-field ion interaction 65.582498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70610E+00 rms(broyden)= 0.70610E+00 rms(prec ) = 0.82171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 2.4859 2.4859 1.3342 1.3342 0.6941 0.6941 0.6548 0.6548 0.4016 0.4016 0.1217 0.3581 0.2585 0.2585 0.1947 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.19584476 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399828.97851241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65215196 PAW double counting = 61909.64430578 -60288.99776113 entropy T*S EENTRO = -0.01275870 eigenvalues EBANDS = -2663.90056719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.14085614 eV energy without entropy = -398.12809744 energy(sigma->0) = -398.13660324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12783 total energy-change (2. order) :-0.4435572E+01 (-0.1559954E+00) number of electron 674.0000015 magnetization 29.6903506 augmentation part 200.1638614 magnetization 19.2600302 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.011941 electrons x Angstroem Tr[quadrupol] -14388.574406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029958 eV added-field ion interaction 51.562299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63786E+00 rms(broyden)= 0.63785E+00 rms(prec ) = 0.74314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 4.0516 2.4089 1.4342 1.4342 0.6995 0.6995 0.6671 0.6671 0.5333 0.3948 0.3948 0.1217 0.3228 0.2591 0.2503 0.1949 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.18452300 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399866.05876091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.43845569 PAW double counting = 61809.33033641 -60187.80028307 entropy T*S EENTRO = -0.01745520 eigenvalues EBANDS = -2614.90968504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.57642832 eV energy without entropy = -402.55897312 energy(sigma->0) = -402.57060992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13407 total energy-change (2. order) :-0.5092523E+01 (-0.2135253E+00) number of electron 674.0000015 magnetization 26.1275870 augmentation part 199.9831897 magnetization 18.3182206 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.823657 electrons x Angstroem Tr[quadrupol] -14389.839321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019847 eV added-field ion interaction 39.511036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68837E+00 rms(broyden)= 0.68835E+00 rms(prec ) = 0.82188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.0959 2.4205 1.4856 1.4856 0.7030 0.7030 0.6725 0.6725 0.5136 0.3900 0.3900 0.1217 0.3359 0.2608 0.2411 0.2411 0.1949 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.14337117 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399889.08971004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60508373 PAW double counting = 61682.94221838 -60060.75746474 entropy T*S EENTRO = -0.02908190 eigenvalues EBANDS = -2581.73980922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.66895182 eV energy without entropy = -407.63986992 energy(sigma->0) = -407.65925785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12037 total energy-change (2. order) :-0.1819705E+01 (-0.6203058E-01) number of electron 674.0000015 magnetization 25.0554829 augmentation part 199.8893366 magnetization 18.7749122 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.767066 electrons x Angstroem Tr[quadrupol] -14392.381077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017213 eV added-field ion interaction 64.259911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58345E+00 rms(broyden)= 0.58345E+00 rms(prec ) = 0.67001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 5.2422 2.4282 1.4984 1.4984 0.7032 0.7032 0.6721 0.6721 0.4565 0.3918 0.3918 0.1217 0.3267 0.2621 0.2347 0.1952 0.2090 0.1883 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.89487994 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399908.76101276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18487227 PAW double counting = 61609.02944823 -59986.43740219 entropy T*S EENTRO = -0.02640199 eigenvalues EBANDS = -2587.62948135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48865705 eV energy without entropy = -409.46225506 energy(sigma->0) = -409.47985638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10662 total energy-change (2. order) :-0.7753946E+00 (-0.7574416E-02) number of electron 674.0000015 magnetization 25.6628772 augmentation part 199.8610155 magnetization 19.9223889 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.757633 electrons x Angstroem Tr[quadrupol] -14393.527227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016793 eV added-field ion interaction 77.032551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55730E+00 rms(broyden)= 0.55730E+00 rms(prec ) = 0.62664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 5.1943 2.4166 1.4846 1.4846 0.7036 0.7036 0.6692 0.6692 0.2972 0.4993 0.3830 0.3830 0.1217 0.3569 0.2925 0.2587 0.2587 0.2038 0.1941 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.66794053 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399916.26223465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51619829 PAW double counting = 61590.69248860 -59968.00451642 entropy T*S EENTRO = -0.02529964 eigenvalues EBANDS = -2593.10506919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26405167 eV energy without entropy = -410.23875204 energy(sigma->0) = -410.25561846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) : 0.2654851E+00 (-0.1746758E-02) number of electron 674.0000015 magnetization 27.9264780 augmentation part 199.8752840 magnetization 21.8364647 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.804277 electrons x Angstroem Tr[quadrupol] -14393.702914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018924 eV added-field ion interaction 88.973974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52608E+00 rms(broyden)= 0.52608E+00 rms(prec ) = 0.57753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 5.1025 2.3218 1.3819 1.4444 1.4444 0.7008 0.7008 0.6970 0.6970 0.5446 0.5446 0.3936 0.3936 0.1217 0.3440 0.2978 0.2596 0.2474 0.1949 0.2048 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.60723243 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399913.13640719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70571382 PAW double counting = 61597.63351072 -59974.96127341 entropy T*S EENTRO = -0.02800813 eigenvalues EBANDS = -2608.07577565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99856662 eV energy without entropy = -409.97055848 energy(sigma->0) = -409.98923057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) : 0.8730789E+00 (-0.1440076E-01) number of electron 674.0000015 magnetization 32.2982454 augmentation part 199.9234233 magnetization 24.8513480 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.919778 electrons x Angstroem Tr[quadrupol] -14393.232335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024749 eV added-field ion interaction 107.239967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50673E+00 rms(broyden)= 0.50673E+00 rms(prec ) = 0.55490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 5.0736 3.0990 2.2289 1.4018 1.4018 0.7041 0.7041 0.7343 0.7343 0.6944 0.6944 0.3949 0.3949 0.3939 0.1217 0.3170 0.2624 0.2575 0.2497 0.1949 0.2047 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.86739932 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399895.84712389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46215802 PAW double counting = 61634.27064580 -60011.80112895 entropy T*S EENTRO = -0.02732836 eigenvalues EBANDS = -2643.30655047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12548772 eV energy without entropy = -409.09815936 energy(sigma->0) = -409.11637827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13712 total energy-change (2. order) : 0.8377612E+00 (-0.2538428E-01) number of electron 674.0000015 magnetization 36.4551178 augmentation part 200.0052591 magnetization 26.8252421 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.993018 electrons x Angstroem Tr[quadrupol] -14389.115029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028848 eV added-field ion interaction 80.225944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73187E+00 rms(broyden)= 0.73186E+00 rms(prec ) = 0.89324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 5.0234 4.8751 2.3027 1.3908 1.3908 0.7038 0.7038 0.7803 0.7803 0.6910 0.6910 0.4649 0.3902 0.3902 0.1217 0.3090 0.3090 0.2567 0.2567 0.2359 0.1949 0.2046 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.84927784 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399856.13431222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62783833 PAW double counting = 61710.34632726 -60088.42910769 entropy T*S EENTRO = -0.01124786 eigenvalues EBANDS = -2655.79294302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.28772655 eV energy without entropy = -408.27647868 energy(sigma->0) = -408.28397726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12406 total energy-change (2. order) : 0.1387499E+01 (-0.1268376E-01) number of electron 674.0000015 magnetization 31.3157161 augmentation part 199.9868123 magnetization 20.8119010 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.063021 electrons x Angstroem Tr[quadrupol] -14386.931993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033058 eV added-field ion interaction 66.851609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82985E+00 rms(broyden)= 0.82984E+00 rms(prec ) = 0.96000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 5.7625 1.8766 2.2148 1.0945 1.3852 1.3852 0.7034 0.7034 0.8212 0.8212 0.6802 0.6802 0.5320 0.3894 0.3894 0.1217 0.3363 0.3075 0.2587 0.2535 0.2410 0.1949 0.2046 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.47073238 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399840.34282515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.28139250 PAW double counting = 61734.09703968 -60112.06685346 entropy T*S EENTRO = 0.00196432 eigenvalues EBANDS = -2658.59811861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.90022755 eV energy without entropy = -406.90219186 energy(sigma->0) = -406.90088232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13068 total energy-change (2. order) :-0.1888264E+01 (-0.2506621E-01) number of electron 674.0000015 magnetization 19.9169038 augmentation part 199.9900575 magnetization 10.6282151 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.871979 electrons x Angstroem Tr[quadrupol] -14388.675092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022244 eV added-field ion interaction 47.032327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78621E+00 rms(broyden)= 0.78621E+00 rms(prec ) = 0.95607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 8.2058 2.1633 1.8458 1.8458 1.4350 1.4350 0.9696 0.9696 0.7011 0.7011 0.6203 0.6203 0.6336 0.3892 0.3892 0.1217 0.3458 0.3139 0.2605 0.2542 0.2481 0.1949 0.2040 0.2110 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.66226462 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399866.99359972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.37743905 PAW double counting = 61699.47633933 -60077.53720064 entropy T*S EENTRO = -0.01387911 eigenvalues EBANDS = -2612.01629634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78849201 eV energy without entropy = -408.77461291 energy(sigma->0) = -408.78386564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15880 total energy-change (2. order) :-0.3115481E+01 (-0.1936506E+00) number of electron 674.0000015 magnetization 9.8647315 augmentation part 199.8956927 magnetization 5.4715333 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.440506 electrons x Angstroem Tr[quadrupol] -14395.538703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005677 eV added-field ion interaction 35.588480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61862E+00 rms(broyden)= 0.61858E+00 rms(prec ) = 0.67191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 12.8860 1.9830 1.9830 2.0773 1.5849 1.5849 1.0627 1.0627 0.7006 0.7006 0.6253 0.6253 0.5310 0.5310 0.3899 0.3899 0.1217 0.3507 0.3123 0.2571 0.2571 0.2442 0.2045 0.1949 0.1747 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.23498508 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399952.92213222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37198297 PAW double counting = 61593.35878563 -59971.30142177 entropy T*S EENTRO = -0.01791351 eigenvalues EBANDS = -2514.88469976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90397277 eV energy without entropy = -411.88605926 energy(sigma->0) = -411.89800160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15162 total energy-change (2. order) :-0.1966642E+01 (-0.6796599E-01) number of electron 674.0000015 magnetization 5.0861238 augmentation part 199.8671173 magnetization 3.4757136 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.058296 electrons x Angstroem Tr[quadrupol] -14400.515332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 5.231495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41843E+00 rms(broyden)= 0.41840E+00 rms(prec ) = 0.42804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 14.8721 1.8791 1.8791 2.0086 1.7068 1.7068 1.0571 1.0571 0.7007 0.7007 0.6314 0.6314 0.5334 0.5334 0.3895 0.3895 0.1217 0.3414 0.3238 0.2752 0.2566 0.2566 0.2409 0.2045 0.1949 0.1745 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88357768 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400024.15496318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47306689 PAW double counting = 61528.23353319 -59906.19588905 entropy T*S EENTRO = 0.01379369 eigenvalues EBANDS = -2413.38017468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87061466 eV energy without entropy = -413.88440835 energy(sigma->0) = -413.87521255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12583 total energy-change (2. order) :-0.1030807E+01 (-0.1372168E-01) number of electron 674.0000015 magnetization 4.0353001 augmentation part 199.8840025 magnetization 3.1326131 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.132672 electrons x Angstroem Tr[quadrupol] -14402.662319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction -11.906071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30595E+00 rms(broyden)= 0.30594E+00 rms(prec ) = 0.32051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 15.5269 1.9684 1.8337 1.8337 1.7581 1.7581 1.0384 1.0384 0.7004 0.7004 0.6398 0.6398 0.5110 0.5110 0.3903 0.3903 0.1217 0.3496 0.3496 0.3217 0.3217 0.2573 0.2573 0.2443 0.2046 0.1949 0.1747 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.74559648 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400053.25800076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43600669 PAW double counting = 61516.00431440 -59894.15269464 entropy T*S EENTRO = 0.00959233 eigenvalues EBANDS = -2366.94267702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90142172 eV energy without entropy = -414.91101405 energy(sigma->0) = -414.90461916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.9541379E-01 (-0.1928010E-02) number of electron 674.0000015 magnetization 3.8308839 augmentation part 199.8949923 magnetization 3.1725488 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.179564 electrons x Angstroem Tr[quadrupol] -14403.229186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction -16.114188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29616E+00 rms(broyden)= 0.29616E+00 rms(prec ) = 0.32002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 16.3097 1.8909 1.8909 1.8653 1.7735 1.7735 0.9564 0.9564 0.8209 0.8209 0.7097 0.7097 0.5759 0.5759 0.5207 0.5207 0.3908 0.3908 0.1217 0.3410 0.3121 0.2574 0.2574 0.2443 0.2045 0.1949 0.1993 0.1746 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53705114 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400059.15123810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32288510 PAW double counting = 61525.56779375 -59903.86404505 entropy T*S EENTRO = 0.00816069 eigenvalues EBANDS = -2356.67388384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99683551 eV energy without entropy = -415.00499620 energy(sigma->0) = -414.99955574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.2403510E+00 (-0.2762122E-02) number of electron 674.0000015 magnetization 4.0197350 augmentation part 199.9142355 magnetization 3.4892292 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.195431 electrons x Angstroem Tr[quadrupol] -14403.504143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001117 eV added-field ion interaction -17.538100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29827E+00 rms(broyden)= 0.29826E+00 rms(prec ) = 0.34486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 17.8601 2.0364 2.0364 1.9900 1.9900 1.5685 1.2543 1.2543 0.8178 0.8178 0.7012 0.7012 0.6257 0.6257 0.5533 0.5533 0.3897 0.3897 0.1217 0.3384 0.3204 0.2897 0.2570 0.2570 0.2425 0.2045 0.1949 0.1865 0.1746 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.11296494 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400057.52177926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03077447 PAW double counting = 61555.84951671 -59934.42905114 entropy T*S EENTRO = 0.00639105 eigenvalues EBANDS = -2356.54244412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23718655 eV energy without entropy = -415.24357760 energy(sigma->0) = -415.23931690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.4284032E+00 (-0.4970221E-02) number of electron 674.0000015 magnetization 3.2325539 augmentation part 199.9431973 magnetization 2.7176462 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.183353 electrons x Angstroem Tr[quadrupol] -14403.370835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000983 eV added-field ion interaction -15.907164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25171E+00 rms(broyden)= 0.25171E+00 rms(prec ) = 0.30122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 19.5432 2.2231 2.2231 1.8591 1.8591 1.4931 1.3999 1.3999 0.8212 0.8212 0.6997 0.6997 0.6696 0.6696 0.5131 0.5131 0.5014 0.3892 0.3892 0.1217 0.3543 0.3105 0.2733 0.2568 0.2568 0.2425 0.2046 0.1949 0.1866 0.1746 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.74403465 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400042.35912230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42140271 PAW double counting = 61602.27398167 -59981.31309071 entropy T*S EENTRO = 0.00481504 eigenvalues EBANDS = -2372.69405162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66558976 eV energy without entropy = -415.67040479 energy(sigma->0) = -415.66719477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10767 total energy-change (2. order) :-0.2372727E+00 (-0.2035868E-02) number of electron 674.0000015 magnetization 1.9852904 augmentation part 199.9758266 magnetization 1.5722561 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.247034 electrons x Angstroem Tr[quadrupol] -14403.625206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001785 eV added-field ion interaction -13.324368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17538E+00 rms(broyden)= 0.17538E+00 rms(prec ) = 0.19669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 20.9609 2.3285 2.3285 1.7358 1.7358 1.5449 1.4606 1.4606 0.9075 0.9075 0.7010 0.7010 0.6892 0.6892 0.5301 0.5301 0.5360 0.3896 0.3896 0.1217 0.3724 0.3207 0.3161 0.2591 0.2591 0.2520 0.2409 0.2046 0.1949 0.1867 0.1746 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.32602912 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400030.71562510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03109802 PAW double counting = 61606.38472570 -59985.60695973 entropy T*S EENTRO = 0.00405757 eigenvalues EBANDS = -2386.58262890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90286251 eV energy without entropy = -415.90692008 energy(sigma->0) = -415.90421503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.1831385E+00 (-0.1362644E-02) number of electron 674.0000015 magnetization 1.7262527 augmentation part 200.0160872 magnetization 1.5508434 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.229210 electrons x Angstroem Tr[quadrupol] -14403.714805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001537 eV added-field ion interaction -15.098518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19377E+00 rms(broyden)= 0.19377E+00 rms(prec ) = 0.24532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 21.7449 2.4801 2.4801 1.7167 1.7167 1.6321 1.4508 1.4508 0.9960 0.9960 0.7033 0.7033 0.7052 0.7052 0.5782 0.5782 0.5269 0.5269 0.3899 0.3899 0.1217 0.3285 0.3285 0.3068 0.2575 0.2575 0.2480 0.2417 0.2046 0.1949 0.1866 0.1746 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.55212691 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400021.62795231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74633262 PAW double counting = 61592.24636220 -59971.51469589 entropy T*S EENTRO = 0.00418016 eigenvalues EBANDS = -2393.74879549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08600101 eV energy without entropy = -416.09018116 energy(sigma->0) = -416.08739439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.2936627E-01 (-0.9214570E-03) number of electron 674.0000015 magnetization 1.8077803 augmentation part 200.0457103 magnetization 1.6754308 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.173083 electrons x Angstroem Tr[quadrupol] -14403.009882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000876 eV added-field ion interaction -12.434129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18742E+00 rms(broyden)= 0.18742E+00 rms(prec ) = 0.24164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 21.8354 2.5723 2.5723 1.7118 1.7118 1.6373 1.4429 1.4429 1.0104 1.0104 0.7042 0.7042 0.7397 0.7397 0.6080 0.6080 0.5165 0.5165 0.3892 0.3892 0.3629 0.3629 0.1217 0.3122 0.2798 0.2567 0.2567 0.2446 0.2353 0.2046 0.1949 0.1866 0.1746 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.21717667 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -400000.83431998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61212939 PAW double counting = 61592.84532429 -59972.20283194 entropy T*S EENTRO = 0.00328403 eigenvalues EBANDS = -2417.01257054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11536728 eV energy without entropy = -416.11865131 energy(sigma->0) = -416.11646195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.4432713E-01 (-0.5716278E-03) number of electron 674.0000015 magnetization 1.9586763 augmentation part 200.0616944 magnetization 1.7970617 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.136280 electrons x Angstroem Tr[quadrupol] -14402.343476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction -6.537369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14728E+00 rms(broyden)= 0.14728E+00 rms(prec ) = 0.18360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 21.8510 2.6603 2.6603 1.7068 1.7068 1.6765 1.4202 1.4202 1.0674 1.0674 0.8659 0.8659 0.7021 0.7021 0.6298 0.6298 0.5194 0.5194 0.4805 0.3892 0.3892 0.1217 0.3507 0.3167 0.2979 0.2568 0.2568 0.2473 0.2404 0.2045 0.1949 0.1746 0.1866 0.2010 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11426939 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399981.58047330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48644299 PAW double counting = 61597.06207146 -59976.48268829 entropy T*S EENTRO = 0.00344851 eigenvalues EBANDS = -2442.01920598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15969441 eV energy without entropy = -416.16314292 energy(sigma->0) = -416.16084391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.1726597E+00 (-0.6849468E-03) number of electron 674.0000015 magnetization 1.9107538 augmentation part 200.0798928 magnetization 1.6995668 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.060502 electrons x Angstroem Tr[quadrupol] -14401.199868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -3.443853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12010E+00 rms(broyden)= 0.12009E+00 rms(prec ) = 0.14393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 21.9618 2.7900 2.7900 1.7196 1.7196 1.8064 1.3621 1.3621 1.1838 1.1838 0.9348 0.9348 0.7015 0.7015 0.6337 0.6337 0.5333 0.5333 0.4735 0.3894 0.3894 0.1217 0.3535 0.3171 0.2957 0.2957 0.2573 0.2573 0.2478 0.2418 0.2046 0.1949 0.1866 0.1668 0.1747 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.20822210 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399954.98751217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22277897 PAW double counting = 61600.84782428 -59980.30755527 entropy T*S EENTRO = 0.00286617 eigenvalues EBANDS = -2471.57541900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33235410 eV energy without entropy = -416.33522028 energy(sigma->0) = -416.33330949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11680 total energy-change (2. order) :-0.2044960E+00 (-0.8205728E-03) number of electron 674.0000015 magnetization 1.8779572 augmentation part 200.1025992 magnetization 1.6529574 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.040563 electrons x Angstroem Tr[quadrupol] -14399.669280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 1.945805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89841E-01 rms(broyden)= 0.89839E-01 rms(prec ) = 0.10356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 22.1554 2.9961 2.9961 1.7399 1.7399 1.9281 1.3788 1.3788 1.2296 1.2296 0.9447 0.9447 0.7015 0.7015 0.6429 0.6429 0.5629 0.5629 0.5167 0.5167 0.3895 0.3895 0.1217 0.3449 0.3449 0.3108 0.2798 0.2567 0.2567 0.2437 0.2391 0.2046 0.1949 0.1866 0.1746 0.1668 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59793921 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399919.35373338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90437517 PAW double counting = 61602.29351112 -59981.76833749 entropy T*S EENTRO = 0.00316021 eigenvalues EBANDS = -2512.47020580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53685015 eV energy without entropy = -416.54001036 energy(sigma->0) = -416.53790355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.1417760E+00 (-0.5233484E-03) number of electron 674.0000015 magnetization 1.8389680 augmentation part 200.1196673 magnetization 1.5917058 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.119406 electrons x Angstroem Tr[quadrupol] -14398.452041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 6.084210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68959E-01 rms(broyden)= 0.68958E-01 rms(prec ) = 0.73419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 22.2928 3.1966 3.1966 1.7528 1.7528 1.9051 1.4587 1.4587 1.3437 1.3437 0.8830 0.8830 0.7021 0.7021 0.7296 0.7296 0.6139 0.6139 0.5361 0.5361 0.3894 0.3894 0.3994 0.1217 0.3451 0.3158 0.2994 0.2667 0.2572 0.2569 0.2442 0.2384 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73597472 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399891.60584313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67609276 PAW double counting = 61604.42164659 -59983.92365315 entropy T*S EENTRO = 0.00328728 eigenvalues EBANDS = -2544.24257202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67862615 eV energy without entropy = -416.68191342 energy(sigma->0) = -416.67972190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.8678233E-01 (-0.6678820E-03) number of electron 674.0000015 magnetization 1.5656795 augmentation part 200.1420881 magnetization 1.2824922 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.220885 electrons x Angstroem Tr[quadrupol] -14396.870574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001427 eV added-field ion interaction 11.254939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58903E-01 rms(broyden)= 0.58901E-01 rms(prec ) = 0.59756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 22.3727 3.4391 3.4391 1.7628 1.7628 1.8588 1.8588 1.6999 1.3621 1.3621 0.8802 0.8802 0.7020 0.7020 0.8186 0.8186 0.6514 0.6514 0.5723 0.5723 0.4710 0.3895 0.3895 0.1217 0.3396 0.3396 0.3129 0.3013 0.2661 0.2566 0.2566 0.2434 0.2386 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.90569337 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399857.29228755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48660229 PAW double counting = 61609.24513403 -59988.80632063 entropy T*S EENTRO = 0.00307400 eigenvalues EBANDS = -2583.56374479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76540848 eV energy without entropy = -416.76848248 energy(sigma->0) = -416.76643315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) : 0.8210708E-03 (-0.6846360E-03) number of electron 674.0000015 magnetization 0.9043417 augmentation part 200.1580541 magnetization 0.6328252 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.331645 electrons x Angstroem Tr[quadrupol] -14394.889957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003218 eV added-field ion interaction 9.972094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54796E-01 rms(broyden)= 0.54793E-01 rms(prec ) = 0.56697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 22.6470 4.8025 2.5975 2.5975 2.3584 1.7592 1.7592 1.4033 1.4033 1.4127 0.8952 0.8952 0.8916 0.8916 0.7020 0.7020 0.6689 0.6689 0.5860 0.5860 0.4878 0.3895 0.3895 0.1217 0.3834 0.3382 0.3382 0.3103 0.2873 0.2588 0.2566 0.2566 0.2432 0.2384 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.62105861 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399821.80619359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39501076 PAW double counting = 61616.54007432 -59996.16406271 entropy T*S EENTRO = 0.00299899 eigenvalues EBANDS = -2617.60991460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76458741 eV energy without entropy = -416.76758640 energy(sigma->0) = -416.76558707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11825 total energy-change (2. order) :-0.6043058E-01 (-0.7594337E-03) number of electron 674.0000015 magnetization 0.4789974 augmentation part 200.1702644 magnetization 0.2998624 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.389091 electrons x Angstroem Tr[quadrupol] -14394.148572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004429 eV added-field ion interaction 29.112834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42123E-01 rms(broyden)= 0.42122E-01 rms(prec ) = 0.44628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 23.0438 6.0520 2.7111 2.7111 2.2437 1.7553 1.7553 1.4052 1.4052 1.2857 1.2857 0.9385 0.8751 0.8751 0.7020 0.7020 0.6643 0.6643 0.6124 0.6124 0.5275 0.5275 0.3895 0.3895 0.1217 0.3544 0.3488 0.3191 0.3041 0.2725 0.2583 0.2535 0.2511 0.2422 0.2387 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.76058741 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399788.67191074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25275075 PAW double counting = 61622.83033741 -60002.51223558 entropy T*S EENTRO = 0.00250174 eigenvalues EBANDS = -2669.74348977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82501799 eV energy without entropy = -416.82751973 energy(sigma->0) = -416.82585190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.6915322E-01 (-0.3343097E-03) number of electron 674.0000015 magnetization 0.4086760 augmentation part 200.1718848 magnetization 0.3193620 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.375977 electrons x Angstroem Tr[quadrupol] -14394.346770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004135 eV added-field ion interaction 35.984031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31246E-01 rms(broyden)= 0.31246E-01 rms(prec ) = 0.33453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 23.0243 6.9098 2.6952 2.6952 2.2387 1.7575 1.7575 1.4310 1.4310 1.3567 1.3567 0.8870 0.8870 0.9366 0.7020 0.7020 0.6480 0.6480 0.6429 0.6429 0.5470 0.5470 0.4583 0.3895 0.3895 0.1217 0.3527 0.3527 0.3142 0.3031 0.2724 0.2567 0.2567 0.2474 0.2418 0.2385 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.63207774 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399784.31144451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17863885 PAW double counting = 61622.73981583 -60002.43267342 entropy T*S EENTRO = 0.00233158 eigenvalues EBANDS = -2680.95935809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89417121 eV energy without entropy = -416.89650279 energy(sigma->0) = -416.89494840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.5448498E-01 (-0.2619701E-03) number of electron 674.0000015 magnetization 0.3321821 augmentation part 200.1672351 magnetization 0.2674370 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.370311 electrons x Angstroem Tr[quadrupol] -14394.409734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004012 eV added-field ion interaction 38.756344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22276E-01 rms(broyden)= 0.22275E-01 rms(prec ) = 0.24067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 23.0632 8.0928 2.6499 2.6499 2.2698 1.7555 1.7555 1.6921 1.6921 1.3729 1.3729 0.9629 0.9629 0.9066 0.9066 0.7020 0.7020 0.6685 0.6685 0.5904 0.5904 0.5668 0.5280 0.3895 0.3895 0.1217 0.3789 0.3421 0.3421 0.3128 0.2991 0.2704 0.2567 0.2567 0.2469 0.2416 0.2385 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.40451424 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399783.47825855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13554717 PAW double counting = 61624.91565525 -60004.60944392 entropy T*S EENTRO = 0.00235397 eigenvalues EBANDS = -2684.57546514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94865619 eV energy without entropy = -416.95101016 energy(sigma->0) = -416.94944085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12244 total energy-change (2. order) :-0.8098967E-01 (-0.6724597E-03) number of electron 674.0000015 magnetization 0.1640471 augmentation part 200.1627966 magnetization 0.1211301 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.405554 electrons x Angstroem Tr[quadrupol] -14393.180643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004812 eV added-field ion interaction 25.504633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31136E-01 rms(broyden)= 0.31134E-01 rms(prec ) = 0.40225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 23.3199 8.7005 2.8885 2.8885 1.7539 1.7539 1.9968 1.9968 1.7804 1.3701 1.3701 1.0594 1.0594 0.9007 0.9007 0.7020 0.7020 0.6710 0.6710 0.6032 0.6032 0.5575 0.5575 0.3895 0.3895 0.4390 0.1217 0.3501 0.3501 0.3277 0.3105 0.2960 0.2697 0.2566 0.2566 0.2467 0.2413 0.2387 0.2046 0.1949 0.1866 0.1746 0.1668 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.15200282 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399776.79061354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05885519 PAW double counting = 61628.51644401 -60008.21659384 entropy T*S EENTRO = 0.00223141 eigenvalues EBANDS = -2678.00841271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02964586 eV energy without entropy = -417.03187727 energy(sigma->0) = -417.03038966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.3410744E-01 (-0.1920117E-03) number of electron 674.0000015 magnetization -0.0390130 augmentation part 200.1593197 magnetization -0.0485713 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.393921 electrons x Angstroem Tr[quadrupol] -14392.703458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004540 eV added-field ion interaction 17.721169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20514E-01 rms(broyden)= 0.20513E-01 rms(prec ) = 0.22283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 23.7325 8.3716 2.4996 2.4996 1.9108 1.9108 1.8192 1.8192 1.1960 1.1960 0.9669 0.9669 0.8624 0.8624 0.6469 0.6469 0.6429 0.6429 0.5493 0.5493 0.4282 0.1117 0.3856 0.3700 0.3386 0.3095 0.3027 0.1742 0.1681 0.1668 0.1866 0.1967 0.2046 0.2815 0.2721 0.2640 0.2550 0.2381 0.2419 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.36881162 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399775.50383908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02677452 PAW double counting = 61626.49579934 -60006.17933360 entropy T*S EENTRO = 0.00215578 eigenvalues EBANDS = -2671.53056269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06375330 eV energy without entropy = -417.06590908 energy(sigma->0) = -417.06447189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.2781829E-03 (-0.2111536E-03) number of electron 674.0000015 magnetization -0.0304169 augmentation part 200.1487045 magnetization 0.0042221 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.336228 electrons x Angstroem Tr[quadrupol] -14393.629674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003307 eV added-field ion interaction 25.157473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26489E-01 rms(broyden)= 0.26486E-01 rms(prec ) = 0.37373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 23.7099 9.0554 2.7186 1.9083 1.9083 2.2176 2.2176 1.4276 1.2356 1.2356 0.9483 0.9483 0.9327 0.9327 0.6458 0.6458 0.6938 0.5670 0.5670 0.5846 0.1095 0.4116 0.3817 0.3689 0.3186 0.3186 0.1742 0.1681 0.1668 0.1866 0.1967 0.2046 0.3064 0.2996 0.2705 0.2705 0.2748 0.2548 0.2380 0.2421 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.80634777 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399787.57914089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06935376 PAW double counting = 61617.63504296 -59997.24277683 entropy T*S EENTRO = 0.00233879 eigenvalues EBANDS = -2667.01163783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06403148 eV energy without entropy = -417.06637027 energy(sigma->0) = -417.06481108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.2782877E-01 (-0.5688502E-04) number of electron 674.0000015 magnetization -0.0169915 augmentation part 200.1463173 magnetization 0.0101714 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.330227 electrons x Angstroem Tr[quadrupol] -14393.706944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003190 eV added-field ion interaction 28.649601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33122E-01 rms(broyden)= 0.33122E-01 rms(prec ) = 0.48800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 23.6990 9.5662 2.7472 1.9203 1.9203 2.2112 2.2112 1.3765 1.2521 1.2521 0.9456 0.9456 0.9752 0.9752 0.6147 0.6147 0.6402 0.6402 0.6751 0.6751 0.5313 0.5231 0.0887 0.4180 0.3768 0.3665 0.3231 0.3117 0.3020 0.1668 0.1682 0.1745 0.1867 0.1971 0.2046 0.2771 0.2697 0.2551 0.2380 0.2418 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.29859241 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399786.54899089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04792365 PAW double counting = 61616.92657546 -59996.51952531 entropy T*S EENTRO = 0.00241062 eigenvalues EBANDS = -2671.55528699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09186025 eV energy without entropy = -417.09427087 energy(sigma->0) = -417.09266379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.3125250E-01 (-0.4399624E-04) number of electron 674.0000015 magnetization -0.0543577 augmentation part 200.1442992 magnetization -0.0337296 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.326652 electrons x Angstroem Tr[quadrupol] -14393.260705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003122 eV added-field ion interaction 19.567980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25149E-01 rms(broyden)= 0.25149E-01 rms(prec ) = 0.37500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 23.7839 10.3658 2.8075 2.3623 2.3623 1.9387 1.9387 1.4152 1.4152 1.2766 1.2766 0.9042 0.9042 0.8430 0.8430 0.6598 0.6598 0.6946 0.6364 0.6364 0.5790 0.4897 0.0942 0.4054 0.4054 0.3773 0.3635 0.1668 0.1681 0.1745 0.3145 0.3145 0.1867 0.1970 0.2046 0.2997 0.2768 0.2701 0.2550 0.2380 0.2418 0.2472 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.21704068 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399787.20163614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02165322 PAW double counting = 61616.67597250 -59996.26168380 entropy T*S EENTRO = 0.00246313 eigenvalues EBANDS = -2661.83336314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12311275 eV energy without entropy = -417.12557587 energy(sigma->0) = -417.12393379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.3863538E-01 (-0.4501888E-04) number of electron 674.0000015 magnetization -0.0625388 augmentation part 200.1435463 magnetization -0.0371949 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.313695 electrons x Angstroem Tr[quadrupol] -14393.570114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002879 eV added-field ion interaction 23.471514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16988E-01 rms(broyden)= 0.16988E-01 rms(prec ) = 0.25587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 23.7462 11.0865 2.7858 2.6017 2.6017 1.9285 1.9285 1.5716 1.5716 1.2539 1.2539 0.9265 0.9265 0.9703 0.9703 0.6100 0.6100 0.6740 0.6740 0.6100 0.6100 0.5204 0.5204 0.0937 0.4450 0.3783 0.3724 0.3431 0.1681 0.1668 0.1745 0.1867 0.1970 0.2046 0.3144 0.3072 0.2989 0.2762 0.2699 0.2550 0.2380 0.2419 0.2466 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.12081718 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399789.37793535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98754259 PAW double counting = 61615.14578777 -59994.72342501 entropy T*S EENTRO = 0.00246179 eigenvalues EBANDS = -2663.57343791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16174813 eV energy without entropy = -417.16420992 energy(sigma->0) = -417.16256872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.1848375E-01 (-0.2133566E-04) number of electron 674.0000015 magnetization -0.0754607 augmentation part 200.1439947 magnetization -0.0505147 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.302862 electrons x Angstroem Tr[quadrupol] -14393.771239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002683 eV added-field ion interaction 24.468210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99246E-02 rms(broyden)= 0.99241E-02 rms(prec ) = 0.13953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 20.4438 7.4910 2.7124 2.7124 2.3912 1.8167 1.8167 1.4380 1.4380 1.1145 1.1145 0.8655 0.8655 0.7087 0.7087 0.5963 0.5963 0.6518 0.5633 0.0752 0.4804 0.4331 0.3984 0.3984 0.3724 0.1668 0.1681 0.1744 0.1868 0.2050 0.3256 0.3061 0.3061 0.2907 0.2715 0.2326 0.2515 0.2384 0.2458 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.11770839 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399791.80093688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97168488 PAW double counting = 61614.36990677 -59993.94669928 entropy T*S EENTRO = 0.00254084 eigenvalues EBANDS = -2662.15087738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18023187 eV energy without entropy = -417.18277271 energy(sigma->0) = -417.18107882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) : 0.9871665E-02 (-0.1782773E-04) number of electron 674.0000015 magnetization -0.0207608 augmentation part 200.1460579 magnetization 0.0032394 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.300550 electrons x Angstroem Tr[quadrupol] -14394.027058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002643 eV added-field ion interaction 26.971629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56769E-02 rms(broyden)= 0.56762E-02 rms(prec ) = 0.61608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 20.2055 8.4594 2.9189 2.9189 2.3869 1.8406 1.8406 1.5271 1.5271 1.1881 1.1881 0.9960 0.9960 0.6975 0.6975 0.7188 0.6080 0.6080 0.5884 0.5579 0.0701 0.4683 0.3969 0.3969 0.3861 0.3518 0.1668 0.1681 0.1744 0.1868 0.2049 0.3138 0.3095 0.2993 0.2762 0.2720 0.2326 0.2515 0.2383 0.2470 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.62116857 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399793.57299609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98177138 PAW double counting = 61615.04638460 -59994.63994362 entropy T*S EENTRO = 0.00250325 eigenvalues EBANDS = -2662.86568910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17036021 eV energy without entropy = -417.17286346 energy(sigma->0) = -417.17119463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10810 total energy-change (2. order) :-0.1847865E-01 (-0.2580448E-04) number of electron 674.0000015 magnetization -0.0042756 augmentation part 200.1452853 magnetization 0.0074540 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.289739 electrons x Angstroem Tr[quadrupol] -14394.122839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002456 eV added-field ion interaction 26.865867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36845E-02 rms(broyden)= 0.36842E-02 rms(prec ) = 0.44430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 20.1604 9.6552 3.0630 2.7338 2.5840 1.8342 1.8342 1.9085 1.2627 1.2627 1.1591 1.0447 1.0447 0.6954 0.6954 0.7334 0.6181 0.6181 0.6277 0.5681 0.0690 0.4792 0.4509 0.3935 0.3935 0.3817 0.3433 0.1668 0.1681 0.1744 0.1868 0.2050 0.3133 0.3085 0.2987 0.2707 0.2675 0.2330 0.2516 0.2382 0.2467 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.51559339 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399795.45035559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96841762 PAW double counting = 61614.94827663 -59994.53835436 entropy T*S EENTRO = 0.00252108 eigenvalues EBANDS = -2660.89137843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18883885 eV energy without entropy = -417.19135993 energy(sigma->0) = -417.18967921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8853 total energy-change (2. order) :-0.4263347E-02 (-0.6852298E-05) number of electron 674.0000015 magnetization -0.0127888 augmentation part 200.1451938 magnetization -0.0064264 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.286287 electrons x Angstroem Tr[quadrupol] -14394.091363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002398 eV added-field ion interaction 25.691612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24560E-02 rms(broyden)= 0.24558E-02 rms(prec ) = 0.30615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 20.2028 10.4406 3.2860 2.6998 2.6998 1.8453 1.8453 2.0398 1.3533 1.3533 1.0751 1.0751 0.9904 0.7520 0.7520 0.7513 0.7513 0.6138 0.6138 0.5806 0.5317 0.0665 0.4677 0.3945 0.3945 0.3835 0.3546 0.1668 0.1681 0.1744 0.1868 0.2049 0.3188 0.3052 0.3052 0.2920 0.2709 0.2308 0.2603 0.2515 0.2382 0.2466 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.34139618 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399795.99157271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96582368 PAW double counting = 61614.77120919 -59994.35886753 entropy T*S EENTRO = 0.00250760 eigenvalues EBANDS = -2659.18003941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19310220 eV energy without entropy = -417.19560980 energy(sigma->0) = -417.19393807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) :-0.1909669E-02 (-0.3928183E-05) number of electron 674.0000015 magnetization -0.0138835 augmentation part 200.1453506 magnetization -0.0080949 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.283295 electrons x Angstroem Tr[quadrupol] -14394.027795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002348 eV added-field ion interaction 23.732644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18371E-02 rms(broyden)= 0.18368E-02 rms(prec ) = 0.22114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 20.1964 10.7832 3.4075 2.7091 2.7091 1.8263 1.8263 2.0644 1.4686 1.4686 1.1096 1.1096 0.7863 0.7863 0.8549 0.8105 0.8105 0.6031 0.6031 0.0645 0.5813 0.5333 0.5333 0.4452 0.3881 0.3881 0.3884 0.3492 0.1667 0.1681 0.1744 0.1868 0.2048 0.3195 0.3075 0.2999 0.2793 0.2711 0.2307 0.2371 0.2515 0.2482 0.2482 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.38247848 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399796.50244238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96470520 PAW double counting = 61614.41447989 -59993.99981323 entropy T*S EENTRO = 0.00252804 eigenvalues EBANDS = -2656.71338866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19501187 eV energy without entropy = -417.19753991 energy(sigma->0) = -417.19585455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7345 total energy-change (2. order) :-0.8756188E-03 (-0.2172537E-05) number of electron 674.0000015 magnetization -0.0039838 augmentation part 200.1453212 magnetization 0.0008114 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.281120 electrons x Angstroem Tr[quadrupol] -14394.049100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction 23.550436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16035E-02 rms(broyden)= 0.16033E-02 rms(prec ) = 0.18916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 13.8338 10.1081 3.1046 1.6386 1.6386 2.4209 2.1272 2.1272 1.9810 1.0370 1.0370 0.8283 0.8283 0.7642 0.7642 0.7453 0.6414 0.5991 0.0484 0.5019 0.5019 0.3939 0.3641 0.3641 0.3497 0.1744 0.1668 0.1680 0.1869 0.3254 0.3107 0.2997 0.2753 0.2719 0.2604 0.2328 0.2358 0.2427 0.2483 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.20030601 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399796.97993230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96478615 PAW double counting = 61614.36073973 -59993.94508766 entropy T*S EENTRO = 0.00253195 eigenvalues EBANDS = -2656.05567217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19588749 eV energy without entropy = -417.19841944 energy(sigma->0) = -417.19673147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6957 total energy-change (2. order) :-0.5419852E-03 (-0.1508786E-05) number of electron 674.0000015 magnetization -0.0040509 augmentation part 200.1450979 magnetization -0.0019471 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.278830 electrons x Angstroem Tr[quadrupol] -14394.080081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002274 eV added-field ion interaction 23.358592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10053E-02 rms(broyden)= 0.10050E-02 rms(prec ) = 0.11092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 13.8866 10.2272 3.4923 2.5228 2.5228 2.1721 2.1721 1.6376 1.6376 1.0334 1.0334 0.8171 0.8171 0.8623 0.7914 0.7914 0.6366 0.5999 0.0496 0.4993 0.4993 0.4769 0.3899 0.3649 0.3649 0.3464 0.1743 0.1668 0.1680 0.1869 0.3190 0.3001 0.2936 0.2285 0.2714 0.2714 0.2571 0.2348 0.2423 0.2472 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.00849961 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399797.65763833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96568420 PAW double counting = 61614.72739602 -59994.31340659 entropy T*S EENTRO = 0.00251121 eigenvalues EBANDS = -2655.18591641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19642948 eV energy without entropy = -417.19894069 energy(sigma->0) = -417.19726655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6882 total energy-change (2. order) :-0.5380033E-03 (-0.1643962E-05) number of electron 674.0000015 magnetization -0.0009213 augmentation part 200.1453043 magnetization 0.0006558 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.276828 electrons x Angstroem Tr[quadrupol] -14394.059522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002242 eV added-field ion interaction 22.364895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80369E-03 rms(broyden)= 0.80332E-03 rms(prec ) = 0.91463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 13.7138 10.5097 3.8692 2.5891 2.5891 2.1617 2.1617 1.6504 1.6504 1.2168 1.0288 1.0288 0.8240 0.8240 0.8291 0.7152 0.7152 0.0515 0.5864 0.5864 0.5090 0.5090 0.3864 0.3864 0.3789 0.3584 0.1680 0.1668 0.1743 0.2007 0.1869 0.3273 0.3148 0.2997 0.2795 0.2725 0.2712 0.2357 0.2516 0.2424 0.2459 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.01483533 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.07357742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96581652 PAW double counting = 61614.69827662 -59994.28438331 entropy T*S EENTRO = 0.00253649 eigenvalues EBANDS = -2653.77691251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19696748 eV energy without entropy = -417.19950397 energy(sigma->0) = -417.19781297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4765 total energy-change (2. order) :-0.1905764E-03 (-0.3535868E-06) number of electron 674.0000015 magnetization -0.0024666 augmentation part 200.1453869 magnetization -0.0018562 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.276049 electrons x Angstroem Tr[quadrupol] -14394.028257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002229 eV added-field ion interaction 21.478386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52049E-03 rms(broyden)= 0.51995E-03 rms(prec ) = 0.58680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 13.9841 10.4473 3.9493 2.6182 2.6182 2.1735 2.1735 1.6539 1.6539 1.2699 1.0948 1.0948 0.8184 0.8184 0.8235 0.7215 0.7215 0.6129 0.6129 0.0515 0.5503 0.4729 0.4729 0.3920 0.3633 0.3633 0.1742 0.1680 0.1668 0.1866 0.1946 0.3517 0.3281 0.3135 0.2994 0.2732 0.2732 0.2705 0.2354 0.2518 0.2423 0.2460 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.12833856 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.28523490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96593420 PAW double counting = 61614.75983723 -59994.34703596 entropy T*S EENTRO = 0.00252199 eigenvalues EBANDS = -2652.67795996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19715805 eV energy without entropy = -417.19968004 energy(sigma->0) = -417.19799872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3782 total energy-change (2. order) :-0.1388170E-03 (-0.1461914E-06) number of electron 674.0000015 magnetization -0.0039174 augmentation part 200.1454175 magnetization -0.0028880 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.275699 electrons x Angstroem Tr[quadrupol] -14393.988993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002224 eV added-field ion interaction 20.628548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61816E-03 rms(broyden)= 0.61772E-03 rms(prec ) = 0.81723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 14.0173 10.4220 4.3087 2.6323 2.6323 2.2011 2.2011 1.6537 1.6537 1.4837 1.0726 1.0726 0.8218 0.8218 0.8973 0.8469 0.7134 0.7134 0.6570 0.5930 0.0503 0.4765 0.4765 0.3902 0.3902 0.1680 0.1668 0.1743 0.1862 0.1885 0.3737 0.3619 0.3417 0.3182 0.3068 0.2991 0.2650 0.2706 0.2718 0.2352 0.2515 0.2426 0.2462 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.27850602 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.33285284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96572530 PAW double counting = 61614.75168222 -59994.33933031 entropy T*S EENTRO = 0.00252799 eigenvalues EBANDS = -2651.77999606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19729687 eV energy without entropy = -417.19982487 energy(sigma->0) = -417.19813954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3992 total energy-change (2. order) :-0.1411080E-03 (-0.1431350E-06) number of electron 674.0000015 magnetization -0.0011585 augmentation part 200.1454281 magnetization 0.0002346 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.274922 electrons x Angstroem Tr[quadrupol] -14393.915880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002211 eV added-field ion interaction 18.929873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47453E-03 rms(broyden)= 0.47396E-03 rms(prec ) = 0.63338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 11.4198 6.4622 4.2258 2.4085 2.4085 2.1918 1.6635 1.6635 1.1531 1.1531 1.0148 1.0148 0.7778 0.7778 0.7831 0.7831 0.0500 0.6209 0.6209 0.5499 0.5499 0.4026 0.4026 0.3934 0.3597 0.1667 0.1677 0.1865 0.1909 0.3423 0.3175 0.2976 0.2346 0.2402 0.2455 0.2422 0.2540 0.2730 0.2695 0.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.57984338 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.54273817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96585058 PAW double counting = 61614.76269891 -59994.35088937 entropy T*S EENTRO = 0.00252051 eigenvalues EBANDS = -2649.87116463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19743798 eV energy without entropy = -417.19995849 energy(sigma->0) = -417.19827815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.9286163E-04 (-0.1039577E-06) number of electron 674.0000015 magnetization -0.0014515 augmentation part 200.1453530 magnetization -0.0007679 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.274490 electrons x Angstroem Tr[quadrupol] -14394.085412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002204 eV added-field ion interaction 22.176004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53723E-03 rms(broyden)= 0.53673E-03 rms(prec ) = 0.77318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 11.4162 6.4919 4.5356 2.4685 2.4685 2.1705 1.8905 1.7173 1.1391 1.1391 1.0856 1.0856 0.7713 0.7713 0.7946 0.7946 0.6444 0.6262 0.6262 0.5734 0.0532 0.4300 0.4300 0.3901 0.3616 0.1678 0.1668 0.1869 0.1909 0.3426 0.3266 0.3216 0.2983 0.2178 0.2728 0.2728 0.2564 0.2521 0.2399 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.82598160 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.62412300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96600377 PAW double counting = 61614.78841523 -59994.37660425 entropy T*S EENTRO = 0.00252219 eigenvalues EBANDS = -2653.03616718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19753084 eV energy without entropy = -417.20005303 energy(sigma->0) = -417.19837157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3457 total energy-change (2. order) :-0.6237808E-04 (-0.7746270E-07) number of electron 674.0000015 magnetization -0.0025799 augmentation part 200.1453567 magnetization -0.0018602 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.273959 electrons x Angstroem Tr[quadrupol] -14394.174509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002196 eV added-field ion interaction 23.767877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34905E-03 rms(broyden)= 0.34828E-03 rms(prec ) = 0.50472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 11.5123 6.4543 4.5675 2.5847 2.5847 2.1323 2.1323 1.4770 1.1792 1.1792 1.2288 1.1175 0.7786 0.7786 0.7992 0.7992 0.7405 0.6247 0.6247 0.0546 0.5753 0.4625 0.4435 0.4435 0.3885 0.3590 0.3446 0.1667 0.1678 0.1863 0.1881 0.1999 0.3175 0.3159 0.2975 0.2722 0.2722 0.2548 0.2492 0.2396 0.2415 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.41786301 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.74811303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96615126 PAW double counting = 61614.75329686 -59994.34145751 entropy T*S EENTRO = 0.00252246 eigenvalues EBANDS = -2654.50429706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19759322 eV energy without entropy = -417.20011568 energy(sigma->0) = -417.19843404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3223 total energy-change (2. order) :-0.5701073E-04 (-0.5155479E-07) number of electron 674.0000015 magnetization -0.0025607 augmentation part 200.1453587 magnetization -0.0016857 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.273708 electrons x Angstroem Tr[quadrupol] -14394.218696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002192 eV added-field ion interaction 24.562769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18845E-03 rms(broyden)= 0.18701E-03 rms(prec ) = 0.24923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 11.5029 6.6311 4.6095 2.7066 2.7066 2.1600 2.1600 1.5403 1.5403 1.1405 1.1405 0.9648 0.9648 0.7888 0.7888 0.7830 0.7830 0.6812 0.6256 0.6256 0.5413 0.0515 0.4353 0.4353 0.3899 0.3843 0.3588 0.3444 0.1666 0.1677 0.1825 0.1862 0.1903 0.3196 0.3132 0.2974 0.2723 0.2723 0.2545 0.2384 0.2483 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.21275899 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.79881091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96616586 PAW double counting = 61614.72176641 -59994.30985925 entropy T*S EENTRO = 0.00252417 eigenvalues EBANDS = -2655.24863631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19765023 eV energy without entropy = -417.20017440 energy(sigma->0) = -417.19849162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.2867191E-04 (-0.2867769E-07) number of electron 674.0000015 magnetization -0.0014525 augmentation part 200.1453692 magnetization -0.0006307 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.273801 electrons x Angstroem Tr[quadrupol] -14393.724890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002193 eV added-field ion interaction 14.768122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29363E-03 rms(broyden)= 0.29270E-03 rms(prec ) = 0.39455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 11.4924 6.7264 4.6898 3.0907 2.6834 2.1529 2.1529 1.6498 1.6498 1.0778 1.0778 1.0674 1.0674 0.7976 0.7976 0.8324 0.7966 0.7242 0.6380 0.6380 0.0339 0.5178 0.5178 0.4148 0.4148 0.3906 0.1667 0.1678 0.1823 0.1860 0.1876 0.3626 0.3439 0.3439 0.3221 0.3135 0.2974 0.2722 0.2722 0.2550 0.2479 0.2392 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.41811059 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.85607328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96625027 PAW double counting = 61614.69359846 -59994.28163787 entropy T*S EENTRO = 0.00252487 eigenvalues EBANDS = -2645.39689273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19767890 eV energy without entropy = -417.20020377 energy(sigma->0) = -417.19852053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2698 total energy-change (2. order) :-0.7556802E-05 (-0.1971171E-07) number of electron 674.0000015 magnetization -0.0014525 augmentation part 200.1453692 magnetization -0.0006307 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.273633 electrons x Angstroem Tr[quadrupol] -14393.477942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002190 eV added-field ion interaction 9.860596 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.51058714 Ewald energy TEWEN = 349981.30580749 -Hartree energ DENC = -399798.88206692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96630864 PAW double counting = 61614.69159104 -59994.27964772 entropy T*S EENTRO = 0.00252396 eigenvalues EBANDS = -2640.46342340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19768646 eV energy without entropy = -417.20021042 energy(sigma->0) = -417.19852778 -------------------------------------------------------------------------------------------------------- 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 -74.0318 2 -74.0305 3 -74.0327 4 -74.0293 5 -74.0255 6 -74.0113 7 -74.0294 8 -74.0257 9 -74.0128 10 -74.0266 11 -74.0298 12 -74.0281 13 -74.0123 14 -74.0260 15 -74.0260 16 -74.0105 17 -74.5401 18 -74.5326 19 -74.5405 20 -74.5243 21 -74.5384 22 -74.5248 23 -74.5339 24 -74.5043 25 -74.5389 26 -74.5412 27 -74.5264 28 -74.5109 29 -74.5536 30 -74.5491 31 -74.5070 32 -74.5497 33 -74.5063 34 -74.5004 35 -74.5210 36 -74.5112 37 -74.5086 38 -74.5139 39 -74.5148 40 -74.5082 41 -74.5084 42 -74.5163 43 -74.5141 44 -74.5137 45 -74.5120 46 -74.5180 47 -74.5138 48 -74.5063 49 -74.0426 50 -73.9807 51 -74.3164 52 -73.9887 53 -73.9821 54 -74.0024 55 -73.9768 56 -74.0182 57 -73.9820 58 -73.9822 59 -73.9987 60 -74.0126 61 -74.0112 62 -73.9964 63 -74.0185 64 -74.0110 65 -41.5740 66 -41.5116 67 -40.2174 68 -40.8116 69 -78.2541 70 -77.3556 71 -75.8625 72 -75.6031 73 -94.2486 E-fermi : -0.3431 XC(G=0): -5.1590 alpha+bet : -5.3692 Fermi energy: -0.3431084986 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0773 1.00000 2 -22.0957 1.00000 3 -21.7248 1.00000 4 -19.6951 1.00000 5 -10.7024 1.00000 6 -10.3421 1.00000 7 -9.9728 1.00000 8 -9.7870 1.00000 9 -8.6128 1.00000 10 -8.1425 1.00000 11 -8.1377 1.00000 12 -8.1371 1.00000 13 -8.1335 1.00000 14 -8.1265 1.00000 15 -8.1257 1.00000 16 -7.7395 1.00000 17 -7.4840 1.00000 18 -7.4374 1.00000 19 -7.2261 1.00000 20 -7.2026 1.00000 21 -7.1986 1.00000 22 -7.1322 1.00000 23 -7.0595 1.00000 24 -7.0560 1.00000 25 -7.0550 1.00000 26 -7.0431 1.00000 27 -7.0418 1.00000 28 -7.0408 1.00000 29 -7.0382 1.00000 30 -7.0375 1.00000 31 -6.8603 1.00000 32 -6.5973 1.00000 33 -6.5946 1.00000 34 -6.5865 1.00000 35 -6.3004 1.00000 36 -6.2941 1.00000 37 -6.2932 1.00000 38 -6.2921 1.00000 39 -6.2918 1.00000 40 -6.2903 1.00000 41 -6.2884 1.00000 42 -6.2861 1.00000 43 -6.2857 1.00000 44 -6.2830 1.00000 45 -6.2821 1.00000 46 -6.2805 1.00000 47 -6.2778 1.00000 48 -6.2774 1.00000 49 -6.2733 1.00000 50 -6.1937 1.00000 51 -6.1882 1.00000 52 -6.1849 1.00000 53 -6.1524 1.00000 54 -6.1450 1.00000 55 -6.1343 1.00000 56 -6.1300 1.00000 57 -6.1265 1.00000 58 -6.1229 1.00000 59 -6.0258 1.00000 60 -5.9326 1.00000 61 -5.9287 1.00000 62 -5.9267 1.00000 63 -5.9216 1.00000 64 -5.9147 1.00000 65 -5.8982 1.00000 66 -5.8550 1.00000 67 -5.8115 1.00000 68 -5.8073 1.00000 69 -5.8033 1.00000 70 -5.8015 1.00000 71 -5.8001 1.00000 72 -5.7819 1.00000 73 -5.6771 1.00000 74 -5.4613 1.00000 75 -5.4551 1.00000 76 -5.4529 1.00000 77 -5.4517 1.00000 78 -5.4504 1.00000 79 -5.4475 1.00000 80 -5.3860 1.00000 81 -5.3646 1.00000 82 -5.3596 1.00000 83 -5.3059 1.00000 84 -5.3001 1.00000 85 -5.2967 1.00000 86 -5.2965 1.00000 87 -5.2956 1.00000 88 -5.2726 1.00000 89 -5.2605 1.00000 90 -5.2599 1.00000 91 -5.2554 1.00000 92 -5.2527 1.00000 93 -5.2484 1.00000 94 -5.2454 1.00000 95 -4.9615 1.00000 96 -4.8610 1.00000 97 -4.8494 1.00000 98 -4.8466 1.00000 99 -4.8434 1.00000 100 -4.8379 1.00000 101 -4.8132 1.00000 102 -4.7964 1.00000 103 -4.7954 1.00000 104 -4.7900 1.00000 105 -4.7881 1.00000 106 -4.7855 1.00000 107 -4.7850 1.00000 108 -4.7831 1.00000 109 -4.7786 1.00000 110 -4.7783 1.00000 111 -4.7752 1.00000 112 -4.7711 1.00000 113 -4.7220 1.00000 114 -4.6487 1.00000 115 -4.6442 1.00000 116 -4.6398 1.00000 117 -4.6377 1.00000 118 -4.6355 1.00000 119 -4.5678 1.00000 120 -4.3695 1.00000 121 -4.3594 1.00000 122 -4.3557 1.00000 123 -4.3520 1.00000 124 -4.3481 1.00000 125 -4.3451 1.00000 126 -4.3430 1.00000 127 -4.3409 1.00000 128 -4.3047 1.00000 129 -4.2563 1.00000 130 -4.2519 1.00000 131 -4.2394 1.00000 132 -4.2089 1.00000 133 -4.2041 1.00000 134 -4.1923 1.00000 135 -4.1906 1.00000 136 -4.1869 1.00000 137 -4.1852 1.00000 138 -4.1725 1.00000 139 -4.0652 1.00000 140 -4.0413 1.00000 141 -4.0391 1.00000 142 -4.0338 1.00000 143 -4.0320 1.00000 144 -4.0291 1.00000 145 -4.0248 1.00000 146 -4.0230 1.00000 147 -4.0043 1.00000 148 -3.9897 1.00000 149 -3.9173 1.00000 150 -3.9151 1.00000 151 -3.8160 1.00000 152 -3.8120 1.00000 153 -3.8080 1.00000 154 -3.8045 1.00000 155 -3.8002 1.00000 156 -3.7855 1.00000 157 -3.7367 1.00000 158 -3.7297 1.00000 159 -3.7259 1.00000 160 -3.5757 1.00000 161 -3.5620 1.00000 162 -3.5616 1.00000 163 -3.5591 1.00000 164 -3.5561 1.00000 165 -3.5476 1.00000 166 -3.4828 1.00000 167 -3.4702 1.00000 168 -3.4656 1.00000 169 -3.4628 1.00000 170 -3.4523 1.00000 171 -3.4470 1.00000 172 -3.4435 1.00000 173 -3.4411 1.00000 174 -3.3979 1.00000 175 -3.3943 1.00000 176 -3.3826 1.00000 177 -3.3761 1.00000 178 -3.3722 1.00000 179 -3.3696 1.00000 180 -3.3670 1.00000 181 -3.3659 1.00000 182 -3.3639 1.00000 183 -3.3628 1.00000 184 -3.3608 1.00000 185 -3.3596 1.00000 186 -3.3575 1.00000 187 -3.3546 1.00000 188 -3.3499 1.00000 189 -3.3474 1.00000 190 -3.3458 1.00000 191 -3.3436 1.00000 192 -3.3392 1.00000 193 -3.3227 1.00000 194 -3.2281 1.00000 195 -3.2263 1.00000 196 -3.2181 1.00000 197 -3.2157 1.00000 198 -3.2125 1.00000 199 -3.2090 1.00000 200 -3.1652 1.00000 201 -3.1646 1.00000 202 -3.1568 1.00000 203 -3.1489 1.00000 204 -3.1432 1.00000 205 -3.1221 1.00000 206 -3.1099 1.00000 207 -3.0707 1.00000 208 -3.0684 1.00000 209 -3.0638 1.00000 210 -3.0428 1.00000 211 -3.0407 1.00000 212 -3.0362 1.00000 213 -3.0201 1.00000 214 -3.0018 1.00000 215 -2.9484 1.00000 216 -2.8860 1.00000 217 -2.6664 1.00000 218 -2.6616 1.00000 219 -2.6598 1.00000 220 -2.6589 1.00000 221 -2.6561 1.00000 222 -2.6498 1.00000 223 -2.5818 1.00000 224 -2.5803 1.00000 225 -2.5774 1.00000 226 -2.5751 1.00000 227 -2.5742 1.00000 228 -2.5709 1.00000 229 -2.5487 1.00000 230 -2.5449 1.00000 231 -2.5404 1.00000 232 -2.4759 1.00000 233 -2.4664 1.00000 234 -2.4416 1.00000 235 -2.3967 1.00000 236 -2.3922 1.00000 237 -2.3855 1.00000 238 -2.3849 1.00000 239 -2.3837 1.00000 240 -2.3806 1.00000 241 -2.3713 1.00000 242 -2.3014 1.00000 243 -2.2874 1.00000 244 -2.2827 1.00000 245 -2.2784 1.00000 246 -2.2758 1.00000 247 -2.1836 1.00000 248 -2.0183 1.00000 249 -2.0108 1.00000 250 -2.0080 1.00000 251 -1.9893 1.00000 252 -1.9884 1.00000 253 -1.9869 1.00000 254 -1.9456 1.00000 255 -1.9294 1.00000 256 -1.9244 1.00000 257 -1.9124 1.00000 258 -1.8996 1.00000 259 -1.8958 1.00000 260 -1.8943 1.00000 261 -1.8930 1.00000 262 -1.8671 1.00000 263 -1.8649 1.00000 264 -1.8633 1.00000 265 -1.8612 1.00000 266 -1.8592 1.00000 267 -1.8547 1.00000 268 -1.7523 1.00000 269 -1.7151 1.00000 270 -1.7065 1.00000 271 -1.7051 1.00000 272 -1.6914 1.00000 273 -1.6747 1.00000 274 -1.6728 1.00000 275 -1.6341 1.00000 276 -1.6234 1.00000 277 -1.6184 1.00000 278 -1.6148 1.00000 279 -1.5970 1.00000 280 -1.5783 1.00000 281 -1.5708 1.00000 282 -1.5643 1.00000 283 -1.5606 1.00000 284 -1.5566 1.00000 285 -1.5552 1.00000 286 -1.5481 1.00000 287 -1.5205 1.00000 288 -1.4236 1.00000 289 -1.4231 1.00000 290 -1.4096 1.00000 291 -1.4075 1.00000 292 -1.4037 1.00000 293 -1.4021 1.00000 294 -1.3795 1.00000 295 -1.3099 1.00000 296 -1.3057 1.00000 297 -1.2935 1.00000 298 -1.1148 1.00000 299 -1.1093 1.00000 300 -1.0851 1.00000 301 -0.9161 1.00000 302 -0.9074 1.00000 303 -0.8865 1.00000 304 -0.8806 1.00000 305 -0.8781 1.00000 306 -0.8745 1.00000 307 -0.8305 1.00000 308 -0.8282 1.00000 309 -0.7979 1.00000 310 -0.6898 1.00000 311 -0.6835 1.00000 312 -0.6793 1.00000 313 -0.6742 1.00000 314 -0.6712 1.00000 315 -0.6063 1.00000 316 -0.5772 1.00000 317 -0.5676 1.00000 318 -0.5059 1.00002 319 -0.4819 1.00031 320 -0.4800 1.00038 321 -0.4725 1.00077 322 -0.3751 0.93728 323 -0.3647 0.82993 324 -0.3204 0.15631 325 -0.3174 0.12206 326 -0.3037 0.01312 327 -0.3024 0.00658 328 -0.3012 0.00062 329 -0.2986 -0.00978 330 -0.2983 -0.01077 331 -0.2948 -0.02117 332 -0.2923 -0.02664 333 -0.2917 -0.02779 334 -0.2903 -0.02998 335 -0.2721 -0.03100 336 -0.2575 -0.01806 337 -0.2547 -0.01568 338 -0.2520 -0.01357 339 -0.1013 -0.00000 340 -0.0972 -0.00000 341 -0.0843 -0.00000 342 -0.0763 -0.00000 343 -0.0747 -0.00000 344 -0.0724 -0.00000 345 -0.0683 -0.00000 346 -0.0682 -0.00000 347 -0.0508 -0.00000 348 -0.0494 -0.00000 349 -0.0449 -0.00000 350 -0.0415 -0.00000 351 -0.0387 -0.00000 352 -0.0363 -0.00000 353 0.0979 -0.00000 354 0.2210 -0.00000 355 0.2233 -0.00000 356 0.2280 -0.00000 357 0.2485 -0.00000 358 0.2499 -0.00000 359 0.2603 -0.00000 360 0.3591 -0.00000 361 0.5931 -0.00000 362 0.5975 -0.00000 363 0.6497 -0.00000 364 1.7076 0.00000 365 1.7091 0.00000 366 1.7108 0.00000 367 1.7132 0.00000 368 1.7145 0.00000 369 1.7149 0.00000 370 1.8302 0.00000 371 1.9970 0.00000 372 2.0203 0.00000 373 2.0335 0.00000 374 2.0459 0.00000 375 2.0491 0.00000 376 2.0573 0.00000 377 2.0629 0.00000 378 2.0965 0.00000 379 2.2136 0.00000 380 2.2305 0.00000 381 2.2361 0.00000 382 2.2463 0.00000 383 2.2530 0.00000 384 2.2608 0.00000 385 2.2994 0.00000 386 2.3824 0.00000 387 2.3912 0.00000 388 2.4252 0.00000 389 2.7258 0.00000 390 2.7323 0.00000 391 2.7379 0.00000 392 3.3352 0.00000 393 3.3586 0.00000 394 3.3628 0.00000 395 3.3707 0.00000 396 3.3851 0.00000 397 3.4711 0.00000 398 4.0514 0.00000 399 4.1733 0.00000 400 4.2450 0.00000 401 4.3437 0.00000 402 4.3688 0.00000 403 4.4358 0.00000 404 4.6465 0.00000 405 4.9853 0.00000 406 5.1513 0.00000 407 5.1888 0.00000 408 5.2022 0.00000 409 5.2191 0.00000 410 5.2416 0.00000 411 5.2473 0.00000 412 5.3132 0.00000 413 5.4196 0.00000 414 5.5885 0.00000 415 5.6190 0.00000 416 5.6867 0.00000 417 5.7203 0.00000 418 5.7491 0.00000 419 5.7750 0.00000 420 5.8962 0.00000 421 5.8996 0.00000 422 5.9707 0.00000 423 6.0836 0.00000 424 6.1884 0.00000 425 6.2361 0.00000 426 6.2764 0.00000 427 6.2996 0.00000 428 6.3368 0.00000 429 6.3650 0.00000 430 6.4789 0.00000 431 6.6935 0.00000 432 6.7809 0.00000 433 6.8052 0.00000 434 6.8398 0.00000 435 6.8724 0.00000 436 6.9242 0.00000 437 6.9902 0.00000 438 7.0265 0.00000 439 7.0358 0.00000 440 7.0533 0.00000 441 7.1199 0.00000 442 7.2037 0.00000 443 7.2543 0.00000 444 7.3508 0.00000 445 7.3722 0.00000 446 7.4429 0.00000 447 7.4631 0.00000 448 10.6426 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0772 1.00000 2 -22.0956 1.00000 3 -21.7246 1.00000 4 -19.6950 1.00000 5 -10.7022 1.00000 6 -10.3420 1.00000 7 -9.7882 1.00000 8 -9.7280 1.00000 9 -9.0495 1.00000 10 -8.4419 1.00000 11 -8.4386 1.00000 12 -8.3734 1.00000 13 -7.7828 1.00000 14 -7.6899 1.00000 15 -7.5502 1.00000 16 -7.5478 1.00000 17 -7.4195 1.00000 18 -7.2462 1.00000 19 -7.2344 1.00000 20 -7.2113 1.00000 21 -7.2064 1.00000 22 -7.2016 1.00000 23 -7.0496 1.00000 24 -7.0318 1.00000 25 -6.9780 1.00000 26 -6.9405 1.00000 27 -6.8728 1.00000 28 -6.8690 1.00000 29 -6.8270 1.00000 30 -6.8091 1.00000 31 -6.8006 1.00000 32 -6.7035 1.00000 33 -6.6914 1.00000 34 -6.6611 1.00000 35 -6.5922 1.00000 36 -6.5866 1.00000 37 -6.5691 1.00000 38 -6.4828 1.00000 39 -6.4711 1.00000 40 -6.4670 1.00000 41 -6.4482 1.00000 42 -6.4432 1.00000 43 -6.3411 1.00000 44 -6.3361 1.00000 45 -6.3188 1.00000 46 -6.2802 1.00000 47 -6.2270 1.00000 48 -6.2248 1.00000 49 -6.1680 1.00000 50 -6.1646 1.00000 51 -6.1413 1.00000 52 -6.1322 1.00000 53 -6.1139 1.00000 54 -6.1100 1.00000 55 -6.1017 1.00000 56 -6.0789 1.00000 57 -6.0716 1.00000 58 -6.0696 1.00000 59 -6.0591 1.00000 60 -6.0573 1.00000 61 -6.0538 1.00000 62 -6.0526 1.00000 63 -5.9884 1.00000 64 -5.9706 1.00000 65 -5.9514 1.00000 66 -5.8973 1.00000 67 -5.8963 1.00000 68 -5.8717 1.00000 69 -5.8309 1.00000 70 -5.8016 1.00000 71 -5.7832 1.00000 72 -5.7283 1.00000 73 -5.7210 1.00000 74 -5.7144 1.00000 75 -5.7122 1.00000 76 -5.6441 1.00000 77 -5.6420 1.00000 78 -5.6323 1.00000 79 -5.5177 1.00000 80 -5.5145 1.00000 81 -5.4073 1.00000 82 -5.4013 1.00000 83 -5.3514 1.00000 84 -5.3453 1.00000 85 -5.3151 1.00000 86 -5.2936 1.00000 87 -5.2808 1.00000 88 -5.1920 1.00000 89 -5.1881 1.00000 90 -5.1751 1.00000 91 -5.1703 1.00000 92 -5.1340 1.00000 93 -5.1167 1.00000 94 -5.1099 1.00000 95 -5.0988 1.00000 96 -5.0618 1.00000 97 -5.0097 1.00000 98 -4.9991 1.00000 99 -4.9636 1.00000 100 -4.9390 1.00000 101 -4.9074 1.00000 102 -4.8963 1.00000 103 -4.8827 1.00000 104 -4.8628 1.00000 105 -4.8539 1.00000 106 -4.8341 1.00000 107 -4.8220 1.00000 108 -4.7867 1.00000 109 -4.7359 1.00000 110 -4.7265 1.00000 111 -4.7061 1.00000 112 -4.6823 1.00000 113 -4.6684 1.00000 114 -4.6515 1.00000 115 -4.6161 1.00000 116 -4.6020 1.00000 117 -4.5718 1.00000 118 -4.4780 1.00000 119 -4.4757 1.00000 120 -4.4478 1.00000 121 -4.4365 1.00000 122 -4.4235 1.00000 123 -4.3614 1.00000 124 -4.3539 1.00000 125 -4.2767 1.00000 126 -4.2702 1.00000 127 -4.2643 1.00000 128 -4.2618 1.00000 129 -4.2400 1.00000 130 -4.2356 1.00000 131 -4.1710 1.00000 132 -4.1651 1.00000 133 -4.1633 1.00000 134 -4.1557 1.00000 135 -4.1450 1.00000 136 -4.1085 1.00000 137 -4.1019 1.00000 138 -4.0897 1.00000 139 -4.0755 1.00000 140 -4.0702 1.00000 141 -4.0465 1.00000 142 -4.0361 1.00000 143 -4.0255 1.00000 144 -3.9935 1.00000 145 -3.9674 1.00000 146 -3.9549 1.00000 147 -3.8789 1.00000 148 -3.8674 1.00000 149 -3.8605 1.00000 150 -3.8561 1.00000 151 -3.8477 1.00000 152 -3.8443 1.00000 153 -3.8196 1.00000 154 -3.7807 1.00000 155 -3.7774 1.00000 156 -3.7496 1.00000 157 -3.7291 1.00000 158 -3.7237 1.00000 159 -3.7126 1.00000 160 -3.7042 1.00000 161 -3.6691 1.00000 162 -3.6604 1.00000 163 -3.6564 1.00000 164 -3.6458 1.00000 165 -3.6430 1.00000 166 -3.6301 1.00000 167 -3.6037 1.00000 168 -3.5962 1.00000 169 -3.5933 1.00000 170 -3.5454 1.00000 171 -3.5389 1.00000 172 -3.5215 1.00000 173 -3.5128 1.00000 174 -3.5036 1.00000 175 -3.4954 1.00000 176 -3.4754 1.00000 177 -3.4702 1.00000 178 -3.4632 1.00000 179 -3.4528 1.00000 180 -3.4481 1.00000 181 -3.3943 1.00000 182 -3.3818 1.00000 183 -3.3602 1.00000 184 -3.3494 1.00000 185 -3.3382 1.00000 186 -3.3333 1.00000 187 -3.3210 1.00000 188 -3.3158 1.00000 189 -3.3039 1.00000 190 -3.3009 1.00000 191 -3.2946 1.00000 192 -3.2856 1.00000 193 -3.2685 1.00000 194 -3.2663 1.00000 195 -3.2511 1.00000 196 -3.2362 1.00000 197 -3.2093 1.00000 198 -3.1901 1.00000 199 -3.1107 1.00000 200 -3.0903 1.00000 201 -3.0727 1.00000 202 -3.0123 1.00000 203 -3.0055 1.00000 204 -2.9947 1.00000 205 -2.9875 1.00000 206 -2.9781 1.00000 207 -2.9639 1.00000 208 -2.8958 1.00000 209 -2.8861 1.00000 210 -2.8722 1.00000 211 -2.8706 1.00000 212 -2.8652 1.00000 213 -2.8584 1.00000 214 -2.7201 1.00000 215 -2.7125 1.00000 216 -2.7053 1.00000 217 -2.6988 1.00000 218 -2.6800 1.00000 219 -2.6631 1.00000 220 -2.5477 1.00000 221 -2.5389 1.00000 222 -2.5337 1.00000 223 -2.5299 1.00000 224 -2.5228 1.00000 225 -2.5190 1.00000 226 -2.5154 1.00000 227 -2.5093 1.00000 228 -2.5083 1.00000 229 -2.5025 1.00000 230 -2.4944 1.00000 231 -2.4692 1.00000 232 -2.4411 1.00000 233 -2.4344 1.00000 234 -2.4225 1.00000 235 -2.4156 1.00000 236 -2.3866 1.00000 237 -2.3356 1.00000 238 -2.3285 1.00000 239 -2.3199 1.00000 240 -2.3108 1.00000 241 -2.2767 1.00000 242 -2.2532 1.00000 243 -2.2494 1.00000 244 -2.1912 1.00000 245 -2.1447 1.00000 246 -2.1213 1.00000 247 -2.1181 1.00000 248 -2.0844 1.00000 249 -2.0681 1.00000 250 -2.0497 1.00000 251 -2.0457 1.00000 252 -1.9566 1.00000 253 -1.9485 1.00000 254 -1.9391 1.00000 255 -1.9257 1.00000 256 -1.8704 1.00000 257 -1.8629 1.00000 258 -1.8056 1.00000 259 -1.7490 1.00000 260 -1.7449 1.00000 261 -1.7375 1.00000 262 -1.7291 1.00000 263 -1.7191 1.00000 264 -1.7092 1.00000 265 -1.6984 1.00000 266 -1.6699 1.00000 267 -1.6366 1.00000 268 -1.5739 1.00000 269 -1.5619 1.00000 270 -1.5495 1.00000 271 -1.5477 1.00000 272 -1.5381 1.00000 273 -1.5295 1.00000 274 -1.4886 1.00000 275 -1.4819 1.00000 276 -1.4618 1.00000 277 -1.4548 1.00000 278 -1.4510 1.00000 279 -1.4460 1.00000 280 -1.4425 1.00000 281 -1.4217 1.00000 282 -1.4099 1.00000 283 -1.4018 1.00000 284 -1.3810 1.00000 285 -1.3565 1.00000 286 -1.3451 1.00000 287 -1.3316 1.00000 288 -1.2945 1.00000 289 -1.2785 1.00000 290 -1.2583 1.00000 291 -1.2542 1.00000 292 -1.2032 1.00000 293 -1.1950 1.00000 294 -1.1906 1.00000 295 -1.1892 1.00000 296 -1.1658 1.00000 297 -1.1336 1.00000 298 -1.0327 1.00000 299 -1.0192 1.00000 300 -0.9971 1.00000 301 -0.9820 1.00000 302 -0.9696 1.00000 303 -0.9642 1.00000 304 -0.9441 1.00000 305 -0.9201 1.00000 306 -0.8999 1.00000 307 -0.8606 1.00000 308 -0.8540 1.00000 309 -0.8343 1.00000 310 -0.7917 1.00000 311 -0.7817 1.00000 312 -0.7798 1.00000 313 -0.7570 1.00000 314 -0.7301 1.00000 315 -0.7126 1.00000 316 -0.7099 1.00000 317 -0.6643 1.00000 318 -0.6588 1.00000 319 -0.6506 1.00000 320 -0.6450 1.00000 321 -0.6016 1.00000 322 -0.5948 1.00000 323 -0.5629 1.00000 324 -0.5515 1.00000 325 -0.5332 1.00000 326 -0.5285 1.00000 327 -0.5250 1.00000 328 -0.5198 1.00000 329 -0.5116 1.00001 330 -0.4837 1.00026 331 -0.4799 1.00038 332 -0.4713 1.00086 333 -0.4694 1.00103 334 -0.4514 1.00450 335 -0.4480 1.00577 336 -0.4006 1.03451 337 -0.3633 0.81218 338 -0.3402 0.45111 339 -0.3311 0.30318 340 -0.3190 0.14013 341 -0.2791 -0.03502 342 -0.2748 -0.03296 343 -0.2684 -0.02789 344 -0.2676 -0.02718 345 -0.2574 -0.01796 346 -0.2545 -0.01551 347 -0.2364 -0.00506 348 -0.2354 -0.00470 349 -0.1105 -0.00000 350 -0.0839 -0.00000 351 -0.0763 -0.00000 352 -0.0382 -0.00000 353 -0.0290 -0.00000 354 -0.0133 -0.00000 355 -0.0060 -0.00000 356 0.0007 -0.00000 357 0.1965 -0.00000 358 0.3063 -0.00000 359 0.3225 -0.00000 360 0.3251 -0.00000 361 0.4350 -0.00000 362 0.4825 -0.00000 363 0.4965 -0.00000 364 0.5052 -0.00000 365 0.6049 -0.00000 366 1.1436 0.00000 367 1.2526 0.00000 368 1.2604 0.00000 369 1.3322 0.00000 370 1.4455 0.00000 371 1.5383 0.00000 372 1.5878 0.00000 373 1.6275 0.00000 374 1.6296 0.00000 375 1.7208 0.00000 376 1.8188 0.00000 377 1.9501 0.00000 378 1.9625 0.00000 379 2.0131 0.00000 380 2.1298 0.00000 381 2.1444 0.00000 382 2.6171 0.00000 383 2.6362 0.00000 384 2.6537 0.00000 385 2.6872 0.00000 386 2.8379 0.00000 387 2.9661 0.00000 388 3.1720 0.00000 389 3.1737 0.00000 390 3.2131 0.00000 391 3.2368 0.00000 392 3.6466 0.00000 393 3.6837 0.00000 394 3.7696 0.00000 395 3.8379 0.00000 396 3.9095 0.00000 397 3.9533 0.00000 398 3.9806 0.00000 399 4.0980 0.00000 400 4.1182 0.00000 401 4.5517 0.00000 402 4.8615 0.00000 403 4.9051 0.00000 404 4.9139 0.00000 405 5.0049 0.00000 406 5.0923 0.00000 407 5.1337 0.00000 408 5.2338 0.00000 409 5.2941 0.00000 410 5.3252 0.00000 411 5.3346 0.00000 412 5.4083 0.00000 413 5.5818 0.00000 414 5.6165 0.00000 415 5.6548 0.00000 416 5.7267 0.00000 417 5.7929 0.00000 418 5.8050 0.00000 419 5.8265 0.00000 420 5.8427 0.00000 421 5.8466 0.00000 422 5.8581 0.00000 423 5.9052 0.00000 424 5.9463 0.00000 425 5.9823 0.00000 426 6.0270 0.00000 427 6.1350 0.00000 428 6.2079 0.00000 429 6.3697 0.00000 430 6.3961 0.00000 431 6.4322 0.00000 432 6.5134 0.00000 433 6.5725 0.00000 434 6.5830 0.00000 435 6.6130 0.00000 436 6.6469 0.00000 437 6.6560 0.00000 438 6.6879 0.00000 439 6.7402 0.00000 440 6.7700 0.00000 441 6.7951 0.00000 442 6.8104 0.00000 443 6.8651 0.00000 444 6.9361 0.00000 445 7.0523 0.00000 446 7.1187 0.00000 447 7.1757 0.00000 448 7.3015 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0773 1.00000 2 -22.0956 1.00000 3 -21.7247 1.00000 4 -19.6951 1.00000 5 -10.7023 1.00000 6 -10.3419 1.00000 7 -9.7876 1.00000 8 -9.7285 1.00000 9 -9.0498 1.00000 10 -8.4422 1.00000 11 -8.4380 1.00000 12 -8.3734 1.00000 13 -7.7790 1.00000 14 -7.6959 1.00000 15 -7.5495 1.00000 16 -7.5473 1.00000 17 -7.4217 1.00000 18 -7.2459 1.00000 19 -7.2332 1.00000 20 -7.2126 1.00000 21 -7.2070 1.00000 22 -7.2003 1.00000 23 -7.0468 1.00000 24 -7.0312 1.00000 25 -6.9781 1.00000 26 -6.9415 1.00000 27 -6.8731 1.00000 28 -6.8686 1.00000 29 -6.8270 1.00000 30 -6.8087 1.00000 31 -6.8001 1.00000 32 -6.7040 1.00000 33 -6.6924 1.00000 34 -6.6617 1.00000 35 -6.5926 1.00000 36 -6.5866 1.00000 37 -6.5714 1.00000 38 -6.4835 1.00000 39 -6.4712 1.00000 40 -6.4667 1.00000 41 -6.4489 1.00000 42 -6.4422 1.00000 43 -6.3431 1.00000 44 -6.3357 1.00000 45 -6.3188 1.00000 46 -6.2798 1.00000 47 -6.2258 1.00000 48 -6.2223 1.00000 49 -6.1675 1.00000 50 -6.1626 1.00000 51 -6.1408 1.00000 52 -6.1320 1.00000 53 -6.1138 1.00000 54 -6.1100 1.00000 55 -6.1016 1.00000 56 -6.0803 1.00000 57 -6.0703 1.00000 58 -6.0681 1.00000 59 -6.0615 1.00000 60 -6.0554 1.00000 61 -6.0526 1.00000 62 -6.0493 1.00000 63 -5.9902 1.00000 64 -5.9693 1.00000 65 -5.9560 1.00000 66 -5.8980 1.00000 67 -5.8957 1.00000 68 -5.8711 1.00000 69 -5.8314 1.00000 70 -5.7996 1.00000 71 -5.7834 1.00000 72 -5.7267 1.00000 73 -5.7233 1.00000 74 -5.7142 1.00000 75 -5.7115 1.00000 76 -5.6447 1.00000 77 -5.6423 1.00000 78 -5.6316 1.00000 79 -5.5189 1.00000 80 -5.5149 1.00000 81 -5.4055 1.00000 82 -5.4031 1.00000 83 -5.3492 1.00000 84 -5.3452 1.00000 85 -5.3091 1.00000 86 -5.2942 1.00000 87 -5.2880 1.00000 88 -5.1927 1.00000 89 -5.1884 1.00000 90 -5.1761 1.00000 91 -5.1697 1.00000 92 -5.1257 1.00000 93 -5.1177 1.00000 94 -5.1002 1.00000 95 -5.0981 1.00000 96 -5.0824 1.00000 97 -5.0049 1.00000 98 -4.9978 1.00000 99 -4.9550 1.00000 100 -4.9393 1.00000 101 -4.9265 1.00000 102 -4.8993 1.00000 103 -4.8779 1.00000 104 -4.8601 1.00000 105 -4.8565 1.00000 106 -4.8400 1.00000 107 -4.8231 1.00000 108 -4.7629 1.00000 109 -4.7318 1.00000 110 -4.7278 1.00000 111 -4.7062 1.00000 112 -4.6913 1.00000 113 -4.6726 1.00000 114 -4.6480 1.00000 115 -4.6181 1.00000 116 -4.6076 1.00000 117 -4.5743 1.00000 118 -4.4785 1.00000 119 -4.4755 1.00000 120 -4.4616 1.00000 121 -4.4370 1.00000 122 -4.4208 1.00000 123 -4.3600 1.00000 124 -4.3442 1.00000 125 -4.2759 1.00000 126 -4.2721 1.00000 127 -4.2629 1.00000 128 -4.2512 1.00000 129 -4.2400 1.00000 130 -4.2296 1.00000 131 -4.1748 1.00000 132 -4.1639 1.00000 133 -4.1602 1.00000 134 -4.1576 1.00000 135 -4.1420 1.00000 136 -4.1070 1.00000 137 -4.1047 1.00000 138 -4.0902 1.00000 139 -4.0809 1.00000 140 -4.0602 1.00000 141 -4.0560 1.00000 142 -4.0386 1.00000 143 -4.0197 1.00000 144 -3.9810 1.00000 145 -3.9724 1.00000 146 -3.9587 1.00000 147 -3.8780 1.00000 148 -3.8681 1.00000 149 -3.8586 1.00000 150 -3.8533 1.00000 151 -3.8482 1.00000 152 -3.8461 1.00000 153 -3.8176 1.00000 154 -3.7787 1.00000 155 -3.7776 1.00000 156 -3.7510 1.00000 157 -3.7299 1.00000 158 -3.7252 1.00000 159 -3.7128 1.00000 160 -3.7050 1.00000 161 -3.6733 1.00000 162 -3.6622 1.00000 163 -3.6570 1.00000 164 -3.6495 1.00000 165 -3.6410 1.00000 166 -3.6318 1.00000 167 -3.6090 1.00000 168 -3.6009 1.00000 169 -3.5953 1.00000 170 -3.5457 1.00000 171 -3.5400 1.00000 172 -3.5205 1.00000 173 -3.5127 1.00000 174 -3.5044 1.00000 175 -3.4995 1.00000 176 -3.4785 1.00000 177 -3.4764 1.00000 178 -3.4645 1.00000 179 -3.4564 1.00000 180 -3.4485 1.00000 181 -3.3926 1.00000 182 -3.3812 1.00000 183 -3.3607 1.00000 184 -3.3464 1.00000 185 -3.3426 1.00000 186 -3.3334 1.00000 187 -3.3200 1.00000 188 -3.3157 1.00000 189 -3.3021 1.00000 190 -3.2956 1.00000 191 -3.2906 1.00000 192 -3.2798 1.00000 193 -3.2699 1.00000 194 -3.2642 1.00000 195 -3.2513 1.00000 196 -3.2402 1.00000 197 -3.2071 1.00000 198 -3.1897 1.00000 199 -3.1053 1.00000 200 -3.0883 1.00000 201 -3.0821 1.00000 202 -3.0139 1.00000 203 -3.0033 1.00000 204 -2.9992 1.00000 205 -2.9866 1.00000 206 -2.9801 1.00000 207 -2.9540 1.00000 208 -2.8977 1.00000 209 -2.8884 1.00000 210 -2.8725 1.00000 211 -2.8685 1.00000 212 -2.8616 1.00000 213 -2.8518 1.00000 214 -2.7216 1.00000 215 -2.7131 1.00000 216 -2.7050 1.00000 217 -2.7006 1.00000 218 -2.6881 1.00000 219 -2.6614 1.00000 220 -2.5480 1.00000 221 -2.5407 1.00000 222 -2.5358 1.00000 223 -2.5299 1.00000 224 -2.5222 1.00000 225 -2.5179 1.00000 226 -2.5151 1.00000 227 -2.5132 1.00000 228 -2.5107 1.00000 229 -2.5071 1.00000 230 -2.4870 1.00000 231 -2.4703 1.00000 232 -2.4432 1.00000 233 -2.4322 1.00000 234 -2.4227 1.00000 235 -2.4138 1.00000 236 -2.3869 1.00000 237 -2.3306 1.00000 238 -2.3259 1.00000 239 -2.3222 1.00000 240 -2.3199 1.00000 241 -2.2716 1.00000 242 -2.2529 1.00000 243 -2.2395 1.00000 244 -2.1865 1.00000 245 -2.1459 1.00000 246 -2.1246 1.00000 247 -2.1204 1.00000 248 -2.0803 1.00000 249 -2.0685 1.00000 250 -2.0495 1.00000 251 -2.0442 1.00000 252 -1.9543 1.00000 253 -1.9482 1.00000 254 -1.9455 1.00000 255 -1.9259 1.00000 256 -1.8677 1.00000 257 -1.8630 1.00000 258 -1.8040 1.00000 259 -1.7551 1.00000 260 -1.7439 1.00000 261 -1.7360 1.00000 262 -1.7308 1.00000 263 -1.7170 1.00000 264 -1.7088 1.00000 265 -1.6947 1.00000 266 -1.6707 1.00000 267 -1.6390 1.00000 268 -1.5760 1.00000 269 -1.5579 1.00000 270 -1.5506 1.00000 271 -1.5464 1.00000 272 -1.5369 1.00000 273 -1.5324 1.00000 274 -1.4880 1.00000 275 -1.4806 1.00000 276 -1.4655 1.00000 277 -1.4575 1.00000 278 -1.4515 1.00000 279 -1.4442 1.00000 280 -1.4409 1.00000 281 -1.4224 1.00000 282 -1.4102 1.00000 283 -1.4052 1.00000 284 -1.3793 1.00000 285 -1.3572 1.00000 286 -1.3438 1.00000 287 -1.3341 1.00000 288 -1.2963 1.00000 289 -1.2735 1.00000 290 -1.2584 1.00000 291 -1.2541 1.00000 292 -1.2010 1.00000 293 -1.1958 1.00000 294 -1.1899 1.00000 295 -1.1890 1.00000 296 -1.1658 1.00000 297 -1.1352 1.00000 298 -1.0323 1.00000 299 -1.0195 1.00000 300 -0.9933 1.00000 301 -0.9829 1.00000 302 -0.9679 1.00000 303 -0.9655 1.00000 304 -0.9460 1.00000 305 -0.9217 1.00000 306 -0.8983 1.00000 307 -0.8650 1.00000 308 -0.8552 1.00000 309 -0.8337 1.00000 310 -0.7925 1.00000 311 -0.7809 1.00000 312 -0.7796 1.00000 313 -0.7562 1.00000 314 -0.7306 1.00000 315 -0.7135 1.00000 316 -0.7078 1.00000 317 -0.6629 1.00000 318 -0.6595 1.00000 319 -0.6506 1.00000 320 -0.6471 1.00000 321 -0.6024 1.00000 322 -0.5938 1.00000 323 -0.5623 1.00000 324 -0.5548 1.00000 325 -0.5334 1.00000 326 -0.5289 1.00000 327 -0.5238 1.00000 328 -0.5211 1.00000 329 -0.5118 1.00001 330 -0.4816 1.00032 331 -0.4789 1.00042 332 -0.4726 1.00077 333 -0.4695 1.00102 334 -0.4500 1.00498 335 -0.4449 1.00710 336 -0.3994 1.03371 337 -0.3606 0.77710 338 -0.3380 0.41380 339 -0.3293 0.27595 340 -0.3170 0.11763 341 -0.2783 -0.03473 342 -0.2740 -0.03237 343 -0.2677 -0.02733 344 -0.2652 -0.02504 345 -0.2582 -0.01863 346 -0.2533 -0.01459 347 -0.2372 -0.00537 348 -0.2344 -0.00437 349 -0.1097 -0.00000 350 -0.0839 -0.00000 351 -0.0771 -0.00000 352 -0.0409 -0.00000 353 -0.0313 -0.00000 354 -0.0151 -0.00000 355 -0.0063 -0.00000 356 -0.0001 -0.00000 357 0.1999 -0.00000 358 0.3072 -0.00000 359 0.3219 -0.00000 360 0.3253 -0.00000 361 0.4330 -0.00000 362 0.4833 -0.00000 363 0.4956 -0.00000 364 0.5079 -0.00000 365 0.6059 -0.00000 366 1.1406 0.00000 367 1.2528 0.00000 368 1.2606 0.00000 369 1.3374 0.00000 370 1.4403 0.00000 371 1.5365 0.00000 372 1.5831 0.00000 373 1.6276 0.00000 374 1.6293 0.00000 375 1.7199 0.00000 376 1.8262 0.00000 377 1.9499 0.00000 378 1.9589 0.00000 379 2.0113 0.00000 380 2.1319 0.00000 381 2.1400 0.00000 382 2.6185 0.00000 383 2.6383 0.00000 384 2.6449 0.00000 385 2.6938 0.00000 386 2.8438 0.00000 387 2.9447 0.00000 388 3.1727 0.00000 389 3.1741 0.00000 390 3.2116 0.00000 391 3.2403 0.00000 392 3.6387 0.00000 393 3.6858 0.00000 394 3.7979 0.00000 395 3.8361 0.00000 396 3.8943 0.00000 397 3.9520 0.00000 398 3.9974 0.00000 399 4.1004 0.00000 400 4.1145 0.00000 401 4.5187 0.00000 402 4.8915 0.00000 403 4.9056 0.00000 404 4.9146 0.00000 405 4.9811 0.00000 406 5.1015 0.00000 407 5.1154 0.00000 408 5.2624 0.00000 409 5.3124 0.00000 410 5.3196 0.00000 411 5.3602 0.00000 412 5.4092 0.00000 413 5.5793 0.00000 414 5.6027 0.00000 415 5.6602 0.00000 416 5.7169 0.00000 417 5.7835 0.00000 418 5.8238 0.00000 419 5.8383 0.00000 420 5.8411 0.00000 421 5.8506 0.00000 422 5.8674 0.00000 423 5.9064 0.00000 424 5.9537 0.00000 425 5.9724 0.00000 426 6.0094 0.00000 427 6.1118 0.00000 428 6.1979 0.00000 429 6.3351 0.00000 430 6.3871 0.00000 431 6.4630 0.00000 432 6.4801 0.00000 433 6.5451 0.00000 434 6.6017 0.00000 435 6.6271 0.00000 436 6.6399 0.00000 437 6.6698 0.00000 438 6.7030 0.00000 439 6.7258 0.00000 440 6.7572 0.00000 441 6.7811 0.00000 442 6.8201 0.00000 443 6.8774 0.00000 444 6.9749 0.00000 445 7.0592 0.00000 446 7.1012 0.00000 447 7.1860 0.00000 448 7.2561 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0772 1.00000 2 -22.0956 1.00000 3 -21.7247 1.00000 4 -19.6951 1.00000 5 -10.7024 1.00000 6 -10.3420 1.00000 7 -9.7878 1.00000 8 -9.7285 1.00000 9 -9.0504 1.00000 10 -8.4399 1.00000 11 -8.4383 1.00000 12 -8.3739 1.00000 13 -7.7861 1.00000 14 -7.6863 1.00000 15 -7.5504 1.00000 16 -7.5455 1.00000 17 -7.4226 1.00000 18 -7.2472 1.00000 19 -7.2352 1.00000 20 -7.2128 1.00000 21 -7.2103 1.00000 22 -7.1999 1.00000 23 -7.0544 1.00000 24 -7.0285 1.00000 25 -6.9772 1.00000 26 -6.9384 1.00000 27 -6.8716 1.00000 28 -6.8705 1.00000 29 -6.8282 1.00000 30 -6.8070 1.00000 31 -6.7970 1.00000 32 -6.7048 1.00000 33 -6.6938 1.00000 34 -6.6611 1.00000 35 -6.5902 1.00000 36 -6.5866 1.00000 37 -6.5708 1.00000 38 -6.4796 1.00000 39 -6.4709 1.00000 40 -6.4698 1.00000 41 -6.4496 1.00000 42 -6.4468 1.00000 43 -6.3409 1.00000 44 -6.3385 1.00000 45 -6.3187 1.00000 46 -6.2796 1.00000 47 -6.2258 1.00000 48 -6.2233 1.00000 49 -6.1607 1.00000 50 -6.1589 1.00000 51 -6.1417 1.00000 52 -6.1299 1.00000 53 -6.1136 1.00000 54 -6.1101 1.00000 55 -6.0992 1.00000 56 -6.0813 1.00000 57 -6.0741 1.00000 58 -6.0678 1.00000 59 -6.0610 1.00000 60 -6.0546 1.00000 61 -6.0537 1.00000 62 -6.0506 1.00000 63 -5.9854 1.00000 64 -5.9722 1.00000 65 -5.9500 1.00000 66 -5.8979 1.00000 67 -5.8960 1.00000 68 -5.8723 1.00000 69 -5.8339 1.00000 70 -5.7999 1.00000 71 -5.7836 1.00000 72 -5.7234 1.00000 73 -5.7223 1.00000 74 -5.7141 1.00000 75 -5.7121 1.00000 76 -5.6465 1.00000 77 -5.6431 1.00000 78 -5.6331 1.00000 79 -5.5153 1.00000 80 -5.5135 1.00000 81 -5.4064 1.00000 82 -5.4011 1.00000 83 -5.3601 1.00000 84 -5.3489 1.00000 85 -5.3115 1.00000 86 -5.2948 1.00000 87 -5.2805 1.00000 88 -5.1969 1.00000 89 -5.1882 1.00000 90 -5.1787 1.00000 91 -5.1739 1.00000 92 -5.1304 1.00000 93 -5.1212 1.00000 94 -5.1057 1.00000 95 -5.0968 1.00000 96 -5.0615 1.00000 97 -5.0161 1.00000 98 -5.0026 1.00000 99 -4.9625 1.00000 100 -4.9418 1.00000 101 -4.8980 1.00000 102 -4.8854 1.00000 103 -4.8770 1.00000 104 -4.8590 1.00000 105 -4.8541 1.00000 106 -4.8318 1.00000 107 -4.8240 1.00000 108 -4.7880 1.00000 109 -4.7347 1.00000 110 -4.7264 1.00000 111 -4.7078 1.00000 112 -4.7016 1.00000 113 -4.6729 1.00000 114 -4.6490 1.00000 115 -4.6186 1.00000 116 -4.5980 1.00000 117 -4.5632 1.00000 118 -4.4814 1.00000 119 -4.4782 1.00000 120 -4.4712 1.00000 121 -4.4352 1.00000 122 -4.4236 1.00000 123 -4.3558 1.00000 124 -4.3362 1.00000 125 -4.2766 1.00000 126 -4.2679 1.00000 127 -4.2601 1.00000 128 -4.2542 1.00000 129 -4.2404 1.00000 130 -4.2248 1.00000 131 -4.1653 1.00000 132 -4.1643 1.00000 133 -4.1597 1.00000 134 -4.1514 1.00000 135 -4.1472 1.00000 136 -4.1039 1.00000 137 -4.0965 1.00000 138 -4.0913 1.00000 139 -4.0835 1.00000 140 -4.0693 1.00000 141 -4.0532 1.00000 142 -4.0396 1.00000 143 -4.0244 1.00000 144 -4.0000 1.00000 145 -3.9731 1.00000 146 -3.9633 1.00000 147 -3.8773 1.00000 148 -3.8650 1.00000 149 -3.8586 1.00000 150 -3.8553 1.00000 151 -3.8474 1.00000 152 -3.8384 1.00000 153 -3.8178 1.00000 154 -3.7766 1.00000 155 -3.7698 1.00000 156 -3.7516 1.00000 157 -3.7344 1.00000 158 -3.7309 1.00000 159 -3.7120 1.00000 160 -3.7016 1.00000 161 -3.6787 1.00000 162 -3.6648 1.00000 163 -3.6597 1.00000 164 -3.6520 1.00000 165 -3.6444 1.00000 166 -3.6343 1.00000 167 -3.6182 1.00000 168 -3.6055 1.00000 169 -3.5956 1.00000 170 -3.5494 1.00000 171 -3.5432 1.00000 172 -3.5241 1.00000 173 -3.5158 1.00000 174 -3.5029 1.00000 175 -3.4969 1.00000 176 -3.4838 1.00000 177 -3.4789 1.00000 178 -3.4678 1.00000 179 -3.4574 1.00000 180 -3.4482 1.00000 181 -3.3917 1.00000 182 -3.3834 1.00000 183 -3.3625 1.00000 184 -3.3423 1.00000 185 -3.3357 1.00000 186 -3.3329 1.00000 187 -3.3205 1.00000 188 -3.3064 1.00000 189 -3.3013 1.00000 190 -3.2983 1.00000 191 -3.2812 1.00000 192 -3.2715 1.00000 193 -3.2652 1.00000 194 -3.2602 1.00000 195 -3.2506 1.00000 196 -3.2400 1.00000 197 -3.2143 1.00000 198 -3.1893 1.00000 199 -3.0959 1.00000 200 -3.0924 1.00000 201 -3.0779 1.00000 202 -3.0119 1.00000 203 -3.0072 1.00000 204 -3.0010 1.00000 205 -2.9835 1.00000 206 -2.9764 1.00000 207 -2.9637 1.00000 208 -2.8933 1.00000 209 -2.8904 1.00000 210 -2.8748 1.00000 211 -2.8724 1.00000 212 -2.8677 1.00000 213 -2.8517 1.00000 214 -2.7208 1.00000 215 -2.7156 1.00000 216 -2.7046 1.00000 217 -2.6998 1.00000 218 -2.6941 1.00000 219 -2.6497 1.00000 220 -2.5546 1.00000 221 -2.5417 1.00000 222 -2.5306 1.00000 223 -2.5281 1.00000 224 -2.5209 1.00000 225 -2.5177 1.00000 226 -2.5149 1.00000 227 -2.5134 1.00000 228 -2.5084 1.00000 229 -2.5065 1.00000 230 -2.4833 1.00000 231 -2.4717 1.00000 232 -2.4391 1.00000 233 -2.4304 1.00000 234 -2.4215 1.00000 235 -2.4119 1.00000 236 -2.3864 1.00000 237 -2.3347 1.00000 238 -2.3282 1.00000 239 -2.3223 1.00000 240 -2.3187 1.00000 241 -2.2722 1.00000 242 -2.2485 1.00000 243 -2.2407 1.00000 244 -2.1877 1.00000 245 -2.1478 1.00000 246 -2.1250 1.00000 247 -2.1174 1.00000 248 -2.0710 1.00000 249 -2.0673 1.00000 250 -2.0571 1.00000 251 -2.0424 1.00000 252 -1.9531 1.00000 253 -1.9514 1.00000 254 -1.9425 1.00000 255 -1.9262 1.00000 256 -1.8670 1.00000 257 -1.8609 1.00000 258 -1.7988 1.00000 259 -1.7576 1.00000 260 -1.7487 1.00000 261 -1.7438 1.00000 262 -1.7268 1.00000 263 -1.7222 1.00000 264 -1.7074 1.00000 265 -1.6991 1.00000 266 -1.6707 1.00000 267 -1.6305 1.00000 268 -1.5678 1.00000 269 -1.5616 1.00000 270 -1.5550 1.00000 271 -1.5471 1.00000 272 -1.5426 1.00000 273 -1.5375 1.00000 274 -1.4852 1.00000 275 -1.4805 1.00000 276 -1.4637 1.00000 277 -1.4526 1.00000 278 -1.4506 1.00000 279 -1.4450 1.00000 280 -1.4401 1.00000 281 -1.4189 1.00000 282 -1.4115 1.00000 283 -1.4053 1.00000 284 -1.3787 1.00000 285 -1.3569 1.00000 286 -1.3435 1.00000 287 -1.3339 1.00000 288 -1.2974 1.00000 289 -1.2788 1.00000 290 -1.2574 1.00000 291 -1.2553 1.00000 292 -1.2007 1.00000 293 -1.1948 1.00000 294 -1.1898 1.00000 295 -1.1869 1.00000 296 -1.1661 1.00000 297 -1.1336 1.00000 298 -1.0318 1.00000 299 -1.0206 1.00000 300 -0.9993 1.00000 301 -0.9817 1.00000 302 -0.9680 1.00000 303 -0.9657 1.00000 304 -0.9386 1.00000 305 -0.9209 1.00000 306 -0.9005 1.00000 307 -0.8652 1.00000 308 -0.8530 1.00000 309 -0.8336 1.00000 310 -0.7926 1.00000 311 -0.7803 1.00000 312 -0.7794 1.00000 313 -0.7570 1.00000 314 -0.7314 1.00000 315 -0.7137 1.00000 316 -0.7105 1.00000 317 -0.6612 1.00000 318 -0.6578 1.00000 319 -0.6538 1.00000 320 -0.6483 1.00000 321 -0.6026 1.00000 322 -0.5945 1.00000 323 -0.5632 1.00000 324 -0.5538 1.00000 325 -0.5377 1.00000 326 -0.5298 1.00000 327 -0.5265 1.00000 328 -0.5204 1.00000 329 -0.5099 1.00001 330 -0.4819 1.00031 331 -0.4764 1.00053 332 -0.4711 1.00088 333 -0.4695 1.00102 334 -0.4492 1.00529 335 -0.4446 1.00725 336 -0.4011 1.03473 337 -0.3564 0.71631 338 -0.3356 0.37395 339 -0.3241 0.20223 340 -0.3190 0.14036 341 -0.2764 -0.03388 342 -0.2692 -0.02862 343 -0.2661 -0.02581 344 -0.2635 -0.02344 345 -0.2556 -0.01642 346 -0.2495 -0.01184 347 -0.2371 -0.00531 348 -0.2339 -0.00420 349 -0.1071 -0.00000 350 -0.0840 -0.00000 351 -0.0702 -0.00000 352 -0.0482 -0.00000 353 -0.0344 -0.00000 354 -0.0197 -0.00000 355 -0.0066 -0.00000 356 -0.0051 -0.00000 357 0.1986 -0.00000 358 0.3123 -0.00000 359 0.3227 -0.00000 360 0.3251 -0.00000 361 0.4281 -0.00000 362 0.4784 -0.00000 363 0.4960 -0.00000 364 0.5065 -0.00000 365 0.6054 -0.00000 366 1.1425 0.00000 367 1.2572 0.00000 368 1.2605 0.00000 369 1.3290 0.00000 370 1.4351 0.00000 371 1.5315 0.00000 372 1.5922 0.00000 373 1.6266 0.00000 374 1.6291 0.00000 375 1.7117 0.00000 376 1.8443 0.00000 377 1.9489 0.00000 378 1.9542 0.00000 379 2.0072 0.00000 380 2.1328 0.00000 381 2.1361 0.00000 382 2.6180 0.00000 383 2.6349 0.00000 384 2.6513 0.00000 385 2.6881 0.00000 386 2.8271 0.00000 387 2.9653 0.00000 388 3.1733 0.00000 389 3.1757 0.00000 390 3.2083 0.00000 391 3.2387 0.00000 392 3.6399 0.00000 393 3.6996 0.00000 394 3.7655 0.00000 395 3.8218 0.00000 396 3.9179 0.00000 397 3.9505 0.00000 398 3.9809 0.00000 399 4.0949 0.00000 400 4.1285 0.00000 401 4.5444 0.00000 402 4.8456 0.00000 403 4.9052 0.00000 404 4.9128 0.00000 405 5.0375 0.00000 406 5.1027 0.00000 407 5.1597 0.00000 408 5.2415 0.00000 409 5.3086 0.00000 410 5.3327 0.00000 411 5.3518 0.00000 412 5.4127 0.00000 413 5.5736 0.00000 414 5.6086 0.00000 415 5.6397 0.00000 416 5.6925 0.00000 417 5.7672 0.00000 418 5.8030 0.00000 419 5.8356 0.00000 420 5.8440 0.00000 421 5.8494 0.00000 422 5.8652 0.00000 423 5.8792 0.00000 424 5.9050 0.00000 425 5.9699 0.00000 426 6.0032 0.00000 427 6.1383 0.00000 428 6.2247 0.00000 429 6.3238 0.00000 430 6.3908 0.00000 431 6.4492 0.00000 432 6.5378 0.00000 433 6.5674 0.00000 434 6.5864 0.00000 435 6.6264 0.00000 436 6.6409 0.00000 437 6.6564 0.00000 438 6.6969 0.00000 439 6.7216 0.00000 440 6.7612 0.00000 441 6.7817 0.00000 442 6.8346 0.00000 443 6.9005 0.00000 444 7.0221 0.00000 445 7.0597 0.00000 446 7.1240 0.00000 447 7.2253 0.00000 448 7.2615 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0773 1.00000 2 -22.0956 1.00000 3 -21.7247 1.00000 4 -19.6951 1.00000 5 -10.7023 1.00000 6 -10.3421 1.00000 7 -9.7874 1.00000 8 -9.2692 1.00000 9 -9.2667 1.00000 10 -9.2577 1.00000 11 -7.9646 1.00000 12 -7.9244 1.00000 13 -7.9200 1.00000 14 -7.7072 1.00000 15 -7.5735 1.00000 16 -7.5647 1.00000 17 -7.5585 1.00000 18 -7.1346 1.00000 19 -7.0976 1.00000 20 -7.0940 1.00000 21 -7.0898 1.00000 22 -7.0842 1.00000 23 -7.0773 1.00000 24 -6.9628 1.00000 25 -6.8069 1.00000 26 -6.8052 1.00000 27 -6.7971 1.00000 28 -6.7877 1.00000 29 -6.7825 1.00000 30 -6.7656 1.00000 31 -6.7320 1.00000 32 -6.7265 1.00000 33 -6.7250 1.00000 34 -6.7231 1.00000 35 -6.7192 1.00000 36 -6.7139 1.00000 37 -6.5872 1.00000 38 -6.5834 1.00000 39 -6.5825 1.00000 40 -6.5793 1.00000 41 -6.5740 1.00000 42 -6.5601 1.00000 43 -6.5314 1.00000 44 -6.5284 1.00000 45 -6.5194 1.00000 46 -6.2876 1.00000 47 -6.2871 1.00000 48 -6.2819 1.00000 49 -6.2799 1.00000 50 -6.2735 1.00000 51 -6.2671 1.00000 52 -6.1659 1.00000 53 -6.1538 1.00000 54 -6.1478 1.00000 55 -6.1267 1.00000 56 -6.0857 1.00000 57 -6.0846 1.00000 58 -6.0828 1.00000 59 -6.0817 1.00000 60 -6.0801 1.00000 61 -5.9552 1.00000 62 -5.8744 1.00000 63 -5.8136 1.00000 64 -5.7999 1.00000 65 -5.7829 1.00000 66 -5.7784 1.00000 67 -5.7769 1.00000 68 -5.7744 1.00000 69 -5.7701 1.00000 70 -5.7692 1.00000 71 -5.7599 1.00000 72 -5.7400 1.00000 73 -5.7329 1.00000 74 -5.7307 1.00000 75 -5.6608 1.00000 76 -5.6492 1.00000 77 -5.6474 1.00000 78 -5.6411 1.00000 79 -5.6305 1.00000 80 -5.6278 1.00000 81 -5.6212 1.00000 82 -5.5172 1.00000 83 -5.5147 1.00000 84 -5.4936 1.00000 85 -5.3043 1.00000 86 -5.2961 1.00000 87 -5.2884 1.00000 88 -5.2110 1.00000 89 -5.1704 1.00000 90 -5.1680 1.00000 91 -5.1644 1.00000 92 -5.1623 1.00000 93 -5.1613 1.00000 94 -5.1573 1.00000 95 -5.1491 1.00000 96 -5.1404 1.00000 97 -5.1327 1.00000 98 -5.1033 1.00000 99 -5.0156 1.00000 100 -5.0100 1.00000 101 -5.0082 1.00000 102 -4.9195 1.00000 103 -4.8876 1.00000 104 -4.8244 1.00000 105 -4.8191 1.00000 106 -4.8170 1.00000 107 -4.8081 1.00000 108 -4.7976 1.00000 109 -4.7892 1.00000 110 -4.7336 1.00000 111 -4.6623 1.00000 112 -4.6602 1.00000 113 -4.6384 1.00000 114 -4.5362 1.00000 115 -4.5312 1.00000 116 -4.5138 1.00000 117 -4.4390 1.00000 118 -4.4361 1.00000 119 -4.4335 1.00000 120 -4.4299 1.00000 121 -4.4272 1.00000 122 -4.4230 1.00000 123 -4.4218 1.00000 124 -4.4191 1.00000 125 -4.4128 1.00000 126 -4.4099 1.00000 127 -4.4084 1.00000 128 -4.3751 1.00000 129 -4.1580 1.00000 130 -4.1304 1.00000 131 -4.1263 1.00000 132 -4.1163 1.00000 133 -4.1057 1.00000 134 -4.1033 1.00000 135 -4.0937 1.00000 136 -4.0913 1.00000 137 -4.0747 1.00000 138 -4.0551 1.00000 139 -4.0380 1.00000 140 -4.0144 1.00000 141 -3.9605 1.00000 142 -3.9553 1.00000 143 -3.9468 1.00000 144 -3.9439 1.00000 145 -3.9363 1.00000 146 -3.9350 1.00000 147 -3.8658 1.00000 148 -3.8606 1.00000 149 -3.8581 1.00000 150 -3.8557 1.00000 151 -3.8542 1.00000 152 -3.8509 1.00000 153 -3.8446 1.00000 154 -3.8291 1.00000 155 -3.8205 1.00000 156 -3.7906 1.00000 157 -3.7799 1.00000 158 -3.7758 1.00000 159 -3.7746 1.00000 160 -3.7607 1.00000 161 -3.7537 1.00000 162 -3.7176 1.00000 163 -3.7062 1.00000 164 -3.6890 1.00000 165 -3.6318 1.00000 166 -3.6291 1.00000 167 -3.5922 1.00000 168 -3.5750 1.00000 169 -3.5715 1.00000 170 -3.5680 1.00000 171 -3.5653 1.00000 172 -3.5599 1.00000 173 -3.5563 1.00000 174 -3.5529 1.00000 175 -3.5488 1.00000 176 -3.5418 1.00000 177 -3.5269 1.00000 178 -3.5233 1.00000 179 -3.5098 1.00000 180 -3.4739 1.00000 181 -3.4705 1.00000 182 -3.4685 1.00000 183 -3.4192 1.00000 184 -3.4134 1.00000 185 -3.4007 1.00000 186 -3.3865 1.00000 187 -3.3839 1.00000 188 -3.3691 1.00000 189 -3.3291 1.00000 190 -3.3231 1.00000 191 -3.2585 1.00000 192 -3.2496 1.00000 193 -3.2320 1.00000 194 -3.2260 1.00000 195 -3.2151 1.00000 196 -3.1329 1.00000 197 -3.1275 1.00000 198 -3.1253 1.00000 199 -3.1191 1.00000 200 -3.1119 1.00000 201 -3.0929 1.00000 202 -3.0562 1.00000 203 -3.0454 1.00000 204 -3.0207 1.00000 205 -2.9718 1.00000 206 -2.9515 1.00000 207 -2.9477 1.00000 208 -2.8910 1.00000 209 -2.8553 1.00000 210 -2.8258 1.00000 211 -2.8212 1.00000 212 -2.5775 1.00000 213 -2.5679 1.00000 214 -2.5539 1.00000 215 -2.5053 1.00000 216 -2.4986 1.00000 217 -2.4970 1.00000 218 -2.4903 1.00000 219 -2.4861 1.00000 220 -2.4812 1.00000 221 -2.4544 1.00000 222 -2.4483 1.00000 223 -2.4384 1.00000 224 -2.4027 1.00000 225 -2.3933 1.00000 226 -2.3861 1.00000 227 -2.3763 1.00000 228 -2.3635 1.00000 229 -2.3531 1.00000 230 -2.3445 1.00000 231 -2.3359 1.00000 232 -2.3318 1.00000 233 -2.3242 1.00000 234 -2.3136 1.00000 235 -2.3074 1.00000 236 -2.2958 1.00000 237 -2.2908 1.00000 238 -2.2194 1.00000 239 -2.2129 1.00000 240 -2.2055 1.00000 241 -2.1971 1.00000 242 -2.1965 1.00000 243 -2.1928 1.00000 244 -2.1820 1.00000 245 -2.1683 1.00000 246 -2.1272 1.00000 247 -2.0709 1.00000 248 -2.0675 1.00000 249 -2.0597 1.00000 250 -2.0540 1.00000 251 -2.0515 1.00000 252 -2.0409 1.00000 253 -2.0318 1.00000 254 -2.0058 1.00000 255 -2.0009 1.00000 256 -1.9911 1.00000 257 -1.9816 1.00000 258 -1.9632 1.00000 259 -1.9584 1.00000 260 -1.9533 1.00000 261 -1.7666 1.00000 262 -1.7256 1.00000 263 -1.7080 1.00000 264 -1.6330 1.00000 265 -1.6140 1.00000 266 -1.6071 1.00000 267 -1.6010 1.00000 268 -1.5626 1.00000 269 -1.5542 1.00000 270 -1.5498 1.00000 271 -1.5469 1.00000 272 -1.5411 1.00000 273 -1.5194 1.00000 274 -1.4535 1.00000 275 -1.4482 1.00000 276 -1.4320 1.00000 277 -1.3467 1.00000 278 -1.3379 1.00000 279 -1.3313 1.00000 280 -1.3268 1.00000 281 -1.3224 1.00000 282 -1.3171 1.00000 283 -1.3135 1.00000 284 -1.3084 1.00000 285 -1.2819 1.00000 286 -1.2268 1.00000 287 -1.2053 1.00000 288 -1.1953 1.00000 289 -1.1833 1.00000 290 -1.1795 1.00000 291 -1.1727 1.00000 292 -1.1679 1.00000 293 -1.1576 1.00000 294 -1.1562 1.00000 295 -1.1533 1.00000 296 -1.1493 1.00000 297 -1.1292 1.00000 298 -1.1211 1.00000 299 -1.1192 1.00000 300 -1.1136 1.00000 301 -1.0705 1.00000 302 -1.0610 1.00000 303 -1.0305 1.00000 304 -0.9557 1.00000 305 -0.8882 1.00000 306 -0.8796 1.00000 307 -0.8704 1.00000 308 -0.8603 1.00000 309 -0.8566 1.00000 310 -0.8095 1.00000 311 -0.7680 1.00000 312 -0.7604 1.00000 313 -0.7521 1.00000 314 -0.6917 1.00000 315 -0.6805 1.00000 316 -0.6784 1.00000 317 -0.6742 1.00000 318 -0.6702 1.00000 319 -0.6507 1.00000 320 -0.6480 1.00000 321 -0.6397 1.00000 322 -0.6229 1.00000 323 -0.5863 1.00000 324 -0.5789 1.00000 325 -0.5747 1.00000 326 -0.5709 1.00000 327 -0.5638 1.00000 328 -0.5563 1.00000 329 -0.5467 1.00000 330 -0.5405 1.00000 331 -0.5293 1.00000 332 -0.5254 1.00000 333 -0.5228 1.00000 334 -0.5191 1.00000 335 -0.5161 1.00001 336 -0.5080 1.00002 337 -0.5043 1.00003 338 -0.5009 1.00004 339 -0.4988 1.00005 340 -0.4764 1.00054 341 -0.4682 1.00115 342 -0.4626 1.00186 343 -0.3545 0.68671 344 -0.2392 -0.00615 345 -0.2317 -0.00359 346 -0.2298 -0.00309 347 -0.2231 -0.00179 348 -0.2197 -0.00134 349 -0.2015 -0.00023 350 -0.1771 -0.00001 351 -0.1764 -0.00001 352 -0.1403 -0.00000 353 0.0902 -0.00000 354 0.0929 -0.00000 355 0.1075 -0.00000 356 0.1111 -0.00000 357 0.1121 -0.00000 358 0.1188 -0.00000 359 0.3156 -0.00000 360 0.3252 -0.00000 361 0.3344 -0.00000 362 0.3379 -0.00000 363 0.3419 -0.00000 364 0.3430 -0.00000 365 0.4504 -0.00000 366 0.4678 -0.00000 367 0.5379 -0.00000 368 0.8564 -0.00000 369 0.8761 -0.00000 370 0.9817 -0.00000 371 1.3640 0.00000 372 1.3737 0.00000 373 1.3861 0.00000 374 1.3971 0.00000 375 1.4010 0.00000 376 1.5510 0.00000 377 1.9572 0.00000 378 2.3967 0.00000 379 2.4271 0.00000 380 2.4727 0.00000 381 2.5534 0.00000 382 2.5805 0.00000 383 2.7113 0.00000 384 2.9434 0.00000 385 2.9471 0.00000 386 2.9494 0.00000 387 3.4138 0.00000 388 3.4183 0.00000 389 3.4262 0.00000 390 3.6425 0.00000 391 3.6524 0.00000 392 3.6717 0.00000 393 3.6923 0.00000 394 3.7001 0.00000 395 3.8347 0.00000 396 3.8794 0.00000 397 3.8886 0.00000 398 3.9000 0.00000 399 4.2904 0.00000 400 4.2995 0.00000 401 4.3106 0.00000 402 4.5305 0.00000 403 4.5604 0.00000 404 4.5948 0.00000 405 4.6098 0.00000 406 4.7899 0.00000 407 4.9204 0.00000 408 5.1305 0.00000 409 5.2458 0.00000 410 5.2836 0.00000 411 5.3849 0.00000 412 5.5228 0.00000 413 5.6450 0.00000 414 5.6679 0.00000 415 5.6893 0.00000 416 5.7172 0.00000 417 5.7624 0.00000 418 5.7869 0.00000 419 5.8571 0.00000 420 5.8851 0.00000 421 5.9289 0.00000 422 6.0301 0.00000 423 6.0837 0.00000 424 6.1424 0.00000 425 6.2279 0.00000 426 6.2746 0.00000 427 6.3021 0.00000 428 6.3285 0.00000 429 6.3434 0.00000 430 6.3581 0.00000 431 6.4018 0.00000 432 6.4513 0.00000 433 6.4815 0.00000 434 6.4906 0.00000 435 6.5223 0.00000 436 6.5790 0.00000 437 6.6510 0.00000 438 6.6888 0.00000 439 6.7905 0.00000 440 6.8456 0.00000 441 6.8621 0.00000 442 6.9347 0.00000 443 7.1749 0.00000 444 7.2606 0.00000 445 7.3512 0.00000 446 7.4352 0.00000 447 7.5020 0.00000 448 7.6287 0.00000 Fermi energy: -0.3431084986 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0773 1.00000 2 -22.0957 1.00000 3 -21.7248 1.00000 4 -19.6951 1.00000 5 -10.7024 1.00000 6 -10.3421 1.00000 7 -9.9728 1.00000 8 -9.7870 1.00000 9 -8.6128 1.00000 10 -8.1425 1.00000 11 -8.1377 1.00000 12 -8.1371 1.00000 13 -8.1335 1.00000 14 -8.1265 1.00000 15 -8.1257 1.00000 16 -7.7395 1.00000 17 -7.4840 1.00000 18 -7.4374 1.00000 19 -7.2261 1.00000 20 -7.2026 1.00000 21 -7.1986 1.00000 22 -7.1322 1.00000 23 -7.0595 1.00000 24 -7.0560 1.00000 25 -7.0550 1.00000 26 -7.0431 1.00000 27 -7.0418 1.00000 28 -7.0408 1.00000 29 -7.0382 1.00000 30 -7.0375 1.00000 31 -6.8603 1.00000 32 -6.5974 1.00000 33 -6.5946 1.00000 34 -6.5865 1.00000 35 -6.3004 1.00000 36 -6.2941 1.00000 37 -6.2932 1.00000 38 -6.2921 1.00000 39 -6.2918 1.00000 40 -6.2903 1.00000 41 -6.2884 1.00000 42 -6.2861 1.00000 43 -6.2857 1.00000 44 -6.2830 1.00000 45 -6.2821 1.00000 46 -6.2805 1.00000 47 -6.2778 1.00000 48 -6.2774 1.00000 49 -6.2733 1.00000 50 -6.1937 1.00000 51 -6.1882 1.00000 52 -6.1849 1.00000 53 -6.1525 1.00000 54 -6.1451 1.00000 55 -6.1343 1.00000 56 -6.1300 1.00000 57 -6.1265 1.00000 58 -6.1229 1.00000 59 -6.0258 1.00000 60 -5.9326 1.00000 61 -5.9287 1.00000 62 -5.9267 1.00000 63 -5.9216 1.00000 64 -5.9147 1.00000 65 -5.8982 1.00000 66 -5.8550 1.00000 67 -5.8115 1.00000 68 -5.8073 1.00000 69 -5.8034 1.00000 70 -5.8015 1.00000 71 -5.8001 1.00000 72 -5.7819 1.00000 73 -5.6771 1.00000 74 -5.4613 1.00000 75 -5.4551 1.00000 76 -5.4530 1.00000 77 -5.4517 1.00000 78 -5.4504 1.00000 79 -5.4475 1.00000 80 -5.3861 1.00000 81 -5.3647 1.00000 82 -5.3596 1.00000 83 -5.3059 1.00000 84 -5.3001 1.00000 85 -5.2967 1.00000 86 -5.2965 1.00000 87 -5.2956 1.00000 88 -5.2726 1.00000 89 -5.2605 1.00000 90 -5.2599 1.00000 91 -5.2554 1.00000 92 -5.2527 1.00000 93 -5.2484 1.00000 94 -5.2454 1.00000 95 -4.9615 1.00000 96 -4.8610 1.00000 97 -4.8494 1.00000 98 -4.8466 1.00000 99 -4.8434 1.00000 100 -4.8379 1.00000 101 -4.8132 1.00000 102 -4.7964 1.00000 103 -4.7954 1.00000 104 -4.7901 1.00000 105 -4.7881 1.00000 106 -4.7855 1.00000 107 -4.7850 1.00000 108 -4.7831 1.00000 109 -4.7787 1.00000 110 -4.7783 1.00000 111 -4.7752 1.00000 112 -4.7711 1.00000 113 -4.7220 1.00000 114 -4.6487 1.00000 115 -4.6442 1.00000 116 -4.6399 1.00000 117 -4.6377 1.00000 118 -4.6355 1.00000 119 -4.5678 1.00000 120 -4.3695 1.00000 121 -4.3594 1.00000 122 -4.3557 1.00000 123 -4.3520 1.00000 124 -4.3481 1.00000 125 -4.3452 1.00000 126 -4.3431 1.00000 127 -4.3409 1.00000 128 -4.3047 1.00000 129 -4.2564 1.00000 130 -4.2519 1.00000 131 -4.2394 1.00000 132 -4.2089 1.00000 133 -4.2042 1.00000 134 -4.1923 1.00000 135 -4.1907 1.00000 136 -4.1869 1.00000 137 -4.1852 1.00000 138 -4.1726 1.00000 139 -4.0652 1.00000 140 -4.0413 1.00000 141 -4.0391 1.00000 142 -4.0339 1.00000 143 -4.0321 1.00000 144 -4.0291 1.00000 145 -4.0249 1.00000 146 -4.0230 1.00000 147 -4.0043 1.00000 148 -3.9897 1.00000 149 -3.9173 1.00000 150 -3.9152 1.00000 151 -3.8160 1.00000 152 -3.8120 1.00000 153 -3.8080 1.00000 154 -3.8046 1.00000 155 -3.8002 1.00000 156 -3.7855 1.00000 157 -3.7367 1.00000 158 -3.7297 1.00000 159 -3.7259 1.00000 160 -3.5757 1.00000 161 -3.5620 1.00000 162 -3.5616 1.00000 163 -3.5591 1.00000 164 -3.5561 1.00000 165 -3.5476 1.00000 166 -3.4829 1.00000 167 -3.4702 1.00000 168 -3.4656 1.00000 169 -3.4628 1.00000 170 -3.4524 1.00000 171 -3.4470 1.00000 172 -3.4435 1.00000 173 -3.4412 1.00000 174 -3.3979 1.00000 175 -3.3944 1.00000 176 -3.3826 1.00000 177 -3.3761 1.00000 178 -3.3723 1.00000 179 -3.3697 1.00000 180 -3.3670 1.00000 181 -3.3659 1.00000 182 -3.3639 1.00000 183 -3.3628 1.00000 184 -3.3608 1.00000 185 -3.3596 1.00000 186 -3.3575 1.00000 187 -3.3546 1.00000 188 -3.3499 1.00000 189 -3.3474 1.00000 190 -3.3458 1.00000 191 -3.3436 1.00000 192 -3.3392 1.00000 193 -3.3227 1.00000 194 -3.2281 1.00000 195 -3.2263 1.00000 196 -3.2181 1.00000 197 -3.2157 1.00000 198 -3.2125 1.00000 199 -3.2090 1.00000 200 -3.1652 1.00000 201 -3.1646 1.00000 202 -3.1568 1.00000 203 -3.1489 1.00000 204 -3.1432 1.00000 205 -3.1221 1.00000 206 -3.1099 1.00000 207 -3.0707 1.00000 208 -3.0685 1.00000 209 -3.0638 1.00000 210 -3.0428 1.00000 211 -3.0408 1.00000 212 -3.0362 1.00000 213 -3.0201 1.00000 214 -3.0018 1.00000 215 -2.9484 1.00000 216 -2.8860 1.00000 217 -2.6664 1.00000 218 -2.6616 1.00000 219 -2.6598 1.00000 220 -2.6589 1.00000 221 -2.6561 1.00000 222 -2.6498 1.00000 223 -2.5818 1.00000 224 -2.5804 1.00000 225 -2.5774 1.00000 226 -2.5751 1.00000 227 -2.5742 1.00000 228 -2.5709 1.00000 229 -2.5487 1.00000 230 -2.5449 1.00000 231 -2.5404 1.00000 232 -2.4759 1.00000 233 -2.4664 1.00000 234 -2.4416 1.00000 235 -2.3968 1.00000 236 -2.3922 1.00000 237 -2.3855 1.00000 238 -2.3849 1.00000 239 -2.3838 1.00000 240 -2.3806 1.00000 241 -2.3713 1.00000 242 -2.3015 1.00000 243 -2.2874 1.00000 244 -2.2827 1.00000 245 -2.2785 1.00000 246 -2.2758 1.00000 247 -2.1836 1.00000 248 -2.0183 1.00000 249 -2.0108 1.00000 250 -2.0080 1.00000 251 -1.9893 1.00000 252 -1.9885 1.00000 253 -1.9869 1.00000 254 -1.9456 1.00000 255 -1.9294 1.00000 256 -1.9244 1.00000 257 -1.9125 1.00000 258 -1.8997 1.00000 259 -1.8958 1.00000 260 -1.8943 1.00000 261 -1.8930 1.00000 262 -1.8671 1.00000 263 -1.8649 1.00000 264 -1.8633 1.00000 265 -1.8612 1.00000 266 -1.8592 1.00000 267 -1.8547 1.00000 268 -1.7523 1.00000 269 -1.7151 1.00000 270 -1.7065 1.00000 271 -1.7051 1.00000 272 -1.6914 1.00000 273 -1.6747 1.00000 274 -1.6728 1.00000 275 -1.6341 1.00000 276 -1.6234 1.00000 277 -1.6184 1.00000 278 -1.6148 1.00000 279 -1.5970 1.00000 280 -1.5784 1.00000 281 -1.5708 1.00000 282 -1.5643 1.00000 283 -1.5606 1.00000 284 -1.5566 1.00000 285 -1.5553 1.00000 286 -1.5482 1.00000 287 -1.5205 1.00000 288 -1.4236 1.00000 289 -1.4231 1.00000 290 -1.4097 1.00000 291 -1.4075 1.00000 292 -1.4037 1.00000 293 -1.4021 1.00000 294 -1.3796 1.00000 295 -1.3099 1.00000 296 -1.3057 1.00000 297 -1.2935 1.00000 298 -1.1148 1.00000 299 -1.1093 1.00000 300 -1.0851 1.00000 301 -0.9161 1.00000 302 -0.9074 1.00000 303 -0.8865 1.00000 304 -0.8806 1.00000 305 -0.8782 1.00000 306 -0.8746 1.00000 307 -0.8305 1.00000 308 -0.8283 1.00000 309 -0.7979 1.00000 310 -0.6898 1.00000 311 -0.6835 1.00000 312 -0.6793 1.00000 313 -0.6742 1.00000 314 -0.6712 1.00000 315 -0.6063 1.00000 316 -0.5772 1.00000 317 -0.5677 1.00000 318 -0.5060 1.00002 319 -0.4820 1.00031 320 -0.4800 1.00038 321 -0.4726 1.00077 322 -0.3752 0.93752 323 -0.3647 0.83030 324 -0.3205 0.15672 325 -0.3174 0.12242 326 -0.3037 0.01326 327 -0.3025 0.00670 328 -0.3012 0.00073 329 -0.2986 -0.00969 330 -0.2983 -0.01067 331 -0.2949 -0.02110 332 -0.2924 -0.02658 333 -0.2917 -0.02774 334 -0.2904 -0.02994 335 -0.2721 -0.03102 336 -0.2576 -0.01808 337 -0.2547 -0.01570 338 -0.2520 -0.01359 339 -0.1013 -0.00000 340 -0.0972 -0.00000 341 -0.0843 -0.00000 342 -0.0763 -0.00000 343 -0.0748 -0.00000 344 -0.0724 -0.00000 345 -0.0683 -0.00000 346 -0.0682 -0.00000 347 -0.0508 -0.00000 348 -0.0495 -0.00000 349 -0.0450 -0.00000 350 -0.0415 -0.00000 351 -0.0388 -0.00000 352 -0.0364 -0.00000 353 0.0979 -0.00000 354 0.2210 -0.00000 355 0.2232 -0.00000 356 0.2280 -0.00000 357 0.2485 -0.00000 358 0.2499 -0.00000 359 0.2603 -0.00000 360 0.3591 -0.00000 361 0.5931 -0.00000 362 0.5974 -0.00000 363 0.6497 -0.00000 364 1.7076 0.00000 365 1.7091 0.00000 366 1.7108 0.00000 367 1.7132 0.00000 368 1.7145 0.00000 369 1.7149 0.00000 370 1.8302 0.00000 371 1.9970 0.00000 372 2.0202 0.00000 373 2.0335 0.00000 374 2.0459 0.00000 375 2.0491 0.00000 376 2.0573 0.00000 377 2.0629 0.00000 378 2.0965 0.00000 379 2.2136 0.00000 380 2.2305 0.00000 381 2.2361 0.00000 382 2.2463 0.00000 383 2.2530 0.00000 384 2.2608 0.00000 385 2.2994 0.00000 386 2.3824 0.00000 387 2.3912 0.00000 388 2.4251 0.00000 389 2.7257 0.00000 390 2.7323 0.00000 391 2.7379 0.00000 392 3.3352 0.00000 393 3.3585 0.00000 394 3.3628 0.00000 395 3.3707 0.00000 396 3.3851 0.00000 397 3.4710 0.00000 398 4.0517 0.00000 399 4.1739 0.00000 400 4.2450 0.00000 401 4.3437 0.00000 402 4.3688 0.00000 403 4.4360 0.00000 404 4.6519 0.00000 405 4.9898 0.00000 406 5.1516 0.00000 407 5.1891 0.00000 408 5.2022 0.00000 409 5.2196 0.00000 410 5.2423 0.00000 411 5.2475 0.00000 412 5.3138 0.00000 413 5.4212 0.00000 414 5.5965 0.00000 415 5.6342 0.00000 416 5.7203 0.00000 417 5.7422 0.00000 418 5.7515 0.00000 419 5.8047 0.00000 420 5.9015 0.00000 421 5.9142 0.00000 422 6.0452 0.00000 423 6.0869 0.00000 424 6.1973 0.00000 425 6.2367 0.00000 426 6.2857 0.00000 427 6.3029 0.00000 428 6.3472 0.00000 429 6.3708 0.00000 430 6.4810 0.00000 431 6.7354 0.00000 432 6.8150 0.00000 433 6.8519 0.00000 434 6.8773 0.00000 435 6.9209 0.00000 436 6.9564 0.00000 437 7.0138 0.00000 438 7.0655 0.00000 439 7.1387 0.00000 440 7.3132 0.00000 441 7.3554 0.00000 442 7.4387 0.00000 443 7.4820 0.00000 444 7.5305 0.00000 445 7.5492 0.00000 446 7.5978 0.00000 447 7.6135 0.00000 448 7.6425 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0772 1.00000 2 -22.0956 1.00000 3 -21.7247 1.00000 4 -19.6950 1.00000 5 -10.7022 1.00000 6 -10.3420 1.00000 7 -9.7882 1.00000 8 -9.7280 1.00000 9 -9.0495 1.00000 10 -8.4419 1.00000 11 -8.4386 1.00000 12 -8.3734 1.00000 13 -7.7828 1.00000 14 -7.6899 1.00000 15 -7.5502 1.00000 16 -7.5478 1.00000 17 -7.4195 1.00000 18 -7.2462 1.00000 19 -7.2344 1.00000 20 -7.2114 1.00000 21 -7.2064 1.00000 22 -7.2016 1.00000 23 -7.0496 1.00000 24 -7.0318 1.00000 25 -6.9780 1.00000 26 -6.9405 1.00000 27 -6.8728 1.00000 28 -6.8690 1.00000 29 -6.8270 1.00000 30 -6.8091 1.00000 31 -6.8006 1.00000 32 -6.7035 1.00000 33 -6.6914 1.00000 34 -6.6611 1.00000 35 -6.5922 1.00000 36 -6.5866 1.00000 37 -6.5691 1.00000 38 -6.4828 1.00000 39 -6.4711 1.00000 40 -6.4671 1.00000 41 -6.4483 1.00000 42 -6.4432 1.00000 43 -6.3411 1.00000 44 -6.3361 1.00000 45 -6.3188 1.00000 46 -6.2802 1.00000 47 -6.2270 1.00000 48 -6.2248 1.00000 49 -6.1680 1.00000 50 -6.1646 1.00000 51 -6.1413 1.00000 52 -6.1322 1.00000 53 -6.1139 1.00000 54 -6.1100 1.00000 55 -6.1017 1.00000 56 -6.0789 1.00000 57 -6.0716 1.00000 58 -6.0697 1.00000 59 -6.0591 1.00000 60 -6.0573 1.00000 61 -6.0538 1.00000 62 -6.0526 1.00000 63 -5.9884 1.00000 64 -5.9706 1.00000 65 -5.9514 1.00000 66 -5.8973 1.00000 67 -5.8963 1.00000 68 -5.8717 1.00000 69 -5.8309 1.00000 70 -5.8016 1.00000 71 -5.7832 1.00000 72 -5.7283 1.00000 73 -5.7211 1.00000 74 -5.7144 1.00000 75 -5.7122 1.00000 76 -5.6441 1.00000 77 -5.6420 1.00000 78 -5.6323 1.00000 79 -5.5177 1.00000 80 -5.5146 1.00000 81 -5.4073 1.00000 82 -5.4013 1.00000 83 -5.3514 1.00000 84 -5.3453 1.00000 85 -5.3152 1.00000 86 -5.2936 1.00000 87 -5.2809 1.00000 88 -5.1920 1.00000 89 -5.1881 1.00000 90 -5.1752 1.00000 91 -5.1703 1.00000 92 -5.1340 1.00000 93 -5.1167 1.00000 94 -5.1099 1.00000 95 -5.0988 1.00000 96 -5.0618 1.00000 97 -5.0097 1.00000 98 -4.9992 1.00000 99 -4.9636 1.00000 100 -4.9390 1.00000 101 -4.9074 1.00000 102 -4.8963 1.00000 103 -4.8827 1.00000 104 -4.8629 1.00000 105 -4.8540 1.00000 106 -4.8341 1.00000 107 -4.8220 1.00000 108 -4.7867 1.00000 109 -4.7359 1.00000 110 -4.7265 1.00000 111 -4.7062 1.00000 112 -4.6823 1.00000 113 -4.6685 1.00000 114 -4.6515 1.00000 115 -4.6161 1.00000 116 -4.6020 1.00000 117 -4.5718 1.00000 118 -4.4780 1.00000 119 -4.4757 1.00000 120 -4.4478 1.00000 121 -4.4365 1.00000 122 -4.4235 1.00000 123 -4.3614 1.00000 124 -4.3539 1.00000 125 -4.2767 1.00000 126 -4.2702 1.00000 127 -4.2643 1.00000 128 -4.2618 1.00000 129 -4.2401 1.00000 130 -4.2356 1.00000 131 -4.1710 1.00000 132 -4.1651 1.00000 133 -4.1633 1.00000 134 -4.1557 1.00000 135 -4.1450 1.00000 136 -4.1085 1.00000 137 -4.1020 1.00000 138 -4.0897 1.00000 139 -4.0755 1.00000 140 -4.0702 1.00000 141 -4.0465 1.00000 142 -4.0361 1.00000 143 -4.0255 1.00000 144 -3.9935 1.00000 145 -3.9674 1.00000 146 -3.9549 1.00000 147 -3.8789 1.00000 148 -3.8674 1.00000 149 -3.8605 1.00000 150 -3.8561 1.00000 151 -3.8477 1.00000 152 -3.8443 1.00000 153 -3.8196 1.00000 154 -3.7807 1.00000 155 -3.7774 1.00000 156 -3.7496 1.00000 157 -3.7291 1.00000 158 -3.7237 1.00000 159 -3.7126 1.00000 160 -3.7042 1.00000 161 -3.6691 1.00000 162 -3.6604 1.00000 163 -3.6564 1.00000 164 -3.6458 1.00000 165 -3.6430 1.00000 166 -3.6301 1.00000 167 -3.6037 1.00000 168 -3.5962 1.00000 169 -3.5933 1.00000 170 -3.5454 1.00000 171 -3.5389 1.00000 172 -3.5215 1.00000 173 -3.5128 1.00000 174 -3.5036 1.00000 175 -3.4954 1.00000 176 -3.4754 1.00000 177 -3.4702 1.00000 178 -3.4632 1.00000 179 -3.4528 1.00000 180 -3.4481 1.00000 181 -3.3943 1.00000 182 -3.3818 1.00000 183 -3.3602 1.00000 184 -3.3495 1.00000 185 -3.3383 1.00000 186 -3.3333 1.00000 187 -3.3210 1.00000 188 -3.3159 1.00000 189 -3.3039 1.00000 190 -3.3009 1.00000 191 -3.2946 1.00000 192 -3.2857 1.00000 193 -3.2685 1.00000 194 -3.2663 1.00000 195 -3.2511 1.00000 196 -3.2362 1.00000 197 -3.2094 1.00000 198 -3.1902 1.00000 199 -3.1107 1.00000 200 -3.0903 1.00000 201 -3.0727 1.00000 202 -3.0123 1.00000 203 -3.0056 1.00000 204 -2.9947 1.00000 205 -2.9875 1.00000 206 -2.9781 1.00000 207 -2.9639 1.00000 208 -2.8958 1.00000 209 -2.8861 1.00000 210 -2.8722 1.00000 211 -2.8706 1.00000 212 -2.8652 1.00000 213 -2.8584 1.00000 214 -2.7201 1.00000 215 -2.7125 1.00000 216 -2.7053 1.00000 217 -2.6988 1.00000 218 -2.6800 1.00000 219 -2.6631 1.00000 220 -2.5477 1.00000 221 -2.5389 1.00000 222 -2.5337 1.00000 223 -2.5299 1.00000 224 -2.5229 1.00000 225 -2.5191 1.00000 226 -2.5154 1.00000 227 -2.5093 1.00000 228 -2.5083 1.00000 229 -2.5025 1.00000 230 -2.4945 1.00000 231 -2.4692 1.00000 232 -2.4411 1.00000 233 -2.4344 1.00000 234 -2.4225 1.00000 235 -2.4156 1.00000 236 -2.3866 1.00000 237 -2.3356 1.00000 238 -2.3285 1.00000 239 -2.3200 1.00000 240 -2.3109 1.00000 241 -2.2768 1.00000 242 -2.2532 1.00000 243 -2.2494 1.00000 244 -2.1912 1.00000 245 -2.1448 1.00000 246 -2.1213 1.00000 247 -2.1181 1.00000 248 -2.0844 1.00000 249 -2.0682 1.00000 250 -2.0497 1.00000 251 -2.0458 1.00000 252 -1.9567 1.00000 253 -1.9485 1.00000 254 -1.9391 1.00000 255 -1.9257 1.00000 256 -1.8705 1.00000 257 -1.8629 1.00000 258 -1.8056 1.00000 259 -1.7490 1.00000 260 -1.7449 1.00000 261 -1.7376 1.00000 262 -1.7292 1.00000 263 -1.7191 1.00000 264 -1.7093 1.00000 265 -1.6985 1.00000 266 -1.6699 1.00000 267 -1.6366 1.00000 268 -1.5740 1.00000 269 -1.5619 1.00000 270 -1.5495 1.00000 271 -1.5477 1.00000 272 -1.5381 1.00000 273 -1.5295 1.00000 274 -1.4886 1.00000 275 -1.4819 1.00000 276 -1.4618 1.00000 277 -1.4548 1.00000 278 -1.4510 1.00000 279 -1.4460 1.00000 280 -1.4425 1.00000 281 -1.4217 1.00000 282 -1.4099 1.00000 283 -1.4018 1.00000 284 -1.3810 1.00000 285 -1.3565 1.00000 286 -1.3451 1.00000 287 -1.3316 1.00000 288 -1.2945 1.00000 289 -1.2786 1.00000 290 -1.2583 1.00000 291 -1.2542 1.00000 292 -1.2032 1.00000 293 -1.1951 1.00000 294 -1.1906 1.00000 295 -1.1892 1.00000 296 -1.1658 1.00000 297 -1.1336 1.00000 298 -1.0327 1.00000 299 -1.0193 1.00000 300 -0.9971 1.00000 301 -0.9820 1.00000 302 -0.9697 1.00000 303 -0.9642 1.00000 304 -0.9441 1.00000 305 -0.9201 1.00000 306 -0.8999 1.00000 307 -0.8606 1.00000 308 -0.8540 1.00000 309 -0.8344 1.00000 310 -0.7917 1.00000 311 -0.7818 1.00000 312 -0.7798 1.00000 313 -0.7570 1.00000 314 -0.7301 1.00000 315 -0.7126 1.00000 316 -0.7099 1.00000 317 -0.6643 1.00000 318 -0.6588 1.00000 319 -0.6506 1.00000 320 -0.6450 1.00000 321 -0.6016 1.00000 322 -0.5948 1.00000 323 -0.5629 1.00000 324 -0.5515 1.00000 325 -0.5333 1.00000 326 -0.5285 1.00000 327 -0.5250 1.00000 328 -0.5198 1.00000 329 -0.5116 1.00001 330 -0.4837 1.00026 331 -0.4799 1.00038 332 -0.4714 1.00086 333 -0.4694 1.00103 334 -0.4515 1.00449 335 -0.4480 1.00576 336 -0.4006 1.03452 337 -0.3633 0.81256 338 -0.3402 0.45157 339 -0.3311 0.30363 340 -0.3191 0.14044 341 -0.2791 -0.03503 342 -0.2749 -0.03297 343 -0.2684 -0.02791 344 -0.2676 -0.02720 345 -0.2575 -0.01799 346 -0.2545 -0.01553 347 -0.2364 -0.00507 348 -0.2354 -0.00470 349 -0.1105 -0.00000 350 -0.0839 -0.00000 351 -0.0763 -0.00000 352 -0.0382 -0.00000 353 -0.0290 -0.00000 354 -0.0133 -0.00000 355 -0.0060 -0.00000 356 0.0006 -0.00000 357 0.1965 -0.00000 358 0.3063 -0.00000 359 0.3225 -0.00000 360 0.3250 -0.00000 361 0.4350 -0.00000 362 0.4825 -0.00000 363 0.4965 -0.00000 364 0.5052 -0.00000 365 0.6048 -0.00000 366 1.1436 0.00000 367 1.2526 0.00000 368 1.2603 0.00000 369 1.3322 0.00000 370 1.4455 0.00000 371 1.5382 0.00000 372 1.5877 0.00000 373 1.6275 0.00000 374 1.6296 0.00000 375 1.7207 0.00000 376 1.8188 0.00000 377 1.9501 0.00000 378 1.9625 0.00000 379 2.0131 0.00000 380 2.1298 0.00000 381 2.1444 0.00000 382 2.6171 0.00000 383 2.6362 0.00000 384 2.6537 0.00000 385 2.6872 0.00000 386 2.8379 0.00000 387 2.9661 0.00000 388 3.1720 0.00000 389 3.1737 0.00000 390 3.2131 0.00000 391 3.2368 0.00000 392 3.6465 0.00000 393 3.6837 0.00000 394 3.7696 0.00000 395 3.8379 0.00000 396 3.9095 0.00000 397 3.9532 0.00000 398 3.9806 0.00000 399 4.0980 0.00000 400 4.1182 0.00000 401 4.5549 0.00000 402 4.8643 0.00000 403 4.9053 0.00000 404 4.9143 0.00000 405 5.0072 0.00000 406 5.0927 0.00000 407 5.1341 0.00000 408 5.2343 0.00000 409 5.2954 0.00000 410 5.3278 0.00000 411 5.3370 0.00000 412 5.4114 0.00000 413 5.5828 0.00000 414 5.6165 0.00000 415 5.6572 0.00000 416 5.7611 0.00000 417 5.7985 0.00000 418 5.8121 0.00000 419 5.8294 0.00000 420 5.8436 0.00000 421 5.8470 0.00000 422 5.8591 0.00000 423 5.9103 0.00000 424 5.9652 0.00000 425 5.9897 0.00000 426 6.1023 0.00000 427 6.1623 0.00000 428 6.2481 0.00000 429 6.3870 0.00000 430 6.4093 0.00000 431 6.4543 0.00000 432 6.5769 0.00000 433 6.5909 0.00000 434 6.6139 0.00000 435 6.6432 0.00000 436 6.6549 0.00000 437 6.6689 0.00000 438 6.7107 0.00000 439 6.7627 0.00000 440 6.7872 0.00000 441 6.8030 0.00000 442 6.8756 0.00000 443 6.9920 0.00000 444 7.0978 0.00000 445 7.2193 0.00000 446 7.2425 0.00000 447 7.3657 0.00000 448 7.4847 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0773 1.00000 2 -22.0956 1.00000 3 -21.7247 1.00000 4 -19.6951 1.00000 5 -10.7023 1.00000 6 -10.3419 1.00000 7 -9.7876 1.00000 8 -9.7285 1.00000 9 -9.0498 1.00000 10 -8.4422 1.00000 11 -8.4380 1.00000 12 -8.3734 1.00000 13 -7.7790 1.00000 14 -7.6959 1.00000 15 -7.5495 1.00000 16 -7.5473 1.00000 17 -7.4217 1.00000 18 -7.2459 1.00000 19 -7.2332 1.00000 20 -7.2126 1.00000 21 -7.2070 1.00000 22 -7.2003 1.00000 23 -7.0468 1.00000 24 -7.0313 1.00000 25 -6.9781 1.00000 26 -6.9415 1.00000 27 -6.8731 1.00000 28 -6.8686 1.00000 29 -6.8270 1.00000 30 -6.8087 1.00000 31 -6.8001 1.00000 32 -6.7040 1.00000 33 -6.6924 1.00000 34 -6.6618 1.00000 35 -6.5926 1.00000 36 -6.5866 1.00000 37 -6.5714 1.00000 38 -6.4835 1.00000 39 -6.4713 1.00000 40 -6.4667 1.00000 41 -6.4489 1.00000 42 -6.4422 1.00000 43 -6.3431 1.00000 44 -6.3357 1.00000 45 -6.3188 1.00000 46 -6.2798 1.00000 47 -6.2258 1.00000 48 -6.2223 1.00000 49 -6.1675 1.00000 50 -6.1626 1.00000 51 -6.1409 1.00000 52 -6.1320 1.00000 53 -6.1139 1.00000 54 -6.1101 1.00000 55 -6.1016 1.00000 56 -6.0803 1.00000 57 -6.0703 1.00000 58 -6.0681 1.00000 59 -6.0615 1.00000 60 -6.0554 1.00000 61 -6.0526 1.00000 62 -6.0493 1.00000 63 -5.9902 1.00000 64 -5.9693 1.00000 65 -5.9561 1.00000 66 -5.8980 1.00000 67 -5.8957 1.00000 68 -5.8711 1.00000 69 -5.8314 1.00000 70 -5.7996 1.00000 71 -5.7834 1.00000 72 -5.7267 1.00000 73 -5.7233 1.00000 74 -5.7142 1.00000 75 -5.7116 1.00000 76 -5.6447 1.00000 77 -5.6423 1.00000 78 -5.6316 1.00000 79 -5.5189 1.00000 80 -5.5149 1.00000 81 -5.4055 1.00000 82 -5.4031 1.00000 83 -5.3492 1.00000 84 -5.3452 1.00000 85 -5.3091 1.00000 86 -5.2942 1.00000 87 -5.2880 1.00000 88 -5.1927 1.00000 89 -5.1884 1.00000 90 -5.1761 1.00000 91 -5.1697 1.00000 92 -5.1258 1.00000 93 -5.1177 1.00000 94 -5.1002 1.00000 95 -5.0981 1.00000 96 -5.0824 1.00000 97 -5.0049 1.00000 98 -4.9978 1.00000 99 -4.9551 1.00000 100 -4.9393 1.00000 101 -4.9265 1.00000 102 -4.8993 1.00000 103 -4.8779 1.00000 104 -4.8602 1.00000 105 -4.8565 1.00000 106 -4.8400 1.00000 107 -4.8231 1.00000 108 -4.7629 1.00000 109 -4.7318 1.00000 110 -4.7278 1.00000 111 -4.7062 1.00000 112 -4.6913 1.00000 113 -4.6726 1.00000 114 -4.6480 1.00000 115 -4.6181 1.00000 116 -4.6076 1.00000 117 -4.5743 1.00000 118 -4.4786 1.00000 119 -4.4755 1.00000 120 -4.4616 1.00000 121 -4.4370 1.00000 122 -4.4208 1.00000 123 -4.3600 1.00000 124 -4.3442 1.00000 125 -4.2759 1.00000 126 -4.2721 1.00000 127 -4.2629 1.00000 128 -4.2512 1.00000 129 -4.2400 1.00000 130 -4.2296 1.00000 131 -4.1749 1.00000 132 -4.1639 1.00000 133 -4.1602 1.00000 134 -4.1576 1.00000 135 -4.1420 1.00000 136 -4.1071 1.00000 137 -4.1047 1.00000 138 -4.0902 1.00000 139 -4.0809 1.00000 140 -4.0603 1.00000 141 -4.0560 1.00000 142 -4.0386 1.00000 143 -4.0197 1.00000 144 -3.9811 1.00000 145 -3.9725 1.00000 146 -3.9587 1.00000 147 -3.8780 1.00000 148 -3.8681 1.00000 149 -3.8587 1.00000 150 -3.8534 1.00000 151 -3.8482 1.00000 152 -3.8461 1.00000 153 -3.8176 1.00000 154 -3.7787 1.00000 155 -3.7776 1.00000 156 -3.7511 1.00000 157 -3.7299 1.00000 158 -3.7252 1.00000 159 -3.7128 1.00000 160 -3.7050 1.00000 161 -3.6733 1.00000 162 -3.6622 1.00000 163 -3.6570 1.00000 164 -3.6495 1.00000 165 -3.6410 1.00000 166 -3.6318 1.00000 167 -3.6090 1.00000 168 -3.6009 1.00000 169 -3.5953 1.00000 170 -3.5457 1.00000 171 -3.5401 1.00000 172 -3.5205 1.00000 173 -3.5127 1.00000 174 -3.5044 1.00000 175 -3.4995 1.00000 176 -3.4786 1.00000 177 -3.4764 1.00000 178 -3.4645 1.00000 179 -3.4564 1.00000 180 -3.4485 1.00000 181 -3.3926 1.00000 182 -3.3812 1.00000 183 -3.3607 1.00000 184 -3.3464 1.00000 185 -3.3426 1.00000 186 -3.3334 1.00000 187 -3.3200 1.00000 188 -3.3157 1.00000 189 -3.3021 1.00000 190 -3.2956 1.00000 191 -3.2906 1.00000 192 -3.2799 1.00000 193 -3.2699 1.00000 194 -3.2642 1.00000 195 -3.2513 1.00000 196 -3.2403 1.00000 197 -3.2072 1.00000 198 -3.1897 1.00000 199 -3.1053 1.00000 200 -3.0883 1.00000 201 -3.0821 1.00000 202 -3.0139 1.00000 203 -3.0034 1.00000 204 -2.9993 1.00000 205 -2.9867 1.00000 206 -2.9801 1.00000 207 -2.9541 1.00000 208 -2.8977 1.00000 209 -2.8884 1.00000 210 -2.8725 1.00000 211 -2.8685 1.00000 212 -2.8616 1.00000 213 -2.8518 1.00000 214 -2.7217 1.00000 215 -2.7131 1.00000 216 -2.7050 1.00000 217 -2.7007 1.00000 218 -2.6881 1.00000 219 -2.6614 1.00000 220 -2.5480 1.00000 221 -2.5408 1.00000 222 -2.5358 1.00000 223 -2.5299 1.00000 224 -2.5222 1.00000 225 -2.5179 1.00000 226 -2.5151 1.00000 227 -2.5133 1.00000 228 -2.5107 1.00000 229 -2.5071 1.00000 230 -2.4870 1.00000 231 -2.4703 1.00000 232 -2.4433 1.00000 233 -2.4322 1.00000 234 -2.4228 1.00000 235 -2.4138 1.00000 236 -2.3869 1.00000 237 -2.3306 1.00000 238 -2.3259 1.00000 239 -2.3222 1.00000 240 -2.3200 1.00000 241 -2.2716 1.00000 242 -2.2529 1.00000 243 -2.2395 1.00000 244 -2.1866 1.00000 245 -2.1459 1.00000 246 -2.1246 1.00000 247 -2.1204 1.00000 248 -2.0803 1.00000 249 -2.0685 1.00000 250 -2.0495 1.00000 251 -2.0442 1.00000 252 -1.9543 1.00000 253 -1.9482 1.00000 254 -1.9455 1.00000 255 -1.9259 1.00000 256 -1.8677 1.00000 257 -1.8631 1.00000 258 -1.8040 1.00000 259 -1.7551 1.00000 260 -1.7439 1.00000 261 -1.7360 1.00000 262 -1.7308 1.00000 263 -1.7170 1.00000 264 -1.7088 1.00000 265 -1.6948 1.00000 266 -1.6707 1.00000 267 -1.6390 1.00000 268 -1.5760 1.00000 269 -1.5580 1.00000 270 -1.5506 1.00000 271 -1.5464 1.00000 272 -1.5370 1.00000 273 -1.5324 1.00000 274 -1.4881 1.00000 275 -1.4806 1.00000 276 -1.4655 1.00000 277 -1.4576 1.00000 278 -1.4515 1.00000 279 -1.4443 1.00000 280 -1.4409 1.00000 281 -1.4224 1.00000 282 -1.4102 1.00000 283 -1.4052 1.00000 284 -1.3793 1.00000 285 -1.3572 1.00000 286 -1.3438 1.00000 287 -1.3342 1.00000 288 -1.2963 1.00000 289 -1.2735 1.00000 290 -1.2584 1.00000 291 -1.2541 1.00000 292 -1.2010 1.00000 293 -1.1958 1.00000 294 -1.1899 1.00000 295 -1.1890 1.00000 296 -1.1658 1.00000 297 -1.1352 1.00000 298 -1.0323 1.00000 299 -1.0195 1.00000 300 -0.9933 1.00000 301 -0.9829 1.00000 302 -0.9679 1.00000 303 -0.9655 1.00000 304 -0.9460 1.00000 305 -0.9217 1.00000 306 -0.8983 1.00000 307 -0.8650 1.00000 308 -0.8552 1.00000 309 -0.8337 1.00000 310 -0.7926 1.00000 311 -0.7809 1.00000 312 -0.7797 1.00000 313 -0.7562 1.00000 314 -0.7306 1.00000 315 -0.7135 1.00000 316 -0.7078 1.00000 317 -0.6629 1.00000 318 -0.6595 1.00000 319 -0.6506 1.00000 320 -0.6471 1.00000 321 -0.6024 1.00000 322 -0.5938 1.00000 323 -0.5623 1.00000 324 -0.5548 1.00000 325 -0.5334 1.00000 326 -0.5289 1.00000 327 -0.5238 1.00000 328 -0.5212 1.00000 329 -0.5119 1.00001 330 -0.4816 1.00032 331 -0.4789 1.00042 332 -0.4726 1.00077 333 -0.4695 1.00102 334 -0.4501 1.00497 335 -0.4450 1.00708 336 -0.3994 1.03373 337 -0.3606 0.77752 338 -0.3380 0.41425 339 -0.3293 0.27639 340 -0.3170 0.11792 341 -0.2783 -0.03474 342 -0.2740 -0.03239 343 -0.2678 -0.02735 344 -0.2653 -0.02506 345 -0.2582 -0.01866 346 -0.2533 -0.01461 347 -0.2373 -0.00538 348 -0.2344 -0.00437 349 -0.1098 -0.00000 350 -0.0839 -0.00000 351 -0.0771 -0.00000 352 -0.0409 -0.00000 353 -0.0313 -0.00000 354 -0.0152 -0.00000 355 -0.0063 -0.00000 356 -0.0001 -0.00000 357 0.1998 -0.00000 358 0.3072 -0.00000 359 0.3219 -0.00000 360 0.3253 -0.00000 361 0.4330 -0.00000 362 0.4833 -0.00000 363 0.4956 -0.00000 364 0.5079 -0.00000 365 0.6059 -0.00000 366 1.1406 0.00000 367 1.2528 0.00000 368 1.2606 0.00000 369 1.3374 0.00000 370 1.4403 0.00000 371 1.5365 0.00000 372 1.5830 0.00000 373 1.6276 0.00000 374 1.6293 0.00000 375 1.7199 0.00000 376 1.8262 0.00000 377 1.9499 0.00000 378 1.9589 0.00000 379 2.0113 0.00000 380 2.1319 0.00000 381 2.1400 0.00000 382 2.6185 0.00000 383 2.6383 0.00000 384 2.6449 0.00000 385 2.6938 0.00000 386 2.8438 0.00000 387 2.9447 0.00000 388 3.1726 0.00000 389 3.1740 0.00000 390 3.2116 0.00000 391 3.2403 0.00000 392 3.6387 0.00000 393 3.6858 0.00000 394 3.7979 0.00000 395 3.8360 0.00000 396 3.8943 0.00000 397 3.9520 0.00000 398 3.9974 0.00000 399 4.1004 0.00000 400 4.1145 0.00000 401 4.5218 0.00000 402 4.8932 0.00000 403 4.9057 0.00000 404 4.9167 0.00000 405 4.9840 0.00000 406 5.1020 0.00000 407 5.1156 0.00000 408 5.2647 0.00000 409 5.3133 0.00000 410 5.3201 0.00000 411 5.3609 0.00000 412 5.4114 0.00000 413 5.5835 0.00000 414 5.6050 0.00000 415 5.6697 0.00000 416 5.7262 0.00000 417 5.7870 0.00000 418 5.8325 0.00000 419 5.8392 0.00000 420 5.8451 0.00000 421 5.8548 0.00000 422 5.8761 0.00000 423 5.9071 0.00000 424 5.9647 0.00000 425 5.9923 0.00000 426 6.0780 0.00000 427 6.1375 0.00000 428 6.2503 0.00000 429 6.3506 0.00000 430 6.4047 0.00000 431 6.4866 0.00000 432 6.5124 0.00000 433 6.6093 0.00000 434 6.6235 0.00000 435 6.6443 0.00000 436 6.6601 0.00000 437 6.6783 0.00000 438 6.7149 0.00000 439 6.7612 0.00000 440 6.7830 0.00000 441 6.8037 0.00000 442 6.8247 0.00000 443 7.0125 0.00000 444 7.1117 0.00000 445 7.2102 0.00000 446 7.2391 0.00000 447 7.2918 0.00000 448 7.3801 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0772 1.00000 2 -22.0956 1.00000 3 -21.7247 1.00000 4 -19.6951 1.00000 5 -10.7024 1.00000 6 -10.3420 1.00000 7 -9.7878 1.00000 8 -9.7285 1.00000 9 -9.0504 1.00000 10 -8.4399 1.00000 11 -8.4383 1.00000 12 -8.3739 1.00000 13 -7.7861 1.00000 14 -7.6863 1.00000 15 -7.5504 1.00000 16 -7.5455 1.00000 17 -7.4226 1.00000 18 -7.2472 1.00000 19 -7.2352 1.00000 20 -7.2128 1.00000 21 -7.2103 1.00000 22 -7.1999 1.00000 23 -7.0544 1.00000 24 -7.0285 1.00000 25 -6.9772 1.00000 26 -6.9384 1.00000 27 -6.8716 1.00000 28 -6.8705 1.00000 29 -6.8283 1.00000 30 -6.8070 1.00000 31 -6.7970 1.00000 32 -6.7048 1.00000 33 -6.6938 1.00000 34 -6.6611 1.00000 35 -6.5902 1.00000 36 -6.5866 1.00000 37 -6.5708 1.00000 38 -6.4796 1.00000 39 -6.4709 1.00000 40 -6.4698 1.00000 41 -6.4496 1.00000 42 -6.4468 1.00000 43 -6.3409 1.00000 44 -6.3385 1.00000 45 -6.3188 1.00000 46 -6.2796 1.00000 47 -6.2258 1.00000 48 -6.2233 1.00000 49 -6.1607 1.00000 50 -6.1589 1.00000 51 -6.1417 1.00000 52 -6.1299 1.00000 53 -6.1136 1.00000 54 -6.1101 1.00000 55 -6.0992 1.00000 56 -6.0814 1.00000 57 -6.0741 1.00000 58 -6.0678 1.00000 59 -6.0610 1.00000 60 -6.0546 1.00000 61 -6.0537 1.00000 62 -6.0506 1.00000 63 -5.9854 1.00000 64 -5.9722 1.00000 65 -5.9501 1.00000 66 -5.8979 1.00000 67 -5.8960 1.00000 68 -5.8723 1.00000 69 -5.8339 1.00000 70 -5.8000 1.00000 71 -5.7836 1.00000 72 -5.7234 1.00000 73 -5.7223 1.00000 74 -5.7142 1.00000 75 -5.7121 1.00000 76 -5.6465 1.00000 77 -5.6431 1.00000 78 -5.6331 1.00000 79 -5.5153 1.00000 80 -5.5135 1.00000 81 -5.4064 1.00000 82 -5.4011 1.00000 83 -5.3601 1.00000 84 -5.3490 1.00000 85 -5.3116 1.00000 86 -5.2948 1.00000 87 -5.2805 1.00000 88 -5.1969 1.00000 89 -5.1882 1.00000 90 -5.1787 1.00000 91 -5.1739 1.00000 92 -5.1304 1.00000 93 -5.1212 1.00000 94 -5.1057 1.00000 95 -5.0968 1.00000 96 -5.0615 1.00000 97 -5.0161 1.00000 98 -5.0026 1.00000 99 -4.9625 1.00000 100 -4.9418 1.00000 101 -4.8980 1.00000 102 -4.8854 1.00000 103 -4.8770 1.00000 104 -4.8590 1.00000 105 -4.8542 1.00000 106 -4.8318 1.00000 107 -4.8240 1.00000 108 -4.7880 1.00000 109 -4.7347 1.00000 110 -4.7264 1.00000 111 -4.7078 1.00000 112 -4.7016 1.00000 113 -4.6729 1.00000 114 -4.6490 1.00000 115 -4.6186 1.00000 116 -4.5980 1.00000 117 -4.5632 1.00000 118 -4.4814 1.00000 119 -4.4782 1.00000 120 -4.4712 1.00000 121 -4.4352 1.00000 122 -4.4236 1.00000 123 -4.3558 1.00000 124 -4.3362 1.00000 125 -4.2766 1.00000 126 -4.2679 1.00000 127 -4.2601 1.00000 128 -4.2542 1.00000 129 -4.2404 1.00000 130 -4.2248 1.00000 131 -4.1653 1.00000 132 -4.1643 1.00000 133 -4.1597 1.00000 134 -4.1514 1.00000 135 -4.1472 1.00000 136 -4.1039 1.00000 137 -4.0965 1.00000 138 -4.0914 1.00000 139 -4.0835 1.00000 140 -4.0693 1.00000 141 -4.0533 1.00000 142 -4.0397 1.00000 143 -4.0244 1.00000 144 -4.0000 1.00000 145 -3.9731 1.00000 146 -3.9633 1.00000 147 -3.8773 1.00000 148 -3.8650 1.00000 149 -3.8586 1.00000 150 -3.8553 1.00000 151 -3.8474 1.00000 152 -3.8384 1.00000 153 -3.8179 1.00000 154 -3.7767 1.00000 155 -3.7699 1.00000 156 -3.7516 1.00000 157 -3.7344 1.00000 158 -3.7310 1.00000 159 -3.7120 1.00000 160 -3.7016 1.00000 161 -3.6787 1.00000 162 -3.6648 1.00000 163 -3.6597 1.00000 164 -3.6520 1.00000 165 -3.6444 1.00000 166 -3.6343 1.00000 167 -3.6183 1.00000 168 -3.6055 1.00000 169 -3.5956 1.00000 170 -3.5494 1.00000 171 -3.5432 1.00000 172 -3.5241 1.00000 173 -3.5158 1.00000 174 -3.5029 1.00000 175 -3.4970 1.00000 176 -3.4839 1.00000 177 -3.4789 1.00000 178 -3.4679 1.00000 179 -3.4574 1.00000 180 -3.4482 1.00000 181 -3.3917 1.00000 182 -3.3835 1.00000 183 -3.3625 1.00000 184 -3.3424 1.00000 185 -3.3357 1.00000 186 -3.3329 1.00000 187 -3.3205 1.00000 188 -3.3064 1.00000 189 -3.3014 1.00000 190 -3.2983 1.00000 191 -3.2812 1.00000 192 -3.2715 1.00000 193 -3.2652 1.00000 194 -3.2602 1.00000 195 -3.2506 1.00000 196 -3.2400 1.00000 197 -3.2143 1.00000 198 -3.1893 1.00000 199 -3.0960 1.00000 200 -3.0924 1.00000 201 -3.0779 1.00000 202 -3.0119 1.00000 203 -3.0072 1.00000 204 -3.0010 1.00000 205 -2.9835 1.00000 206 -2.9764 1.00000 207 -2.9637 1.00000 208 -2.8934 1.00000 209 -2.8904 1.00000 210 -2.8748 1.00000 211 -2.8724 1.00000 212 -2.8677 1.00000 213 -2.8517 1.00000 214 -2.7208 1.00000 215 -2.7156 1.00000 216 -2.7046 1.00000 217 -2.6998 1.00000 218 -2.6941 1.00000 219 -2.6497 1.00000 220 -2.5546 1.00000 221 -2.5417 1.00000 222 -2.5307 1.00000 223 -2.5281 1.00000 224 -2.5209 1.00000 225 -2.5177 1.00000 226 -2.5150 1.00000 227 -2.5134 1.00000 228 -2.5084 1.00000 229 -2.5066 1.00000 230 -2.4833 1.00000 231 -2.4717 1.00000 232 -2.4391 1.00000 233 -2.4304 1.00000 234 -2.4215 1.00000 235 -2.4120 1.00000 236 -2.3864 1.00000 237 -2.3347 1.00000 238 -2.3282 1.00000 239 -2.3223 1.00000 240 -2.3188 1.00000 241 -2.2722 1.00000 242 -2.2486 1.00000 243 -2.2407 1.00000 244 -2.1877 1.00000 245 -2.1478 1.00000 246 -2.1250 1.00000 247 -2.1174 1.00000 248 -2.0710 1.00000 249 -2.0673 1.00000 250 -2.0571 1.00000 251 -2.0424 1.00000 252 -1.9531 1.00000 253 -1.9514 1.00000 254 -1.9425 1.00000 255 -1.9262 1.00000 256 -1.8670 1.00000 257 -1.8609 1.00000 258 -1.7989 1.00000 259 -1.7577 1.00000 260 -1.7488 1.00000 261 -1.7438 1.00000 262 -1.7268 1.00000 263 -1.7222 1.00000 264 -1.7074 1.00000 265 -1.6991 1.00000 266 -1.6708 1.00000 267 -1.6305 1.00000 268 -1.5678 1.00000 269 -1.5616 1.00000 270 -1.5550 1.00000 271 -1.5472 1.00000 272 -1.5426 1.00000 273 -1.5375 1.00000 274 -1.4852 1.00000 275 -1.4805 1.00000 276 -1.4637 1.00000 277 -1.4526 1.00000 278 -1.4506 1.00000 279 -1.4450 1.00000 280 -1.4401 1.00000 281 -1.4189 1.00000 282 -1.4115 1.00000 283 -1.4053 1.00000 284 -1.3787 1.00000 285 -1.3569 1.00000 286 -1.3435 1.00000 287 -1.3339 1.00000 288 -1.2975 1.00000 289 -1.2788 1.00000 290 -1.2574 1.00000 291 -1.2553 1.00000 292 -1.2007 1.00000 293 -1.1948 1.00000 294 -1.1899 1.00000 295 -1.1869 1.00000 296 -1.1661 1.00000 297 -1.1336 1.00000 298 -1.0319 1.00000 299 -1.0206 1.00000 300 -0.9994 1.00000 301 -0.9818 1.00000 302 -0.9680 1.00000 303 -0.9657 1.00000 304 -0.9386 1.00000 305 -0.9209 1.00000 306 -0.9005 1.00000 307 -0.8652 1.00000 308 -0.8530 1.00000 309 -0.8336 1.00000 310 -0.7926 1.00000 311 -0.7803 1.00000 312 -0.7794 1.00000 313 -0.7570 1.00000 314 -0.7314 1.00000 315 -0.7137 1.00000 316 -0.7105 1.00000 317 -0.6612 1.00000 318 -0.6578 1.00000 319 -0.6538 1.00000 320 -0.6483 1.00000 321 -0.6026 1.00000 322 -0.5945 1.00000 323 -0.5632 1.00000 324 -0.5538 1.00000 325 -0.5377 1.00000 326 -0.5299 1.00000 327 -0.5265 1.00000 328 -0.5204 1.00000 329 -0.5100 1.00001 330 -0.4819 1.00031 331 -0.4765 1.00053 332 -0.4711 1.00088 333 -0.4695 1.00102 334 -0.4492 1.00528 335 -0.4446 1.00724 336 -0.4011 1.03474 337 -0.3564 0.71677 338 -0.3356 0.37439 339 -0.3241 0.20263 340 -0.3191 0.14066 341 -0.2764 -0.03389 342 -0.2692 -0.02864 343 -0.2661 -0.02583 344 -0.2635 -0.02346 345 -0.2556 -0.01645 346 -0.2496 -0.01186 347 -0.2371 -0.00532 348 -0.2339 -0.00421 349 -0.1071 -0.00000 350 -0.0840 -0.00000 351 -0.0703 -0.00000 352 -0.0482 -0.00000 353 -0.0344 -0.00000 354 -0.0198 -0.00000 355 -0.0067 -0.00000 356 -0.0051 -0.00000 357 0.1986 -0.00000 358 0.3123 -0.00000 359 0.3227 -0.00000 360 0.3251 -0.00000 361 0.4281 -0.00000 362 0.4784 -0.00000 363 0.4960 -0.00000 364 0.5065 -0.00000 365 0.6053 -0.00000 366 1.1425 0.00000 367 1.2572 0.00000 368 1.2605 0.00000 369 1.3289 0.00000 370 1.4351 0.00000 371 1.5315 0.00000 372 1.5922 0.00000 373 1.6266 0.00000 374 1.6291 0.00000 375 1.7116 0.00000 376 1.8442 0.00000 377 1.9489 0.00000 378 1.9542 0.00000 379 2.0073 0.00000 380 2.1328 0.00000 381 2.1361 0.00000 382 2.6180 0.00000 383 2.6349 0.00000 384 2.6513 0.00000 385 2.6880 0.00000 386 2.8271 0.00000 387 2.9653 0.00000 388 3.1732 0.00000 389 3.1757 0.00000 390 3.2083 0.00000 391 3.2387 0.00000 392 3.6398 0.00000 393 3.6996 0.00000 394 3.7655 0.00000 395 3.8217 0.00000 396 3.9179 0.00000 397 3.9505 0.00000 398 3.9809 0.00000 399 4.0949 0.00000 400 4.1284 0.00000 401 4.5475 0.00000 402 4.8491 0.00000 403 4.9054 0.00000 404 4.9131 0.00000 405 5.0385 0.00000 406 5.1031 0.00000 407 5.1600 0.00000 408 5.2427 0.00000 409 5.3076 0.00000 410 5.3367 0.00000 411 5.3530 0.00000 412 5.4134 0.00000 413 5.5771 0.00000 414 5.6205 0.00000 415 5.6536 0.00000 416 5.6940 0.00000 417 5.7719 0.00000 418 5.8077 0.00000 419 5.8360 0.00000 420 5.8468 0.00000 421 5.8540 0.00000 422 5.8659 0.00000 423 5.8867 0.00000 424 5.9213 0.00000 425 5.9788 0.00000 426 6.0834 0.00000 427 6.1749 0.00000 428 6.2618 0.00000 429 6.3488 0.00000 430 6.3977 0.00000 431 6.5093 0.00000 432 6.5435 0.00000 433 6.5875 0.00000 434 6.6339 0.00000 435 6.6402 0.00000 436 6.6595 0.00000 437 6.6650 0.00000 438 6.7374 0.00000 439 6.7569 0.00000 440 6.7687 0.00000 441 6.7863 0.00000 442 6.8834 0.00000 443 7.0178 0.00000 444 7.1773 0.00000 445 7.2163 0.00000 446 7.2526 0.00000 447 7.3369 0.00000 448 7.4132 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0773 1.00000 2 -22.0956 1.00000 3 -21.7248 1.00000 4 -19.6951 1.00000 5 -10.7024 1.00000 6 -10.3421 1.00000 7 -9.7875 1.00000 8 -9.2692 1.00000 9 -9.2667 1.00000 10 -9.2577 1.00000 11 -7.9646 1.00000 12 -7.9244 1.00000 13 -7.9200 1.00000 14 -7.7072 1.00000 15 -7.5735 1.00000 16 -7.5647 1.00000 17 -7.5585 1.00000 18 -7.1346 1.00000 19 -7.0977 1.00000 20 -7.0940 1.00000 21 -7.0898 1.00000 22 -7.0842 1.00000 23 -7.0773 1.00000 24 -6.9628 1.00000 25 -6.8069 1.00000 26 -6.8052 1.00000 27 -6.7971 1.00000 28 -6.7877 1.00000 29 -6.7825 1.00000 30 -6.7656 1.00000 31 -6.7320 1.00000 32 -6.7265 1.00000 33 -6.7250 1.00000 34 -6.7231 1.00000 35 -6.7192 1.00000 36 -6.7139 1.00000 37 -6.5872 1.00000 38 -6.5834 1.00000 39 -6.5825 1.00000 40 -6.5793 1.00000 41 -6.5740 1.00000 42 -6.5601 1.00000 43 -6.5315 1.00000 44 -6.5284 1.00000 45 -6.5194 1.00000 46 -6.2877 1.00000 47 -6.2871 1.00000 48 -6.2819 1.00000 49 -6.2799 1.00000 50 -6.2735 1.00000 51 -6.2672 1.00000 52 -6.1659 1.00000 53 -6.1538 1.00000 54 -6.1478 1.00000 55 -6.1267 1.00000 56 -6.0858 1.00000 57 -6.0846 1.00000 58 -6.0828 1.00000 59 -6.0817 1.00000 60 -6.0801 1.00000 61 -5.9552 1.00000 62 -5.8744 1.00000 63 -5.8136 1.00000 64 -5.8000 1.00000 65 -5.7829 1.00000 66 -5.7784 1.00000 67 -5.7769 1.00000 68 -5.7744 1.00000 69 -5.7701 1.00000 70 -5.7692 1.00000 71 -5.7599 1.00000 72 -5.7400 1.00000 73 -5.7329 1.00000 74 -5.7307 1.00000 75 -5.6608 1.00000 76 -5.6492 1.00000 77 -5.6474 1.00000 78 -5.6411 1.00000 79 -5.6305 1.00000 80 -5.6278 1.00000 81 -5.6212 1.00000 82 -5.5172 1.00000 83 -5.5147 1.00000 84 -5.4936 1.00000 85 -5.3043 1.00000 86 -5.2961 1.00000 87 -5.2884 1.00000 88 -5.2110 1.00000 89 -5.1704 1.00000 90 -5.1680 1.00000 91 -5.1644 1.00000 92 -5.1623 1.00000 93 -5.1613 1.00000 94 -5.1573 1.00000 95 -5.1492 1.00000 96 -5.1404 1.00000 97 -5.1327 1.00000 98 -5.1034 1.00000 99 -5.0156 1.00000 100 -5.0100 1.00000 101 -5.0083 1.00000 102 -4.9195 1.00000 103 -4.8876 1.00000 104 -4.8244 1.00000 105 -4.8191 1.00000 106 -4.8170 1.00000 107 -4.8081 1.00000 108 -4.7976 1.00000 109 -4.7892 1.00000 110 -4.7336 1.00000 111 -4.6623 1.00000 112 -4.6602 1.00000 113 -4.6385 1.00000 114 -4.5362 1.00000 115 -4.5312 1.00000 116 -4.5138 1.00000 117 -4.4390 1.00000 118 -4.4361 1.00000 119 -4.4336 1.00000 120 -4.4299 1.00000 121 -4.4273 1.00000 122 -4.4230 1.00000 123 -4.4218 1.00000 124 -4.4191 1.00000 125 -4.4128 1.00000 126 -4.4099 1.00000 127 -4.4085 1.00000 128 -4.3751 1.00000 129 -4.1580 1.00000 130 -4.1304 1.00000 131 -4.1264 1.00000 132 -4.1164 1.00000 133 -4.1057 1.00000 134 -4.1033 1.00000 135 -4.0937 1.00000 136 -4.0913 1.00000 137 -4.0748 1.00000 138 -4.0551 1.00000 139 -4.0381 1.00000 140 -4.0144 1.00000 141 -3.9605 1.00000 142 -3.9554 1.00000 143 -3.9469 1.00000 144 -3.9439 1.00000 145 -3.9363 1.00000 146 -3.9350 1.00000 147 -3.8659 1.00000 148 -3.8606 1.00000 149 -3.8581 1.00000 150 -3.8557 1.00000 151 -3.8542 1.00000 152 -3.8510 1.00000 153 -3.8446 1.00000 154 -3.8291 1.00000 155 -3.8205 1.00000 156 -3.7907 1.00000 157 -3.7799 1.00000 158 -3.7758 1.00000 159 -3.7746 1.00000 160 -3.7607 1.00000 161 -3.7537 1.00000 162 -3.7176 1.00000 163 -3.7063 1.00000 164 -3.6890 1.00000 165 -3.6319 1.00000 166 -3.6291 1.00000 167 -3.5922 1.00000 168 -3.5750 1.00000 169 -3.5715 1.00000 170 -3.5680 1.00000 171 -3.5654 1.00000 172 -3.5599 1.00000 173 -3.5563 1.00000 174 -3.5530 1.00000 175 -3.5488 1.00000 176 -3.5418 1.00000 177 -3.5269 1.00000 178 -3.5233 1.00000 179 -3.5098 1.00000 180 -3.4739 1.00000 181 -3.4705 1.00000 182 -3.4685 1.00000 183 -3.4193 1.00000 184 -3.4134 1.00000 185 -3.4007 1.00000 186 -3.3865 1.00000 187 -3.3840 1.00000 188 -3.3691 1.00000 189 -3.3291 1.00000 190 -3.3231 1.00000 191 -3.2585 1.00000 192 -3.2496 1.00000 193 -3.2320 1.00000 194 -3.2260 1.00000 195 -3.2151 1.00000 196 -3.1329 1.00000 197 -3.1276 1.00000 198 -3.1253 1.00000 199 -3.1191 1.00000 200 -3.1120 1.00000 201 -3.0929 1.00000 202 -3.0562 1.00000 203 -3.0454 1.00000 204 -3.0207 1.00000 205 -2.9718 1.00000 206 -2.9515 1.00000 207 -2.9477 1.00000 208 -2.8910 1.00000 209 -2.8553 1.00000 210 -2.8258 1.00000 211 -2.8212 1.00000 212 -2.5775 1.00000 213 -2.5679 1.00000 214 -2.5539 1.00000 215 -2.5053 1.00000 216 -2.4987 1.00000 217 -2.4970 1.00000 218 -2.4903 1.00000 219 -2.4861 1.00000 220 -2.4812 1.00000 221 -2.4544 1.00000 222 -2.4483 1.00000 223 -2.4384 1.00000 224 -2.4028 1.00000 225 -2.3933 1.00000 226 -2.3861 1.00000 227 -2.3763 1.00000 228 -2.3636 1.00000 229 -2.3531 1.00000 230 -2.3445 1.00000 231 -2.3359 1.00000 232 -2.3318 1.00000 233 -2.3242 1.00000 234 -2.3136 1.00000 235 -2.3075 1.00000 236 -2.2958 1.00000 237 -2.2908 1.00000 238 -2.2194 1.00000 239 -2.2130 1.00000 240 -2.2055 1.00000 241 -2.1971 1.00000 242 -2.1965 1.00000 243 -2.1928 1.00000 244 -2.1820 1.00000 245 -2.1683 1.00000 246 -2.1272 1.00000 247 -2.0709 1.00000 248 -2.0675 1.00000 249 -2.0598 1.00000 250 -2.0540 1.00000 251 -2.0515 1.00000 252 -2.0409 1.00000 253 -2.0318 1.00000 254 -2.0058 1.00000 255 -2.0009 1.00000 256 -1.9911 1.00000 257 -1.9816 1.00000 258 -1.9632 1.00000 259 -1.9585 1.00000 260 -1.9533 1.00000 261 -1.7666 1.00000 262 -1.7256 1.00000 263 -1.7080 1.00000 264 -1.6330 1.00000 265 -1.6141 1.00000 266 -1.6071 1.00000 267 -1.6011 1.00000 268 -1.5626 1.00000 269 -1.5542 1.00000 270 -1.5498 1.00000 271 -1.5469 1.00000 272 -1.5411 1.00000 273 -1.5194 1.00000 274 -1.4536 1.00000 275 -1.4482 1.00000 276 -1.4320 1.00000 277 -1.3467 1.00000 278 -1.3379 1.00000 279 -1.3313 1.00000 280 -1.3268 1.00000 281 -1.3225 1.00000 282 -1.3172 1.00000 283 -1.3135 1.00000 284 -1.3085 1.00000 285 -1.2819 1.00000 286 -1.2268 1.00000 287 -1.2053 1.00000 288 -1.1953 1.00000 289 -1.1834 1.00000 290 -1.1796 1.00000 291 -1.1728 1.00000 292 -1.1679 1.00000 293 -1.1576 1.00000 294 -1.1562 1.00000 295 -1.1533 1.00000 296 -1.1493 1.00000 297 -1.1292 1.00000 298 -1.1211 1.00000 299 -1.1193 1.00000 300 -1.1137 1.00000 301 -1.0705 1.00000 302 -1.0611 1.00000 303 -1.0305 1.00000 304 -0.9558 1.00000 305 -0.8883 1.00000 306 -0.8796 1.00000 307 -0.8704 1.00000 308 -0.8603 1.00000 309 -0.8566 1.00000 310 -0.8095 1.00000 311 -0.7680 1.00000 312 -0.7604 1.00000 313 -0.7521 1.00000 314 -0.6917 1.00000 315 -0.6805 1.00000 316 -0.6784 1.00000 317 -0.6742 1.00000 318 -0.6702 1.00000 319 -0.6507 1.00000 320 -0.6481 1.00000 321 -0.6398 1.00000 322 -0.6229 1.00000 323 -0.5863 1.00000 324 -0.5789 1.00000 325 -0.5747 1.00000 326 -0.5709 1.00000 327 -0.5638 1.00000 328 -0.5563 1.00000 329 -0.5467 1.00000 330 -0.5405 1.00000 331 -0.5294 1.00000 332 -0.5254 1.00000 333 -0.5229 1.00000 334 -0.5192 1.00000 335 -0.5161 1.00001 336 -0.5080 1.00002 337 -0.5043 1.00003 338 -0.5009 1.00004 339 -0.4988 1.00005 340 -0.4764 1.00053 341 -0.4683 1.00114 342 -0.4626 1.00186 343 -0.3545 0.68724 344 -0.2392 -0.00617 345 -0.2318 -0.00359 346 -0.2299 -0.00310 347 -0.2232 -0.00180 348 -0.2197 -0.00134 349 -0.2015 -0.00023 350 -0.1772 -0.00001 351 -0.1764 -0.00001 352 -0.1403 -0.00000 353 0.0902 -0.00000 354 0.0928 -0.00000 355 0.1075 -0.00000 356 0.1111 -0.00000 357 0.1121 -0.00000 358 0.1188 -0.00000 359 0.3156 -0.00000 360 0.3252 -0.00000 361 0.3344 -0.00000 362 0.3379 -0.00000 363 0.3419 -0.00000 364 0.3430 -0.00000 365 0.4504 -0.00000 366 0.4677 -0.00000 367 0.5379 -0.00000 368 0.8564 -0.00000 369 0.8760 -0.00000 370 0.9817 -0.00000 371 1.3640 0.00000 372 1.3737 0.00000 373 1.3861 0.00000 374 1.3971 0.00000 375 1.4010 0.00000 376 1.5510 0.00000 377 1.9573 0.00000 378 2.3967 0.00000 379 2.4271 0.00000 380 2.4726 0.00000 381 2.5534 0.00000 382 2.5805 0.00000 383 2.7113 0.00000 384 2.9434 0.00000 385 2.9471 0.00000 386 2.9494 0.00000 387 3.4138 0.00000 388 3.4183 0.00000 389 3.4262 0.00000 390 3.6424 0.00000 391 3.6524 0.00000 392 3.6717 0.00000 393 3.6923 0.00000 394 3.7001 0.00000 395 3.8347 0.00000 396 3.8794 0.00000 397 3.8886 0.00000 398 3.9000 0.00000 399 4.2904 0.00000 400 4.2995 0.00000 401 4.3106 0.00000 402 4.5311 0.00000 403 4.5608 0.00000 404 4.5948 0.00000 405 4.6100 0.00000 406 4.7928 0.00000 407 4.9242 0.00000 408 5.1321 0.00000 409 5.2474 0.00000 410 5.2872 0.00000 411 5.3852 0.00000 412 5.5301 0.00000 413 5.6485 0.00000 414 5.6713 0.00000 415 5.6909 0.00000 416 5.7202 0.00000 417 5.7655 0.00000 418 5.8009 0.00000 419 5.8609 0.00000 420 5.8866 0.00000 421 5.9303 0.00000 422 6.0483 0.00000 423 6.1032 0.00000 424 6.1674 0.00000 425 6.2642 0.00000 426 6.2864 0.00000 427 6.3137 0.00000 428 6.3425 0.00000 429 6.3927 0.00000 430 6.4596 0.00000 431 6.4825 0.00000 432 6.4984 0.00000 433 6.5093 0.00000 434 6.5361 0.00000 435 6.5601 0.00000 436 6.6227 0.00000 437 6.6892 0.00000 438 6.7328 0.00000 439 6.8289 0.00000 440 6.8575 0.00000 441 6.8739 0.00000 442 7.2671 0.00000 443 7.4762 0.00000 444 7.5823 0.00000 445 7.6571 0.00000 446 7.8189 0.00000 447 7.9927 0.00000 448 8.0608 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 -6.637 -0.000 0.001 -0.012 0.000 -6.735 -0.000 -0.001 -0.000 -6.628 -0.000 0.001 -0.001 -0.000 -6.726 -0.012 0.001 -0.000 -6.638 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 -6.735 -0.000 0.001 -0.012 0.000 -6.818 -0.000 -0.001 -0.000 -6.726 -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 -0.011 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 -6.637 -0.000 0.001 -0.012 0.000 -6.735 -0.000 -0.001 -0.000 -6.628 0.000 0.001 -0.001 -0.000 -6.726 -0.012 0.001 0.000 -6.638 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 -6.735 -0.000 0.001 -0.012 0.000 -6.818 -0.000 -0.001 -0.000 -6.726 -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 -0.011 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 3.208 0.005 -0.005 -0.246 0.003 -2.168 -0.004 0.003 0.056 -0.002 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.050 -0.002 0.010 -0.243 -0.004 -2.269 0.001 -0.007 0.062 -0.000 0.000 -0.279 0.001 0.000 0.017 -0.005 -0.002 4.435 -0.004 0.005 0.003 0.001 -2.850 0.002 -0.003 0.832 -0.134 -0.000 -0.346 0.001 -0.000 -0.246 0.010 -0.004 4.030 0.007 0.064 -0.007 0.002 -2.256 -0.005 0.000 -0.001 -0.000 0.000 -0.279 0.000 0.003 -0.243 0.005 0.007 3.210 -0.002 0.054 -0.003 -0.005 -2.169 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.168 -0.004 0.003 0.064 -0.002 2.762 0.003 -0.003 0.074 0.002 0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.269 0.001 -0.007 0.054 0.003 2.315 -0.001 0.005 0.075 0.000 -0.000 0.265 -0.001 -0.000 -0.018 0.003 0.001 -2.850 0.002 -0.003 -0.003 -0.001 3.045 -0.001 0.002 -0.718 0.092 0.000 0.398 -0.001 -0.000 0.056 -0.007 0.002 -2.256 -0.005 0.074 0.005 -0.001 2.305 0.003 0.000 0.000 0.000 -0.000 0.265 -0.000 -0.002 0.062 -0.003 -0.005 -2.169 0.002 0.075 0.002 0.003 2.764 -0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.000 0.832 0.000 -0.001 0.000 0.000 -0.718 0.000 -0.000 2.340 -0.478 -0.000 0.197 0.000 0.000 -0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.478 0.121 -0.000 -0.071 0.000 0.000 0.000 -0.279 -0.000 -0.000 -0.052 -0.000 0.265 0.000 0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015 0.000 0.001 -0.346 0.000 -0.001 -0.000 -0.001 0.398 -0.000 0.000 0.197 -0.071 0.000 0.158 -0.000 -0.000 -0.052 0.000 0.001 -0.279 0.000 0.052 -0.000 -0.001 0.265 -0.000 0.000 0.000 0.000 -0.000 0.282 -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 0.009 -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) -37.67743 E6 (eV) : -19.9066 E8 (eV) : -17.7709 % 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 385586.02398384818.02885************ -179.15610 334.70027 164.38466 Hartree395712.65216395123.50378************ -71.35046 227.81501 186.07125 E(xc) -2991.10256 -2991.82563 -3010.47615 -0.48306 0.44029 -0.17561 Local ************************799285.52173 225.20625 -556.33168 -359.79474 n-local 312.12440 310.18701 249.77706 0.03620 0.26370 -0.73320 augment 3335.99512 3337.24814 3448.72681 1.37578 -0.91566 0.65512 Kinetic 9855.48516 9861.46298 10167.06900 26.34394 -7.85071 11.30149 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64808 -39.58326 -26.57497 -0.00013 -0.01868 -0.03407 ------------------------------------------------------------------------------------- Total -64.37451 -66.88340 7.47367 1.97241 -1.89747 1.67490 in kB -33.34967 -34.64941 3.87179 1.02182 -0.98300 0.86769 external pressure = -21.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.341E+00 -.194E+00 0.287E+04 0.348E+00 0.195E+00 -.287E+04 -.148E-01 0.670E-02 -.115E+01 -.289E-03 0.246E-03 0.512E-03 -.114E+00 -.687E-02 0.287E+04 0.111E+00 0.195E-01 -.287E+04 0.116E-02 -.171E-01 -.114E+01 0.391E-04 -.230E-03 0.426E-03 -.491E+00 -.577E+00 0.287E+04 0.483E+00 0.575E+00 -.287E+04 0.134E-01 0.984E-02 -.115E+01 0.472E-03 0.346E-03 0.198E-03 -.133E+00 -.463E+00 0.287E+04 0.131E+00 0.468E+00 -.287E+04 -.195E-02 -.514E-03 -.120E+01 0.620E-03 -.425E-04 0.121E-03 -.332E+00 -.161E-01 0.287E+04 0.328E+00 -.499E-02 -.287E+04 -.449E-02 0.172E-01 -.116E+01 -.187E-03 0.167E-03 0.396E-03 -.828E+00 -.201E+00 0.287E+04 0.769E+00 0.178E+00 -.287E+04 0.402E-01 0.193E-01 -.119E+01 0.268E-03 0.875E-04 -.426E-04 -.763E+00 -.108E-01 0.287E+04 0.758E+00 0.112E-01 -.287E+04 0.213E-02 -.380E-02 -.120E+01 0.161E-03 0.488E-03 0.166E-03 0.112E+00 -.150E+00 0.287E+04 -.132E+00 0.167E+00 -.287E+04 0.953E-02 -.147E-01 -.116E+01 0.194E-03 -.324E-03 0.359E-03 0.115E+00 0.373E+00 0.287E+04 -.117E+00 -.324E+00 -.287E+04 -.174E-02 -.292E-01 -.119E+01 -.472E-04 0.162E-04 0.548E-04 0.380E+00 0.239E+00 0.287E+04 -.367E+00 -.211E+00 -.287E+04 -.178E-01 -.148E-01 -.117E+01 -.509E-03 0.384E-05 0.410E-03 0.135E+00 0.386E+00 0.287E+04 -.135E+00 -.380E+00 -.287E+04 0.973E-03 -.624E-03 -.121E+01 -.611E-03 -.184E-03 0.421E-03 0.451E+00 -.207E+00 0.287E+04 -.471E+00 0.222E+00 -.287E+04 0.197E-01 -.271E-02 -.117E+01 0.326E-03 0.523E-04 0.150E-03 0.109E+00 0.345E+00 0.287E+04 -.692E-01 -.363E+00 -.287E+04 -.251E-01 0.125E-01 -.118E+01 -.231E-03 0.113E-04 0.676E-04 0.289E+00 0.634E-01 0.287E+04 -.287E+00 -.813E-01 -.287E+04 0.618E-02 0.173E-01 -.116E+01 0.116E-03 0.153E-04 0.134E-03 0.597E+00 0.376E+00 0.287E+04 -.569E+00 -.370E+00 -.287E+04 -.207E-01 -.987E-02 -.117E+01 -.232E-03 -.359E-03 0.445E-03 0.806E+00 0.131E+00 0.287E+04 -.806E+00 -.126E+00 -.287E+04 -.446E-02 -.276E-02 -.110E+01 -.887E-04 -.293E-03 0.318E-03 0.453E+00 0.457E-02 0.105E+04 -.456E+00 -.213E-01 -.105E+04 0.158E-02 -.883E-02 -.281E+00 -.503E-03 -.148E-03 0.404E-03 -.188E+01 -.517E+00 0.105E+04 0.190E+01 0.521E+00 -.105E+04 -.511E-02 -.259E-02 -.266E+00 0.278E-03 0.606E-03 0.221E-03 -.181E+01 -.135E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.896E-02 -.159E-01 -.219E+00 0.375E-03 0.223E-03 -.567E-04 0.237E+01 0.312E+00 0.105E+04 -.236E+01 -.323E+00 -.105E+04 0.375E-01 -.289E-01 -.141E+00 -.415E-03 0.562E-04 0.536E-03 0.398E+00 0.189E+01 0.105E+04 -.429E+00 -.188E+01 -.105E+04 0.139E-01 -.240E-01 -.276E+00 -.342E-03 -.215E-03 0.267E-03 0.308E+01 0.189E+01 0.105E+04 -.309E+01 -.187E+01 -.105E+04 -.125E-01 0.140E-01 -.160E+00 -.301E-06 -.421E-03 0.411E-03 -.190E-01 -.411E+00 0.105E+04 0.331E-01 0.444E+00 -.105E+04 0.342E-02 -.305E-01 -.275E+00 0.614E-03 -.690E-04 0.214E-03 -.161E+01 -.361E+00 0.105E+04 0.168E+01 0.408E+00 -.105E+04 0.160E-01 -.723E-02 -.259E+00 0.436E-03 0.221E-03 0.292E-03 -.259E+01 -.903E+00 0.106E+04 0.258E+01 0.930E+00 -.106E+04 0.176E-01 -.183E-01 -.288E+00 0.300E-03 0.386E-03 -.453E-04 -.660E+00 -.306E+01 0.106E+04 0.665E+00 0.305E+01 -.106E+04 0.577E-02 0.120E-01 -.296E+00 0.500E-03 0.157E-03 0.920E-04 0.202E+01 -.569E+00 0.106E+04 -.204E+01 0.560E+00 -.106E+04 -.238E-01 -.211E-01 -.174E+00 -.163E-03 -.217E-03 0.320E-03 0.188E+01 -.914E-01 0.105E+04 -.189E+01 0.404E-01 -.105E+04 0.456E-02 -.254E-01 -.275E+00 -.373E-03 -.186E-03 0.506E-03 -.288E+01 0.184E+01 0.105E+04 0.287E+01 -.183E+01 -.105E+04 0.278E-01 -.345E-01 -.301E+00 0.931E-04 0.305E-03 0.139E-03 -.299E+00 0.151E+01 0.105E+04 0.295E+00 -.150E+01 -.105E+04 0.170E-01 -.127E-01 -.278E+00 -.655E-03 -.309E-03 0.373E-03 0.114E+01 0.227E+01 0.106E+04 -.120E+01 -.224E+01 -.106E+04 -.156E-02 -.969E-02 -.282E+00 -.529E-03 -.282E-03 0.221E-03 -.254E+00 -.115E+01 0.105E+04 0.266E+00 0.116E+01 -.105E+04 -.724E-02 -.302E-02 -.287E+00 0.384E-03 -.111E-03 0.268E-03 0.151E+01 0.119E+02 -.759E+03 -.173E+01 -.118E+02 0.759E+03 0.231E+00 -.120E+00 0.153E+00 -.306E-03 -.462E-03 -.319E-03 0.110E+02 -.119E+02 -.773E+03 -.110E+02 0.117E+02 0.773E+03 0.237E-02 0.191E+00 0.215E+00 -.484E-03 0.124E-03 -.127E-03 0.152E+02 0.770E+01 -.786E+03 -.149E+02 -.754E+01 0.786E+03 -.268E+00 -.164E+00 0.945E-01 -.263E-04 -.990E-04 -.285E-03 0.578E+01 -.468E+01 -.780E+03 -.576E+01 0.468E+01 0.779E+03 -.270E-01 -.202E-02 0.472E+00 0.152E-04 0.222E-03 -.310E-03 -.203E+01 0.134E+02 -.776E+03 0.207E+01 -.134E+02 0.776E+03 -.468E-01 -.302E-01 0.557E+00 -.508E-03 -.307E-03 -.166E-03 -.654E+00 -.411E-01 -.789E+03 0.669E+00 0.401E-01 0.788E+03 -.827E-02 0.872E-02 0.489E+00 0.108E-03 0.289E-04 -.449E-03 0.407E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.402E-02 -.548E-02 0.468E+00 0.357E-04 -.752E-04 -.321E-03 0.467E+01 -.450E+01 -.782E+03 -.463E+01 0.449E+01 0.782E+03 -.446E-01 0.107E-01 0.553E+00 -.408E-03 -.340E-03 -.390E-04 -.105E+02 -.683E+01 -.779E+03 0.105E+02 0.683E+01 0.779E+03 0.104E-01 -.581E-02 0.476E+00 0.536E-03 0.348E-03 -.369E-03 -.123E+02 0.805E+01 -.758E+03 0.123E+02 -.811E+01 0.757E+03 -.393E-03 0.664E-01 0.572E+00 -.130E-03 -.751E-04 -.696E-04 -.624E+01 -.117E+02 -.752E+03 0.622E+01 0.117E+02 0.752E+03 0.208E-01 -.100E-01 0.448E+00 -.641E-04 0.195E-03 -.121E-03 -.342E+01 0.354E+01 -.778E+03 0.345E+01 -.357E+01 0.778E+03 -.344E-01 0.302E-01 0.558E+00 0.460E-03 0.356E-03 -.118E-03 -.506E+01 -.800E+01 -.784E+03 0.506E+01 0.798E+01 0.784E+03 -.104E-01 0.248E-01 0.479E+00 0.321E-03 0.356E-03 -.317E-03 0.182E+01 0.137E+01 -.783E+03 -.186E+01 -.133E+01 0.783E+03 0.356E-01 -.360E-01 0.549E+00 0.534E-03 0.882E-05 0.153E-04 0.990E+00 -.126E+02 -.775E+03 -.105E+01 0.126E+02 0.774E+03 0.623E-01 -.130E-01 0.569E+00 -.214E-04 -.388E-04 0.716E-04 -.395E+01 0.398E+01 -.792E+03 0.394E+01 -.398E+01 0.792E+03 0.145E-01 0.868E-02 0.402E+00 -.624E-04 -.242E-03 0.137E-03 -.388E+02 0.205E+02 -.243E+04 0.393E+02 -.205E+02 0.243E+04 -.514E+00 0.461E-01 0.741E+00 -.201E-04 -.119E-03 -.169E-03 0.433E+01 0.777E+02 -.256E+04 -.413E+01 -.781E+02 0.256E+04 -.209E+00 0.361E+00 0.965E+00 -.131E-03 -.339E-03 -.293E-03 0.588E+02 0.183E+02 -.244E+04 -.589E+02 -.184E+02 0.244E+04 0.109E+00 0.969E-01 0.200E+01 -.238E-03 -.678E-04 -.290E-03 -.314E+02 0.519E+02 -.260E+04 0.314E+02 -.519E+02 0.260E+04 -.222E-02 0.185E-01 0.689E+00 -.194E-03 -.250E-03 -.130E-04 0.106E+02 -.814E+02 -.253E+04 -.105E+02 0.818E+02 0.253E+04 -.200E+00 -.403E+00 0.805E+00 -.198E-03 0.254E-03 -.159E-03 0.484E+01 -.210E+02 -.263E+04 -.485E+01 0.210E+02 0.263E+04 0.161E-01 0.150E-01 0.927E+00 -.189E-03 -.230E-03 -.955E-04 0.420E+02 -.469E+02 -.259E+04 -.421E+02 0.471E+02 0.259E+04 0.147E+00 -.249E+00 0.731E+00 -.243E-03 0.180E-03 -.309E-03 0.144E+01 0.118E+02 -.263E+04 -.144E+01 -.118E+02 0.263E+04 -.714E-02 0.242E-01 0.938E+00 -.209E-04 -.142E-03 -.191E-03 0.322E+02 0.403E+02 -.260E+04 -.324E+02 -.407E+02 0.260E+04 0.208E+00 0.384E+00 0.120E+01 0.635E-04 -.175E-03 -.270E-03 0.355E+02 0.660E+01 -.260E+04 -.358E+02 -.659E+01 0.259E+04 0.393E+00 -.222E-01 0.105E+01 0.157E-04 0.163E-03 -.268E-03 -.611E+01 0.162E+02 -.263E+04 0.610E+01 -.162E+02 0.263E+04 0.337E-02 -.493E-02 0.972E+00 0.265E-03 -.223E-04 -.805E-04 -.520E+02 0.975E+01 -.258E+04 0.520E+02 -.974E+01 0.258E+04 -.539E-01 -.607E-02 0.824E+00 0.243E-03 0.103E-03 -.502E-04 -.540E+01 0.278E+01 -.263E+04 0.540E+01 -.285E+01 0.263E+04 -.307E-02 0.715E-01 0.982E+00 0.895E-04 0.248E-03 -.347E-03 -.434E+02 -.550E+02 -.257E+04 0.434E+02 0.550E+02 0.257E+04 -.892E-03 0.288E-01 0.572E+00 0.904E-04 0.195E-03 -.161E-03 -.819E+00 -.310E+02 -.262E+04 0.846E+00 0.310E+02 0.262E+04 -.235E-01 0.291E-01 0.954E+00 0.121E-03 0.139E-03 -.191E-03 -.105E+02 -.203E+02 -.262E+04 0.104E+02 0.203E+02 0.262E+04 0.383E-01 -.238E-02 0.975E+00 0.353E-03 0.682E-04 -.309E-03 -.439E+02 0.924E+02 -.271E+03 0.477E+02 -.996E+02 0.269E+03 -.359E+01 0.722E+01 0.147E+01 0.445E-05 -.368E-04 0.191E-04 -.460E+02 -.661E+02 -.245E+03 0.503E+02 0.727E+02 0.239E+03 -.376E+01 -.588E+01 0.483E+01 0.540E-05 0.172E-05 0.921E-05 -.365E+02 0.335E+00 -.316E+03 0.437E+02 0.191E+00 0.318E+03 -.716E+01 -.462E+00 -.208E+01 -.452E-05 -.167E-04 0.250E-04 0.572E+02 -.761E+02 -.326E+03 -.611E+02 0.831E+02 0.328E+03 0.394E+01 -.704E+01 -.169E+01 -.460E-04 0.214E-04 0.271E-04 0.690E+01 0.284E+02 -.167E+04 -.365E+02 -.223E+02 0.170E+04 0.288E+02 -.677E+01 -.249E+02 0.346E-05 -.768E-04 0.563E-04 0.140E+03 0.642E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.163E+02 0.372E+02 0.623E+01 -.243E-03 -.137E-03 0.208E-03 -.320E+03 0.291E+02 -.145E+04 0.368E+03 -.308E+02 0.144E+04 -.487E+02 0.196E+01 0.590E+01 0.152E-03 -.144E-03 0.102E-03 0.123E+03 -.220E+03 -.141E+04 -.141E+03 0.253E+03 0.143E+04 0.187E+02 -.352E+02 -.196E+02 -.171E-03 0.107E-03 0.167E-03 0.109E+03 0.143E+03 -.147E+04 -.114E+03 -.152E+03 0.147E+04 0.383E+01 0.115E+02 -.343E+00 -.455E-04 -.891E-04 0.164E-03 ----------------------------------------------------------------------------------------------- -.828E+01 -.262E+01 0.305E+02 -.526E-12 0.256E-12 0.246E-10 0.828E+01 0.262E+01 -.305E+02 -.337E-03 -.367E-03 0.309E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08828 6.40163 29.04885 -0.008198 0.008016 -0.181650 9.70237 8.80209 29.04889 -0.001397 -0.004711 -0.183858 8.31650 6.40158 29.04907 0.005613 0.007940 -0.180230 6.93071 8.80194 29.04897 -0.003063 0.004857 -0.213498 12.47376 4.00115 29.04804 -0.008764 -0.003693 -0.168943 11.08768 1.60047 29.04841 -0.018921 -0.003928 -0.212664 9.70231 4.00136 29.04880 -0.002204 -0.002960 -0.210671 2.77286 1.60058 29.04813 -0.009902 0.001961 -0.172767 15.24591 8.80245 29.04876 -0.003360 0.020388 -0.205669 13.86001 6.40208 29.04836 -0.005069 0.013634 -0.170382 12.47412 8.80204 29.04867 0.000506 0.005178 -0.207815 5.54490 6.40192 29.04879 0.000187 0.012307 -0.170295 8.31691 1.60065 29.04860 0.014676 -0.005366 -0.212203 6.93101 4.00121 29.04869 0.008365 -0.000633 -0.170922 5.54518 1.60069 29.04830 0.006868 -0.004374 -0.170930 4.15908 4.00131 29.04794 -0.004087 0.002272 -0.192377 12.47376 7.20139 2.26713 -0.002018 -0.025626 0.123637 11.08823 4.80174 2.26709 0.016690 0.002803 0.115832 9.70227 7.20160 2.26771 0.003165 -0.008367 0.171594 2.77389 4.80052 2.26847 0.041360 -0.040361 0.234878 5.54443 0.00051 2.26698 -0.016762 -0.005846 0.118646 4.15847 2.40204 2.26808 -0.019694 0.037817 0.215391 2.77323 0.00047 2.26698 0.018152 0.002438 0.106233 1.38817 2.40151 2.26751 0.085747 0.040099 0.178081 8.31654 4.80186 2.26727 0.005618 0.008466 0.107677 6.93095 7.20156 2.26721 0.010684 -0.003104 0.114526 5.54352 4.80068 2.26856 -0.046569 -0.030679 0.193549 4.15881 7.20043 2.26782 -0.001695 -0.076375 0.145143 9.70242 2.40015 2.26698 0.023008 -0.023089 0.115358 8.31692 0.00086 2.26718 0.012391 0.006712 0.116214 6.92967 2.40134 2.26758 -0.062514 0.022233 0.137998 0.00077 0.00075 2.26724 0.004947 0.011402 0.102463 5.53504 3.19868 4.53286 0.011646 0.001375 0.059172 4.16097 5.58824 4.53896 0.003299 0.005915 0.065506 2.78607 3.20229 4.54574 -0.003467 -0.002104 0.062997 12.47487 5.59719 4.52055 0.000601 -0.003279 0.076665 6.93680 0.79670 4.51449 -0.001318 0.006111 0.072439 11.09253 7.99645 4.51875 0.006877 0.007457 0.064260 4.16034 0.79157 4.51796 0.001284 0.007647 0.077457 13.86517 7.99732 4.51393 0.001889 0.000330 0.071569 9.70392 5.59378 4.52236 0.001031 -0.010553 0.062314 8.32310 3.18960 4.50883 -0.010380 0.003012 0.078570 6.93498 5.60025 4.51542 -0.003253 -0.010691 0.079249 11.09316 3.19348 4.51405 -0.002562 -0.001016 0.075313 8.31711 7.99620 4.52035 -0.009738 0.006822 0.063941 1.38696 0.79767 4.51361 -0.000459 0.002660 0.069817 5.54324 8.00012 4.51204 -0.002553 -0.002561 0.072292 9.70485 0.79486 4.52534 0.001376 0.004358 0.061951 6.95908 3.98666 6.78458 -0.009523 0.004695 -0.023523 5.55818 1.56502 6.81203 -0.007504 0.019795 -0.008119 4.16170 3.98131 6.88161 0.013084 -0.006521 -0.134523 8.32453 1.58495 6.83269 -0.001385 0.007011 -0.017447 5.56069 6.40869 6.81140 -0.007040 -0.024328 -0.002303 15.24972 8.79115 6.82621 0.003594 0.006498 -0.028965 13.85261 6.40487 6.81913 0.009143 -0.015104 -0.018166 12.48019 8.78775 6.82316 -0.003569 0.000418 -0.030166 2.76749 1.56628 6.81406 0.010734 0.018633 -0.009860 12.45608 3.99103 6.81851 0.019701 -0.002338 -0.019102 11.09068 1.58756 6.82536 -0.006957 -0.003689 -0.022544 9.71001 3.98812 6.82779 -0.009858 0.003326 -0.024760 9.70670 8.78252 6.82434 -0.005067 0.001490 -0.029987 8.32481 6.39125 6.83650 -0.006925 -0.008248 -0.008110 6.93416 8.78836 6.82275 0.002707 -0.002893 -0.032059 11.08840 6.39103 6.82695 -0.001096 -0.002153 -0.030346 7.20600 3.37661 9.62609 0.141415 -0.003540 -0.122306 7.20476 4.88878 9.25082 0.547520 0.648802 -0.780414 5.17291 4.13444 9.39467 0.097357 0.065993 -0.040711 3.77779 4.89060 9.32262 0.010734 -0.046697 0.045064 6.76245 4.23303 9.81107 -0.839260 -0.607818 -1.134951 4.22080 4.04197 9.11686 -0.526574 -0.006173 -0.018749 8.47975 4.47780 11.72417 -0.159771 0.267763 0.194767 6.42269 5.75865 12.54678 1.336276 -2.341943 -1.769804 7.03271 4.50884 11.91384 -0.645771 2.042123 3.681228 ----------------------------------------------------------------------------------- total drift: 0.000265 0.000456 0.003951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8751201068 eV energy without entropy= -454.8776440654 energy(sigma->0) = -454.87596143 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.216 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.216 7.204 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 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 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 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 7.199 7.836 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.366 0.273 7.199 7.838 49 0.379 0.223 7.215 7.816 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 0.214 7.212 7.802 54 0.376 0.215 7.201 7.791 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 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 7.791 64 0.376 0.215 7.200 7.791 65 1.146 0.612 0.350 2.108 66 1.164 0.653 0.362 2.179 67 1.149 0.729 0.343 2.221 68 1.165 0.620 0.348 2.133 69 0.148 0.646 0.000 0.794 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.778 72 0.156 0.613 0.000 0.769 73 0.530 0.680 0.098 1.308 -------------------------------------------------- tot 29.49 21.54 462.36 513.39 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): 5866.640 User time (sec): 4741.042 System time (sec): 1125.598 Elapsed time (sec): 5870.514 Maximum memory used (kb): 214636. Average memory used (kb): N/A Minor page faults: 158984 Major page faults: 0 Voluntary context switches: 3291