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 2024.10.15 08:05:47 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78 20 2.79 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.79 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.79 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.79 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 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 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.79 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 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.79 20 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 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 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 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 21 2.77 23 2.77 1 2.78 3 2.78 2 2.79 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 34 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 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 15 2.78 11 2.78 22 0.250 0.250 0.078- 33 2.77 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 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 2.79 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 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 12 2.78 4 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 33 2.77 26 2.77 25 2.77 16 2.78 14 2.79 12 2.79 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 34 2.78 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.78 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.78 14 2.78 13 2.79 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.77 31 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 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78 58 2.79 24 2.79 57 2.79 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 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 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 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 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 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 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 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 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 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.20 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.19 49 2.63 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.19 65 2.20 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 69 0.389 0.440 0.337- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.533 0.467 0.404- 72 0.283 0.597 0.430- 73 0.400 0.470 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666630810 0.666702700 0.999730290 0.416675260 0.916657170 0.999726700 0.416675980 0.666703580 0.999732990 0.166656100 0.916689870 0.999685920 0.916643330 0.416659880 0.999741560 0.916608050 0.166648490 0.999685850 0.666669310 0.416664340 0.999689010 0.166639140 0.166672030 0.999736260 0.916616490 0.916765970 0.999696090 0.916623450 0.666734870 0.999740660 0.666664020 0.916693840 0.999692950 0.166649660 0.666728430 0.999741840 0.666748030 0.166645160 0.999687490 0.416708540 0.416671710 0.999739730 0.416712270 0.166648660 0.999739620 0.166656290 0.416682710 0.999714770 0.750036590 0.749896260 0.078117110 0.750041710 0.500031820 0.078108070 0.500033790 0.749962530 0.078180680 0.000258550 0.499823500 0.078280000 0.499956910 0.999971670 0.078110080 0.249839470 0.250186000 0.078253270 0.250073350 0.000001200 0.078093680 0.000223890 0.250165450 0.078193770 0.500002990 0.500056590 0.078093730 0.250064510 0.749987030 0.078102820 0.249885760 0.499866160 0.078221440 0.000152990 0.749691270 0.078147380 0.750140090 0.249884920 0.078102220 0.750040240 0.000045050 0.078103160 0.499740460 0.250089070 0.078138000 0.999973640 0.000059900 0.078085330 0.332586340 0.333089420 0.156143770 0.084187300 0.582042710 0.156354500 0.084442960 0.333473910 0.156639170 0.833610830 0.582896730 0.155737870 0.584080690 0.082956100 0.155505980 0.584012660 0.832809520 0.155645890 0.333929900 0.082396450 0.155652570 0.834030080 0.832903890 0.155474850 0.583894800 0.582503900 0.155763950 0.584523800 0.332143680 0.155290400 0.333792390 0.583242830 0.155521860 0.834173220 0.332550670 0.155502450 0.333643420 0.832785400 0.155694900 0.083470160 0.083046880 0.155478990 0.083263480 0.833198600 0.155397660 0.833861700 0.082761200 0.155859030 0.419924040 0.415170990 0.233433060 0.419645350 0.163046770 0.234526060 0.167849910 0.414667640 0.236866260 0.668169660 0.165068130 0.235215580 0.167693660 0.667410360 0.234467460 0.917551000 0.915612100 0.234972160 0.915825350 0.667040240 0.234741950 0.667912240 0.915239480 0.234874790 0.167932820 0.163167000 0.234616690 0.915577000 0.415632550 0.234748320 0.917536490 0.165313630 0.234964500 0.667981850 0.415354270 0.235041260 0.418024800 0.914685210 0.234916790 0.417925310 0.665598460 0.235353920 0.167684280 0.915281170 0.234850010 0.667199920 0.665597380 0.235003550 0.475442800 0.352382550 0.330655960 0.396405590 0.510247090 0.317998530 0.251168350 0.431243250 0.323091390 0.085878130 0.511153950 0.320869310 0.389401540 0.440475320 0.336797570 0.169095760 0.422006920 0.313894600 0.533446080 0.466692680 0.404038460 0.282664900 0.596941090 0.430107370 0.399681990 0.469801440 0.412259500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 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) 0.66663081 0.66670270 0.99973029 0.41667526 0.91665717 0.99972670 0.41667598 0.66670358 0.99973299 0.16665610 0.91668987 0.99968592 0.91664333 0.41665988 0.99974156 0.91660805 0.16664849 0.99968585 0.66666931 0.41666434 0.99968901 0.16663914 0.16667203 0.99973626 0.91661649 0.91676597 0.99969609 0.91662345 0.66673487 0.99974066 0.66666402 0.91669384 0.99969295 0.16664966 0.66672843 0.99974184 0.66674803 0.16664516 0.99968749 0.41670854 0.41667171 0.99973973 0.41671227 0.16664866 0.99973962 0.16665629 0.41668271 0.99971477 0.75003659 0.74989626 0.07811711 0.75004171 0.50003182 0.07810807 0.50003379 0.74996253 0.07818068 0.00025855 0.49982350 0.07828000 0.49995691 0.99997167 0.07811008 0.24983947 0.25018600 0.07825327 0.25007335 0.00000120 0.07809368 0.00022389 0.25016545 0.07819377 0.50000299 0.50005659 0.07809373 0.25006451 0.74998703 0.07810282 0.24988576 0.49986616 0.07822144 0.00015299 0.74969127 0.07814738 0.75014009 0.24988492 0.07810222 0.75004024 0.00004505 0.07810316 0.49974046 0.25008907 0.07813800 0.99997364 0.00005990 0.07808533 0.33258634 0.33308942 0.15614377 0.08418730 0.58204271 0.15635450 0.08444296 0.33347391 0.15663917 0.83361083 0.58289673 0.15573787 0.58408069 0.08295610 0.15550598 0.58401266 0.83280952 0.15564589 0.33392990 0.08239645 0.15565257 0.83403008 0.83290389 0.15547485 0.58389480 0.58250390 0.15576395 0.58452380 0.33214368 0.15529040 0.33379239 0.58324283 0.15552186 0.83417322 0.33255067 0.15550245 0.33364342 0.83278540 0.15569490 0.08347016 0.08304688 0.15547899 0.08326348 0.83319860 0.15539766 0.83386170 0.08276120 0.15585903 0.41992404 0.41517099 0.23343306 0.41964535 0.16304677 0.23452606 0.16784991 0.41466764 0.23686626 0.66816966 0.16506813 0.23521558 0.16769366 0.66741036 0.23446746 0.91755100 0.91561210 0.23497216 0.91582535 0.66704024 0.23474195 0.66791224 0.91523948 0.23487479 0.16793282 0.16316700 0.23461669 0.91557700 0.41563255 0.23474832 0.91753649 0.16531363 0.23496450 0.66798185 0.41535427 0.23504126 0.41802480 0.91468521 0.23491679 0.41792531 0.66559846 0.23535392 0.16768428 0.91528117 0.23485001 0.66719992 0.66559738 0.23500355 0.47544280 0.35238255 0.33065596 0.39640559 0.51024709 0.31799853 0.25116835 0.43124325 0.32309139 0.08587813 0.51115395 0.32086931 0.38940154 0.44047532 0.33679757 0.16909576 0.42200692 0.31389460 0.53344608 0.46669268 0.40403846 0.28266490 0.59694109 0.43010737 0.39968199 0.46980144 0.41225950 position of ions in cartesian coordinates (Angst): 11.08670221 6.40137068 29.04457427 9.70108013 8.80131778 29.04446998 8.31548288 6.40137912 29.04465272 6.92932397 8.80163175 29.04328522 12.47246615 4.00057528 29.04490170 11.08614936 1.60008165 29.04328319 9.70105391 4.00061810 29.04337499 2.77144955 1.60030767 29.04474772 15.24448168 8.80236243 29.04358068 13.85852394 6.40167956 29.04487555 12.47288379 8.80166987 29.04348946 5.54360383 6.40161772 29.04490983 8.31595785 1.60004968 29.04333083 6.92980470 4.00068886 29.04484853 5.54385578 1.60008328 29.04484533 4.15756139 4.00079448 29.04412338 12.47259309 7.20015672 2.26949031 11.08753883 4.80107405 2.26922767 9.70120441 7.20079302 2.27133717 2.77361310 4.79907385 2.27422265 11.08626522 9.60126504 2.26928607 4.15683880 2.40217015 2.27344608 2.77254488 0.00001152 2.26880961 1.38926191 2.40197284 2.27171747 8.31552185 4.80131188 2.26881106 6.92995582 7.20102826 2.26907515 5.54144150 4.79948346 2.27252135 4.15757226 7.19818850 2.27036972 9.70195272 2.39927932 2.26905772 8.31587087 0.00043255 2.26908503 6.92692876 2.40123947 2.27009721 11.08693980 0.00057513 2.26856702 5.53381604 3.19817041 4.53635282 4.15990084 5.58850464 4.54247504 2.78480660 3.20186210 4.55074539 12.47341879 5.59670455 4.52456045 6.93550719 0.79650607 4.51782349 11.09152789 7.99625146 4.52188821 4.15900801 0.79113257 4.52208228 13.86396916 7.99715756 4.51691909 9.70266450 5.59293278 4.52531814 8.32177880 3.18908985 4.51156037 6.93390031 5.60002764 4.51828484 11.09187308 3.19299758 4.51772093 8.31557546 7.99601987 4.52331207 1.38579154 0.79737770 4.51703936 5.54192866 7.99998723 4.51467653 9.70372386 0.79463473 4.52808044 6.95713546 3.98627964 6.78179297 5.55640765 1.56549960 6.81354725 4.15962450 3.98144671 6.88153570 8.32297713 1.58490777 6.83357947 5.55895880 6.40816530 6.81184478 15.24844608 8.79128350 6.82650753 13.85136829 6.40461158 6.81981938 12.47866051 8.78770578 6.82367870 2.76636249 1.56665400 6.81618027 12.45494890 3.99071133 6.82000444 11.08904315 1.58726494 6.82628499 9.70834360 3.98803941 6.82851505 9.70511088 8.78238393 6.82489890 8.32320790 6.39076827 6.83759858 6.93291425 8.78810606 6.82295878 11.08688459 6.39075790 6.82741949 7.22460183 3.38341411 9.60635252 7.22343837 4.89915634 9.23862367 5.17525377 4.14059804 9.38658353 3.78567860 4.90786359 9.32202675 6.75900885 4.22924010 9.78478109 4.21412204 4.05191508 9.11939462 8.50135088 4.48096706 11.73829100 6.44299057 5.73155199 12.49565566 7.03555505 4.51081593 11.97713202 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4218491E+04 (-0.2538372E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14400.246517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792802 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400256.41996834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00715615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00071106 eigenvalues EBANDS = 2459.21543667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.49136516 eV energy without entropy = 4218.49065409 energy(sigma->0) = 4218.49112814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323733E+04 (-0.3927205E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14400.246517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792802 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400256.41996834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00715615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00307414 eigenvalues EBANDS = -1864.51366730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.24152402 eV energy without entropy = -105.23844988 energy(sigma->0) = -105.24049931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3213448E+03 (-0.3008137E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14400.246517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792802 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400256.41996834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00715615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01440619 eigenvalues EBANDS = -2185.87599253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.58636892 eV energy without entropy = -426.60077511 energy(sigma->0) = -426.59117098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8554064E+01 (-0.8442420E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14400.246517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792802 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400256.41996834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00715615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01561255 eigenvalues EBANDS = -2194.43126325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14043327 eV energy without entropy = -435.15604582 energy(sigma->0) = -435.14563745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2900152E+00 (-0.2893510E+00) number of electron 674.0000014 magnetization 69.8837443 augmentation part 188.3606695 magnetization 53.5983722 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14400.246517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99998E+01 rms(broyden)= 0.99994E+01 rms(prec ) = 0.10074E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792802 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400256.41996834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00715615 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01545712 eigenvalues EBANDS = -2194.72112301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43044846 eV energy without entropy = -435.44590558 energy(sigma->0) = -435.43560084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.4628420E+02 (-0.1067365E+02) number of electron 674.0000015 magnetization 67.3176720 augmentation part 199.7818350 magnetization 50.7869171 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.893929 electrons x Angstroem Tr[quadrupol] -14385.964862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023378 eV added-field ion interaction 18.859271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74361E+01 rms(broyden)= 0.74353E+01 rms(prec ) = 0.80166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.48807324 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399399.74038701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.15151529 PAW double counting = 52104.96878275 -50397.13536944 entropy T*S EENTRO = 0.00478752 eigenvalues EBANDS = -2939.07183359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14625335 eV energy without entropy = -389.15104087 energy(sigma->0) = -389.14784919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.4342205E+03 (-0.4559978E+02) number of electron 674.0000013 magnetization 65.8677022 augmentation part 181.3801609 magnetization 44.6721897 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.002282 electrons x Angstroem Tr[quadrupol] -14409.910768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.434440 eV added-field ion interaction -126.835311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02 rms(prec ) = 0.20201E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5766 1.0036 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.38242965 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400345.91433133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.14538553 PAW double counting = 55742.51827576 -54064.61441810 entropy T*S EENTRO = -0.00638706 eigenvalues EBANDS = -2240.06585935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.36672701 eV energy without entropy = -823.36033995 energy(sigma->0) = -823.36459799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.3284330E+03 (-0.1136604E+02) number of electron 674.0000015 magnetization 62.7725628 augmentation part 195.0965096 magnetization 51.2962846 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.515015 electrons x Angstroem Tr[quadrupol] -14407.515924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067149 eV added-field ion interaction 36.482587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89943E+01 rms(broyden)= 0.89939E+01 rms(prec ) = 0.10178E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 1.3823 0.3395 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.06761818 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400121.72399726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.46081049 PAW double counting = 57620.88911110 -55966.79942347 entropy T*S EENTRO = -0.00401299 eigenvalues EBANDS = -2276.01203302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.93374910 eV energy without entropy = -494.92973611 energy(sigma->0) = -494.93241144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.8662070E+02 (-0.7285001E+01) number of electron 674.0000015 magnetization 59.9902508 augmentation part 200.8316719 magnetization 49.1507047 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.465918 electrons x Angstroem Tr[quadrupol] -14383.718859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006351 eV added-field ion interaction -13.999867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55298E+01 rms(broyden)= 0.55296E+01 rms(prec ) = 0.72672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 1.7724 0.6251 0.3571 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.64596258 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399402.57775031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.70647031 PAW double counting = 60665.92785746 -59045.22906617 entropy T*S EENTRO = -0.02545465 eigenvalues EBANDS = -2830.94924162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31304453 eV energy without entropy = -408.28758988 energy(sigma->0) = -408.30455965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.2479229E+02 (-0.3717364E+01) number of electron 674.0000015 magnetization 58.1762146 augmentation part 200.3142432 magnetization 43.7127800 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.003210 electrons x Angstroem Tr[quadrupol] -14406.109010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.117397 eV added-field ion interaction -60.192282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38538E+01 rms(broyden)= 0.38536E+01 rms(prec ) = 0.52527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 1.9395 0.5570 0.5570 0.3484 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.34250141 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399958.94095743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26561097 PAW double counting = 61495.68365772 -59870.85846429 entropy T*S EENTRO = -0.00477338 eigenvalues EBANDS = -2211.19650564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52075276 eV energy without entropy = -383.51597938 energy(sigma->0) = -383.51916164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.1442954E+01 (-0.1950900E+01) number of electron 674.0000015 magnetization 56.6398289 augmentation part 200.5394068 magnetization 40.2763068 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.319679 electrons x Angstroem Tr[quadrupol] -14413.471181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002990 eV added-field ion interaction -11.513284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40181E+01 rms(broyden)= 0.40174E+01 rms(prec ) = 0.51208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 2.1685 0.5777 0.4530 0.4530 0.1249 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.13590610 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -400097.65274964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.23794016 PAW double counting = 62038.85544827 -60416.71739642 entropy T*S EENTRO = -0.01085713 eigenvalues EBANDS = -2118.11426780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.07779857 eV energy without entropy = -382.06694144 energy(sigma->0) = -382.07417953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9993 total energy-change (2. order) : 0.7388233E+01 (-0.6253216E+00) number of electron 674.0000015 magnetization 55.6312293 augmentation part 200.6165709 magnetization 40.3896361 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.183326 electrons x Angstroem Tr[quadrupol] -14407.261037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000983 eV added-field ion interaction 7.696486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26472E+01 rms(broyden)= 0.26470E+01 rms(prec ) = 0.32648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6523 2.0513 0.6369 0.6369 0.4294 0.4294 0.1246 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.34768278 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399969.63523693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90765431 PAW double counting = 62660.91660135 -61046.05360775 entropy T*S EENTRO = -0.01116163 eigenvalues EBANDS = -2248.34967581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.68956580 eV energy without entropy = -374.67840417 energy(sigma->0) = -374.68584526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) : 0.1456730E+01 (-0.3014580E+00) number of electron 674.0000015 magnetization 54.8273788 augmentation part 200.9609000 magnetization 38.8259423 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.427787 electrons x Angstroem Tr[quadrupol] -14402.058930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005354 eV added-field ion interaction 21.788622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20544E+01 rms(broyden)= 0.20543E+01 rms(prec ) = 0.25943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6191 2.0598 0.6563 0.6563 0.4381 0.4381 0.1246 0.3376 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.43544829 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399841.39861178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61215729 PAW double counting = 62290.40952051 -60672.38946540 entropy T*S EENTRO = -0.00310335 eigenvalues EBANDS = -2392.08695916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.23283573 eV energy without entropy = -373.22973238 energy(sigma->0) = -373.23180128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.7323985E+00 (-0.1419829E+00) number of electron 674.0000015 magnetization 52.9734195 augmentation part 200.9916385 magnetization 37.4368813 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.478727 electrons x Angstroem Tr[quadrupol] -14398.202723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006705 eV added-field ion interaction 22.954786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12958E+01 rms(broyden)= 0.12957E+01 rms(prec ) = 0.14187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 2.1170 0.8743 0.8743 0.5405 0.4151 0.4151 0.1246 0.2645 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.60026187 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399763.21319411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.00076438 PAW double counting = 62273.01799618 -60654.93680365 entropy T*S EENTRO = -0.01120166 eigenvalues EBANDS = -2469.61123509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96523420 eV energy without entropy = -373.95403254 energy(sigma->0) = -373.96150031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.6623359E+01 (-0.1597078E+00) number of electron 674.0000015 magnetization 50.5600528 augmentation part 201.0725149 magnetization 35.3998877 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.528574 electrons x Angstroem Tr[quadrupol] -14393.426048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008174 eV added-field ion interaction 34.807351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16982E+01 rms(broyden)= 0.16980E+01 rms(prec ) = 0.20784E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6462 2.0117 0.9339 0.9339 0.6208 0.6208 0.3796 0.3796 0.1246 0.2493 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.45135737 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399669.62319954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.71412969 PAW double counting = 62418.01466486 -60801.44711806 entropy T*S EENTRO = -0.01320945 eigenvalues EBANDS = -2575.87339644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58859368 eV energy without entropy = -380.57538423 energy(sigma->0) = -380.58419053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.3476288E+01 (-0.1615390E+00) number of electron 674.0000015 magnetization 48.3963413 augmentation part 200.5379782 magnetization 32.9505815 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.536501 electrons x Angstroem Tr[quadrupol] -14394.262261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008421 eV added-field ion interaction 20.922887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12866E+01 rms(broyden)= 0.12866E+01 rms(prec ) = 0.15690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 1.6391 1.6391 0.9126 0.7418 0.7418 0.3778 0.3778 0.3873 0.1246 0.2637 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.56664693 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399737.39224210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.75774838 PAW double counting = 62356.57181795 -60737.36200128 entropy T*S EENTRO = -0.01799063 eigenvalues EBANDS = -2498.37703882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06488169 eV energy without entropy = -384.04689106 energy(sigma->0) = -384.05888481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.4255554E+01 (-0.1560820E+00) number of electron 674.0000015 magnetization 45.9867168 augmentation part 200.1779716 magnetization 30.9049598 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.449087 electrons x Angstroem Tr[quadrupol] -14396.268336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005900 eV added-field ion interaction 13.494139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90426E+00 rms(broyden)= 0.90422E+00 rms(prec ) = 0.99676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6955 1.9277 1.9277 0.9343 0.6838 0.6838 0.6443 0.3688 0.3688 0.1246 0.2612 0.2311 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.14041941 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399797.35599941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.65080639 PAW double counting = 62235.28346537 -60613.82748906 entropy T*S EENTRO = -0.00109685 eigenvalues EBANDS = -2434.39871945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.32043571 eV energy without entropy = -388.31933886 energy(sigma->0) = -388.32007009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.3206299E+01 (-0.7999566E-01) number of electron 674.0000015 magnetization 44.1327051 augmentation part 200.1946692 magnetization 29.6561043 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.536684 electrons x Angstroem Tr[quadrupol] -14395.630447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008426 eV added-field ion interaction 12.923715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65220E+00 rms(broyden)= 0.65218E+00 rms(prec ) = 0.71059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6933 2.0140 2.0140 0.9443 0.6692 0.6692 0.7006 0.3940 0.3940 0.3887 0.1246 0.2540 0.2540 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.56746903 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399786.30610719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.34208512 PAW double counting = 62223.78927549 -60602.75690093 entropy T*S EENTRO = -0.00463765 eigenvalues EBANDS = -2445.34609631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.52673454 eV energy without entropy = -391.52209689 energy(sigma->0) = -391.52518866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.2834414E+01 (-0.5879865E-01) number of electron 674.0000015 magnetization 41.6912699 augmentation part 200.3032475 magnetization 27.9343681 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.658984 electrons x Angstroem Tr[quadrupol] -14394.903775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012704 eV added-field ion interaction 31.598074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65075E+00 rms(broyden)= 0.65074E+00 rms(prec ) = 0.72501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 2.1318 2.1318 0.8826 0.8826 0.7246 0.7246 0.5489 0.3867 0.3867 0.1246 0.2859 0.2633 0.2289 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.23754961 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399748.07476241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22779555 PAW double counting = 62187.07764291 -60566.54344763 entropy T*S EENTRO = -0.00939114 eigenvalues EBANDS = -2502.46471293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.36114816 eV energy without entropy = -394.35175702 energy(sigma->0) = -394.35801778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.2846469E+01 (-0.7443409E-01) number of electron 674.0000015 magnetization 38.9678326 augmentation part 200.4343481 magnetization 26.2771232 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.776449 electrons x Angstroem Tr[quadrupol] -14393.782061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017637 eV added-field ion interaction 44.180337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69642E+00 rms(broyden)= 0.69641E+00 rms(prec ) = 0.78831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 2.2135 2.2135 1.0025 1.0025 0.7410 0.7410 0.4701 0.4701 0.3740 0.3740 0.1246 0.2670 0.2444 0.1906 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.81487992 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399705.39555541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.30404493 PAW double counting = 62104.83422462 -60484.35995981 entropy T*S EENTRO = -0.01557587 eigenvalues EBANDS = -2558.57785310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.20761684 eV energy without entropy = -397.19204097 energy(sigma->0) = -397.20242488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11487 total energy-change (2. order) :-0.2493897E+01 (-0.7481749E-01) number of electron 674.0000015 magnetization 35.3668487 augmentation part 200.4806055 magnetization 23.7668014 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.878468 electrons x Angstroem Tr[quadrupol] -14392.809107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022576 eV added-field ion interaction 49.985271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73024E+00 rms(broyden)= 0.73024E+00 rms(prec ) = 0.84075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 2.3848 2.3848 1.3061 1.3061 0.6826 0.6826 0.6408 0.6408 0.3783 0.3783 0.1246 0.3501 0.2521 0.2521 0.1920 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.61487518 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399676.44669656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74105096 PAW double counting = 62031.49509681 -60410.89091531 entropy T*S EENTRO = -0.01527850 eigenvalues EBANDS = -2594.38782457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.70151411 eV energy without entropy = -399.68623561 energy(sigma->0) = -399.69642128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11921 total energy-change (2. order) :-0.3188687E+01 (-0.1030693E+00) number of electron 674.0000015 magnetization 29.6361401 augmentation part 200.3593009 magnetization 19.3141750 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.903024 electrons x Angstroem Tr[quadrupol] -14392.568462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023856 eV added-field ion interaction 51.382529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74957E+00 rms(broyden)= 0.74957E+00 rms(prec ) = 0.88972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 3.9017 2.3063 1.4858 1.4858 0.6947 0.6947 0.6840 0.6840 0.5066 0.3796 0.3796 0.1246 0.3121 0.2573 0.2430 0.1920 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.01085253 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399670.77217333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57172362 PAW double counting = 61970.03401532 -60349.06072242 entropy T*S EENTRO = -0.01711124 eigenvalues EBANDS = -2602.84496359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.89020122 eV energy without entropy = -402.87308998 energy(sigma->0) = -402.88449747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12947 total energy-change (2. order) :-0.4327871E+01 (-0.1943159E+00) number of electron 674.0000015 magnetization 25.7605507 augmentation part 200.1724138 magnetization 18.0605838 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.836452 electrons x Angstroem Tr[quadrupol] -14392.831171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020468 eV added-field ion interaction 42.603247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85052E+00 rms(broyden)= 0.85051E+00 rms(prec ) = 0.10146E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 4.5969 2.4063 1.5407 1.5407 0.7024 0.7024 0.6938 0.6938 0.5274 0.3782 0.3782 0.1246 0.3216 0.2571 0.2418 0.2055 0.1923 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.23495830 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399676.43738041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.46111055 PAW double counting = 61869.85877445 -60248.37918501 entropy T*S EENTRO = -0.03109611 eigenvalues EBANDS = -2590.11343152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.21807187 eV energy without entropy = -407.18697575 energy(sigma->0) = -407.20770649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11909 total energy-change (2. order) :-0.1785219E+01 (-0.7471059E-01) number of electron 674.0000015 magnetization 25.0873713 augmentation part 200.0748217 magnetization 19.1253440 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.749402 electrons x Angstroem Tr[quadrupol] -14393.369681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016430 eV added-field ion interaction 31.461722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74220E+00 rms(broyden)= 0.74219E+00 rms(prec ) = 0.86449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 4.6019 2.4077 1.5416 1.5416 0.7024 0.7024 0.6938 0.6938 0.5267 0.3782 0.3782 0.1246 0.3215 0.2572 0.2417 0.2053 0.1922 0.1767 0.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.09747279 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399687.77692038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.05368468 PAW double counting = 61783.16086948 -60161.21235740 entropy T*S EENTRO = -0.02388073 eigenvalues EBANDS = -2568.49033684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00329051 eV energy without entropy = -408.97940979 energy(sigma->0) = -408.99533027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.3465215E+00 (-0.4620858E-02) number of electron 674.0000015 magnetization 25.7743986 augmentation part 200.0598488 magnetization 20.1287322 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.759580 electrons x Angstroem Tr[quadrupol] -14395.094544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016879 eV added-field ion interaction 61.350901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69547E+00 rms(broyden)= 0.69547E+00 rms(prec ) = 0.79739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8073 4.5949 2.4053 1.5339 1.5339 0.7030 0.7030 0.6935 0.6935 0.5351 0.2856 0.3777 0.3777 0.3233 0.1246 0.2576 0.2392 0.2101 0.1923 0.1805 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.98620199 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399690.67153070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73515380 PAW double counting = 61768.63974564 -60146.61415727 entropy T*S EENTRO = -0.02323666 eigenvalues EBANDS = -2595.59016674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34981206 eV energy without entropy = -409.32657540 energy(sigma->0) = -409.34206651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.2201186E+00 (-0.1648758E-02) number of electron 674.0000015 magnetization 26.9682281 augmentation part 200.0724869 magnetization 20.9451592 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.774121 electrons x Angstroem Tr[quadrupol] -14394.161353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017532 eV added-field ion interaction 48.667261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68236E+00 rms(broyden)= 0.68236E+00 rms(prec ) = 0.77943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 4.5702 2.3591 1.3965 1.5123 1.5123 0.7060 0.7060 0.6933 0.6933 0.4669 0.3733 0.3733 0.4063 0.4063 0.1246 0.3051 0.2571 0.2428 0.1920 0.2022 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.30190923 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399687.95886988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.89592923 PAW double counting = 61777.40492148 -60155.39793172 entropy T*S EENTRO = -0.02603635 eigenvalues EBANDS = -2585.53779334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12969346 eV energy without entropy = -409.10365711 energy(sigma->0) = -409.12101468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) : 0.4273344E+00 (-0.3157108E-02) number of electron 674.0000015 magnetization 29.9219710 augmentation part 200.0899083 magnetization 23.1998584 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.827807 electrons x Angstroem Tr[quadrupol] -14393.586767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020048 eV added-field ion interaction 44.632821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62081E+00 rms(broyden)= 0.62081E+00 rms(prec ) = 0.68969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 4.5663 2.8848 2.2393 1.4776 1.4776 0.7083 0.7083 0.7205 0.7205 0.5420 0.5420 0.3787 0.3787 0.4313 0.1246 0.3202 0.2520 0.2520 0.2465 0.1920 0.2017 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.26495398 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399683.69885112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24606720 PAW double counting = 61789.85692429 -60167.84723547 entropy T*S EENTRO = -0.02979724 eigenvalues EBANDS = -2585.68259859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70235907 eV energy without entropy = -408.67256183 energy(sigma->0) = -408.69242666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12707 total energy-change (2. order) : 0.6432999E+00 (-0.1273910E-01) number of electron 674.0000015 magnetization 32.5780534 augmentation part 200.1279048 magnetization 24.2268474 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.928648 electrons x Angstroem Tr[quadrupol] -14392.425716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025229 eV added-field ion interaction 44.528346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61121E+00 rms(broyden)= 0.61121E+00 rms(prec ) = 0.67320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 4.6455 4.2978 2.2409 1.4567 1.4567 0.7140 0.7140 0.7157 0.7157 0.6511 0.6511 0.5061 0.3775 0.3775 0.1246 0.3297 0.2815 0.2576 0.2443 0.2295 0.1920 0.2020 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.15529677 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399670.39563925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88126347 PAW double counting = 61837.47754128 -60215.70373138 entropy T*S EENTRO = -0.02357864 eigenvalues EBANDS = -2598.63838927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.05905913 eV energy without entropy = -408.03548050 energy(sigma->0) = -408.05119959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12553 total energy-change (2. order) : 0.2846640E+00 (-0.7724932E-02) number of electron 674.0000015 magnetization 37.7581711 augmentation part 200.1548363 magnetization 28.1873739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.984851 electrons x Angstroem Tr[quadrupol] -14391.354366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028376 eV added-field ion interaction 44.284854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65499E+00 rms(broyden)= 0.65498E+00 rms(prec ) = 0.72550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 5.9224 4.6367 2.3172 1.4481 1.4481 0.7098 0.7098 0.7568 0.7568 0.6900 0.6900 0.5329 0.3767 0.3767 0.1246 0.3188 0.3188 0.2622 0.2518 0.2439 0.2022 0.1920 0.1730 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.90865892 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399657.84645816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.36105972 PAW double counting = 61866.95781470 -60245.30236314 entropy T*S EENTRO = -0.01089125 eigenvalues EBANDS = -2611.03039382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.77439514 eV energy without entropy = -407.76350388 energy(sigma->0) = -407.77076472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13833 total energy-change (2. order) : 0.8821101E+00 (-0.1722320E-01) number of electron 674.0000015 magnetization 26.5333768 augmentation part 200.1547063 magnetization 15.9670645 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.105068 electrons x Angstroem Tr[quadrupol] -14389.681927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035726 eV added-field ion interaction 49.690521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78577E+00 rms(broyden)= 0.78576E+00 rms(prec ) = 0.82240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 6.2452 1.9422 1.9422 2.1830 1.3893 1.3893 0.7077 0.7077 0.8378 0.8378 0.6915 0.6238 0.6238 0.3767 0.3767 0.3618 0.1246 0.3177 0.2580 0.2511 0.2451 0.2021 0.1919 0.1876 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.30697523 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399633.65292592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.70639865 PAW double counting = 61884.41598788 -60262.62696929 entropy T*S EENTRO = 0.00133079 eigenvalues EBANDS = -2641.23126030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.89228508 eV energy without entropy = -406.89361587 energy(sigma->0) = -406.89272868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15749 total energy-change (2. order) :-0.3948430E+01 (-0.1015832E+00) number of electron 674.0000015 magnetization 18.3447868 augmentation part 200.0813283 magnetization 11.2058647 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.763246 electrons x Angstroem Tr[quadrupol] -14395.358399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017042 eV added-field ion interaction 61.646981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56280E+00 rms(broyden)= 0.56278E+00 rms(prec ) = 0.60162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 9.3180 2.2514 2.2514 2.1901 1.4106 1.4106 1.0832 1.0832 0.7046 0.7046 0.6219 0.6219 0.5408 0.5408 0.3768 0.3768 0.1246 0.3524 0.3083 0.2554 0.2554 0.2433 0.2019 0.1919 0.1870 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.28211871 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399695.20106118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50377999 PAW double counting = 61787.37119141 -60165.48242205 entropy T*S EENTRO = -0.02807257 eigenvalues EBANDS = -2591.47442751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84071531 eV energy without entropy = -410.81264274 energy(sigma->0) = -410.83135779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15947 total energy-change (2. order) :-0.2427123E+01 (-0.9368987E-01) number of electron 674.0000015 magnetization 10.3300138 augmentation part 199.9942697 magnetization 6.5816188 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.493701 electrons x Angstroem Tr[quadrupol] -14399.092744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007131 eV added-field ion interaction 47.241115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57697E+00 rms(broyden)= 0.57694E+00 rms(prec ) = 0.59115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 11.9403 2.3777 2.3777 2.1176 1.4750 1.4750 1.1328 1.1328 0.7046 0.7046 0.6518 0.6518 0.5286 0.5286 0.3768 0.3768 0.1246 0.3579 0.3331 0.2925 0.2555 0.2530 0.2443 0.2019 0.1919 0.1709 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.88616444 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399746.17483882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33271603 PAW double counting = 61701.17038190 -60078.99798873 entropy T*S EENTRO = -0.01738378 eigenvalues EBANDS = -2526.65506728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26783836 eV energy without entropy = -413.25045458 energy(sigma->0) = -413.26204376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14912 total energy-change (2. order) :-0.1411158E+01 (-0.3465174E-01) number of electron 674.0000015 magnetization 5.6030027 augmentation part 199.9554869 magnetization 3.9393108 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.209329 electrons x Angstroem Tr[quadrupol] -14402.048503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction 20.654737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43645E+00 rms(broyden)= 0.43644E+00 rms(prec ) = 0.47566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 13.8304 2.3101 2.3101 2.0734 1.5331 1.5331 1.1378 1.1378 0.7046 0.7046 0.6490 0.6490 0.5372 0.5372 0.3765 0.3765 0.1246 0.3556 0.3215 0.3215 0.3079 0.2547 0.2547 0.2421 0.2019 0.1919 0.1709 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.30563564 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399794.74854378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89178788 PAW double counting = 61675.21210109 -60053.17131253 entropy T*S EENTRO = 0.01314526 eigenvalues EBANDS = -2451.36998806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67899662 eV energy without entropy = -414.69214188 energy(sigma->0) = -414.68337837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12876 total energy-change (2. order) :-0.6884282E+00 (-0.1145696E-01) number of electron 674.0000015 magnetization 4.1648465 augmentation part 199.9535086 magnetization 3.1902478 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.047491 electrons x Angstroem Tr[quadrupol] -14403.673636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -2.560568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32061E+00 rms(broyden)= 0.32060E+00 rms(prec ) = 0.35333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 14.8654 2.2751 2.2751 2.0293 1.5631 1.5631 1.1496 1.1496 0.7044 0.7044 0.6529 0.6529 0.5680 0.5680 0.4472 0.4472 0.3771 0.3771 0.3563 0.1246 0.3105 0.2641 0.2574 0.2456 0.2456 0.2019 0.1919 0.1709 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09154633 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399821.62991543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16956450 PAW double counting = 61663.20088928 -60041.29043342 entropy T*S EENTRO = 0.00966362 eigenvalues EBANDS = -2401.10691758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36742481 eV energy without entropy = -415.37708843 energy(sigma->0) = -415.37064602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.2325991E+00 (-0.2558368E-02) number of electron 674.0000015 magnetization 4.3405342 augmentation part 199.9615577 magnetization 3.6910270 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.133357 electrons x Angstroem Tr[quadrupol] -14404.521936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction -4.404998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32916E+00 rms(broyden)= 0.32916E+00 rms(prec ) = 0.37591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 15.5435 2.3551 2.3551 1.8847 1.6355 1.6355 1.1385 1.1385 0.7193 0.7193 0.7151 0.7151 0.6113 0.6113 0.5909 0.5909 0.3769 0.3769 0.3524 0.1246 0.3155 0.2862 0.2559 0.2519 0.2441 0.1709 0.2019 0.1919 0.1859 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.24666151 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399828.39312061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92378168 PAW double counting = 61672.97377932 -60051.21316646 entropy T*S EENTRO = 0.00890961 eigenvalues EBANDS = -2392.33504681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60002387 eV energy without entropy = -415.60893349 energy(sigma->0) = -415.60299374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.2978953E+00 (-0.2679192E-02) number of electron 674.0000015 magnetization 4.4457557 augmentation part 199.9897407 magnetization 3.8201653 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.077860 electrons x Angstroem Tr[quadrupol] -14404.452225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -4.662582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37686E+00 rms(broyden)= 0.37685E+00 rms(prec ) = 0.48069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 16.6353 2.4552 2.4552 2.0772 2.0772 1.4401 1.2551 1.2551 0.8272 0.8272 0.7059 0.7059 0.6298 0.6298 0.5466 0.5466 0.3766 0.3766 0.3953 0.3953 0.1246 0.3114 0.2821 0.2542 0.2518 0.2432 0.2019 0.1919 0.1863 0.1709 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98942117 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399822.19561697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60714215 PAW double counting = 61710.16182007 -60088.71578458 entropy T*S EENTRO = 0.00586678 eigenvalues EBANDS = -2397.93894564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89791913 eV energy without entropy = -415.90378591 energy(sigma->0) = -415.89987472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11357 total energy-change (2. order) :-0.6736018E-01 (-0.3985663E-02) number of electron 674.0000015 magnetization 2.0411863 augmentation part 200.0139511 magnetization 1.4474108 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.123191 electrons x Angstroem Tr[quadrupol] -14404.384624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -4.436728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28608E+00 rms(broyden)= 0.28608E+00 rms(prec ) = 0.35905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 19.5476 2.3688 2.3688 2.1585 2.1585 1.3916 1.3916 1.3843 0.7048 0.7048 0.8137 0.8137 0.6823 0.6823 0.5774 0.5108 0.5108 0.3767 0.3767 0.3961 0.3564 0.1246 0.3118 0.2735 0.2545 0.2510 0.2431 0.2019 0.1919 0.1863 0.1711 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21500815 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399809.38150989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32762212 PAW double counting = 61763.87174290 -60142.90113421 entropy T*S EENTRO = 0.00433511 eigenvalues EBANDS = -2410.28952137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96527930 eV energy without entropy = -415.96961441 energy(sigma->0) = -415.96672434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11187 total energy-change (2. order) :-0.2083344E+00 (-0.2964092E-02) number of electron 674.0000015 magnetization 0.6615589 augmentation part 200.0430863 magnetization 0.5349564 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.212384 electrons x Angstroem Tr[quadrupol] -14405.004409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001320 eV added-field ion interaction -5.114347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19382E+00 rms(broyden)= 0.19382E+00 rms(prec ) = 0.23113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 21.6593 2.5322 2.5322 2.0252 2.0252 1.4074 1.4074 1.4605 0.8667 0.8667 0.7067 0.7067 0.7358 0.7358 0.5499 0.5499 0.5062 0.5062 0.3768 0.3768 0.3578 0.1246 0.3201 0.2955 0.2689 0.2542 0.2512 0.2428 0.2019 0.1919 0.1863 0.1709 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.53651364 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399806.63546789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91892072 PAW double counting = 61756.97015244 -60136.15391188 entropy T*S EENTRO = 0.00419392 eigenvalues EBANDS = -2412.00219257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17361373 eV energy without entropy = -416.17780765 energy(sigma->0) = -416.17501170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.2165150E+00 (-0.1108778E-02) number of electron 674.0000015 magnetization 0.5529906 augmentation part 200.0643377 magnetization 0.6864197 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.214604 electrons x Angstroem Tr[quadrupol] -14404.960812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction -10.930467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18923E+00 rms(broyden)= 0.18922E+00 rms(prec ) = 0.22823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 21.9344 2.5846 2.5846 2.0267 2.0267 1.4879 1.4166 1.4166 0.9065 0.9065 0.7074 0.7074 0.7338 0.7338 0.5354 0.5354 0.4898 0.4898 0.3767 0.3767 0.3775 0.3775 0.1246 0.3124 0.3075 0.2571 0.2571 0.2433 0.2473 0.2019 0.1919 0.1863 0.1708 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.72036585 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399802.45642567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62310638 PAW double counting = 61744.36116227 -60123.54569135 entropy T*S EENTRO = 0.00378132 eigenvalues EBANDS = -2410.28460536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39012868 eV energy without entropy = -416.39391000 energy(sigma->0) = -416.39138912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) :-0.5884601E-01 (-0.3349936E-03) number of electron 674.0000015 magnetization 0.7075572 augmentation part 200.0714178 magnetization 0.8547203 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.187539 electrons x Angstroem Tr[quadrupol] -14404.588670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction -11.790187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17302E+00 rms(broyden)= 0.17302E+00 rms(prec ) = 0.20919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 22.0759 2.6301 2.6301 2.0368 2.0368 1.4489 1.4489 1.4816 0.9275 0.9275 0.7086 0.7086 0.7660 0.7660 0.5899 0.5899 0.5510 0.5302 0.5302 0.3767 0.3767 0.3669 0.1246 0.3371 0.3100 0.2696 0.2544 0.2512 0.2433 0.2353 0.2019 0.1919 0.1863 0.1709 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.86096476 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399794.44868860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52224709 PAW double counting = 61746.08870480 -60125.29797197 entropy T*S EENTRO = 0.00395431 eigenvalues EBANDS = -2417.36636298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44897469 eV energy without entropy = -416.45292901 energy(sigma->0) = -416.45029280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.1149557E+00 (-0.3689451E-03) number of electron 674.0000015 magnetization 0.8962253 augmentation part 200.0818283 magnetization 1.0076499 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.155199 electrons x Angstroem Tr[quadrupol] -14403.965394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000705 eV added-field ion interaction -10.683094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14705E+00 rms(broyden)= 0.14705E+00 rms(prec ) = 0.17316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 22.2815 2.6941 2.6941 2.0446 2.0446 1.4763 1.4763 1.4420 1.0240 1.0240 0.8747 0.8747 0.7063 0.7063 0.6465 0.6465 0.5693 0.5336 0.5336 0.3767 0.3767 0.3617 0.3617 0.1246 0.3125 0.2818 0.2566 0.2566 0.2495 0.2430 0.2019 0.1919 0.1864 0.1708 0.1708 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.96838150 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399780.48185021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34743286 PAW double counting = 61751.88245487 -60131.13656819 entropy T*S EENTRO = 0.00352424 eigenvalues EBANDS = -2432.33548337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56393042 eV energy without entropy = -416.56745466 energy(sigma->0) = -416.56510517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.1501689E+00 (-0.5523223E-03) number of electron 674.0000015 magnetization 0.9552001 augmentation part 200.0986835 magnetization 1.0164385 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.113530 electrons x Angstroem Tr[quadrupol] -14403.136278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -7.814840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10450E+00 rms(broyden)= 0.10450E+00 rms(prec ) = 0.11691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 22.4334 2.7551 2.7551 2.0571 2.0571 1.4633 1.4633 1.4116 1.1455 1.1455 0.9343 0.9343 0.7060 0.7060 0.6501 0.6501 0.5520 0.5297 0.5297 0.3767 0.3767 0.3684 0.3684 0.1246 0.3377 0.3063 0.2840 0.2540 0.2540 0.2440 0.2435 0.2019 0.1919 0.1863 0.1709 0.1709 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83696306 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399759.24148597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11075410 PAW double counting = 61758.09704133 -60137.40235949 entropy T*S EENTRO = 0.00295545 eigenvalues EBANDS = -2456.30614572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71409936 eV energy without entropy = -416.71705481 energy(sigma->0) = -416.71508451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.1333994E+00 (-0.3081683E-03) number of electron 674.0000015 magnetization 0.9497767 augmentation part 200.1107324 magnetization 0.9797735 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.074252 electrons x Angstroem Tr[quadrupol] -14402.498390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -4.889622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81723E-01 rms(broyden)= 0.81722E-01 rms(prec ) = 0.90488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 22.5150 2.7844 2.7844 2.0695 2.0695 1.5367 1.5367 1.5233 1.2530 1.2530 0.8907 0.8907 0.7060 0.7060 0.6716 0.6716 0.5207 0.5207 0.5154 0.5154 0.5156 0.3767 0.3767 0.3673 0.1246 0.3179 0.3071 0.2728 0.2548 0.2516 0.2463 0.2424 0.2019 0.1919 0.1863 0.1709 0.1709 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76239675 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399741.92807619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91201082 PAW double counting = 61760.14694953 -60139.47174330 entropy T*S EENTRO = 0.00274368 eigenvalues EBANDS = -2476.45995792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84749874 eV energy without entropy = -416.85024242 energy(sigma->0) = -416.84841330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.9084826E-01 (-0.2551755E-03) number of electron 674.0000015 magnetization 0.9880876 augmentation part 200.1235326 magnetization 0.9909492 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.029338 electrons x Angstroem Tr[quadrupol] -14401.903618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.844418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74870E-01 rms(broyden)= 0.74870E-01 rms(prec ) = 0.87351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 22.6002 2.8018 2.8018 2.0755 2.0755 1.8360 1.8360 1.7437 1.3037 1.3037 0.7065 0.7065 0.8130 0.8130 0.7476 0.7476 0.5876 0.5876 0.5690 0.5690 0.5594 0.3767 0.3767 0.1246 0.3587 0.3587 0.3152 0.2960 0.2709 0.2542 0.2519 0.2438 0.2405 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80773672 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399726.03678458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76572771 PAW double counting = 61759.15700345 -60138.48661664 entropy T*S EENTRO = 0.00272820 eigenvalues EBANDS = -2495.33631975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93834699 eV energy without entropy = -416.94107520 energy(sigma->0) = -416.93925640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12992 total energy-change (2. order) :-0.1439602E+00 (-0.9685965E-03) number of electron 674.0000015 magnetization 1.0061402 augmentation part 200.1572705 magnetization 0.9275007 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.081570 electrons x Angstroem Tr[quadrupol] -14400.318493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 4.641362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64527E-01 rms(broyden)= 0.64524E-01 rms(prec ) = 0.84655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 22.5197 2.9444 2.9444 2.0724 2.0724 2.0895 2.0895 1.7806 1.3060 1.3060 0.8577 0.8577 0.7065 0.7065 0.7803 0.7803 0.6392 0.6392 0.5336 0.5336 0.5562 0.4671 0.3767 0.3767 0.1246 0.3650 0.3359 0.3118 0.2899 0.2685 0.2538 0.2524 0.2438 0.2405 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29334780 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399687.32566215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50559213 PAW double counting = 61756.40308693 -60135.75930139 entropy T*S EENTRO = 0.00237316 eigenvalues EBANDS = -2540.38992156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08230718 eV energy without entropy = -417.08468034 energy(sigma->0) = -417.08309824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12472 total energy-change (2. order) :-0.5578512E-01 (-0.6808812E-03) number of electron 674.0000015 magnetization 0.9920179 augmentation part 200.1723464 magnetization 0.8622991 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.155617 electrons x Angstroem Tr[quadrupol] -14398.954343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000708 eV added-field ion interaction 6.997483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42564E-01 rms(broyden)= 0.42562E-01 rms(prec ) = 0.54360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 22.2775 5.1067 2.5577 2.5577 2.0679 2.0679 1.9733 1.6508 1.3407 1.3407 0.9269 0.9269 0.8536 0.8536 0.7065 0.7065 0.6740 0.6740 0.5717 0.5717 0.5369 0.5369 0.3767 0.3767 0.1246 0.3672 0.3672 0.3192 0.3060 0.2830 0.2636 0.2549 0.2514 0.2437 0.2400 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.64895435 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399658.26068269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37630219 PAW double counting = 61760.86062539 -60140.25956338 entropy T*S EENTRO = 0.00236452 eigenvalues EBANDS = -2571.69427056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13809231 eV energy without entropy = -417.14045683 energy(sigma->0) = -417.13888048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13487 total energy-change (2. order) :-0.7222160E-01 (-0.1474077E-02) number of electron 674.0000015 magnetization 0.8230193 augmentation part 200.1828587 magnetization 0.6350628 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.237145 electrons x Angstroem Tr[quadrupol] -14397.554843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001645 eV added-field ion interaction 19.154072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45431E-01 rms(broyden)= 0.45427E-01 rms(prec ) = 0.49409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 22.3668 6.9606 2.6778 2.6778 2.0673 2.0673 2.0070 1.3742 1.3742 1.2389 1.2389 0.9220 0.7065 0.7065 0.8127 0.8127 0.6674 0.6674 0.6230 0.6230 0.5296 0.5296 0.3767 0.3767 0.4535 0.1246 0.3516 0.3516 0.3148 0.2969 0.2747 0.2560 0.2560 0.2498 0.2437 0.2396 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.80460670 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399618.92237536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22888161 PAW double counting = 61770.13534645 -60149.57663776 entropy T*S EENTRO = 0.00221432 eigenvalues EBANDS = -2623.07052774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21031390 eV energy without entropy = -417.21252822 energy(sigma->0) = -417.21105201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11687 total energy-change (2. order) :-0.5461722E-01 (-0.4424800E-03) number of electron 674.0000015 magnetization 0.4771380 augmentation part 200.1883829 magnetization 0.3039822 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.279549 electrons x Angstroem Tr[quadrupol] -14396.538845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002286 eV added-field ion interaction 13.404258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35682E-01 rms(broyden)= 0.35680E-01 rms(prec ) = 0.37688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 22.6832 7.7811 2.6922 2.6922 2.0666 2.0666 2.0975 1.4149 1.4149 1.2837 1.2837 0.8495 0.8495 0.7065 0.7065 0.8665 0.7930 0.6505 0.6505 0.5275 0.5275 0.5677 0.5677 0.3767 0.3767 0.3920 0.1246 0.3615 0.3268 0.3133 0.2931 0.2694 0.2546 0.2529 0.2468 0.2437 0.2396 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.05415173 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399605.18530873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15054854 PAW double counting = 61773.74323139 -60153.20783230 entropy T*S EENTRO = 0.00208007 eigenvalues EBANDS = -2631.00997969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26493112 eV energy without entropy = -417.26701119 energy(sigma->0) = -417.26562447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11443 total energy-change (2. order) :-0.6345837E-01 (-0.3666838E-03) number of electron 674.0000015 magnetization 0.2607074 augmentation part 200.1883374 magnetization 0.1676018 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.270857 electrons x Angstroem Tr[quadrupol] -14396.230025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002146 eV added-field ion interaction 8.138690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26713E-01 rms(broyden)= 0.26712E-01 rms(prec ) = 0.28743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 22.8488 8.7278 2.6363 2.6363 2.0657 2.0657 2.1762 1.6232 1.6232 1.3131 1.3131 0.9789 0.9789 0.8608 0.8608 0.7065 0.7065 0.6584 0.6584 0.5985 0.5819 0.5819 0.5336 0.5336 0.3767 0.3767 0.1246 0.3649 0.3649 0.3240 0.3090 0.2896 0.2681 0.2536 0.2536 0.2439 0.2439 0.2388 0.2019 0.1919 0.1863 0.1709 0.1709 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.78872416 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399603.83473191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08600305 PAW double counting = 61775.74909701 -60155.23862824 entropy T*S EENTRO = 0.00193840 eigenvalues EBANDS = -2627.06896986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32838949 eV energy without entropy = -417.33032789 energy(sigma->0) = -417.32903562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12088 total energy-change (2. order) :-0.5974570E-01 (-0.4689588E-03) number of electron 674.0000015 magnetization 0.0232492 augmentation part 200.1819975 magnetization -0.0183070 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.249523 electrons x Angstroem Tr[quadrupol] -14396.569590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001821 eV added-field ion interaction 17.175947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29582E-01 rms(broyden)= 0.29581E-01 rms(prec ) = 0.35337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 23.4353 7.5825 2.7956 2.0177 2.0177 2.0354 2.0354 1.5645 1.2659 1.2659 0.9678 0.9678 0.7932 0.7932 0.6076 0.6076 0.6135 0.5372 0.5372 0.4808 0.4808 0.4528 0.1298 0.3715 0.3715 0.3261 0.1655 0.1681 0.1710 0.1864 0.1956 0.2035 0.3048 0.2915 0.2701 0.2701 0.2509 0.2388 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.82630560 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399602.91572818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03997028 PAW double counting = 61778.29478387 -60157.78731466 entropy T*S EENTRO = 0.00172790 eigenvalues EBANDS = -2637.03605788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38813519 eV energy without entropy = -417.38986309 energy(sigma->0) = -417.38871115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11864 total energy-change (2. order) :-0.1695595E-01 (-0.2845292E-03) number of electron 674.0000015 magnetization 0.1012401 augmentation part 200.1669619 magnetization 0.1126967 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.221618 electrons x Angstroem Tr[quadrupol] -14396.565955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction 10.626485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13202E-01 rms(broyden)= 0.13199E-01 rms(prec ) = 0.14769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 23.2147 8.8959 2.8546 2.0403 2.0403 2.2072 2.2072 1.6526 1.2901 1.2901 0.9628 0.9628 0.7797 0.7797 0.6255 0.6255 0.6469 0.6469 0.5437 0.5437 0.4793 0.4793 0.1352 0.3690 0.3690 0.3415 0.1655 0.1680 0.1709 0.1864 0.1958 0.2036 0.3070 0.2989 0.2818 0.2818 0.2667 0.2386 0.2509 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.27722815 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399611.77661952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07239018 PAW double counting = 61773.15252225 -60152.57766355 entropy T*S EENTRO = 0.00203263 eigenvalues EBANDS = -2621.74315916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40509114 eV energy without entropy = -417.40712377 energy(sigma->0) = -417.40576868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.3989595E-01 (-0.9212741E-04) number of electron 674.0000015 magnetization 0.1214576 augmentation part 200.1614516 magnetization 0.1140100 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.215777 electrons x Angstroem Tr[quadrupol] -14396.765173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 16.140585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12003E-01 rms(broyden)= 0.12003E-01 rms(prec ) = 0.14486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 23.1294 9.6085 2.8537 2.0426 2.0426 2.2577 2.2577 1.7456 1.3468 1.3468 0.9480 0.9480 0.7919 0.7919 0.6521 0.6521 0.7033 0.7033 0.5442 0.5442 0.4879 0.4879 0.3843 0.3724 0.3724 0.1387 0.3178 0.3178 0.1655 0.1676 0.1709 0.1864 0.1961 0.2040 0.2947 0.2877 0.2653 0.2653 0.2518 0.2385 0.2455 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.79140307 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399611.51512889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04019785 PAW double counting = 61773.54566791 -60152.95425334 entropy T*S EENTRO = 0.00193513 eigenvalues EBANDS = -2627.54298670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44498709 eV energy without entropy = -417.44692222 energy(sigma->0) = -417.44563213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.3457195E-01 (-0.4719312E-04) number of electron 674.0000015 magnetization 0.0558040 augmentation part 200.1591798 magnetization 0.0408436 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.204858 electrons x Angstroem Tr[quadrupol] -14396.882981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001228 eV added-field ion interaction 17.768688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12093E-01 rms(broyden)= 0.12093E-01 rms(prec ) = 0.16039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 23.2656 10.2257 2.8403 2.0683 2.0683 2.3244 2.3244 1.7860 1.4556 1.4556 0.9497 0.9497 0.8594 0.8594 0.6302 0.6302 0.7238 0.7238 0.5469 0.5469 0.5177 0.4889 0.4889 0.1368 0.3749 0.3749 0.3514 0.3289 0.1655 0.1677 0.1709 0.1864 0.1963 0.2038 0.3054 0.2930 0.2758 0.2713 0.2614 0.2515 0.2385 0.2440 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.41964051 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399612.41013671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00874164 PAW double counting = 61772.11995351 -60151.51562867 entropy T*S EENTRO = 0.00193382 eigenvalues EBANDS = -2628.29224102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47955904 eV energy without entropy = -417.48149285 energy(sigma->0) = -417.48020364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.3079422E-01 (-0.2238388E-04) number of electron 674.0000015 magnetization 0.0012490 augmentation part 200.1612152 magnetization -0.0036680 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.195590 electrons x Angstroem Tr[quadrupol] -14396.951996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001119 eV added-field ion interaction 18.131998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11246E-01 rms(broyden)= 0.11245E-01 rms(prec ) = 0.16033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 23.3274 10.9926 2.7931 2.4975 2.4975 2.0655 2.0655 1.7955 1.5183 1.5183 0.9510 0.9510 0.9221 0.9221 0.8266 0.6195 0.6195 0.6556 0.6556 0.5532 0.5532 0.4802 0.4802 0.4317 0.1376 0.3711 0.3711 0.3450 0.3182 0.1655 0.1679 0.1709 0.1864 0.1966 0.2041 0.3037 0.2893 0.2780 0.2692 0.2534 0.2525 0.2387 0.2449 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.78305929 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399612.83378753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97493874 PAW double counting = 61769.59891849 -60148.99010100 entropy T*S EENTRO = 0.00195716 eigenvalues EBANDS = -2628.23351630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51035326 eV energy without entropy = -417.51231042 energy(sigma->0) = -417.51100564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.2737230E-01 (-0.2245144E-04) number of electron 674.0000015 magnetization 0.0932293 augmentation part 200.1629004 magnetization 0.0969513 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.186820 electrons x Angstroem Tr[quadrupol] -14396.988927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001021 eV added-field ion interaction 17.876382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99234E-02 rms(broyden)= 0.99233E-02 rms(prec ) = 0.14308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 18.5818 9.4240 2.1236 2.1236 2.4914 2.2572 2.2572 2.1326 1.3442 1.3442 0.8924 0.7285 0.7285 0.7138 0.5974 0.5974 0.6045 0.6045 0.5168 0.5168 0.5156 0.1157 0.3972 0.3800 0.3598 0.1655 0.1702 0.1702 0.1863 0.2068 0.2019 0.3182 0.3077 0.2923 0.2830 0.2661 0.2408 0.2450 0.2497 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.52754112 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399613.35274337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94509516 PAW double counting = 61767.57721060 -60146.96526567 entropy T*S EENTRO = 0.00205069 eigenvalues EBANDS = -2627.45979196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53772556 eV energy without entropy = -417.53977625 energy(sigma->0) = -417.53840912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.4105249E-02 (-0.1111979E-04) number of electron 674.0000015 magnetization 0.0743483 augmentation part 200.1624799 magnetization 0.0580871 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.184599 electrons x Angstroem Tr[quadrupol] -14397.014767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000997 eV added-field ion interaction 17.663843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68790E-02 rms(broyden)= 0.68788E-02 rms(prec ) = 0.85817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 18.5464 10.0360 2.0877 2.0877 2.4784 2.3698 2.3698 2.2795 1.4494 1.4494 0.7347 0.7347 0.8911 0.8369 0.6075 0.6075 0.6470 0.5301 0.5301 0.5489 0.4767 0.4767 0.1128 0.3764 0.3764 0.3486 0.1655 0.1866 0.1697 0.1704 0.2016 0.2040 0.3206 0.3058 0.2929 0.2786 0.2661 0.2404 0.2494 0.2447 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.31502598 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399614.31503590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94551223 PAW double counting = 61767.81131813 -60147.19865780 entropy T*S EENTRO = 0.00211149 eigenvalues EBANDS = -2626.29028282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54183081 eV energy without entropy = -417.54394229 energy(sigma->0) = -417.54253464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8907 total energy-change (2. order) :-0.5535126E-02 (-0.7836286E-05) number of electron 674.0000015 magnetization 0.0214028 augmentation part 200.1622715 magnetization 0.0066965 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.176521 electrons x Angstroem Tr[quadrupol] -14397.057395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000912 eV added-field ion interaction 16.890885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63288E-02 rms(broyden)= 0.63287E-02 rms(prec ) = 0.85386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 18.7892 10.0579 2.0958 2.0958 2.6879 2.6879 2.3084 2.3084 1.3138 1.3138 1.3299 0.9054 0.7180 0.7180 0.6721 0.5779 0.5779 0.6134 0.6134 0.5468 0.5468 0.5202 0.1126 0.3869 0.3869 0.3602 0.1655 0.1703 0.1698 0.1864 0.2024 0.2024 0.3208 0.3208 0.2999 0.2932 0.2703 0.2657 0.2405 0.2494 0.2468 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.54215408 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399615.76199738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94171262 PAW double counting = 61767.20906943 -60146.59698668 entropy T*S EENTRO = 0.00204403 eigenvalues EBANDS = -2624.07153992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54736593 eV energy without entropy = -417.54940996 energy(sigma->0) = -417.54804727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8646 total energy-change (2. order) :-0.1686957E-02 (-0.5863837E-05) number of electron 674.0000015 magnetization 0.0077420 augmentation part 200.1622625 magnetization 0.0037715 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.167127 electrons x Angstroem Tr[quadrupol] -14397.158701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000817 eV added-field ion interaction 15.991959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20803E-02 rms(broyden)= 0.20797E-02 rms(prec ) = 0.27895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 18.7916 10.4383 3.2492 2.0958 2.0958 2.5448 2.2972 2.2972 1.6515 1.2854 1.2854 0.9061 0.7118 0.7118 0.7188 0.7188 0.5872 0.5872 0.6168 0.6168 0.5454 0.4895 0.4895 0.0982 0.3823 0.3823 0.3591 0.1655 0.1706 0.1706 0.1865 0.2031 0.2022 0.3194 0.3115 0.2904 0.2930 0.2672 0.2624 0.2406 0.2450 0.2466 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.64332188 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399618.24653127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94324778 PAW double counting = 61766.89488979 -60146.28745089 entropy T*S EENTRO = 0.00208455 eigenvalues EBANDS = -2620.68679261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54905289 eV energy without entropy = -417.55113744 energy(sigma->0) = -417.54974774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7824 total energy-change (2. order) :-0.1284815E-02 (-0.3275489E-05) number of electron 674.0000015 magnetization 0.0016595 augmentation part 200.1623930 magnetization 0.0009267 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.163140 electrons x Angstroem Tr[quadrupol] -14397.195201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction 15.610488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14278E-02 rms(broyden)= 0.14274E-02 rms(prec ) = 0.15566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 18.8401 10.7582 3.5014 2.0855 2.0855 2.4592 2.3114 2.3114 1.7998 1.2567 1.2567 0.9900 0.8874 0.7298 0.7298 0.7014 0.6027 0.6027 0.5983 0.5983 0.5341 0.5341 0.5415 0.0952 0.3894 0.3894 0.3639 0.3539 0.1655 0.1706 0.1706 0.1865 0.2027 0.2027 0.3193 0.3122 0.2908 0.2931 0.2669 0.2626 0.2405 0.2491 0.2466 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.26188988 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399619.19140255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94349954 PAW double counting = 61766.97867774 -60146.37379230 entropy T*S EENTRO = 0.00209749 eigenvalues EBANDS = -2619.35948539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55033770 eV energy without entropy = -417.55243519 energy(sigma->0) = -417.55103687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7175 total energy-change (2. order) :-0.7865876E-03 (-0.1882645E-05) number of electron 674.0000015 magnetization 0.0076664 augmentation part 200.1625567 magnetization 0.0083304 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.161080 electrons x Angstroem Tr[quadrupol] -14397.207847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000759 eV added-field ion interaction 15.413328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12704E-02 rms(broyden)= 0.12701E-02 rms(prec ) = 0.14004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 12.1508 8.7682 3.1083 2.4932 1.9142 1.9142 1.9093 1.9093 1.7824 1.1596 1.1596 0.6881 0.6881 0.7042 0.7042 0.6494 0.6494 0.5667 0.5667 0.5836 0.0592 0.4409 0.3697 0.3697 0.3564 0.1859 0.1655 0.1707 0.1707 0.3180 0.2237 0.2939 0.2939 0.2366 0.2445 0.2467 0.2506 0.2746 0.2653 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.06474933 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399619.56686107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94339651 PAW double counting = 61767.07007823 -60146.46629805 entropy T*S EENTRO = 0.00208534 eigenvalues EBANDS = -2618.78645247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55112429 eV energy without entropy = -417.55320963 energy(sigma->0) = -417.55181940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6859 total energy-change (2. order) :-0.6271799E-03 (-0.1322898E-05) number of electron 674.0000015 magnetization -0.0002268 augmentation part 200.1623703 magnetization -0.0009511 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.159403 electrons x Angstroem Tr[quadrupol] -14397.193499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000743 eV added-field ion interaction 14.777340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94174E-03 rms(broyden)= 0.94141E-03 rms(prec ) = 0.10454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 12.5759 8.7443 3.3804 1.9232 1.9232 2.4673 1.9952 1.9952 1.5512 1.5512 1.1483 0.6967 0.6967 0.7197 0.7197 0.6642 0.6642 0.6105 0.5606 0.5606 0.0645 0.4658 0.4065 0.3683 0.3683 0.3570 0.1859 0.1655 0.1706 0.1706 0.3179 0.2928 0.2928 0.2232 0.2691 0.2682 0.2366 0.2546 0.2444 0.2458 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42877736 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399619.91861715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94407660 PAW double counting = 61767.20839284 -60146.60420464 entropy T*S EENTRO = 0.00209937 eigenvalues EBANDS = -2617.80045375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55175147 eV energy without entropy = -417.55385085 energy(sigma->0) = -417.55245126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6041 total energy-change (2. order) :-0.2151969E-03 (-0.5032250E-06) number of electron 674.0000015 magnetization -0.0013045 augmentation part 200.1624812 magnetization -0.0005000 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.157672 electrons x Angstroem Tr[quadrupol] -14397.186298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction 14.146383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63960E-03 rms(broyden)= 0.63915E-03 rms(prec ) = 0.79933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 12.9084 8.7546 3.5356 1.9283 1.9283 2.4752 2.0498 2.0498 1.7785 1.3663 1.2909 0.7208 0.7208 0.7841 0.7513 0.7513 0.6547 0.6547 0.5540 0.5540 0.5691 0.0697 0.4645 0.3699 0.3699 0.3568 0.1655 0.1705 0.1705 0.1859 0.3181 0.2927 0.2927 0.2868 0.2281 0.2281 0.2687 0.2685 0.2502 0.2451 0.2451 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.79783629 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399620.33402141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94445535 PAW double counting = 61767.17962075 -60146.57586186 entropy T*S EENTRO = 0.00208941 eigenvalues EBANDS = -2616.75426308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55196667 eV energy without entropy = -417.55405608 energy(sigma->0) = -417.55266314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4929 total energy-change (2. order) :-0.1993859E-03 (-0.3781526E-06) number of electron 674.0000015 magnetization -0.0000653 augmentation part 200.1624005 magnetization 0.0003453 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.156433 electrons x Angstroem Tr[quadrupol] -14397.149419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000716 eV added-field ion interaction 13.101730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90474E-03 rms(broyden)= 0.90443E-03 rms(prec ) = 0.12639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 13.2148 8.7981 3.5723 2.4778 1.9303 1.9303 2.1027 2.1027 1.7522 1.4702 1.2063 1.0573 0.7228 0.7228 0.7330 0.7330 0.6615 0.6615 0.6202 0.5587 0.5587 0.0660 0.4917 0.4571 0.3691 0.3691 0.3569 0.1655 0.1705 0.1705 0.1859 0.3182 0.2931 0.2931 0.2833 0.2288 0.2288 0.2687 0.2687 0.2500 0.2448 0.2448 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.75319449 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399620.62845731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94502121 PAW double counting = 61767.18331166 -60146.57925539 entropy T*S EENTRO = 0.00208695 eigenvalues EBANDS = -2615.41624554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55216605 eV energy without entropy = -417.55425301 energy(sigma->0) = -417.55286170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3983 total energy-change (2. order) :-0.1081071E-03 (-0.1638593E-06) number of electron 674.0000015 magnetization -0.0017456 augmentation part 200.1623480 magnetization -0.0017632 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.155849 electrons x Angstroem Tr[quadrupol] -14397.108768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000711 eV added-field ion interaction 12.122883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67807E-03 rms(broyden)= 0.67769E-03 rms(prec ) = 0.95559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 13.3469 8.8396 3.8952 1.9100 1.9100 2.4180 2.2550 2.2550 1.7684 1.7684 1.1300 1.1300 0.7227 0.7227 0.7979 0.7206 0.7206 0.6489 0.6489 0.5591 0.5591 0.5726 0.0666 0.4627 0.3745 0.3639 0.3588 0.3588 0.1858 0.1655 0.1705 0.1705 0.3181 0.2295 0.2295 0.2930 0.2930 0.2831 0.2701 0.2680 0.2500 0.2446 0.2446 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.77435274 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399620.79616081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94531484 PAW double counting = 61767.19399162 -60146.58979893 entropy T*S EENTRO = 0.00208970 eigenvalues EBANDS = -2614.27024120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55227416 eV energy without entropy = -417.55436386 energy(sigma->0) = -417.55297073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3928 total energy-change (2. order) :-0.7459219E-04 (-0.1327939E-06) number of electron 674.0000015 magnetization -0.0004791 augmentation part 200.1623559 magnetization -0.0000215 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.154949 electrons x Angstroem Tr[quadrupol] -14397.073715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 11.128205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31946E-03 rms(broyden)= 0.31863E-03 rms(prec ) = 0.44416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 11.4961 6.3398 4.0069 2.1212 2.1212 1.8895 1.8895 1.1855 1.1855 1.3646 1.2625 0.7126 0.7126 0.8492 0.7709 0.7138 0.7138 0.6354 0.0530 0.5348 0.4823 0.4823 0.4224 0.3834 0.3623 0.1654 0.1710 0.1847 0.3210 0.3074 0.2954 0.2871 0.2871 0.2293 0.2351 0.2675 0.2665 0.2410 0.2511 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.77968324 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399621.06686672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94566898 PAW double counting = 61767.17283733 -60146.56887478 entropy T*S EENTRO = 0.00208925 eigenvalues EBANDS = -2613.00506393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55234875 eV energy without entropy = -417.55443800 energy(sigma->0) = -417.55304517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3699 total energy-change (2. order) :-0.3653853E-04 (-0.1055510E-06) number of electron 674.0000015 magnetization -0.0031546 augmentation part 200.1623681 magnetization -0.0029031 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.154465 electrons x Angstroem Tr[quadrupol] -14397.057052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction 10.632622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18686E-03 rms(broyden)= 0.18546E-03 rms(prec ) = 0.23358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 11.5521 6.2387 4.2370 2.4691 2.0315 2.0315 1.8235 1.2069 1.2069 1.4124 1.2371 0.7107 0.7107 0.8595 0.7818 0.7106 0.7106 0.6432 0.0526 0.5744 0.5152 0.5152 0.4338 0.3965 0.3889 0.1654 0.1710 0.1847 0.3622 0.3204 0.2296 0.2314 0.2425 0.2508 0.2466 0.2598 0.2693 0.2693 0.2954 0.2884 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.28410445 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399621.22803900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94599249 PAW double counting = 61767.14655486 -60146.54255486 entropy T*S EENTRO = 0.00209368 eigenvalues EBANDS = -2612.34871480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55238529 eV energy without entropy = -417.55447897 energy(sigma->0) = -417.55308318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3514 total energy-change (2. order) :-0.2386439E-04 (-0.6713175E-07) number of electron 674.0000015 magnetization 0.0007401 augmentation part 200.1624007 magnetization 0.0014824 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.154165 electrons x Angstroem Tr[quadrupol] -14397.060734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000695 eV added-field ion interaction 10.611982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21995E-03 rms(broyden)= 0.21878E-03 rms(prec ) = 0.25226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 11.5358 6.8304 4.1184 2.8627 1.9617 1.9617 1.8142 1.7228 1.1687 1.1687 1.1528 1.1528 0.7095 0.7095 0.8516 0.7123 0.7123 0.7000 0.6546 0.0543 0.5151 0.4956 0.4956 0.4189 0.3776 0.3631 0.1653 0.1709 0.1848 0.3310 0.2095 0.3196 0.3076 0.2949 0.2865 0.2292 0.2697 0.2687 0.2396 0.2510 0.2464 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26346651 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399621.30318028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94603085 PAW double counting = 61767.09868607 -60146.49463514 entropy T*S EENTRO = 0.00209138 eigenvalues EBANDS = -2612.25304644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55240916 eV energy without entropy = -417.55450054 energy(sigma->0) = -417.55310628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1264291E-04 (-0.4808545E-07) number of electron 674.0000015 magnetization -0.0000066 augmentation part 200.1623888 magnetization -0.0001198 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.153997 electrons x Angstroem Tr[quadrupol] -14397.063057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000694 eV added-field ion interaction 10.600373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13290E-03 rms(broyden)= 0.13095E-03 rms(prec ) = 0.15723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 11.5683 6.9983 4.1415 3.2521 2.0221 2.0221 1.8631 1.8631 1.1648 1.1648 1.2278 1.2278 0.7178 0.7178 0.8221 0.8221 0.7202 0.7202 0.6439 0.0578 0.5340 0.4982 0.4982 0.4671 0.4171 0.3888 0.3643 0.1653 0.1710 0.1847 0.1967 0.3219 0.2292 0.3047 0.3047 0.2938 0.2887 0.2697 0.2687 0.2388 0.2508 0.2461 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25185967 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399621.36988517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94620662 PAW double counting = 61767.09498135 -60146.49078082 entropy T*S EENTRO = 0.00209429 eigenvalues EBANDS = -2612.17507563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55242180 eV energy without entropy = -417.55451609 energy(sigma->0) = -417.55311990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2761 total energy-change (2. order) :-0.8393661E-05 (-0.2671116E-07) number of electron 674.0000015 magnetization -0.0000066 augmentation part 200.1623888 magnetization -0.0001198 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.153762 electrons x Angstroem Tr[quadrupol] -14397.066105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000692 eV added-field ion interaction 10.584202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23569051 Ewald energy TEWEN = 349774.23754457 -Hartree energ DENC = -399621.43533603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94623206 PAW double counting = 61767.06006130 -60146.45583515 entropy T*S EENTRO = 0.00209192 eigenvalues EBANDS = -2612.09351268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55243019 eV energy without entropy = -417.55452211 energy(sigma->0) = -417.55312750 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9800 2 -73.9789 3 -73.9813 4 -73.9757 5 -73.9741 6 -73.9584 7 -73.9761 8 -73.9739 9 -73.9598 10 -73.9743 11 -73.9762 12 -73.9757 13 -73.9591 14 -73.9736 15 -73.9738 16 -73.9568 17 -74.4906 18 -74.4834 19 -74.4928 20 -74.4780 21 -74.4889 22 -74.4788 23 -74.4848 24 -74.4560 25 -74.4893 26 -74.4925 27 -74.4788 28 -74.4619 29 -74.5037 30 -74.4980 31 -74.4576 32 -74.4990 33 -74.4670 34 -74.4589 35 -74.4801 36 -74.4688 37 -74.4654 38 -74.4715 39 -74.4719 40 -74.4653 41 -74.4661 42 -74.4753 43 -74.4723 44 -74.4711 45 -74.4691 46 -74.4750 47 -74.4709 48 -74.4629 49 -74.0091 50 -73.9397 51 -74.2774 52 -73.9476 53 -73.9418 54 -73.9629 55 -73.9371 56 -73.9781 57 -73.9415 58 -73.9427 59 -73.9586 60 -73.9722 61 -73.9722 62 -73.9555 63 -73.9794 64 -73.9715 65 -41.3627 66 -41.1806 67 -40.0530 68 -40.7664 69 -77.9992 70 -77.2854 71 -75.7442 72 -76.1221 73 -94.3458 E-fermi : -0.3003 XC(G=0): -5.1711 alpha+bet : -5.3681 Fermi energy: -0.3003108139 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8826 1.00000 2 -22.3728 1.00000 3 -21.6392 1.00000 4 -20.1632 1.00000 5 -10.4337 1.00000 6 -10.0930 1.00000 7 -9.9227 1.00000 8 -9.6843 1.00000 9 -8.5640 1.00000 10 -8.0922 1.00000 11 -8.0869 1.00000 12 -8.0864 1.00000 13 -8.0838 1.00000 14 -8.0768 1.00000 15 -8.0766 1.00000 16 -7.6190 1.00000 17 -7.4310 1.00000 18 -7.3907 1.00000 19 -7.1725 1.00000 20 -7.1526 1.00000 21 -7.1484 1.00000 22 -7.0735 1.00000 23 -7.0103 1.00000 24 -7.0064 1.00000 25 -7.0054 1.00000 26 -6.9937 1.00000 27 -6.9921 1.00000 28 -6.9906 1.00000 29 -6.9886 1.00000 30 -6.9877 1.00000 31 -6.7924 1.00000 32 -6.5479 1.00000 33 -6.5446 1.00000 34 -6.5353 1.00000 35 -6.2518 1.00000 36 -6.2445 1.00000 37 -6.2433 1.00000 38 -6.2420 1.00000 39 -6.2414 1.00000 40 -6.2400 1.00000 41 -6.2383 1.00000 42 -6.2359 1.00000 43 -6.2353 1.00000 44 -6.2338 1.00000 45 -6.2330 1.00000 46 -6.2309 1.00000 47 -6.2285 1.00000 48 -6.2281 1.00000 49 -6.2240 1.00000 50 -6.1472 1.00000 51 -6.1416 1.00000 52 -6.1389 1.00000 53 -6.1074 1.00000 54 -6.0918 1.00000 55 -6.0823 1.00000 56 -6.0776 1.00000 57 -6.0750 1.00000 58 -6.0737 1.00000 59 -6.0716 1.00000 60 -6.0295 1.00000 61 -5.9147 1.00000 62 -5.8846 1.00000 63 -5.8802 1.00000 64 -5.8793 1.00000 65 -5.8745 1.00000 66 -5.8670 1.00000 67 -5.7887 1.00000 68 -5.7614 1.00000 69 -5.7576 1.00000 70 -5.7551 1.00000 71 -5.7525 1.00000 72 -5.7512 1.00000 73 -5.6991 1.00000 74 -5.4134 1.00000 75 -5.4063 1.00000 76 -5.4036 1.00000 77 -5.4023 1.00000 78 -5.4009 1.00000 79 -5.3985 1.00000 80 -5.3369 1.00000 81 -5.3146 1.00000 82 -5.3098 1.00000 83 -5.2574 1.00000 84 -5.2490 1.00000 85 -5.2459 1.00000 86 -5.2454 1.00000 87 -5.2443 1.00000 88 -5.2244 1.00000 89 -5.2106 1.00000 90 -5.2092 1.00000 91 -5.2063 1.00000 92 -5.2030 1.00000 93 -5.1981 1.00000 94 -5.1951 1.00000 95 -4.9320 1.00000 96 -4.8119 1.00000 97 -4.7996 1.00000 98 -4.7966 1.00000 99 -4.7919 1.00000 100 -4.7874 1.00000 101 -4.7661 1.00000 102 -4.7468 1.00000 103 -4.7459 1.00000 104 -4.7410 1.00000 105 -4.7390 1.00000 106 -4.7359 1.00000 107 -4.7347 1.00000 108 -4.7322 1.00000 109 -4.7283 1.00000 110 -4.7278 1.00000 111 -4.7247 1.00000 112 -4.7185 1.00000 113 -4.6779 1.00000 114 -4.6027 1.00000 115 -4.5981 1.00000 116 -4.5946 1.00000 117 -4.5914 1.00000 118 -4.5901 1.00000 119 -4.5266 1.00000 120 -4.3267 1.00000 121 -4.3171 1.00000 122 -4.3121 1.00000 123 -4.3089 1.00000 124 -4.3025 1.00000 125 -4.3004 1.00000 126 -4.2967 1.00000 127 -4.2941 1.00000 128 -4.2873 1.00000 129 -4.2328 1.00000 130 -4.2125 1.00000 131 -4.2067 1.00000 132 -4.1924 1.00000 133 -4.1602 1.00000 134 -4.1529 1.00000 135 -4.1446 1.00000 136 -4.1424 1.00000 137 -4.1387 1.00000 138 -4.1371 1.00000 139 -4.1065 1.00000 140 -4.0037 1.00000 141 -3.9963 1.00000 142 -3.9913 1.00000 143 -3.9890 1.00000 144 -3.9863 1.00000 145 -3.9810 1.00000 146 -3.9770 1.00000 147 -3.9744 1.00000 148 -3.9598 1.00000 149 -3.8697 1.00000 150 -3.8678 1.00000 151 -3.7696 1.00000 152 -3.7655 1.00000 153 -3.7619 1.00000 154 -3.7596 1.00000 155 -3.7552 1.00000 156 -3.7395 1.00000 157 -3.6855 1.00000 158 -3.6783 1.00000 159 -3.6747 1.00000 160 -3.5312 1.00000 161 -3.5157 1.00000 162 -3.5146 1.00000 163 -3.5124 1.00000 164 -3.5103 1.00000 165 -3.5019 1.00000 166 -3.4387 1.00000 167 -3.4256 1.00000 168 -3.4160 1.00000 169 -3.4141 1.00000 170 -3.4047 1.00000 171 -3.3996 1.00000 172 -3.3947 1.00000 173 -3.3932 1.00000 174 -3.3495 1.00000 175 -3.3460 1.00000 176 -3.3345 1.00000 177 -3.3274 1.00000 178 -3.3233 1.00000 179 -3.3211 1.00000 180 -3.3185 1.00000 181 -3.3177 1.00000 182 -3.3155 1.00000 183 -3.3140 1.00000 184 -3.3124 1.00000 185 -3.3119 1.00000 186 -3.3090 1.00000 187 -3.3055 1.00000 188 -3.3042 1.00000 189 -3.2988 1.00000 190 -3.2979 1.00000 191 -3.2954 1.00000 192 -3.2932 1.00000 193 -3.2785 1.00000 194 -3.1850 1.00000 195 -3.1804 1.00000 196 -3.1736 1.00000 197 -3.1721 1.00000 198 -3.1674 1.00000 199 -3.1661 1.00000 200 -3.1290 1.00000 201 -3.1208 1.00000 202 -3.1181 1.00000 203 -3.1061 1.00000 204 -3.0979 1.00000 205 -3.0915 1.00000 206 -3.0621 1.00000 207 -3.0518 1.00000 208 -3.0221 1.00000 209 -3.0204 1.00000 210 -3.0105 1.00000 211 -2.9942 1.00000 212 -2.9928 1.00000 213 -2.9900 1.00000 214 -2.9749 1.00000 215 -2.9503 1.00000 216 -2.9045 1.00000 217 -2.6178 1.00000 218 -2.6137 1.00000 219 -2.6099 1.00000 220 -2.6093 1.00000 221 -2.6063 1.00000 222 -2.6002 1.00000 223 -2.5974 1.00000 224 -2.5366 1.00000 225 -2.5351 1.00000 226 -2.5320 1.00000 227 -2.5300 1.00000 228 -2.5299 1.00000 229 -2.5263 1.00000 230 -2.4983 1.00000 231 -2.4945 1.00000 232 -2.4897 1.00000 233 -2.4296 1.00000 234 -2.4200 1.00000 235 -2.3956 1.00000 236 -2.3483 1.00000 237 -2.3436 1.00000 238 -2.3369 1.00000 239 -2.3357 1.00000 240 -2.3335 1.00000 241 -2.3220 1.00000 242 -2.2597 1.00000 243 -2.2437 1.00000 244 -2.2393 1.00000 245 -2.2357 1.00000 246 -2.2327 1.00000 247 -2.1414 1.00000 248 -1.9710 1.00000 249 -1.9643 1.00000 250 -1.9608 1.00000 251 -1.9414 1.00000 252 -1.9405 1.00000 253 -1.9387 1.00000 254 -1.9096 1.00000 255 -1.8994 1.00000 256 -1.8846 1.00000 257 -1.8794 1.00000 258 -1.8653 1.00000 259 -1.8555 1.00000 260 -1.8519 1.00000 261 -1.8501 1.00000 262 -1.8476 1.00000 263 -1.8236 1.00000 264 -1.8202 1.00000 265 -1.8193 1.00000 266 -1.8171 1.00000 267 -1.8148 1.00000 268 -1.8101 1.00000 269 -1.6681 1.00000 270 -1.6611 1.00000 271 -1.6597 1.00000 272 -1.6455 1.00000 273 -1.6302 1.00000 274 -1.6282 1.00000 275 -1.5914 1.00000 276 -1.5833 1.00000 277 -1.5761 1.00000 278 -1.5726 1.00000 279 -1.5635 1.00000 280 -1.5447 1.00000 281 -1.5274 1.00000 282 -1.5239 1.00000 283 -1.5182 1.00000 284 -1.5146 1.00000 285 -1.5113 1.00000 286 -1.5068 1.00000 287 -1.5000 1.00000 288 -1.3790 1.00000 289 -1.3784 1.00000 290 -1.3649 1.00000 291 -1.3624 1.00000 292 -1.3583 1.00000 293 -1.3570 1.00000 294 -1.3381 1.00000 295 -1.2651 1.00000 296 -1.2611 1.00000 297 -1.2491 1.00000 298 -1.0712 1.00000 299 -1.0657 1.00000 300 -1.0418 1.00000 301 -0.8719 1.00000 302 -0.8634 1.00000 303 -0.8422 1.00000 304 -0.8370 1.00000 305 -0.8345 1.00000 306 -0.8312 1.00000 307 -0.7857 1.00000 308 -0.7830 1.00000 309 -0.7559 1.00000 310 -0.6467 1.00000 311 -0.6408 1.00000 312 -0.6368 1.00000 313 -0.6311 1.00000 314 -0.6285 1.00000 315 -0.5630 1.00000 316 -0.5327 1.00000 317 -0.5230 1.00000 318 -0.4627 1.00002 319 -0.4392 1.00031 320 -0.4371 1.00038 321 -0.4297 1.00078 322 -0.3324 0.93774 323 -0.3222 0.83438 324 -0.2785 0.16717 325 -0.2754 0.13082 326 -0.2613 0.01533 327 -0.2598 0.00717 328 -0.2585 0.00108 329 -0.2564 -0.00743 330 -0.2559 -0.00927 331 -0.2527 -0.01946 332 -0.2498 -0.02607 333 -0.2495 -0.02678 334 -0.2476 -0.02985 335 -0.2286 -0.03043 336 -0.2114 -0.01530 337 -0.2087 -0.01319 338 -0.2060 -0.01136 339 -0.0580 -0.00000 340 -0.0535 -0.00000 341 -0.0413 -0.00000 342 -0.0343 -0.00000 343 -0.0315 -0.00000 344 -0.0277 -0.00000 345 -0.0245 -0.00000 346 -0.0240 -0.00000 347 -0.0076 -0.00000 348 -0.0061 -0.00000 349 -0.0018 -0.00000 350 0.0017 -0.00000 351 0.0040 -0.00000 352 0.0069 -0.00000 353 0.1396 -0.00000 354 0.2656 -0.00000 355 0.2689 -0.00000 356 0.2762 -0.00000 357 0.2951 -0.00000 358 0.2961 -0.00000 359 0.3033 -0.00000 360 0.4010 -0.00000 361 0.6379 -0.00000 362 0.6422 -0.00000 363 0.6938 -0.00000 364 1.7530 0.00000 365 1.7549 0.00000 366 1.7567 0.00000 367 1.7585 0.00000 368 1.7601 0.00000 369 1.7606 0.00000 370 1.7987 0.00000 371 2.0368 0.00000 372 2.0527 0.00000 373 2.0733 0.00000 374 2.0843 0.00000 375 2.0887 0.00000 376 2.0936 0.00000 377 2.1027 0.00000 378 2.1140 0.00000 379 2.2492 0.00000 380 2.2764 0.00000 381 2.2811 0.00000 382 2.2914 0.00000 383 2.2976 0.00000 384 2.3047 0.00000 385 2.3404 0.00000 386 2.4270 0.00000 387 2.4344 0.00000 388 2.4679 0.00000 389 2.7689 0.00000 390 2.7752 0.00000 391 2.7816 0.00000 392 3.3777 0.00000 393 3.4011 0.00000 394 3.4053 0.00000 395 3.4129 0.00000 396 3.4282 0.00000 397 3.5124 0.00000 398 4.1037 0.00000 399 4.2016 0.00000 400 4.2835 0.00000 401 4.3818 0.00000 402 4.4057 0.00000 403 4.4729 0.00000 404 4.6838 0.00000 405 5.0764 0.00000 406 5.1896 0.00000 407 5.2257 0.00000 408 5.2407 0.00000 409 5.2567 0.00000 410 5.2823 0.00000 411 5.2916 0.00000 412 5.3503 0.00000 413 5.4538 0.00000 414 5.5755 0.00000 415 5.6406 0.00000 416 5.7035 0.00000 417 5.7644 0.00000 418 5.7920 0.00000 419 5.8167 0.00000 420 5.8944 0.00000 421 5.9444 0.00000 422 6.0081 0.00000 423 6.1002 0.00000 424 6.2167 0.00000 425 6.2728 0.00000 426 6.3089 0.00000 427 6.3340 0.00000 428 6.3737 0.00000 429 6.3931 0.00000 430 6.5089 0.00000 431 6.6978 0.00000 432 6.7960 0.00000 433 6.8032 0.00000 434 6.8498 0.00000 435 6.8799 0.00000 436 6.9577 0.00000 437 7.0098 0.00000 438 7.0701 0.00000 439 7.0800 0.00000 440 7.0867 0.00000 441 7.1282 0.00000 442 7.1826 0.00000 443 7.2285 0.00000 444 7.3028 0.00000 445 7.3571 0.00000 446 7.3924 0.00000 447 7.4111 0.00000 448 7.4731 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3727 1.00000 3 -21.6390 1.00000 4 -20.1631 1.00000 5 -10.4335 1.00000 6 -10.0928 1.00000 7 -9.6897 1.00000 8 -9.6738 1.00000 9 -8.9996 1.00000 10 -8.3923 1.00000 11 -8.3883 1.00000 12 -8.3243 1.00000 13 -7.7102 1.00000 14 -7.5912 1.00000 15 -7.4992 1.00000 16 -7.4958 1.00000 17 -7.3691 1.00000 18 -7.1941 1.00000 19 -7.1810 1.00000 20 -7.1652 1.00000 21 -7.1572 1.00000 22 -7.1513 1.00000 23 -6.9969 1.00000 24 -6.9817 1.00000 25 -6.9270 1.00000 26 -6.8756 1.00000 27 -6.8231 1.00000 28 -6.8189 1.00000 29 -6.7761 1.00000 30 -6.7585 1.00000 31 -6.7489 1.00000 32 -6.6536 1.00000 33 -6.6399 1.00000 34 -6.6114 1.00000 35 -6.5420 1.00000 36 -6.5360 1.00000 37 -6.5228 1.00000 38 -6.4329 1.00000 39 -6.4214 1.00000 40 -6.4168 1.00000 41 -6.3976 1.00000 42 -6.3923 1.00000 43 -6.2904 1.00000 44 -6.2849 1.00000 45 -6.2690 1.00000 46 -6.2307 1.00000 47 -6.1783 1.00000 48 -6.1759 1.00000 49 -6.1202 1.00000 50 -6.1134 1.00000 51 -6.0964 1.00000 52 -6.0830 1.00000 53 -6.0748 1.00000 54 -6.0664 1.00000 55 -6.0597 1.00000 56 -6.0548 1.00000 57 -6.0324 1.00000 58 -6.0265 1.00000 59 -6.0194 1.00000 60 -6.0133 1.00000 61 -6.0088 1.00000 62 -6.0051 1.00000 63 -6.0036 1.00000 64 -5.9973 1.00000 65 -5.9271 1.00000 66 -5.9224 1.00000 67 -5.8621 1.00000 68 -5.8475 1.00000 69 -5.8130 1.00000 70 -5.7830 1.00000 71 -5.7515 1.00000 72 -5.7201 1.00000 73 -5.6745 1.00000 74 -5.6652 1.00000 75 -5.6645 1.00000 76 -5.6162 1.00000 77 -5.5932 1.00000 78 -5.5869 1.00000 79 -5.4697 1.00000 80 -5.4665 1.00000 81 -5.3599 1.00000 82 -5.3527 1.00000 83 -5.2999 1.00000 84 -5.2926 1.00000 85 -5.2654 1.00000 86 -5.2438 1.00000 87 -5.2307 1.00000 88 -5.1447 1.00000 89 -5.1396 1.00000 90 -5.1255 1.00000 91 -5.1200 1.00000 92 -5.0882 1.00000 93 -5.0677 1.00000 94 -5.0602 1.00000 95 -5.0495 1.00000 96 -5.0122 1.00000 97 -4.9620 1.00000 98 -4.9495 1.00000 99 -4.9202 1.00000 100 -4.8894 1.00000 101 -4.8635 1.00000 102 -4.8483 1.00000 103 -4.8372 1.00000 104 -4.8135 1.00000 105 -4.8044 1.00000 106 -4.7844 1.00000 107 -4.7724 1.00000 108 -4.7400 1.00000 109 -4.6894 1.00000 110 -4.6795 1.00000 111 -4.6568 1.00000 112 -4.6351 1.00000 113 -4.6211 1.00000 114 -4.6086 1.00000 115 -4.5688 1.00000 116 -4.5573 1.00000 117 -4.5231 1.00000 118 -4.4316 1.00000 119 -4.4285 1.00000 120 -4.4083 1.00000 121 -4.3908 1.00000 122 -4.3827 1.00000 123 -4.3145 1.00000 124 -4.3089 1.00000 125 -4.2731 1.00000 126 -4.2252 1.00000 127 -4.2236 1.00000 128 -4.2189 1.00000 129 -4.2132 1.00000 130 -4.1917 1.00000 131 -4.1702 1.00000 132 -4.1209 1.00000 133 -4.1159 1.00000 134 -4.1152 1.00000 135 -4.1065 1.00000 136 -4.0961 1.00000 137 -4.0631 1.00000 138 -4.0541 1.00000 139 -4.0414 1.00000 140 -4.0218 1.00000 141 -4.0176 1.00000 142 -3.9903 1.00000 143 -3.9878 1.00000 144 -3.9566 1.00000 145 -3.9315 1.00000 146 -3.9091 1.00000 147 -3.8336 1.00000 148 -3.8230 1.00000 149 -3.8148 1.00000 150 -3.8099 1.00000 151 -3.7999 1.00000 152 -3.7977 1.00000 153 -3.7744 1.00000 154 -3.7363 1.00000 155 -3.7297 1.00000 156 -3.7049 1.00000 157 -3.6835 1.00000 158 -3.6778 1.00000 159 -3.6632 1.00000 160 -3.6557 1.00000 161 -3.6193 1.00000 162 -3.6139 1.00000 163 -3.6089 1.00000 164 -3.5988 1.00000 165 -3.5944 1.00000 166 -3.5837 1.00000 167 -3.5570 1.00000 168 -3.5484 1.00000 169 -3.5461 1.00000 170 -3.4984 1.00000 171 -3.4922 1.00000 172 -3.4754 1.00000 173 -3.4637 1.00000 174 -3.4585 1.00000 175 -3.4477 1.00000 176 -3.4286 1.00000 177 -3.4226 1.00000 178 -3.4135 1.00000 179 -3.4057 1.00000 180 -3.3997 1.00000 181 -3.3490 1.00000 182 -3.3369 1.00000 183 -3.3155 1.00000 184 -3.3042 1.00000 185 -3.2938 1.00000 186 -3.2857 1.00000 187 -3.2763 1.00000 188 -3.2692 1.00000 189 -3.2567 1.00000 190 -3.2523 1.00000 191 -3.2472 1.00000 192 -3.2401 1.00000 193 -3.2221 1.00000 194 -3.2204 1.00000 195 -3.2059 1.00000 196 -3.1925 1.00000 197 -3.1634 1.00000 198 -3.1446 1.00000 199 -3.0782 1.00000 200 -3.0620 1.00000 201 -3.0427 1.00000 202 -3.0233 1.00000 203 -2.9655 1.00000 204 -2.9577 1.00000 205 -2.9455 1.00000 206 -2.9395 1.00000 207 -2.9303 1.00000 208 -2.9155 1.00000 209 -2.8439 1.00000 210 -2.8254 1.00000 211 -2.8230 1.00000 212 -2.8173 1.00000 213 -2.8103 1.00000 214 -2.6742 1.00000 215 -2.6668 1.00000 216 -2.6589 1.00000 217 -2.6528 1.00000 218 -2.6317 1.00000 219 -2.6179 1.00000 220 -2.5983 1.00000 221 -2.5013 1.00000 222 -2.4921 1.00000 223 -2.4876 1.00000 224 -2.4826 1.00000 225 -2.4764 1.00000 226 -2.4732 1.00000 227 -2.4690 1.00000 228 -2.4627 1.00000 229 -2.4594 1.00000 230 -2.4558 1.00000 231 -2.4477 1.00000 232 -2.4185 1.00000 233 -2.3941 1.00000 234 -2.3862 1.00000 235 -2.3738 1.00000 236 -2.3680 1.00000 237 -2.2887 1.00000 238 -2.2825 1.00000 239 -2.2728 1.00000 240 -2.2638 1.00000 241 -2.2306 1.00000 242 -2.2101 1.00000 243 -2.2053 1.00000 244 -2.1485 1.00000 245 -2.0990 1.00000 246 -2.0749 1.00000 247 -2.0720 1.00000 248 -2.0382 1.00000 249 -2.0250 1.00000 250 -2.0062 1.00000 251 -1.9997 1.00000 252 -1.9271 1.00000 253 -1.9132 1.00000 254 -1.8990 1.00000 255 -1.8862 1.00000 256 -1.8660 1.00000 257 -1.8237 1.00000 258 -1.8154 1.00000 259 -1.7269 1.00000 260 -1.7041 1.00000 261 -1.6980 1.00000 262 -1.6893 1.00000 263 -1.6823 1.00000 264 -1.6689 1.00000 265 -1.6629 1.00000 266 -1.6256 1.00000 267 -1.6225 1.00000 268 -1.5321 1.00000 269 -1.5222 1.00000 270 -1.5041 1.00000 271 -1.5028 1.00000 272 -1.4967 1.00000 273 -1.4818 1.00000 274 -1.4450 1.00000 275 -1.4398 1.00000 276 -1.4180 1.00000 277 -1.4132 1.00000 278 -1.4084 1.00000 279 -1.4033 1.00000 280 -1.3992 1.00000 281 -1.3791 1.00000 282 -1.3653 1.00000 283 -1.3579 1.00000 284 -1.3359 1.00000 285 -1.3118 1.00000 286 -1.3022 1.00000 287 -1.2866 1.00000 288 -1.2521 1.00000 289 -1.2356 1.00000 290 -1.2118 1.00000 291 -1.2077 1.00000 292 -1.1587 1.00000 293 -1.1490 1.00000 294 -1.1465 1.00000 295 -1.1438 1.00000 296 -1.1228 1.00000 297 -1.0909 1.00000 298 -0.9887 1.00000 299 -0.9755 1.00000 300 -0.9541 1.00000 301 -0.9367 1.00000 302 -0.9248 1.00000 303 -0.9195 1.00000 304 -0.9002 1.00000 305 -0.8753 1.00000 306 -0.8559 1.00000 307 -0.8162 1.00000 308 -0.8084 1.00000 309 -0.7897 1.00000 310 -0.7485 1.00000 311 -0.7377 1.00000 312 -0.7357 1.00000 313 -0.7145 1.00000 314 -0.6859 1.00000 315 -0.6688 1.00000 316 -0.6662 1.00000 317 -0.6214 1.00000 318 -0.6160 1.00000 319 -0.6077 1.00000 320 -0.6014 1.00000 321 -0.5569 1.00000 322 -0.5517 1.00000 323 -0.5190 1.00000 324 -0.5081 1.00000 325 -0.4907 1.00000 326 -0.4858 1.00000 327 -0.4807 1.00000 328 -0.4760 1.00000 329 -0.4681 1.00001 330 -0.4403 1.00027 331 -0.4362 1.00042 332 -0.4268 1.00101 333 -0.4248 1.00121 334 -0.4090 1.00438 335 -0.4056 1.00558 336 -0.3573 1.03422 337 -0.3206 0.81381 338 -0.2970 0.44444 339 -0.2886 0.30785 340 -0.2754 0.13071 341 -0.2366 -0.03509 342 -0.2314 -0.03251 343 -0.2246 -0.02703 344 -0.2242 -0.02661 345 -0.2152 -0.01844 346 -0.2113 -0.01522 347 -0.1919 -0.00447 348 -0.1909 -0.00414 349 -0.0681 -0.00000 350 -0.0381 -0.00000 351 -0.0341 -0.00000 352 0.0050 -0.00000 353 0.0142 -0.00000 354 0.0304 -0.00000 355 0.0384 -0.00000 356 0.0441 -0.00000 357 0.2389 -0.00000 358 0.3503 -0.00000 359 0.3676 -0.00000 360 0.3698 -0.00000 361 0.4762 -0.00000 362 0.5233 -0.00000 363 0.5424 -0.00000 364 0.5505 -0.00000 365 0.6467 -0.00000 366 1.1844 0.00000 367 1.2979 0.00000 368 1.3059 0.00000 369 1.3733 0.00000 370 1.4860 0.00000 371 1.5787 0.00000 372 1.6276 0.00000 373 1.6730 0.00000 374 1.6751 0.00000 375 1.7528 0.00000 376 1.8371 0.00000 377 1.9620 0.00000 378 1.9951 0.00000 379 2.0078 0.00000 380 2.1754 0.00000 381 2.1885 0.00000 382 2.6557 0.00000 383 2.6775 0.00000 384 2.6955 0.00000 385 2.7264 0.00000 386 2.8757 0.00000 387 3.0039 0.00000 388 3.2177 0.00000 389 3.2195 0.00000 390 3.2555 0.00000 391 3.2799 0.00000 392 3.6846 0.00000 393 3.7236 0.00000 394 3.8075 0.00000 395 3.8768 0.00000 396 3.9500 0.00000 397 3.9962 0.00000 398 4.0240 0.00000 399 4.1430 0.00000 400 4.1629 0.00000 401 4.5976 0.00000 402 4.9079 0.00000 403 4.9509 0.00000 404 4.9612 0.00000 405 5.0765 0.00000 406 5.1323 0.00000 407 5.1758 0.00000 408 5.2741 0.00000 409 5.3216 0.00000 410 5.3581 0.00000 411 5.3737 0.00000 412 5.4437 0.00000 413 5.6171 0.00000 414 5.6537 0.00000 415 5.6612 0.00000 416 5.7094 0.00000 417 5.8292 0.00000 418 5.8372 0.00000 419 5.8679 0.00000 420 5.8858 0.00000 421 5.8905 0.00000 422 5.9001 0.00000 423 5.9327 0.00000 424 5.9653 0.00000 425 6.0185 0.00000 426 6.0769 0.00000 427 6.1650 0.00000 428 6.2272 0.00000 429 6.3884 0.00000 430 6.4238 0.00000 431 6.4438 0.00000 432 6.5135 0.00000 433 6.6063 0.00000 434 6.6222 0.00000 435 6.6550 0.00000 436 6.6867 0.00000 437 6.6975 0.00000 438 6.7243 0.00000 439 6.7651 0.00000 440 6.8056 0.00000 441 6.8267 0.00000 442 6.8515 0.00000 443 6.8980 0.00000 444 6.9194 0.00000 445 7.0121 0.00000 446 7.1570 0.00000 447 7.2172 0.00000 448 7.2937 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3727 1.00000 3 -21.6390 1.00000 4 -20.1632 1.00000 5 -10.4336 1.00000 6 -10.0928 1.00000 7 -9.6879 1.00000 8 -9.6755 1.00000 9 -8.9999 1.00000 10 -8.3925 1.00000 11 -8.3877 1.00000 12 -8.3243 1.00000 13 -7.7069 1.00000 14 -7.5970 1.00000 15 -7.4980 1.00000 16 -7.4958 1.00000 17 -7.3715 1.00000 18 -7.1941 1.00000 19 -7.1798 1.00000 20 -7.1660 1.00000 21 -7.1574 1.00000 22 -7.1500 1.00000 23 -6.9938 1.00000 24 -6.9811 1.00000 25 -6.9270 1.00000 26 -6.8764 1.00000 27 -6.8231 1.00000 28 -6.8187 1.00000 29 -6.7762 1.00000 30 -6.7580 1.00000 31 -6.7488 1.00000 32 -6.6541 1.00000 33 -6.6410 1.00000 34 -6.6121 1.00000 35 -6.5423 1.00000 36 -6.5362 1.00000 37 -6.5250 1.00000 38 -6.4337 1.00000 39 -6.4215 1.00000 40 -6.4163 1.00000 41 -6.3981 1.00000 42 -6.3914 1.00000 43 -6.2923 1.00000 44 -6.2844 1.00000 45 -6.2692 1.00000 46 -6.2303 1.00000 47 -6.1768 1.00000 48 -6.1733 1.00000 49 -6.1192 1.00000 50 -6.1117 1.00000 51 -6.0965 1.00000 52 -6.0826 1.00000 53 -6.0748 1.00000 54 -6.0667 1.00000 55 -6.0598 1.00000 56 -6.0552 1.00000 57 -6.0350 1.00000 58 -6.0272 1.00000 59 -6.0179 1.00000 60 -6.0130 1.00000 61 -6.0071 1.00000 62 -6.0053 1.00000 63 -6.0025 1.00000 64 -5.9923 1.00000 65 -5.9285 1.00000 66 -5.9218 1.00000 67 -5.8647 1.00000 68 -5.8480 1.00000 69 -5.8156 1.00000 70 -5.7831 1.00000 71 -5.7508 1.00000 72 -5.7197 1.00000 73 -5.6741 1.00000 74 -5.6649 1.00000 75 -5.6623 1.00000 76 -5.6144 1.00000 77 -5.5947 1.00000 78 -5.5880 1.00000 79 -5.4709 1.00000 80 -5.4669 1.00000 81 -5.3582 1.00000 82 -5.3544 1.00000 83 -5.2966 1.00000 84 -5.2922 1.00000 85 -5.2603 1.00000 86 -5.2440 1.00000 87 -5.2383 1.00000 88 -5.1455 1.00000 89 -5.1399 1.00000 90 -5.1266 1.00000 91 -5.1197 1.00000 92 -5.0780 1.00000 93 -5.0687 1.00000 94 -5.0511 1.00000 95 -5.0489 1.00000 96 -5.0342 1.00000 97 -4.9554 1.00000 98 -4.9482 1.00000 99 -4.9127 1.00000 100 -4.8901 1.00000 101 -4.8799 1.00000 102 -4.8507 1.00000 103 -4.8330 1.00000 104 -4.8107 1.00000 105 -4.8069 1.00000 106 -4.7913 1.00000 107 -4.7733 1.00000 108 -4.7200 1.00000 109 -4.6859 1.00000 110 -4.6816 1.00000 111 -4.6572 1.00000 112 -4.6458 1.00000 113 -4.6249 1.00000 114 -4.6063 1.00000 115 -4.5705 1.00000 116 -4.5601 1.00000 117 -4.5244 1.00000 118 -4.4323 1.00000 119 -4.4284 1.00000 120 -4.4171 1.00000 121 -4.3905 1.00000 122 -4.3768 1.00000 123 -4.3158 1.00000 124 -4.3037 1.00000 125 -4.2688 1.00000 126 -4.2274 1.00000 127 -4.2214 1.00000 128 -4.2168 1.00000 129 -4.1995 1.00000 130 -4.1907 1.00000 131 -4.1793 1.00000 132 -4.1213 1.00000 133 -4.1161 1.00000 134 -4.1135 1.00000 135 -4.1107 1.00000 136 -4.0936 1.00000 137 -4.0591 1.00000 138 -4.0545 1.00000 139 -4.0409 1.00000 140 -4.0277 1.00000 141 -4.0121 1.00000 142 -3.9927 1.00000 143 -3.9835 1.00000 144 -3.9470 1.00000 145 -3.9288 1.00000 146 -3.9195 1.00000 147 -3.8316 1.00000 148 -3.8236 1.00000 149 -3.8129 1.00000 150 -3.8096 1.00000 151 -3.8004 1.00000 152 -3.7984 1.00000 153 -3.7723 1.00000 154 -3.7340 1.00000 155 -3.7300 1.00000 156 -3.7061 1.00000 157 -3.6844 1.00000 158 -3.6795 1.00000 159 -3.6637 1.00000 160 -3.6558 1.00000 161 -3.6230 1.00000 162 -3.6156 1.00000 163 -3.6101 1.00000 164 -3.6005 1.00000 165 -3.5946 1.00000 166 -3.5849 1.00000 167 -3.5626 1.00000 168 -3.5550 1.00000 169 -3.5475 1.00000 170 -3.4987 1.00000 171 -3.4932 1.00000 172 -3.4723 1.00000 173 -3.4669 1.00000 174 -3.4588 1.00000 175 -3.4512 1.00000 176 -3.4313 1.00000 177 -3.4288 1.00000 178 -3.4147 1.00000 179 -3.4082 1.00000 180 -3.4011 1.00000 181 -3.3477 1.00000 182 -3.3357 1.00000 183 -3.3162 1.00000 184 -3.3015 1.00000 185 -3.2973 1.00000 186 -3.2856 1.00000 187 -3.2741 1.00000 188 -3.2692 1.00000 189 -3.2531 1.00000 190 -3.2487 1.00000 191 -3.2446 1.00000 192 -3.2339 1.00000 193 -3.2233 1.00000 194 -3.2173 1.00000 195 -3.2073 1.00000 196 -3.1964 1.00000 197 -3.1605 1.00000 198 -3.1442 1.00000 199 -3.0775 1.00000 200 -3.0565 1.00000 201 -3.0410 1.00000 202 -3.0354 1.00000 203 -2.9680 1.00000 204 -2.9561 1.00000 205 -2.9507 1.00000 206 -2.9373 1.00000 207 -2.9321 1.00000 208 -2.9049 1.00000 209 -2.8436 1.00000 210 -2.8241 1.00000 211 -2.8206 1.00000 212 -2.8150 1.00000 213 -2.8087 1.00000 214 -2.6753 1.00000 215 -2.6686 1.00000 216 -2.6584 1.00000 217 -2.6546 1.00000 218 -2.6402 1.00000 219 -2.6162 1.00000 220 -2.5978 1.00000 221 -2.5008 1.00000 222 -2.4937 1.00000 223 -2.4893 1.00000 224 -2.4834 1.00000 225 -2.4758 1.00000 226 -2.4727 1.00000 227 -2.4685 1.00000 228 -2.4663 1.00000 229 -2.4632 1.00000 230 -2.4584 1.00000 231 -2.4397 1.00000 232 -2.4201 1.00000 233 -2.3960 1.00000 234 -2.3836 1.00000 235 -2.3744 1.00000 236 -2.3662 1.00000 237 -2.2836 1.00000 238 -2.2785 1.00000 239 -2.2761 1.00000 240 -2.2729 1.00000 241 -2.2264 1.00000 242 -2.2095 1.00000 243 -2.1962 1.00000 244 -2.1433 1.00000 245 -2.1001 1.00000 246 -2.0790 1.00000 247 -2.0745 1.00000 248 -2.0341 1.00000 249 -2.0251 1.00000 250 -2.0041 1.00000 251 -2.0005 1.00000 252 -1.9252 1.00000 253 -1.9111 1.00000 254 -1.9046 1.00000 255 -1.8888 1.00000 256 -1.8658 1.00000 257 -1.8206 1.00000 258 -1.8156 1.00000 259 -1.7229 1.00000 260 -1.7110 1.00000 261 -1.6991 1.00000 262 -1.6873 1.00000 263 -1.6796 1.00000 264 -1.6672 1.00000 265 -1.6634 1.00000 266 -1.6261 1.00000 267 -1.6231 1.00000 268 -1.5334 1.00000 269 -1.5193 1.00000 270 -1.5056 1.00000 271 -1.5027 1.00000 272 -1.4957 1.00000 273 -1.4846 1.00000 274 -1.4443 1.00000 275 -1.4384 1.00000 276 -1.4215 1.00000 277 -1.4147 1.00000 278 -1.4078 1.00000 279 -1.4014 1.00000 280 -1.3988 1.00000 281 -1.3799 1.00000 282 -1.3649 1.00000 283 -1.3618 1.00000 284 -1.3341 1.00000 285 -1.3123 1.00000 286 -1.3014 1.00000 287 -1.2890 1.00000 288 -1.2543 1.00000 289 -1.2302 1.00000 290 -1.2117 1.00000 291 -1.2079 1.00000 292 -1.1573 1.00000 293 -1.1497 1.00000 294 -1.1450 1.00000 295 -1.1434 1.00000 296 -1.1229 1.00000 297 -1.0928 1.00000 298 -0.9885 1.00000 299 -0.9756 1.00000 300 -0.9499 1.00000 301 -0.9376 1.00000 302 -0.9229 1.00000 303 -0.9208 1.00000 304 -0.9020 1.00000 305 -0.8767 1.00000 306 -0.8545 1.00000 307 -0.8204 1.00000 308 -0.8096 1.00000 309 -0.7890 1.00000 310 -0.7494 1.00000 311 -0.7367 1.00000 312 -0.7358 1.00000 313 -0.7137 1.00000 314 -0.6864 1.00000 315 -0.6699 1.00000 316 -0.6642 1.00000 317 -0.6200 1.00000 318 -0.6165 1.00000 319 -0.6077 1.00000 320 -0.6035 1.00000 321 -0.5576 1.00000 322 -0.5507 1.00000 323 -0.5182 1.00000 324 -0.5118 1.00000 325 -0.4906 1.00000 326 -0.4863 1.00000 327 -0.4801 1.00000 328 -0.4765 1.00000 329 -0.4686 1.00001 330 -0.4386 1.00033 331 -0.4350 1.00047 332 -0.4278 1.00092 333 -0.4251 1.00118 334 -0.4077 1.00482 335 -0.4025 1.00691 336 -0.3561 1.03336 337 -0.3180 0.77925 338 -0.2947 0.40636 339 -0.2869 0.28205 340 -0.2735 0.11073 341 -0.2356 -0.03477 342 -0.2306 -0.03195 343 -0.2239 -0.02642 344 -0.2218 -0.02447 345 -0.2162 -0.01929 346 -0.2104 -0.01449 347 -0.1927 -0.00475 348 -0.1900 -0.00388 349 -0.0673 -0.00000 350 -0.0381 -0.00000 351 -0.0348 -0.00000 352 0.0024 -0.00000 353 0.0121 -0.00000 354 0.0286 -0.00000 355 0.0381 -0.00000 356 0.0432 -0.00000 357 0.2422 -0.00000 358 0.3510 -0.00000 359 0.3671 -0.00000 360 0.3701 -0.00000 361 0.4743 -0.00000 362 0.5240 -0.00000 363 0.5415 -0.00000 364 0.5531 -0.00000 365 0.6479 -0.00000 366 1.1815 0.00000 367 1.2982 0.00000 368 1.3062 0.00000 369 1.3787 0.00000 370 1.4810 0.00000 371 1.5775 0.00000 372 1.6222 0.00000 373 1.6731 0.00000 374 1.6749 0.00000 375 1.7533 0.00000 376 1.8415 0.00000 377 1.9602 0.00000 378 1.9970 0.00000 379 2.0038 0.00000 380 2.1776 0.00000 381 2.1843 0.00000 382 2.6572 0.00000 383 2.6802 0.00000 384 2.6871 0.00000 385 2.7319 0.00000 386 2.8823 0.00000 387 2.9824 0.00000 388 3.2183 0.00000 389 3.2198 0.00000 390 3.2545 0.00000 391 3.2830 0.00000 392 3.6778 0.00000 393 3.7236 0.00000 394 3.8383 0.00000 395 3.8733 0.00000 396 3.9342 0.00000 397 3.9952 0.00000 398 4.0397 0.00000 399 4.1453 0.00000 400 4.1590 0.00000 401 4.5648 0.00000 402 4.9436 0.00000 403 4.9512 0.00000 404 4.9751 0.00000 405 5.0314 0.00000 406 5.1373 0.00000 407 5.1578 0.00000 408 5.2965 0.00000 409 5.3461 0.00000 410 5.3602 0.00000 411 5.3968 0.00000 412 5.4444 0.00000 413 5.6056 0.00000 414 5.6386 0.00000 415 5.6860 0.00000 416 5.7354 0.00000 417 5.8071 0.00000 418 5.8444 0.00000 419 5.8817 0.00000 420 5.8841 0.00000 421 5.8925 0.00000 422 5.9065 0.00000 423 5.9472 0.00000 424 5.9697 0.00000 425 5.9955 0.00000 426 6.0408 0.00000 427 6.1207 0.00000 428 6.2319 0.00000 429 6.3488 0.00000 430 6.4127 0.00000 431 6.4657 0.00000 432 6.4962 0.00000 433 6.5715 0.00000 434 6.6395 0.00000 435 6.6686 0.00000 436 6.6753 0.00000 437 6.7069 0.00000 438 6.7409 0.00000 439 6.7636 0.00000 440 6.7904 0.00000 441 6.8190 0.00000 442 6.8525 0.00000 443 6.9615 0.00000 444 6.9971 0.00000 445 7.0443 0.00000 446 7.1582 0.00000 447 7.2354 0.00000 448 7.2757 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3727 1.00000 3 -21.6390 1.00000 4 -20.1632 1.00000 5 -10.4336 1.00000 6 -10.0929 1.00000 7 -9.6885 1.00000 8 -9.6750 1.00000 9 -9.0004 1.00000 10 -8.3900 1.00000 11 -8.3883 1.00000 12 -8.3248 1.00000 13 -7.7137 1.00000 14 -7.5865 1.00000 15 -7.5000 1.00000 16 -7.4933 1.00000 17 -7.3719 1.00000 18 -7.1948 1.00000 19 -7.1833 1.00000 20 -7.1650 1.00000 21 -7.1624 1.00000 22 -7.1495 1.00000 23 -7.0011 1.00000 24 -6.9782 1.00000 25 -6.9268 1.00000 26 -6.8733 1.00000 27 -6.8218 1.00000 28 -6.8205 1.00000 29 -6.7777 1.00000 30 -6.7565 1.00000 31 -6.7453 1.00000 32 -6.6549 1.00000 33 -6.6429 1.00000 34 -6.6110 1.00000 35 -6.5399 1.00000 36 -6.5362 1.00000 37 -6.5242 1.00000 38 -6.4295 1.00000 39 -6.4210 1.00000 40 -6.4196 1.00000 41 -6.3988 1.00000 42 -6.3963 1.00000 43 -6.2895 1.00000 44 -6.2877 1.00000 45 -6.2688 1.00000 46 -6.2296 1.00000 47 -6.1778 1.00000 48 -6.1740 1.00000 49 -6.1124 1.00000 50 -6.1091 1.00000 51 -6.0968 1.00000 52 -6.0804 1.00000 53 -6.0747 1.00000 54 -6.0658 1.00000 55 -6.0601 1.00000 56 -6.0523 1.00000 57 -6.0338 1.00000 58 -6.0289 1.00000 59 -6.0173 1.00000 60 -6.0133 1.00000 61 -6.0064 1.00000 62 -6.0044 1.00000 63 -6.0026 1.00000 64 -5.9973 1.00000 65 -5.9258 1.00000 66 -5.9233 1.00000 67 -5.8629 1.00000 68 -5.8469 1.00000 69 -5.8170 1.00000 70 -5.7859 1.00000 71 -5.7516 1.00000 72 -5.7167 1.00000 73 -5.6732 1.00000 74 -5.6650 1.00000 75 -5.6623 1.00000 76 -5.6136 1.00000 77 -5.5965 1.00000 78 -5.5894 1.00000 79 -5.4671 1.00000 80 -5.4654 1.00000 81 -5.3582 1.00000 82 -5.3525 1.00000 83 -5.3110 1.00000 84 -5.2961 1.00000 85 -5.2614 1.00000 86 -5.2446 1.00000 87 -5.2307 1.00000 88 -5.1502 1.00000 89 -5.1394 1.00000 90 -5.1286 1.00000 91 -5.1238 1.00000 92 -5.0831 1.00000 93 -5.0715 1.00000 94 -5.0562 1.00000 95 -5.0472 1.00000 96 -5.0121 1.00000 97 -4.9708 1.00000 98 -4.9525 1.00000 99 -4.9167 1.00000 100 -4.8916 1.00000 101 -4.8496 1.00000 102 -4.8414 1.00000 103 -4.8332 1.00000 104 -4.8091 1.00000 105 -4.8052 1.00000 106 -4.7833 1.00000 107 -4.7742 1.00000 108 -4.7417 1.00000 109 -4.6883 1.00000 110 -4.6791 1.00000 111 -4.6586 1.00000 112 -4.6555 1.00000 113 -4.6249 1.00000 114 -4.6054 1.00000 115 -4.5709 1.00000 116 -4.5540 1.00000 117 -4.5168 1.00000 118 -4.4369 1.00000 119 -4.4311 1.00000 120 -4.4260 1.00000 121 -4.3883 1.00000 122 -4.3770 1.00000 123 -4.3144 1.00000 124 -4.3006 1.00000 125 -4.2586 1.00000 126 -4.2282 1.00000 127 -4.2188 1.00000 128 -4.2140 1.00000 129 -4.2012 1.00000 130 -4.1926 1.00000 131 -4.1761 1.00000 132 -4.1172 1.00000 133 -4.1157 1.00000 134 -4.1075 1.00000 135 -4.1049 1.00000 136 -4.0988 1.00000 137 -4.0526 1.00000 138 -4.0499 1.00000 139 -4.0446 1.00000 140 -4.0311 1.00000 141 -4.0176 1.00000 142 -3.9969 1.00000 143 -3.9916 1.00000 144 -3.9570 1.00000 145 -3.9358 1.00000 146 -3.9165 1.00000 147 -3.8314 1.00000 148 -3.8201 1.00000 149 -3.8134 1.00000 150 -3.8082 1.00000 151 -3.7992 1.00000 152 -3.7960 1.00000 153 -3.7726 1.00000 154 -3.7291 1.00000 155 -3.7251 1.00000 156 -3.7062 1.00000 157 -3.6889 1.00000 158 -3.6851 1.00000 159 -3.6627 1.00000 160 -3.6534 1.00000 161 -3.6282 1.00000 162 -3.6181 1.00000 163 -3.6132 1.00000 164 -3.6032 1.00000 165 -3.5965 1.00000 166 -3.5887 1.00000 167 -3.5715 1.00000 168 -3.5597 1.00000 169 -3.5477 1.00000 170 -3.5021 1.00000 171 -3.4965 1.00000 172 -3.4758 1.00000 173 -3.4687 1.00000 174 -3.4579 1.00000 175 -3.4489 1.00000 176 -3.4366 1.00000 177 -3.4315 1.00000 178 -3.4179 1.00000 179 -3.4089 1.00000 180 -3.4005 1.00000 181 -3.3470 1.00000 182 -3.3384 1.00000 183 -3.3179 1.00000 184 -3.2970 1.00000 185 -3.2920 1.00000 186 -3.2851 1.00000 187 -3.2750 1.00000 188 -3.2591 1.00000 189 -3.2541 1.00000 190 -3.2498 1.00000 191 -3.2347 1.00000 192 -3.2258 1.00000 193 -3.2184 1.00000 194 -3.2168 1.00000 195 -3.2052 1.00000 196 -3.1941 1.00000 197 -3.1684 1.00000 198 -3.1437 1.00000 199 -3.0766 1.00000 200 -3.0467 1.00000 201 -3.0422 1.00000 202 -3.0311 1.00000 203 -2.9667 1.00000 204 -2.9595 1.00000 205 -2.9528 1.00000 206 -2.9353 1.00000 207 -2.9274 1.00000 208 -2.9142 1.00000 209 -2.8455 1.00000 210 -2.8277 1.00000 211 -2.8234 1.00000 212 -2.8202 1.00000 213 -2.8072 1.00000 214 -2.6749 1.00000 215 -2.6695 1.00000 216 -2.6579 1.00000 217 -2.6527 1.00000 218 -2.6467 1.00000 219 -2.6083 1.00000 220 -2.5968 1.00000 221 -2.5066 1.00000 222 -2.4951 1.00000 223 -2.4848 1.00000 224 -2.4801 1.00000 225 -2.4746 1.00000 226 -2.4710 1.00000 227 -2.4693 1.00000 228 -2.4670 1.00000 229 -2.4612 1.00000 230 -2.4584 1.00000 231 -2.4364 1.00000 232 -2.4210 1.00000 233 -2.3917 1.00000 234 -2.3822 1.00000 235 -2.3726 1.00000 236 -2.3643 1.00000 237 -2.2875 1.00000 238 -2.2811 1.00000 239 -2.2752 1.00000 240 -2.2719 1.00000 241 -2.2269 1.00000 242 -2.2047 1.00000 243 -2.1976 1.00000 244 -2.1456 1.00000 245 -2.1019 1.00000 246 -2.0791 1.00000 247 -2.0707 1.00000 248 -2.0258 1.00000 249 -2.0238 1.00000 250 -2.0112 1.00000 251 -1.9979 1.00000 252 -1.9298 1.00000 253 -1.9103 1.00000 254 -1.9029 1.00000 255 -1.8815 1.00000 256 -1.8732 1.00000 257 -1.8200 1.00000 258 -1.8126 1.00000 259 -1.7248 1.00000 260 -1.7109 1.00000 261 -1.7041 1.00000 262 -1.6857 1.00000 263 -1.6812 1.00000 264 -1.6660 1.00000 265 -1.6625 1.00000 266 -1.6271 1.00000 267 -1.6233 1.00000 268 -1.5297 1.00000 269 -1.5214 1.00000 270 -1.5112 1.00000 271 -1.5016 1.00000 272 -1.4980 1.00000 273 -1.4899 1.00000 274 -1.4419 1.00000 275 -1.4369 1.00000 276 -1.4209 1.00000 277 -1.4103 1.00000 278 -1.4081 1.00000 279 -1.4015 1.00000 280 -1.3970 1.00000 281 -1.3755 1.00000 282 -1.3666 1.00000 283 -1.3619 1.00000 284 -1.3340 1.00000 285 -1.3124 1.00000 286 -1.3002 1.00000 287 -1.2887 1.00000 288 -1.2546 1.00000 289 -1.2364 1.00000 290 -1.2108 1.00000 291 -1.2087 1.00000 292 -1.1574 1.00000 293 -1.1490 1.00000 294 -1.1447 1.00000 295 -1.1419 1.00000 296 -1.1230 1.00000 297 -1.0913 1.00000 298 -0.9881 1.00000 299 -0.9767 1.00000 300 -0.9556 1.00000 301 -0.9366 1.00000 302 -0.9234 1.00000 303 -0.9209 1.00000 304 -0.8946 1.00000 305 -0.8760 1.00000 306 -0.8566 1.00000 307 -0.8201 1.00000 308 -0.8076 1.00000 309 -0.7887 1.00000 310 -0.7494 1.00000 311 -0.7360 1.00000 312 -0.7355 1.00000 313 -0.7148 1.00000 314 -0.6872 1.00000 315 -0.6700 1.00000 316 -0.6672 1.00000 317 -0.6185 1.00000 318 -0.6148 1.00000 319 -0.6108 1.00000 320 -0.6046 1.00000 321 -0.5577 1.00000 322 -0.5515 1.00000 323 -0.5194 1.00000 324 -0.5102 1.00000 325 -0.4951 1.00000 326 -0.4872 1.00000 327 -0.4836 1.00000 328 -0.4748 1.00000 329 -0.4666 1.00001 330 -0.4380 1.00034 331 -0.4334 1.00054 332 -0.4264 1.00105 333 -0.4250 1.00119 334 -0.4070 1.00505 335 -0.4023 1.00702 336 -0.3583 1.03476 337 -0.3140 0.72222 338 -0.2925 0.37008 339 -0.2817 0.20822 340 -0.2755 0.13179 341 -0.2339 -0.03403 342 -0.2257 -0.02800 343 -0.2225 -0.02506 344 -0.2202 -0.02294 345 -0.2134 -0.01695 346 -0.2067 -0.01178 347 -0.1927 -0.00474 348 -0.1895 -0.00373 349 -0.0641 -0.00000 350 -0.0382 -0.00000 351 -0.0279 -0.00000 352 -0.0049 -0.00000 353 0.0089 -0.00000 354 0.0239 -0.00000 355 0.0377 -0.00000 356 0.0385 -0.00000 357 0.2404 -0.00000 358 0.3561 -0.00000 359 0.3679 -0.00000 360 0.3697 -0.00000 361 0.4702 -0.00000 362 0.5185 -0.00000 363 0.5421 -0.00000 364 0.5518 -0.00000 365 0.6465 -0.00000 366 1.1834 0.00000 367 1.3023 0.00000 368 1.3061 0.00000 369 1.3702 0.00000 370 1.4760 0.00000 371 1.5722 0.00000 372 1.6317 0.00000 373 1.6720 0.00000 374 1.6747 0.00000 375 1.7425 0.00000 376 1.8708 0.00000 377 1.9492 0.00000 378 1.9944 0.00000 379 2.0000 0.00000 380 2.1771 0.00000 381 2.1816 0.00000 382 2.6565 0.00000 383 2.6770 0.00000 384 2.6924 0.00000 385 2.7269 0.00000 386 2.8658 0.00000 387 3.0031 0.00000 388 3.2189 0.00000 389 3.2216 0.00000 390 3.2509 0.00000 391 3.2809 0.00000 392 3.6794 0.00000 393 3.7373 0.00000 394 3.8074 0.00000 395 3.8595 0.00000 396 3.9582 0.00000 397 3.9938 0.00000 398 4.0220 0.00000 399 4.1409 0.00000 400 4.1728 0.00000 401 4.5871 0.00000 402 4.9068 0.00000 403 4.9513 0.00000 404 4.9606 0.00000 405 5.0831 0.00000 406 5.1436 0.00000 407 5.2000 0.00000 408 5.2890 0.00000 409 5.3456 0.00000 410 5.3632 0.00000 411 5.3908 0.00000 412 5.4461 0.00000 413 5.5847 0.00000 414 5.6274 0.00000 415 5.6737 0.00000 416 5.7237 0.00000 417 5.7996 0.00000 418 5.8369 0.00000 419 5.8685 0.00000 420 5.8789 0.00000 421 5.8905 0.00000 422 5.9016 0.00000 423 5.9110 0.00000 424 5.9361 0.00000 425 6.0054 0.00000 426 6.0409 0.00000 427 6.1541 0.00000 428 6.2643 0.00000 429 6.3329 0.00000 430 6.4146 0.00000 431 6.4412 0.00000 432 6.5740 0.00000 433 6.5868 0.00000 434 6.6266 0.00000 435 6.6429 0.00000 436 6.6842 0.00000 437 6.6976 0.00000 438 6.7264 0.00000 439 6.7611 0.00000 440 6.8006 0.00000 441 6.8268 0.00000 442 6.8812 0.00000 443 6.9515 0.00000 444 7.0042 0.00000 445 7.0362 0.00000 446 7.1396 0.00000 447 7.2644 0.00000 448 7.2712 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3728 1.00000 3 -21.6391 1.00000 4 -20.1632 1.00000 5 -10.4336 1.00000 6 -10.0929 1.00000 7 -9.6847 1.00000 8 -9.2182 1.00000 9 -9.2159 1.00000 10 -9.2097 1.00000 11 -7.9108 1.00000 12 -7.8751 1.00000 13 -7.8702 1.00000 14 -7.5909 1.00000 15 -7.5221 1.00000 16 -7.5123 1.00000 17 -7.5057 1.00000 18 -7.0791 1.00000 19 -7.0465 1.00000 20 -7.0436 1.00000 21 -7.0393 1.00000 22 -7.0351 1.00000 23 -7.0284 1.00000 24 -6.8923 1.00000 25 -6.7538 1.00000 26 -6.7518 1.00000 27 -6.7458 1.00000 28 -6.7445 1.00000 29 -6.7397 1.00000 30 -6.7230 1.00000 31 -6.6822 1.00000 32 -6.6765 1.00000 33 -6.6753 1.00000 34 -6.6740 1.00000 35 -6.6681 1.00000 36 -6.6643 1.00000 37 -6.5371 1.00000 38 -6.5330 1.00000 39 -6.5315 1.00000 40 -6.5292 1.00000 41 -6.5238 1.00000 42 -6.5071 1.00000 43 -6.4806 1.00000 44 -6.4779 1.00000 45 -6.4688 1.00000 46 -6.2378 1.00000 47 -6.2363 1.00000 48 -6.2313 1.00000 49 -6.2295 1.00000 50 -6.2243 1.00000 51 -6.2186 1.00000 52 -6.1205 1.00000 53 -6.1050 1.00000 54 -6.0986 1.00000 55 -6.0862 1.00000 56 -6.0715 1.00000 57 -6.0365 1.00000 58 -6.0355 1.00000 59 -6.0335 1.00000 60 -6.0319 1.00000 61 -6.0307 1.00000 62 -6.0055 1.00000 63 -5.8150 1.00000 64 -5.7595 1.00000 65 -5.7505 1.00000 66 -5.7351 1.00000 67 -5.7298 1.00000 68 -5.7282 1.00000 69 -5.7265 1.00000 70 -5.7226 1.00000 71 -5.7208 1.00000 72 -5.7071 1.00000 73 -5.6873 1.00000 74 -5.6837 1.00000 75 -5.6436 1.00000 76 -5.5994 1.00000 77 -5.5974 1.00000 78 -5.5913 1.00000 79 -5.5820 1.00000 80 -5.5791 1.00000 81 -5.5731 1.00000 82 -5.4697 1.00000 83 -5.4665 1.00000 84 -5.4467 1.00000 85 -5.2574 1.00000 86 -5.2445 1.00000 87 -5.2377 1.00000 88 -5.1635 1.00000 89 -5.1204 1.00000 90 -5.1158 1.00000 91 -5.1133 1.00000 92 -5.1118 1.00000 93 -5.1080 1.00000 94 -5.1036 1.00000 95 -5.0987 1.00000 96 -5.0904 1.00000 97 -5.0831 1.00000 98 -5.0642 1.00000 99 -4.9696 1.00000 100 -4.9630 1.00000 101 -4.9608 1.00000 102 -4.8751 1.00000 103 -4.8460 1.00000 104 -4.7771 1.00000 105 -4.7709 1.00000 106 -4.7684 1.00000 107 -4.7588 1.00000 108 -4.7501 1.00000 109 -4.7439 1.00000 110 -4.7017 1.00000 111 -4.6127 1.00000 112 -4.6107 1.00000 113 -4.5913 1.00000 114 -4.4900 1.00000 115 -4.4859 1.00000 116 -4.4678 1.00000 117 -4.3911 1.00000 118 -4.3875 1.00000 119 -4.3857 1.00000 120 -4.3819 1.00000 121 -4.3815 1.00000 122 -4.3768 1.00000 123 -4.3751 1.00000 124 -4.3726 1.00000 125 -4.3662 1.00000 126 -4.3630 1.00000 127 -4.3608 1.00000 128 -4.3427 1.00000 129 -4.2530 1.00000 130 -4.1067 1.00000 131 -4.0850 1.00000 132 -4.0792 1.00000 133 -4.0586 1.00000 134 -4.0568 1.00000 135 -4.0495 1.00000 136 -4.0446 1.00000 137 -4.0388 1.00000 138 -4.0206 1.00000 139 -4.0025 1.00000 140 -3.9881 1.00000 141 -3.9147 1.00000 142 -3.9106 1.00000 143 -3.9020 1.00000 144 -3.8986 1.00000 145 -3.8920 1.00000 146 -3.8896 1.00000 147 -3.8186 1.00000 148 -3.8141 1.00000 149 -3.8106 1.00000 150 -3.8081 1.00000 151 -3.8067 1.00000 152 -3.8037 1.00000 153 -3.7985 1.00000 154 -3.7841 1.00000 155 -3.7731 1.00000 156 -3.7427 1.00000 157 -3.7337 1.00000 158 -3.7287 1.00000 159 -3.7277 1.00000 160 -3.7135 1.00000 161 -3.7077 1.00000 162 -3.6701 1.00000 163 -3.6591 1.00000 164 -3.6467 1.00000 165 -3.5891 1.00000 166 -3.5859 1.00000 167 -3.5480 1.00000 168 -3.5263 1.00000 169 -3.5229 1.00000 170 -3.5189 1.00000 171 -3.5171 1.00000 172 -3.5113 1.00000 173 -3.5075 1.00000 174 -3.5048 1.00000 175 -3.5007 1.00000 176 -3.4933 1.00000 177 -3.4787 1.00000 178 -3.4752 1.00000 179 -3.4619 1.00000 180 -3.4265 1.00000 181 -3.4229 1.00000 182 -3.4206 1.00000 183 -3.3737 1.00000 184 -3.3680 1.00000 185 -3.3561 1.00000 186 -3.3408 1.00000 187 -3.3382 1.00000 188 -3.3241 1.00000 189 -3.2842 1.00000 190 -3.2758 1.00000 191 -3.2116 1.00000 192 -3.2055 1.00000 193 -3.1876 1.00000 194 -3.1823 1.00000 195 -3.1716 1.00000 196 -3.0971 1.00000 197 -3.0828 1.00000 198 -3.0786 1.00000 199 -3.0737 1.00000 200 -3.0666 1.00000 201 -3.0582 1.00000 202 -3.0445 1.00000 203 -3.0079 1.00000 204 -2.9975 1.00000 205 -2.9740 1.00000 206 -2.9242 1.00000 207 -2.9012 1.00000 208 -2.8970 1.00000 209 -2.8063 1.00000 210 -2.7811 1.00000 211 -2.7769 1.00000 212 -2.6040 1.00000 213 -2.5303 1.00000 214 -2.5193 1.00000 215 -2.5079 1.00000 216 -2.4566 1.00000 217 -2.4499 1.00000 218 -2.4480 1.00000 219 -2.4413 1.00000 220 -2.4371 1.00000 221 -2.4321 1.00000 222 -2.4071 1.00000 223 -2.4009 1.00000 224 -2.3911 1.00000 225 -2.3561 1.00000 226 -2.3470 1.00000 227 -2.3314 1.00000 228 -2.3176 1.00000 229 -2.3073 1.00000 230 -2.2978 1.00000 231 -2.2886 1.00000 232 -2.2844 1.00000 233 -2.2774 1.00000 234 -2.2669 1.00000 235 -2.2612 1.00000 236 -2.2490 1.00000 237 -2.2442 1.00000 238 -2.1786 1.00000 239 -2.1676 1.00000 240 -2.1594 1.00000 241 -2.1505 1.00000 242 -2.1491 1.00000 243 -2.1463 1.00000 244 -2.1347 1.00000 245 -2.1239 1.00000 246 -2.0848 1.00000 247 -2.0249 1.00000 248 -2.0219 1.00000 249 -2.0138 1.00000 250 -2.0082 1.00000 251 -2.0055 1.00000 252 -1.9961 1.00000 253 -1.9864 1.00000 254 -1.9595 1.00000 255 -1.9562 1.00000 256 -1.9526 1.00000 257 -1.9368 1.00000 258 -1.9168 1.00000 259 -1.9127 1.00000 260 -1.9069 1.00000 261 -1.8773 1.00000 262 -1.6850 1.00000 263 -1.6693 1.00000 264 -1.6451 1.00000 265 -1.5695 1.00000 266 -1.5637 1.00000 267 -1.5595 1.00000 268 -1.5180 1.00000 269 -1.5101 1.00000 270 -1.5051 1.00000 271 -1.5026 1.00000 272 -1.4990 1.00000 273 -1.4750 1.00000 274 -1.4085 1.00000 275 -1.4044 1.00000 276 -1.3873 1.00000 277 -1.3026 1.00000 278 -1.2938 1.00000 279 -1.2879 1.00000 280 -1.2832 1.00000 281 -1.2791 1.00000 282 -1.2741 1.00000 283 -1.2690 1.00000 284 -1.2635 1.00000 285 -1.2390 1.00000 286 -1.1821 1.00000 287 -1.1596 1.00000 288 -1.1504 1.00000 289 -1.1371 1.00000 290 -1.1340 1.00000 291 -1.1272 1.00000 292 -1.1239 1.00000 293 -1.1147 1.00000 294 -1.1136 1.00000 295 -1.1101 1.00000 296 -1.1063 1.00000 297 -1.0856 1.00000 298 -1.0773 1.00000 299 -1.0757 1.00000 300 -1.0697 1.00000 301 -1.0265 1.00000 302 -1.0174 1.00000 303 -0.9868 1.00000 304 -0.9128 1.00000 305 -0.8436 1.00000 306 -0.8355 1.00000 307 -0.8257 1.00000 308 -0.8167 1.00000 309 -0.8131 1.00000 310 -0.7671 1.00000 311 -0.7229 1.00000 312 -0.7165 1.00000 313 -0.7075 1.00000 314 -0.6483 1.00000 315 -0.6373 1.00000 316 -0.6352 1.00000 317 -0.6312 1.00000 318 -0.6267 1.00000 319 -0.6076 1.00000 320 -0.6044 1.00000 321 -0.5976 1.00000 322 -0.5802 1.00000 323 -0.5437 1.00000 324 -0.5363 1.00000 325 -0.5320 1.00000 326 -0.5284 1.00000 327 -0.5210 1.00000 328 -0.5130 1.00000 329 -0.5020 1.00000 330 -0.4952 1.00000 331 -0.4849 1.00000 332 -0.4802 1.00000 333 -0.4775 1.00000 334 -0.4745 1.00000 335 -0.4718 1.00001 336 -0.4643 1.00002 337 -0.4607 1.00003 338 -0.4577 1.00004 339 -0.4555 1.00005 340 -0.4333 1.00055 341 -0.4255 1.00114 342 -0.4211 1.00168 343 -0.3111 0.67758 344 -0.1962 -0.00608 345 -0.1891 -0.00362 346 -0.1866 -0.00298 347 -0.1798 -0.00172 348 -0.1766 -0.00129 349 -0.1583 -0.00022 350 -0.1344 -0.00001 351 -0.1332 -0.00001 352 -0.0978 -0.00000 353 0.1353 -0.00000 354 0.1381 -0.00000 355 0.1528 -0.00000 356 0.1566 -0.00000 357 0.1577 -0.00000 358 0.1639 -0.00000 359 0.3613 -0.00000 360 0.3707 -0.00000 361 0.3792 -0.00000 362 0.3833 -0.00000 363 0.3872 -0.00000 364 0.3882 -0.00000 365 0.4916 -0.00000 366 0.5096 -0.00000 367 0.5782 -0.00000 368 0.8990 -0.00000 369 0.9168 -0.00000 370 1.0229 -0.00000 371 1.4051 0.00000 372 1.4153 0.00000 373 1.4273 0.00000 374 1.4379 0.00000 375 1.4413 0.00000 376 1.5911 0.00000 377 1.8843 0.00000 378 2.4282 0.00000 379 2.4659 0.00000 380 2.5112 0.00000 381 2.5914 0.00000 382 2.6174 0.00000 383 2.7490 0.00000 384 2.9893 0.00000 385 2.9929 0.00000 386 2.9949 0.00000 387 3.4599 0.00000 388 3.4641 0.00000 389 3.4722 0.00000 390 3.6811 0.00000 391 3.6904 0.00000 392 3.7099 0.00000 393 3.7315 0.00000 394 3.7381 0.00000 395 3.8736 0.00000 396 3.9245 0.00000 397 3.9340 0.00000 398 3.9448 0.00000 399 4.3351 0.00000 400 4.3436 0.00000 401 4.3544 0.00000 402 4.5838 0.00000 403 4.6133 0.00000 404 4.6396 0.00000 405 4.6563 0.00000 406 4.8208 0.00000 407 4.9784 0.00000 408 5.1709 0.00000 409 5.2782 0.00000 410 5.3091 0.00000 411 5.4261 0.00000 412 5.5450 0.00000 413 5.6669 0.00000 414 5.6999 0.00000 415 5.7244 0.00000 416 5.7537 0.00000 417 5.7977 0.00000 418 5.8195 0.00000 419 5.8927 0.00000 420 5.9239 0.00000 421 5.9636 0.00000 422 6.0223 0.00000 423 6.1034 0.00000 424 6.1497 0.00000 425 6.2386 0.00000 426 6.3118 0.00000 427 6.3323 0.00000 428 6.3446 0.00000 429 6.3625 0.00000 430 6.3857 0.00000 431 6.4377 0.00000 432 6.4936 0.00000 433 6.5248 0.00000 434 6.5317 0.00000 435 6.5583 0.00000 436 6.5990 0.00000 437 6.6591 0.00000 438 6.7146 0.00000 439 6.8199 0.00000 440 6.8872 0.00000 441 6.9010 0.00000 442 6.9711 0.00000 443 7.2040 0.00000 444 7.2624 0.00000 445 7.3341 0.00000 446 7.4042 0.00000 447 7.4774 0.00000 448 7.5901 0.00000 Fermi energy: -0.3003108139 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.8826 1.00000 2 -22.3728 1.00000 3 -21.6392 1.00000 4 -20.1632 1.00000 5 -10.4337 1.00000 6 -10.0930 1.00000 7 -9.9227 1.00000 8 -9.6843 1.00000 9 -8.5640 1.00000 10 -8.0922 1.00000 11 -8.0869 1.00000 12 -8.0864 1.00000 13 -8.0838 1.00000 14 -8.0768 1.00000 15 -8.0766 1.00000 16 -7.6190 1.00000 17 -7.4310 1.00000 18 -7.3907 1.00000 19 -7.1725 1.00000 20 -7.1526 1.00000 21 -7.1484 1.00000 22 -7.0735 1.00000 23 -7.0103 1.00000 24 -7.0064 1.00000 25 -7.0054 1.00000 26 -6.9937 1.00000 27 -6.9921 1.00000 28 -6.9906 1.00000 29 -6.9886 1.00000 30 -6.9877 1.00000 31 -6.7924 1.00000 32 -6.5479 1.00000 33 -6.5446 1.00000 34 -6.5353 1.00000 35 -6.2518 1.00000 36 -6.2445 1.00000 37 -6.2433 1.00000 38 -6.2420 1.00000 39 -6.2414 1.00000 40 -6.2400 1.00000 41 -6.2383 1.00000 42 -6.2359 1.00000 43 -6.2353 1.00000 44 -6.2338 1.00000 45 -6.2330 1.00000 46 -6.2309 1.00000 47 -6.2285 1.00000 48 -6.2281 1.00000 49 -6.2240 1.00000 50 -6.1472 1.00000 51 -6.1416 1.00000 52 -6.1389 1.00000 53 -6.1075 1.00000 54 -6.0918 1.00000 55 -6.0823 1.00000 56 -6.0776 1.00000 57 -6.0750 1.00000 58 -6.0737 1.00000 59 -6.0716 1.00000 60 -6.0295 1.00000 61 -5.9147 1.00000 62 -5.8846 1.00000 63 -5.8802 1.00000 64 -5.8793 1.00000 65 -5.8745 1.00000 66 -5.8670 1.00000 67 -5.7887 1.00000 68 -5.7614 1.00000 69 -5.7576 1.00000 70 -5.7551 1.00000 71 -5.7525 1.00000 72 -5.7513 1.00000 73 -5.6991 1.00000 74 -5.4134 1.00000 75 -5.4063 1.00000 76 -5.4036 1.00000 77 -5.4023 1.00000 78 -5.4009 1.00000 79 -5.3985 1.00000 80 -5.3369 1.00000 81 -5.3146 1.00000 82 -5.3098 1.00000 83 -5.2574 1.00000 84 -5.2490 1.00000 85 -5.2459 1.00000 86 -5.2454 1.00000 87 -5.2443 1.00000 88 -5.2244 1.00000 89 -5.2106 1.00000 90 -5.2092 1.00000 91 -5.2063 1.00000 92 -5.2030 1.00000 93 -5.1981 1.00000 94 -5.1951 1.00000 95 -4.9320 1.00000 96 -4.8119 1.00000 97 -4.7996 1.00000 98 -4.7966 1.00000 99 -4.7919 1.00000 100 -4.7874 1.00000 101 -4.7661 1.00000 102 -4.7468 1.00000 103 -4.7459 1.00000 104 -4.7410 1.00000 105 -4.7391 1.00000 106 -4.7359 1.00000 107 -4.7347 1.00000 108 -4.7322 1.00000 109 -4.7283 1.00000 110 -4.7278 1.00000 111 -4.7247 1.00000 112 -4.7185 1.00000 113 -4.6779 1.00000 114 -4.6027 1.00000 115 -4.5981 1.00000 116 -4.5946 1.00000 117 -4.5914 1.00000 118 -4.5901 1.00000 119 -4.5266 1.00000 120 -4.3267 1.00000 121 -4.3171 1.00000 122 -4.3122 1.00000 123 -4.3089 1.00000 124 -4.3025 1.00000 125 -4.3004 1.00000 126 -4.2967 1.00000 127 -4.2941 1.00000 128 -4.2873 1.00000 129 -4.2328 1.00000 130 -4.2125 1.00000 131 -4.2067 1.00000 132 -4.1924 1.00000 133 -4.1602 1.00000 134 -4.1529 1.00000 135 -4.1446 1.00000 136 -4.1424 1.00000 137 -4.1387 1.00000 138 -4.1371 1.00000 139 -4.1065 1.00000 140 -4.0037 1.00000 141 -3.9963 1.00000 142 -3.9913 1.00000 143 -3.9890 1.00000 144 -3.9863 1.00000 145 -3.9810 1.00000 146 -3.9770 1.00000 147 -3.9744 1.00000 148 -3.9598 1.00000 149 -3.8697 1.00000 150 -3.8678 1.00000 151 -3.7696 1.00000 152 -3.7655 1.00000 153 -3.7619 1.00000 154 -3.7596 1.00000 155 -3.7552 1.00000 156 -3.7395 1.00000 157 -3.6855 1.00000 158 -3.6783 1.00000 159 -3.6747 1.00000 160 -3.5312 1.00000 161 -3.5157 1.00000 162 -3.5146 1.00000 163 -3.5124 1.00000 164 -3.5103 1.00000 165 -3.5019 1.00000 166 -3.4387 1.00000 167 -3.4256 1.00000 168 -3.4160 1.00000 169 -3.4141 1.00000 170 -3.4047 1.00000 171 -3.3996 1.00000 172 -3.3947 1.00000 173 -3.3932 1.00000 174 -3.3495 1.00000 175 -3.3460 1.00000 176 -3.3345 1.00000 177 -3.3274 1.00000 178 -3.3233 1.00000 179 -3.3211 1.00000 180 -3.3185 1.00000 181 -3.3177 1.00000 182 -3.3155 1.00000 183 -3.3140 1.00000 184 -3.3124 1.00000 185 -3.3119 1.00000 186 -3.3090 1.00000 187 -3.3055 1.00000 188 -3.3042 1.00000 189 -3.2988 1.00000 190 -3.2979 1.00000 191 -3.2954 1.00000 192 -3.2932 1.00000 193 -3.2785 1.00000 194 -3.1850 1.00000 195 -3.1804 1.00000 196 -3.1736 1.00000 197 -3.1721 1.00000 198 -3.1674 1.00000 199 -3.1661 1.00000 200 -3.1290 1.00000 201 -3.1208 1.00000 202 -3.1181 1.00000 203 -3.1061 1.00000 204 -3.0979 1.00000 205 -3.0915 1.00000 206 -3.0621 1.00000 207 -3.0518 1.00000 208 -3.0221 1.00000 209 -3.0204 1.00000 210 -3.0105 1.00000 211 -2.9942 1.00000 212 -2.9928 1.00000 213 -2.9900 1.00000 214 -2.9749 1.00000 215 -2.9503 1.00000 216 -2.9045 1.00000 217 -2.6178 1.00000 218 -2.6137 1.00000 219 -2.6099 1.00000 220 -2.6093 1.00000 221 -2.6063 1.00000 222 -2.6002 1.00000 223 -2.5974 1.00000 224 -2.5366 1.00000 225 -2.5351 1.00000 226 -2.5320 1.00000 227 -2.5300 1.00000 228 -2.5299 1.00000 229 -2.5263 1.00000 230 -2.4983 1.00000 231 -2.4945 1.00000 232 -2.4897 1.00000 233 -2.4296 1.00000 234 -2.4200 1.00000 235 -2.3956 1.00000 236 -2.3483 1.00000 237 -2.3436 1.00000 238 -2.3369 1.00000 239 -2.3357 1.00000 240 -2.3335 1.00000 241 -2.3220 1.00000 242 -2.2597 1.00000 243 -2.2437 1.00000 244 -2.2393 1.00000 245 -2.2357 1.00000 246 -2.2327 1.00000 247 -2.1414 1.00000 248 -1.9710 1.00000 249 -1.9643 1.00000 250 -1.9608 1.00000 251 -1.9414 1.00000 252 -1.9405 1.00000 253 -1.9387 1.00000 254 -1.9096 1.00000 255 -1.8994 1.00000 256 -1.8846 1.00000 257 -1.8794 1.00000 258 -1.8653 1.00000 259 -1.8555 1.00000 260 -1.8519 1.00000 261 -1.8501 1.00000 262 -1.8476 1.00000 263 -1.8236 1.00000 264 -1.8202 1.00000 265 -1.8193 1.00000 266 -1.8171 1.00000 267 -1.8148 1.00000 268 -1.8101 1.00000 269 -1.6681 1.00000 270 -1.6611 1.00000 271 -1.6597 1.00000 272 -1.6455 1.00000 273 -1.6302 1.00000 274 -1.6282 1.00000 275 -1.5914 1.00000 276 -1.5833 1.00000 277 -1.5761 1.00000 278 -1.5726 1.00000 279 -1.5635 1.00000 280 -1.5447 1.00000 281 -1.5274 1.00000 282 -1.5239 1.00000 283 -1.5182 1.00000 284 -1.5146 1.00000 285 -1.5113 1.00000 286 -1.5068 1.00000 287 -1.5000 1.00000 288 -1.3790 1.00000 289 -1.3784 1.00000 290 -1.3649 1.00000 291 -1.3624 1.00000 292 -1.3583 1.00000 293 -1.3570 1.00000 294 -1.3381 1.00000 295 -1.2651 1.00000 296 -1.2611 1.00000 297 -1.2491 1.00000 298 -1.0712 1.00000 299 -1.0657 1.00000 300 -1.0418 1.00000 301 -0.8719 1.00000 302 -0.8634 1.00000 303 -0.8422 1.00000 304 -0.8370 1.00000 305 -0.8345 1.00000 306 -0.8312 1.00000 307 -0.7857 1.00000 308 -0.7830 1.00000 309 -0.7559 1.00000 310 -0.6467 1.00000 311 -0.6408 1.00000 312 -0.6368 1.00000 313 -0.6311 1.00000 314 -0.6285 1.00000 315 -0.5630 1.00000 316 -0.5327 1.00000 317 -0.5230 1.00000 318 -0.4627 1.00002 319 -0.4392 1.00031 320 -0.4371 1.00038 321 -0.4297 1.00078 322 -0.3324 0.93773 323 -0.3222 0.83438 324 -0.2785 0.16718 325 -0.2754 0.13082 326 -0.2613 0.01532 327 -0.2598 0.00716 328 -0.2585 0.00108 329 -0.2564 -0.00744 330 -0.2559 -0.00927 331 -0.2527 -0.01946 332 -0.2498 -0.02607 333 -0.2495 -0.02678 334 -0.2476 -0.02985 335 -0.2286 -0.03043 336 -0.2114 -0.01530 337 -0.2087 -0.01319 338 -0.2060 -0.01136 339 -0.0580 -0.00000 340 -0.0535 -0.00000 341 -0.0413 -0.00000 342 -0.0343 -0.00000 343 -0.0315 -0.00000 344 -0.0276 -0.00000 345 -0.0245 -0.00000 346 -0.0240 -0.00000 347 -0.0076 -0.00000 348 -0.0061 -0.00000 349 -0.0018 -0.00000 350 0.0017 -0.00000 351 0.0040 -0.00000 352 0.0069 -0.00000 353 0.1396 -0.00000 354 0.2656 -0.00000 355 0.2689 -0.00000 356 0.2762 -0.00000 357 0.2951 -0.00000 358 0.2961 -0.00000 359 0.3033 -0.00000 360 0.4010 -0.00000 361 0.6379 -0.00000 362 0.6422 -0.00000 363 0.6938 -0.00000 364 1.7530 0.00000 365 1.7549 0.00000 366 1.7567 0.00000 367 1.7585 0.00000 368 1.7601 0.00000 369 1.7606 0.00000 370 1.7987 0.00000 371 2.0368 0.00000 372 2.0527 0.00000 373 2.0733 0.00000 374 2.0843 0.00000 375 2.0887 0.00000 376 2.0936 0.00000 377 2.1027 0.00000 378 2.1140 0.00000 379 2.2492 0.00000 380 2.2764 0.00000 381 2.2811 0.00000 382 2.2914 0.00000 383 2.2976 0.00000 384 2.3047 0.00000 385 2.3404 0.00000 386 2.4270 0.00000 387 2.4344 0.00000 388 2.4679 0.00000 389 2.7689 0.00000 390 2.7752 0.00000 391 2.7816 0.00000 392 3.3777 0.00000 393 3.4011 0.00000 394 3.4053 0.00000 395 3.4129 0.00000 396 3.4282 0.00000 397 3.5124 0.00000 398 4.1038 0.00000 399 4.2017 0.00000 400 4.2835 0.00000 401 4.3818 0.00000 402 4.4057 0.00000 403 4.4730 0.00000 404 4.6852 0.00000 405 5.0791 0.00000 406 5.1837 0.00000 407 5.2259 0.00000 408 5.2407 0.00000 409 5.2568 0.00000 410 5.2824 0.00000 411 5.2917 0.00000 412 5.3504 0.00000 413 5.4544 0.00000 414 5.5932 0.00000 415 5.6466 0.00000 416 5.7103 0.00000 417 5.7644 0.00000 418 5.7922 0.00000 419 5.8186 0.00000 420 5.8964 0.00000 421 5.9453 0.00000 422 6.0179 0.00000 423 6.1001 0.00000 424 6.2165 0.00000 425 6.2731 0.00000 426 6.3093 0.00000 427 6.3343 0.00000 428 6.3744 0.00000 429 6.3955 0.00000 430 6.5092 0.00000 431 6.7244 0.00000 432 6.8215 0.00000 433 6.8294 0.00000 434 6.8777 0.00000 435 6.9659 0.00000 436 7.0301 0.00000 437 7.0738 0.00000 438 7.1735 0.00000 439 7.2815 0.00000 440 7.3451 0.00000 441 7.3742 0.00000 442 7.4203 0.00000 443 7.4478 0.00000 444 7.4583 0.00000 445 7.4681 0.00000 446 7.5093 0.00000 447 7.5315 0.00000 448 8.8755 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3727 1.00000 3 -21.6390 1.00000 4 -20.1631 1.00000 5 -10.4335 1.00000 6 -10.0928 1.00000 7 -9.6897 1.00000 8 -9.6738 1.00000 9 -8.9996 1.00000 10 -8.3923 1.00000 11 -8.3883 1.00000 12 -8.3243 1.00000 13 -7.7102 1.00000 14 -7.5912 1.00000 15 -7.4992 1.00000 16 -7.4958 1.00000 17 -7.3691 1.00000 18 -7.1941 1.00000 19 -7.1810 1.00000 20 -7.1652 1.00000 21 -7.1572 1.00000 22 -7.1514 1.00000 23 -6.9969 1.00000 24 -6.9817 1.00000 25 -6.9270 1.00000 26 -6.8756 1.00000 27 -6.8231 1.00000 28 -6.8189 1.00000 29 -6.7761 1.00000 30 -6.7585 1.00000 31 -6.7489 1.00000 32 -6.6536 1.00000 33 -6.6399 1.00000 34 -6.6114 1.00000 35 -6.5420 1.00000 36 -6.5360 1.00000 37 -6.5228 1.00000 38 -6.4329 1.00000 39 -6.4214 1.00000 40 -6.4168 1.00000 41 -6.3976 1.00000 42 -6.3923 1.00000 43 -6.2904 1.00000 44 -6.2849 1.00000 45 -6.2690 1.00000 46 -6.2307 1.00000 47 -6.1783 1.00000 48 -6.1759 1.00000 49 -6.1202 1.00000 50 -6.1134 1.00000 51 -6.0964 1.00000 52 -6.0830 1.00000 53 -6.0748 1.00000 54 -6.0664 1.00000 55 -6.0597 1.00000 56 -6.0548 1.00000 57 -6.0324 1.00000 58 -6.0265 1.00000 59 -6.0194 1.00000 60 -6.0133 1.00000 61 -6.0088 1.00000 62 -6.0051 1.00000 63 -6.0036 1.00000 64 -5.9973 1.00000 65 -5.9271 1.00000 66 -5.9224 1.00000 67 -5.8621 1.00000 68 -5.8475 1.00000 69 -5.8130 1.00000 70 -5.7830 1.00000 71 -5.7515 1.00000 72 -5.7201 1.00000 73 -5.6745 1.00000 74 -5.6652 1.00000 75 -5.6645 1.00000 76 -5.6162 1.00000 77 -5.5932 1.00000 78 -5.5869 1.00000 79 -5.4697 1.00000 80 -5.4665 1.00000 81 -5.3599 1.00000 82 -5.3527 1.00000 83 -5.2999 1.00000 84 -5.2926 1.00000 85 -5.2654 1.00000 86 -5.2438 1.00000 87 -5.2307 1.00000 88 -5.1447 1.00000 89 -5.1396 1.00000 90 -5.1255 1.00000 91 -5.1200 1.00000 92 -5.0882 1.00000 93 -5.0677 1.00000 94 -5.0602 1.00000 95 -5.0495 1.00000 96 -5.0122 1.00000 97 -4.9620 1.00000 98 -4.9495 1.00000 99 -4.9202 1.00000 100 -4.8894 1.00000 101 -4.8635 1.00000 102 -4.8483 1.00000 103 -4.8372 1.00000 104 -4.8135 1.00000 105 -4.8044 1.00000 106 -4.7844 1.00000 107 -4.7724 1.00000 108 -4.7400 1.00000 109 -4.6894 1.00000 110 -4.6795 1.00000 111 -4.6568 1.00000 112 -4.6351 1.00000 113 -4.6211 1.00000 114 -4.6086 1.00000 115 -4.5688 1.00000 116 -4.5573 1.00000 117 -4.5231 1.00000 118 -4.4316 1.00000 119 -4.4285 1.00000 120 -4.4083 1.00000 121 -4.3908 1.00000 122 -4.3827 1.00000 123 -4.3145 1.00000 124 -4.3089 1.00000 125 -4.2731 1.00000 126 -4.2252 1.00000 127 -4.2236 1.00000 128 -4.2189 1.00000 129 -4.2132 1.00000 130 -4.1917 1.00000 131 -4.1702 1.00000 132 -4.1209 1.00000 133 -4.1159 1.00000 134 -4.1152 1.00000 135 -4.1065 1.00000 136 -4.0961 1.00000 137 -4.0631 1.00000 138 -4.0541 1.00000 139 -4.0414 1.00000 140 -4.0218 1.00000 141 -4.0176 1.00000 142 -3.9903 1.00000 143 -3.9878 1.00000 144 -3.9566 1.00000 145 -3.9315 1.00000 146 -3.9091 1.00000 147 -3.8336 1.00000 148 -3.8230 1.00000 149 -3.8148 1.00000 150 -3.8099 1.00000 151 -3.7999 1.00000 152 -3.7977 1.00000 153 -3.7744 1.00000 154 -3.7363 1.00000 155 -3.7297 1.00000 156 -3.7049 1.00000 157 -3.6835 1.00000 158 -3.6778 1.00000 159 -3.6632 1.00000 160 -3.6557 1.00000 161 -3.6193 1.00000 162 -3.6139 1.00000 163 -3.6089 1.00000 164 -3.5988 1.00000 165 -3.5944 1.00000 166 -3.5837 1.00000 167 -3.5570 1.00000 168 -3.5484 1.00000 169 -3.5461 1.00000 170 -3.4984 1.00000 171 -3.4922 1.00000 172 -3.4754 1.00000 173 -3.4637 1.00000 174 -3.4585 1.00000 175 -3.4477 1.00000 176 -3.4286 1.00000 177 -3.4226 1.00000 178 -3.4135 1.00000 179 -3.4057 1.00000 180 -3.3997 1.00000 181 -3.3490 1.00000 182 -3.3369 1.00000 183 -3.3155 1.00000 184 -3.3042 1.00000 185 -3.2938 1.00000 186 -3.2857 1.00000 187 -3.2763 1.00000 188 -3.2692 1.00000 189 -3.2567 1.00000 190 -3.2523 1.00000 191 -3.2472 1.00000 192 -3.2401 1.00000 193 -3.2221 1.00000 194 -3.2205 1.00000 195 -3.2059 1.00000 196 -3.1925 1.00000 197 -3.1634 1.00000 198 -3.1446 1.00000 199 -3.0782 1.00000 200 -3.0620 1.00000 201 -3.0427 1.00000 202 -3.0233 1.00000 203 -2.9655 1.00000 204 -2.9577 1.00000 205 -2.9455 1.00000 206 -2.9395 1.00000 207 -2.9303 1.00000 208 -2.9155 1.00000 209 -2.8439 1.00000 210 -2.8254 1.00000 211 -2.8230 1.00000 212 -2.8173 1.00000 213 -2.8103 1.00000 214 -2.6742 1.00000 215 -2.6668 1.00000 216 -2.6589 1.00000 217 -2.6528 1.00000 218 -2.6317 1.00000 219 -2.6179 1.00000 220 -2.5983 1.00000 221 -2.5013 1.00000 222 -2.4921 1.00000 223 -2.4876 1.00000 224 -2.4826 1.00000 225 -2.4764 1.00000 226 -2.4732 1.00000 227 -2.4690 1.00000 228 -2.4627 1.00000 229 -2.4594 1.00000 230 -2.4558 1.00000 231 -2.4477 1.00000 232 -2.4185 1.00000 233 -2.3941 1.00000 234 -2.3862 1.00000 235 -2.3738 1.00000 236 -2.3680 1.00000 237 -2.2887 1.00000 238 -2.2825 1.00000 239 -2.2728 1.00000 240 -2.2638 1.00000 241 -2.2306 1.00000 242 -2.2101 1.00000 243 -2.2053 1.00000 244 -2.1485 1.00000 245 -2.0990 1.00000 246 -2.0749 1.00000 247 -2.0720 1.00000 248 -2.0382 1.00000 249 -2.0250 1.00000 250 -2.0062 1.00000 251 -1.9997 1.00000 252 -1.9271 1.00000 253 -1.9132 1.00000 254 -1.8990 1.00000 255 -1.8862 1.00000 256 -1.8660 1.00000 257 -1.8237 1.00000 258 -1.8154 1.00000 259 -1.7269 1.00000 260 -1.7041 1.00000 261 -1.6980 1.00000 262 -1.6893 1.00000 263 -1.6823 1.00000 264 -1.6689 1.00000 265 -1.6629 1.00000 266 -1.6256 1.00000 267 -1.6225 1.00000 268 -1.5321 1.00000 269 -1.5222 1.00000 270 -1.5041 1.00000 271 -1.5028 1.00000 272 -1.4967 1.00000 273 -1.4818 1.00000 274 -1.4450 1.00000 275 -1.4398 1.00000 276 -1.4180 1.00000 277 -1.4132 1.00000 278 -1.4084 1.00000 279 -1.4033 1.00000 280 -1.3992 1.00000 281 -1.3791 1.00000 282 -1.3653 1.00000 283 -1.3579 1.00000 284 -1.3359 1.00000 285 -1.3118 1.00000 286 -1.3022 1.00000 287 -1.2866 1.00000 288 -1.2521 1.00000 289 -1.2356 1.00000 290 -1.2118 1.00000 291 -1.2077 1.00000 292 -1.1587 1.00000 293 -1.1490 1.00000 294 -1.1465 1.00000 295 -1.1438 1.00000 296 -1.1228 1.00000 297 -1.0909 1.00000 298 -0.9887 1.00000 299 -0.9755 1.00000 300 -0.9541 1.00000 301 -0.9367 1.00000 302 -0.9248 1.00000 303 -0.9195 1.00000 304 -0.9002 1.00000 305 -0.8753 1.00000 306 -0.8559 1.00000 307 -0.8162 1.00000 308 -0.8084 1.00000 309 -0.7897 1.00000 310 -0.7485 1.00000 311 -0.7377 1.00000 312 -0.7357 1.00000 313 -0.7145 1.00000 314 -0.6859 1.00000 315 -0.6688 1.00000 316 -0.6662 1.00000 317 -0.6214 1.00000 318 -0.6160 1.00000 319 -0.6077 1.00000 320 -0.6014 1.00000 321 -0.5569 1.00000 322 -0.5517 1.00000 323 -0.5190 1.00000 324 -0.5081 1.00000 325 -0.4907 1.00000 326 -0.4858 1.00000 327 -0.4807 1.00000 328 -0.4760 1.00000 329 -0.4681 1.00001 330 -0.4403 1.00027 331 -0.4362 1.00042 332 -0.4268 1.00101 333 -0.4248 1.00121 334 -0.4090 1.00438 335 -0.4056 1.00558 336 -0.3573 1.03422 337 -0.3206 0.81381 338 -0.2970 0.44444 339 -0.2886 0.30784 340 -0.2754 0.13070 341 -0.2366 -0.03509 342 -0.2314 -0.03251 343 -0.2246 -0.02703 344 -0.2242 -0.02661 345 -0.2152 -0.01843 346 -0.2113 -0.01522 347 -0.1919 -0.00446 348 -0.1909 -0.00414 349 -0.0681 -0.00000 350 -0.0381 -0.00000 351 -0.0341 -0.00000 352 0.0050 -0.00000 353 0.0142 -0.00000 354 0.0304 -0.00000 355 0.0384 -0.00000 356 0.0441 -0.00000 357 0.2389 -0.00000 358 0.3503 -0.00000 359 0.3676 -0.00000 360 0.3698 -0.00000 361 0.4762 -0.00000 362 0.5233 -0.00000 363 0.5424 -0.00000 364 0.5505 -0.00000 365 0.6467 -0.00000 366 1.1844 0.00000 367 1.2979 0.00000 368 1.3059 0.00000 369 1.3733 0.00000 370 1.4860 0.00000 371 1.5787 0.00000 372 1.6276 0.00000 373 1.6730 0.00000 374 1.6751 0.00000 375 1.7528 0.00000 376 1.8371 0.00000 377 1.9620 0.00000 378 1.9951 0.00000 379 2.0078 0.00000 380 2.1754 0.00000 381 2.1885 0.00000 382 2.6557 0.00000 383 2.6775 0.00000 384 2.6955 0.00000 385 2.7264 0.00000 386 2.8757 0.00000 387 3.0039 0.00000 388 3.2177 0.00000 389 3.2195 0.00000 390 3.2555 0.00000 391 3.2799 0.00000 392 3.6846 0.00000 393 3.7236 0.00000 394 3.8075 0.00000 395 3.8768 0.00000 396 3.9500 0.00000 397 3.9962 0.00000 398 4.0240 0.00000 399 4.1430 0.00000 400 4.1629 0.00000 401 4.5985 0.00000 402 4.9086 0.00000 403 4.9509 0.00000 404 4.9614 0.00000 405 5.0775 0.00000 406 5.1325 0.00000 407 5.1760 0.00000 408 5.2747 0.00000 409 5.3217 0.00000 410 5.3549 0.00000 411 5.3734 0.00000 412 5.4442 0.00000 413 5.6183 0.00000 414 5.6562 0.00000 415 5.6660 0.00000 416 5.7180 0.00000 417 5.8286 0.00000 418 5.8373 0.00000 419 5.8686 0.00000 420 5.8861 0.00000 421 5.8905 0.00000 422 5.9007 0.00000 423 5.9377 0.00000 424 5.9692 0.00000 425 6.0193 0.00000 426 6.0915 0.00000 427 6.1656 0.00000 428 6.2319 0.00000 429 6.3962 0.00000 430 6.4251 0.00000 431 6.4496 0.00000 432 6.5337 0.00000 433 6.6164 0.00000 434 6.6255 0.00000 435 6.6555 0.00000 436 6.6883 0.00000 437 6.6980 0.00000 438 6.7293 0.00000 439 6.7708 0.00000 440 6.8074 0.00000 441 6.8329 0.00000 442 6.9066 0.00000 443 6.9569 0.00000 444 7.1087 0.00000 445 7.1352 0.00000 446 7.2315 0.00000 447 7.3636 0.00000 448 7.4309 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3727 1.00000 3 -21.6390 1.00000 4 -20.1632 1.00000 5 -10.4336 1.00000 6 -10.0928 1.00000 7 -9.6879 1.00000 8 -9.6755 1.00000 9 -8.9999 1.00000 10 -8.3925 1.00000 11 -8.3877 1.00000 12 -8.3243 1.00000 13 -7.7069 1.00000 14 -7.5970 1.00000 15 -7.4980 1.00000 16 -7.4958 1.00000 17 -7.3715 1.00000 18 -7.1941 1.00000 19 -7.1798 1.00000 20 -7.1660 1.00000 21 -7.1574 1.00000 22 -7.1500 1.00000 23 -6.9939 1.00000 24 -6.9811 1.00000 25 -6.9270 1.00000 26 -6.8764 1.00000 27 -6.8232 1.00000 28 -6.8187 1.00000 29 -6.7762 1.00000 30 -6.7581 1.00000 31 -6.7488 1.00000 32 -6.6541 1.00000 33 -6.6410 1.00000 34 -6.6121 1.00000 35 -6.5423 1.00000 36 -6.5362 1.00000 37 -6.5250 1.00000 38 -6.4337 1.00000 39 -6.4215 1.00000 40 -6.4163 1.00000 41 -6.3981 1.00000 42 -6.3914 1.00000 43 -6.2923 1.00000 44 -6.2844 1.00000 45 -6.2692 1.00000 46 -6.2303 1.00000 47 -6.1768 1.00000 48 -6.1733 1.00000 49 -6.1192 1.00000 50 -6.1117 1.00000 51 -6.0965 1.00000 52 -6.0826 1.00000 53 -6.0748 1.00000 54 -6.0667 1.00000 55 -6.0598 1.00000 56 -6.0552 1.00000 57 -6.0350 1.00000 58 -6.0272 1.00000 59 -6.0179 1.00000 60 -6.0130 1.00000 61 -6.0071 1.00000 62 -6.0053 1.00000 63 -6.0025 1.00000 64 -5.9923 1.00000 65 -5.9285 1.00000 66 -5.9218 1.00000 67 -5.8647 1.00000 68 -5.8480 1.00000 69 -5.8156 1.00000 70 -5.7831 1.00000 71 -5.7508 1.00000 72 -5.7197 1.00000 73 -5.6741 1.00000 74 -5.6650 1.00000 75 -5.6623 1.00000 76 -5.6144 1.00000 77 -5.5947 1.00000 78 -5.5880 1.00000 79 -5.4709 1.00000 80 -5.4669 1.00000 81 -5.3582 1.00000 82 -5.3544 1.00000 83 -5.2966 1.00000 84 -5.2922 1.00000 85 -5.2603 1.00000 86 -5.2440 1.00000 87 -5.2383 1.00000 88 -5.1455 1.00000 89 -5.1399 1.00000 90 -5.1266 1.00000 91 -5.1197 1.00000 92 -5.0780 1.00000 93 -5.0687 1.00000 94 -5.0511 1.00000 95 -5.0489 1.00000 96 -5.0342 1.00000 97 -4.9554 1.00000 98 -4.9482 1.00000 99 -4.9127 1.00000 100 -4.8901 1.00000 101 -4.8799 1.00000 102 -4.8507 1.00000 103 -4.8330 1.00000 104 -4.8107 1.00000 105 -4.8069 1.00000 106 -4.7913 1.00000 107 -4.7733 1.00000 108 -4.7200 1.00000 109 -4.6859 1.00000 110 -4.6816 1.00000 111 -4.6572 1.00000 112 -4.6458 1.00000 113 -4.6249 1.00000 114 -4.6063 1.00000 115 -4.5705 1.00000 116 -4.5601 1.00000 117 -4.5244 1.00000 118 -4.4323 1.00000 119 -4.4284 1.00000 120 -4.4171 1.00000 121 -4.3905 1.00000 122 -4.3768 1.00000 123 -4.3158 1.00000 124 -4.3037 1.00000 125 -4.2688 1.00000 126 -4.2274 1.00000 127 -4.2215 1.00000 128 -4.2168 1.00000 129 -4.1995 1.00000 130 -4.1907 1.00000 131 -4.1793 1.00000 132 -4.1213 1.00000 133 -4.1161 1.00000 134 -4.1135 1.00000 135 -4.1107 1.00000 136 -4.0936 1.00000 137 -4.0591 1.00000 138 -4.0545 1.00000 139 -4.0409 1.00000 140 -4.0277 1.00000 141 -4.0121 1.00000 142 -3.9927 1.00000 143 -3.9835 1.00000 144 -3.9470 1.00000 145 -3.9288 1.00000 146 -3.9195 1.00000 147 -3.8316 1.00000 148 -3.8236 1.00000 149 -3.8129 1.00000 150 -3.8096 1.00000 151 -3.8004 1.00000 152 -3.7984 1.00000 153 -3.7723 1.00000 154 -3.7340 1.00000 155 -3.7300 1.00000 156 -3.7061 1.00000 157 -3.6844 1.00000 158 -3.6795 1.00000 159 -3.6637 1.00000 160 -3.6558 1.00000 161 -3.6230 1.00000 162 -3.6156 1.00000 163 -3.6101 1.00000 164 -3.6005 1.00000 165 -3.5946 1.00000 166 -3.5849 1.00000 167 -3.5626 1.00000 168 -3.5550 1.00000 169 -3.5475 1.00000 170 -3.4987 1.00000 171 -3.4932 1.00000 172 -3.4723 1.00000 173 -3.4669 1.00000 174 -3.4588 1.00000 175 -3.4512 1.00000 176 -3.4313 1.00000 177 -3.4288 1.00000 178 -3.4147 1.00000 179 -3.4082 1.00000 180 -3.4011 1.00000 181 -3.3477 1.00000 182 -3.3357 1.00000 183 -3.3162 1.00000 184 -3.3015 1.00000 185 -3.2973 1.00000 186 -3.2856 1.00000 187 -3.2741 1.00000 188 -3.2692 1.00000 189 -3.2531 1.00000 190 -3.2487 1.00000 191 -3.2446 1.00000 192 -3.2339 1.00000 193 -3.2233 1.00000 194 -3.2173 1.00000 195 -3.2073 1.00000 196 -3.1964 1.00000 197 -3.1605 1.00000 198 -3.1442 1.00000 199 -3.0775 1.00000 200 -3.0565 1.00000 201 -3.0411 1.00000 202 -3.0354 1.00000 203 -2.9680 1.00000 204 -2.9561 1.00000 205 -2.9507 1.00000 206 -2.9373 1.00000 207 -2.9321 1.00000 208 -2.9049 1.00000 209 -2.8436 1.00000 210 -2.8241 1.00000 211 -2.8206 1.00000 212 -2.8150 1.00000 213 -2.8087 1.00000 214 -2.6753 1.00000 215 -2.6686 1.00000 216 -2.6584 1.00000 217 -2.6546 1.00000 218 -2.6402 1.00000 219 -2.6162 1.00000 220 -2.5978 1.00000 221 -2.5008 1.00000 222 -2.4937 1.00000 223 -2.4893 1.00000 224 -2.4834 1.00000 225 -2.4758 1.00000 226 -2.4727 1.00000 227 -2.4685 1.00000 228 -2.4663 1.00000 229 -2.4632 1.00000 230 -2.4584 1.00000 231 -2.4397 1.00000 232 -2.4201 1.00000 233 -2.3960 1.00000 234 -2.3836 1.00000 235 -2.3744 1.00000 236 -2.3662 1.00000 237 -2.2836 1.00000 238 -2.2785 1.00000 239 -2.2761 1.00000 240 -2.2729 1.00000 241 -2.2264 1.00000 242 -2.2095 1.00000 243 -2.1962 1.00000 244 -2.1433 1.00000 245 -2.1001 1.00000 246 -2.0790 1.00000 247 -2.0745 1.00000 248 -2.0341 1.00000 249 -2.0251 1.00000 250 -2.0041 1.00000 251 -2.0005 1.00000 252 -1.9252 1.00000 253 -1.9111 1.00000 254 -1.9046 1.00000 255 -1.8888 1.00000 256 -1.8658 1.00000 257 -1.8206 1.00000 258 -1.8156 1.00000 259 -1.7229 1.00000 260 -1.7110 1.00000 261 -1.6991 1.00000 262 -1.6873 1.00000 263 -1.6796 1.00000 264 -1.6672 1.00000 265 -1.6634 1.00000 266 -1.6261 1.00000 267 -1.6231 1.00000 268 -1.5334 1.00000 269 -1.5193 1.00000 270 -1.5056 1.00000 271 -1.5027 1.00000 272 -1.4957 1.00000 273 -1.4846 1.00000 274 -1.4443 1.00000 275 -1.4384 1.00000 276 -1.4215 1.00000 277 -1.4147 1.00000 278 -1.4078 1.00000 279 -1.4014 1.00000 280 -1.3988 1.00000 281 -1.3799 1.00000 282 -1.3649 1.00000 283 -1.3618 1.00000 284 -1.3341 1.00000 285 -1.3123 1.00000 286 -1.3014 1.00000 287 -1.2890 1.00000 288 -1.2543 1.00000 289 -1.2302 1.00000 290 -1.2117 1.00000 291 -1.2079 1.00000 292 -1.1573 1.00000 293 -1.1497 1.00000 294 -1.1450 1.00000 295 -1.1434 1.00000 296 -1.1229 1.00000 297 -1.0928 1.00000 298 -0.9885 1.00000 299 -0.9756 1.00000 300 -0.9499 1.00000 301 -0.9376 1.00000 302 -0.9229 1.00000 303 -0.9208 1.00000 304 -0.9020 1.00000 305 -0.8767 1.00000 306 -0.8546 1.00000 307 -0.8204 1.00000 308 -0.8096 1.00000 309 -0.7890 1.00000 310 -0.7494 1.00000 311 -0.7367 1.00000 312 -0.7358 1.00000 313 -0.7137 1.00000 314 -0.6864 1.00000 315 -0.6699 1.00000 316 -0.6642 1.00000 317 -0.6200 1.00000 318 -0.6165 1.00000 319 -0.6077 1.00000 320 -0.6035 1.00000 321 -0.5576 1.00000 322 -0.5507 1.00000 323 -0.5182 1.00000 324 -0.5118 1.00000 325 -0.4906 1.00000 326 -0.4863 1.00000 327 -0.4801 1.00000 328 -0.4765 1.00000 329 -0.4686 1.00001 330 -0.4386 1.00033 331 -0.4350 1.00047 332 -0.4278 1.00092 333 -0.4251 1.00118 334 -0.4077 1.00482 335 -0.4025 1.00691 336 -0.3561 1.03336 337 -0.3180 0.77924 338 -0.2947 0.40635 339 -0.2869 0.28203 340 -0.2735 0.11072 341 -0.2356 -0.03477 342 -0.2305 -0.03195 343 -0.2239 -0.02642 344 -0.2218 -0.02447 345 -0.2162 -0.01929 346 -0.2104 -0.01449 347 -0.1927 -0.00475 348 -0.1900 -0.00388 349 -0.0673 -0.00000 350 -0.0381 -0.00000 351 -0.0348 -0.00000 352 0.0024 -0.00000 353 0.0121 -0.00000 354 0.0286 -0.00000 355 0.0381 -0.00000 356 0.0432 -0.00000 357 0.2421 -0.00000 358 0.3510 -0.00000 359 0.3671 -0.00000 360 0.3701 -0.00000 361 0.4743 -0.00000 362 0.5240 -0.00000 363 0.5415 -0.00000 364 0.5531 -0.00000 365 0.6479 -0.00000 366 1.1815 0.00000 367 1.2982 0.00000 368 1.3062 0.00000 369 1.3787 0.00000 370 1.4810 0.00000 371 1.5775 0.00000 372 1.6222 0.00000 373 1.6731 0.00000 374 1.6749 0.00000 375 1.7533 0.00000 376 1.8415 0.00000 377 1.9602 0.00000 378 1.9970 0.00000 379 2.0038 0.00000 380 2.1776 0.00000 381 2.1843 0.00000 382 2.6572 0.00000 383 2.6802 0.00000 384 2.6871 0.00000 385 2.7319 0.00000 386 2.8823 0.00000 387 2.9824 0.00000 388 3.2183 0.00000 389 3.2198 0.00000 390 3.2545 0.00000 391 3.2830 0.00000 392 3.6778 0.00000 393 3.7236 0.00000 394 3.8383 0.00000 395 3.8732 0.00000 396 3.9342 0.00000 397 3.9952 0.00000 398 4.0397 0.00000 399 4.1453 0.00000 400 4.1590 0.00000 401 4.5655 0.00000 402 4.9437 0.00000 403 4.9512 0.00000 404 4.9760 0.00000 405 5.0327 0.00000 406 5.1375 0.00000 407 5.1578 0.00000 408 5.2976 0.00000 409 5.3430 0.00000 410 5.3594 0.00000 411 5.3959 0.00000 412 5.4451 0.00000 413 5.6100 0.00000 414 5.6392 0.00000 415 5.6916 0.00000 416 5.7385 0.00000 417 5.8098 0.00000 418 5.8470 0.00000 419 5.8817 0.00000 420 5.8845 0.00000 421 5.8928 0.00000 422 5.9073 0.00000 423 5.9474 0.00000 424 5.9720 0.00000 425 6.0016 0.00000 426 6.0474 0.00000 427 6.1293 0.00000 428 6.2350 0.00000 429 6.3590 0.00000 430 6.4174 0.00000 431 6.4735 0.00000 432 6.5026 0.00000 433 6.5881 0.00000 434 6.6427 0.00000 435 6.6697 0.00000 436 6.6769 0.00000 437 6.7077 0.00000 438 6.7408 0.00000 439 6.7656 0.00000 440 6.7976 0.00000 441 6.8250 0.00000 442 6.8617 0.00000 443 6.9876 0.00000 444 7.0564 0.00000 445 7.0997 0.00000 446 7.1868 0.00000 447 7.2793 0.00000 448 7.3336 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3727 1.00000 3 -21.6390 1.00000 4 -20.1632 1.00000 5 -10.4336 1.00000 6 -10.0929 1.00000 7 -9.6885 1.00000 8 -9.6750 1.00000 9 -9.0004 1.00000 10 -8.3900 1.00000 11 -8.3883 1.00000 12 -8.3248 1.00000 13 -7.7137 1.00000 14 -7.5865 1.00000 15 -7.5000 1.00000 16 -7.4933 1.00000 17 -7.3719 1.00000 18 -7.1948 1.00000 19 -7.1833 1.00000 20 -7.1650 1.00000 21 -7.1624 1.00000 22 -7.1495 1.00000 23 -7.0011 1.00000 24 -6.9782 1.00000 25 -6.9268 1.00000 26 -6.8733 1.00000 27 -6.8218 1.00000 28 -6.8205 1.00000 29 -6.7777 1.00000 30 -6.7565 1.00000 31 -6.7453 1.00000 32 -6.6549 1.00000 33 -6.6429 1.00000 34 -6.6110 1.00000 35 -6.5399 1.00000 36 -6.5362 1.00000 37 -6.5242 1.00000 38 -6.4295 1.00000 39 -6.4210 1.00000 40 -6.4196 1.00000 41 -6.3988 1.00000 42 -6.3963 1.00000 43 -6.2895 1.00000 44 -6.2877 1.00000 45 -6.2688 1.00000 46 -6.2296 1.00000 47 -6.1778 1.00000 48 -6.1740 1.00000 49 -6.1125 1.00000 50 -6.1091 1.00000 51 -6.0968 1.00000 52 -6.0804 1.00000 53 -6.0747 1.00000 54 -6.0658 1.00000 55 -6.0601 1.00000 56 -6.0523 1.00000 57 -6.0338 1.00000 58 -6.0289 1.00000 59 -6.0173 1.00000 60 -6.0133 1.00000 61 -6.0064 1.00000 62 -6.0044 1.00000 63 -6.0026 1.00000 64 -5.9973 1.00000 65 -5.9258 1.00000 66 -5.9233 1.00000 67 -5.8629 1.00000 68 -5.8469 1.00000 69 -5.8170 1.00000 70 -5.7859 1.00000 71 -5.7516 1.00000 72 -5.7167 1.00000 73 -5.6732 1.00000 74 -5.6650 1.00000 75 -5.6623 1.00000 76 -5.6136 1.00000 77 -5.5965 1.00000 78 -5.5894 1.00000 79 -5.4671 1.00000 80 -5.4654 1.00000 81 -5.3582 1.00000 82 -5.3525 1.00000 83 -5.3110 1.00000 84 -5.2961 1.00000 85 -5.2614 1.00000 86 -5.2446 1.00000 87 -5.2307 1.00000 88 -5.1502 1.00000 89 -5.1394 1.00000 90 -5.1286 1.00000 91 -5.1238 1.00000 92 -5.0831 1.00000 93 -5.0715 1.00000 94 -5.0562 1.00000 95 -5.0472 1.00000 96 -5.0121 1.00000 97 -4.9708 1.00000 98 -4.9525 1.00000 99 -4.9167 1.00000 100 -4.8916 1.00000 101 -4.8496 1.00000 102 -4.8414 1.00000 103 -4.8332 1.00000 104 -4.8091 1.00000 105 -4.8052 1.00000 106 -4.7833 1.00000 107 -4.7742 1.00000 108 -4.7417 1.00000 109 -4.6883 1.00000 110 -4.6791 1.00000 111 -4.6586 1.00000 112 -4.6555 1.00000 113 -4.6249 1.00000 114 -4.6054 1.00000 115 -4.5709 1.00000 116 -4.5540 1.00000 117 -4.5168 1.00000 118 -4.4369 1.00000 119 -4.4311 1.00000 120 -4.4260 1.00000 121 -4.3883 1.00000 122 -4.3770 1.00000 123 -4.3144 1.00000 124 -4.3006 1.00000 125 -4.2586 1.00000 126 -4.2282 1.00000 127 -4.2188 1.00000 128 -4.2140 1.00000 129 -4.2012 1.00000 130 -4.1926 1.00000 131 -4.1761 1.00000 132 -4.1172 1.00000 133 -4.1157 1.00000 134 -4.1075 1.00000 135 -4.1049 1.00000 136 -4.0988 1.00000 137 -4.0526 1.00000 138 -4.0499 1.00000 139 -4.0446 1.00000 140 -4.0311 1.00000 141 -4.0176 1.00000 142 -3.9969 1.00000 143 -3.9916 1.00000 144 -3.9570 1.00000 145 -3.9358 1.00000 146 -3.9165 1.00000 147 -3.8314 1.00000 148 -3.8201 1.00000 149 -3.8134 1.00000 150 -3.8082 1.00000 151 -3.7992 1.00000 152 -3.7960 1.00000 153 -3.7726 1.00000 154 -3.7291 1.00000 155 -3.7251 1.00000 156 -3.7062 1.00000 157 -3.6889 1.00000 158 -3.6851 1.00000 159 -3.6627 1.00000 160 -3.6534 1.00000 161 -3.6282 1.00000 162 -3.6181 1.00000 163 -3.6132 1.00000 164 -3.6032 1.00000 165 -3.5965 1.00000 166 -3.5887 1.00000 167 -3.5715 1.00000 168 -3.5597 1.00000 169 -3.5477 1.00000 170 -3.5021 1.00000 171 -3.4965 1.00000 172 -3.4758 1.00000 173 -3.4687 1.00000 174 -3.4579 1.00000 175 -3.4489 1.00000 176 -3.4366 1.00000 177 -3.4315 1.00000 178 -3.4179 1.00000 179 -3.4089 1.00000 180 -3.4005 1.00000 181 -3.3470 1.00000 182 -3.3384 1.00000 183 -3.3179 1.00000 184 -3.2970 1.00000 185 -3.2920 1.00000 186 -3.2851 1.00000 187 -3.2750 1.00000 188 -3.2591 1.00000 189 -3.2541 1.00000 190 -3.2498 1.00000 191 -3.2347 1.00000 192 -3.2258 1.00000 193 -3.2184 1.00000 194 -3.2168 1.00000 195 -3.2052 1.00000 196 -3.1941 1.00000 197 -3.1684 1.00000 198 -3.1437 1.00000 199 -3.0766 1.00000 200 -3.0467 1.00000 201 -3.0422 1.00000 202 -3.0311 1.00000 203 -2.9667 1.00000 204 -2.9595 1.00000 205 -2.9528 1.00000 206 -2.9353 1.00000 207 -2.9274 1.00000 208 -2.9142 1.00000 209 -2.8455 1.00000 210 -2.8277 1.00000 211 -2.8234 1.00000 212 -2.8202 1.00000 213 -2.8072 1.00000 214 -2.6749 1.00000 215 -2.6695 1.00000 216 -2.6579 1.00000 217 -2.6527 1.00000 218 -2.6467 1.00000 219 -2.6083 1.00000 220 -2.5968 1.00000 221 -2.5066 1.00000 222 -2.4951 1.00000 223 -2.4848 1.00000 224 -2.4801 1.00000 225 -2.4746 1.00000 226 -2.4710 1.00000 227 -2.4693 1.00000 228 -2.4670 1.00000 229 -2.4612 1.00000 230 -2.4584 1.00000 231 -2.4365 1.00000 232 -2.4210 1.00000 233 -2.3917 1.00000 234 -2.3822 1.00000 235 -2.3726 1.00000 236 -2.3643 1.00000 237 -2.2875 1.00000 238 -2.2811 1.00000 239 -2.2752 1.00000 240 -2.2719 1.00000 241 -2.2269 1.00000 242 -2.2047 1.00000 243 -2.1976 1.00000 244 -2.1456 1.00000 245 -2.1019 1.00000 246 -2.0791 1.00000 247 -2.0707 1.00000 248 -2.0258 1.00000 249 -2.0238 1.00000 250 -2.0112 1.00000 251 -1.9979 1.00000 252 -1.9298 1.00000 253 -1.9103 1.00000 254 -1.9029 1.00000 255 -1.8815 1.00000 256 -1.8732 1.00000 257 -1.8200 1.00000 258 -1.8126 1.00000 259 -1.7248 1.00000 260 -1.7109 1.00000 261 -1.7041 1.00000 262 -1.6857 1.00000 263 -1.6812 1.00000 264 -1.6660 1.00000 265 -1.6625 1.00000 266 -1.6271 1.00000 267 -1.6233 1.00000 268 -1.5297 1.00000 269 -1.5214 1.00000 270 -1.5112 1.00000 271 -1.5016 1.00000 272 -1.4980 1.00000 273 -1.4899 1.00000 274 -1.4419 1.00000 275 -1.4369 1.00000 276 -1.4209 1.00000 277 -1.4103 1.00000 278 -1.4081 1.00000 279 -1.4015 1.00000 280 -1.3971 1.00000 281 -1.3755 1.00000 282 -1.3666 1.00000 283 -1.3619 1.00000 284 -1.3340 1.00000 285 -1.3124 1.00000 286 -1.3002 1.00000 287 -1.2887 1.00000 288 -1.2546 1.00000 289 -1.2364 1.00000 290 -1.2108 1.00000 291 -1.2087 1.00000 292 -1.1574 1.00000 293 -1.1490 1.00000 294 -1.1447 1.00000 295 -1.1419 1.00000 296 -1.1230 1.00000 297 -1.0913 1.00000 298 -0.9881 1.00000 299 -0.9767 1.00000 300 -0.9556 1.00000 301 -0.9366 1.00000 302 -0.9234 1.00000 303 -0.9209 1.00000 304 -0.8946 1.00000 305 -0.8760 1.00000 306 -0.8566 1.00000 307 -0.8201 1.00000 308 -0.8076 1.00000 309 -0.7887 1.00000 310 -0.7494 1.00000 311 -0.7360 1.00000 312 -0.7355 1.00000 313 -0.7148 1.00000 314 -0.6872 1.00000 315 -0.6700 1.00000 316 -0.6672 1.00000 317 -0.6185 1.00000 318 -0.6148 1.00000 319 -0.6108 1.00000 320 -0.6046 1.00000 321 -0.5577 1.00000 322 -0.5515 1.00000 323 -0.5194 1.00000 324 -0.5102 1.00000 325 -0.4951 1.00000 326 -0.4872 1.00000 327 -0.4836 1.00000 328 -0.4748 1.00000 329 -0.4666 1.00001 330 -0.4380 1.00034 331 -0.4334 1.00054 332 -0.4264 1.00105 333 -0.4250 1.00119 334 -0.4070 1.00505 335 -0.4023 1.00702 336 -0.3583 1.03476 337 -0.3140 0.72222 338 -0.2925 0.37007 339 -0.2817 0.20820 340 -0.2755 0.13179 341 -0.2339 -0.03403 342 -0.2257 -0.02799 343 -0.2225 -0.02505 344 -0.2202 -0.02294 345 -0.2134 -0.01695 346 -0.2066 -0.01178 347 -0.1927 -0.00474 348 -0.1895 -0.00373 349 -0.0641 -0.00000 350 -0.0382 -0.00000 351 -0.0279 -0.00000 352 -0.0049 -0.00000 353 0.0089 -0.00000 354 0.0239 -0.00000 355 0.0377 -0.00000 356 0.0385 -0.00000 357 0.2404 -0.00000 358 0.3561 -0.00000 359 0.3679 -0.00000 360 0.3697 -0.00000 361 0.4702 -0.00000 362 0.5185 -0.00000 363 0.5421 -0.00000 364 0.5518 -0.00000 365 0.6465 -0.00000 366 1.1834 0.00000 367 1.3023 0.00000 368 1.3061 0.00000 369 1.3702 0.00000 370 1.4760 0.00000 371 1.5722 0.00000 372 1.6317 0.00000 373 1.6720 0.00000 374 1.6747 0.00000 375 1.7425 0.00000 376 1.8708 0.00000 377 1.9492 0.00000 378 1.9944 0.00000 379 2.0000 0.00000 380 2.1771 0.00000 381 2.1816 0.00000 382 2.6565 0.00000 383 2.6770 0.00000 384 2.6924 0.00000 385 2.7269 0.00000 386 2.8658 0.00000 387 3.0031 0.00000 388 3.2189 0.00000 389 3.2216 0.00000 390 3.2509 0.00000 391 3.2809 0.00000 392 3.6794 0.00000 393 3.7373 0.00000 394 3.8074 0.00000 395 3.8595 0.00000 396 3.9582 0.00000 397 3.9938 0.00000 398 4.0220 0.00000 399 4.1409 0.00000 400 4.1728 0.00000 401 4.5879 0.00000 402 4.9077 0.00000 403 4.9514 0.00000 404 4.9608 0.00000 405 5.0836 0.00000 406 5.1438 0.00000 407 5.2001 0.00000 408 5.2896 0.00000 409 5.3419 0.00000 410 5.3636 0.00000 411 5.3909 0.00000 412 5.4461 0.00000 413 5.5917 0.00000 414 5.6315 0.00000 415 5.6746 0.00000 416 5.7243 0.00000 417 5.8006 0.00000 418 5.8369 0.00000 419 5.8746 0.00000 420 5.8790 0.00000 421 5.8907 0.00000 422 5.9020 0.00000 423 5.9114 0.00000 424 5.9371 0.00000 425 6.0111 0.00000 426 6.0531 0.00000 427 6.1615 0.00000 428 6.2636 0.00000 429 6.3417 0.00000 430 6.4163 0.00000 431 6.4558 0.00000 432 6.5760 0.00000 433 6.5986 0.00000 434 6.6290 0.00000 435 6.6483 0.00000 436 6.6851 0.00000 437 6.6990 0.00000 438 6.7316 0.00000 439 6.7743 0.00000 440 6.8042 0.00000 441 6.8301 0.00000 442 6.9231 0.00000 443 6.9759 0.00000 444 7.0792 0.00000 445 7.1716 0.00000 446 7.2291 0.00000 447 7.3040 0.00000 448 7.4993 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.8825 1.00000 2 -22.3728 1.00000 3 -21.6391 1.00000 4 -20.1632 1.00000 5 -10.4336 1.00000 6 -10.0929 1.00000 7 -9.6847 1.00000 8 -9.2182 1.00000 9 -9.2159 1.00000 10 -9.2097 1.00000 11 -7.9108 1.00000 12 -7.8751 1.00000 13 -7.8702 1.00000 14 -7.5909 1.00000 15 -7.5221 1.00000 16 -7.5123 1.00000 17 -7.5057 1.00000 18 -7.0791 1.00000 19 -7.0465 1.00000 20 -7.0436 1.00000 21 -7.0393 1.00000 22 -7.0351 1.00000 23 -7.0284 1.00000 24 -6.8923 1.00000 25 -6.7538 1.00000 26 -6.7518 1.00000 27 -6.7458 1.00000 28 -6.7445 1.00000 29 -6.7397 1.00000 30 -6.7230 1.00000 31 -6.6822 1.00000 32 -6.6765 1.00000 33 -6.6753 1.00000 34 -6.6740 1.00000 35 -6.6681 1.00000 36 -6.6643 1.00000 37 -6.5371 1.00000 38 -6.5330 1.00000 39 -6.5315 1.00000 40 -6.5292 1.00000 41 -6.5238 1.00000 42 -6.5071 1.00000 43 -6.4806 1.00000 44 -6.4779 1.00000 45 -6.4688 1.00000 46 -6.2378 1.00000 47 -6.2363 1.00000 48 -6.2313 1.00000 49 -6.2295 1.00000 50 -6.2243 1.00000 51 -6.2186 1.00000 52 -6.1205 1.00000 53 -6.1050 1.00000 54 -6.0986 1.00000 55 -6.0862 1.00000 56 -6.0715 1.00000 57 -6.0365 1.00000 58 -6.0355 1.00000 59 -6.0335 1.00000 60 -6.0319 1.00000 61 -6.0307 1.00000 62 -6.0055 1.00000 63 -5.8150 1.00000 64 -5.7595 1.00000 65 -5.7505 1.00000 66 -5.7351 1.00000 67 -5.7298 1.00000 68 -5.7282 1.00000 69 -5.7265 1.00000 70 -5.7226 1.00000 71 -5.7208 1.00000 72 -5.7071 1.00000 73 -5.6873 1.00000 74 -5.6837 1.00000 75 -5.6436 1.00000 76 -5.5994 1.00000 77 -5.5974 1.00000 78 -5.5913 1.00000 79 -5.5820 1.00000 80 -5.5791 1.00000 81 -5.5731 1.00000 82 -5.4697 1.00000 83 -5.4665 1.00000 84 -5.4467 1.00000 85 -5.2574 1.00000 86 -5.2445 1.00000 87 -5.2377 1.00000 88 -5.1635 1.00000 89 -5.1204 1.00000 90 -5.1158 1.00000 91 -5.1133 1.00000 92 -5.1118 1.00000 93 -5.1080 1.00000 94 -5.1036 1.00000 95 -5.0987 1.00000 96 -5.0904 1.00000 97 -5.0831 1.00000 98 -5.0642 1.00000 99 -4.9696 1.00000 100 -4.9630 1.00000 101 -4.9608 1.00000 102 -4.8751 1.00000 103 -4.8460 1.00000 104 -4.7771 1.00000 105 -4.7709 1.00000 106 -4.7684 1.00000 107 -4.7588 1.00000 108 -4.7501 1.00000 109 -4.7439 1.00000 110 -4.7017 1.00000 111 -4.6127 1.00000 112 -4.6107 1.00000 113 -4.5913 1.00000 114 -4.4900 1.00000 115 -4.4859 1.00000 116 -4.4678 1.00000 117 -4.3911 1.00000 118 -4.3875 1.00000 119 -4.3857 1.00000 120 -4.3819 1.00000 121 -4.3815 1.00000 122 -4.3768 1.00000 123 -4.3751 1.00000 124 -4.3726 1.00000 125 -4.3662 1.00000 126 -4.3630 1.00000 127 -4.3608 1.00000 128 -4.3427 1.00000 129 -4.2530 1.00000 130 -4.1067 1.00000 131 -4.0850 1.00000 132 -4.0792 1.00000 133 -4.0586 1.00000 134 -4.0568 1.00000 135 -4.0495 1.00000 136 -4.0446 1.00000 137 -4.0388 1.00000 138 -4.0206 1.00000 139 -4.0025 1.00000 140 -3.9881 1.00000 141 -3.9147 1.00000 142 -3.9106 1.00000 143 -3.9020 1.00000 144 -3.8986 1.00000 145 -3.8920 1.00000 146 -3.8896 1.00000 147 -3.8186 1.00000 148 -3.8141 1.00000 149 -3.8106 1.00000 150 -3.8081 1.00000 151 -3.8067 1.00000 152 -3.8037 1.00000 153 -3.7985 1.00000 154 -3.7841 1.00000 155 -3.7731 1.00000 156 -3.7427 1.00000 157 -3.7337 1.00000 158 -3.7287 1.00000 159 -3.7277 1.00000 160 -3.7135 1.00000 161 -3.7077 1.00000 162 -3.6701 1.00000 163 -3.6591 1.00000 164 -3.6467 1.00000 165 -3.5891 1.00000 166 -3.5859 1.00000 167 -3.5480 1.00000 168 -3.5263 1.00000 169 -3.5229 1.00000 170 -3.5189 1.00000 171 -3.5171 1.00000 172 -3.5113 1.00000 173 -3.5075 1.00000 174 -3.5048 1.00000 175 -3.5007 1.00000 176 -3.4933 1.00000 177 -3.4787 1.00000 178 -3.4752 1.00000 179 -3.4619 1.00000 180 -3.4265 1.00000 181 -3.4229 1.00000 182 -3.4206 1.00000 183 -3.3737 1.00000 184 -3.3680 1.00000 185 -3.3561 1.00000 186 -3.3408 1.00000 187 -3.3382 1.00000 188 -3.3241 1.00000 189 -3.2842 1.00000 190 -3.2758 1.00000 191 -3.2116 1.00000 192 -3.2055 1.00000 193 -3.1876 1.00000 194 -3.1823 1.00000 195 -3.1716 1.00000 196 -3.0971 1.00000 197 -3.0828 1.00000 198 -3.0786 1.00000 199 -3.0737 1.00000 200 -3.0666 1.00000 201 -3.0582 1.00000 202 -3.0445 1.00000 203 -3.0079 1.00000 204 -2.9975 1.00000 205 -2.9740 1.00000 206 -2.9242 1.00000 207 -2.9012 1.00000 208 -2.8970 1.00000 209 -2.8063 1.00000 210 -2.7811 1.00000 211 -2.7769 1.00000 212 -2.6040 1.00000 213 -2.5303 1.00000 214 -2.5193 1.00000 215 -2.5079 1.00000 216 -2.4566 1.00000 217 -2.4499 1.00000 218 -2.4480 1.00000 219 -2.4413 1.00000 220 -2.4371 1.00000 221 -2.4321 1.00000 222 -2.4071 1.00000 223 -2.4009 1.00000 224 -2.3911 1.00000 225 -2.3561 1.00000 226 -2.3470 1.00000 227 -2.3314 1.00000 228 -2.3176 1.00000 229 -2.3073 1.00000 230 -2.2978 1.00000 231 -2.2886 1.00000 232 -2.2844 1.00000 233 -2.2774 1.00000 234 -2.2669 1.00000 235 -2.2612 1.00000 236 -2.2490 1.00000 237 -2.2442 1.00000 238 -2.1786 1.00000 239 -2.1676 1.00000 240 -2.1594 1.00000 241 -2.1505 1.00000 242 -2.1491 1.00000 243 -2.1463 1.00000 244 -2.1347 1.00000 245 -2.1239 1.00000 246 -2.0848 1.00000 247 -2.0249 1.00000 248 -2.0219 1.00000 249 -2.0138 1.00000 250 -2.0082 1.00000 251 -2.0055 1.00000 252 -1.9961 1.00000 253 -1.9864 1.00000 254 -1.9595 1.00000 255 -1.9562 1.00000 256 -1.9526 1.00000 257 -1.9368 1.00000 258 -1.9168 1.00000 259 -1.9127 1.00000 260 -1.9069 1.00000 261 -1.8773 1.00000 262 -1.6850 1.00000 263 -1.6693 1.00000 264 -1.6451 1.00000 265 -1.5695 1.00000 266 -1.5637 1.00000 267 -1.5595 1.00000 268 -1.5180 1.00000 269 -1.5101 1.00000 270 -1.5051 1.00000 271 -1.5026 1.00000 272 -1.4990 1.00000 273 -1.4750 1.00000 274 -1.4085 1.00000 275 -1.4044 1.00000 276 -1.3873 1.00000 277 -1.3026 1.00000 278 -1.2938 1.00000 279 -1.2879 1.00000 280 -1.2832 1.00000 281 -1.2791 1.00000 282 -1.2741 1.00000 283 -1.2690 1.00000 284 -1.2635 1.00000 285 -1.2390 1.00000 286 -1.1821 1.00000 287 -1.1596 1.00000 288 -1.1504 1.00000 289 -1.1371 1.00000 290 -1.1340 1.00000 291 -1.1272 1.00000 292 -1.1239 1.00000 293 -1.1147 1.00000 294 -1.1136 1.00000 295 -1.1101 1.00000 296 -1.1063 1.00000 297 -1.0856 1.00000 298 -1.0773 1.00000 299 -1.0757 1.00000 300 -1.0697 1.00000 301 -1.0265 1.00000 302 -1.0174 1.00000 303 -0.9868 1.00000 304 -0.9128 1.00000 305 -0.8436 1.00000 306 -0.8355 1.00000 307 -0.8257 1.00000 308 -0.8167 1.00000 309 -0.8131 1.00000 310 -0.7671 1.00000 311 -0.7229 1.00000 312 -0.7165 1.00000 313 -0.7075 1.00000 314 -0.6483 1.00000 315 -0.6373 1.00000 316 -0.6352 1.00000 317 -0.6312 1.00000 318 -0.6267 1.00000 319 -0.6076 1.00000 320 -0.6044 1.00000 321 -0.5976 1.00000 322 -0.5802 1.00000 323 -0.5437 1.00000 324 -0.5363 1.00000 325 -0.5320 1.00000 326 -0.5284 1.00000 327 -0.5210 1.00000 328 -0.5130 1.00000 329 -0.5020 1.00000 330 -0.4952 1.00000 331 -0.4849 1.00000 332 -0.4802 1.00000 333 -0.4775 1.00000 334 -0.4745 1.00000 335 -0.4718 1.00001 336 -0.4643 1.00002 337 -0.4607 1.00003 338 -0.4577 1.00004 339 -0.4555 1.00005 340 -0.4333 1.00055 341 -0.4255 1.00114 342 -0.4211 1.00168 343 -0.3111 0.67760 344 -0.1962 -0.00608 345 -0.1891 -0.00362 346 -0.1866 -0.00298 347 -0.1798 -0.00172 348 -0.1766 -0.00129 349 -0.1583 -0.00022 350 -0.1344 -0.00001 351 -0.1332 -0.00001 352 -0.0978 -0.00000 353 0.1353 -0.00000 354 0.1381 -0.00000 355 0.1528 -0.00000 356 0.1566 -0.00000 357 0.1577 -0.00000 358 0.1639 -0.00000 359 0.3613 -0.00000 360 0.3707 -0.00000 361 0.3792 -0.00000 362 0.3833 -0.00000 363 0.3871 -0.00000 364 0.3882 -0.00000 365 0.4916 -0.00000 366 0.5096 -0.00000 367 0.5782 -0.00000 368 0.8990 -0.00000 369 0.9168 -0.00000 370 1.0229 -0.00000 371 1.4051 0.00000 372 1.4153 0.00000 373 1.4273 0.00000 374 1.4379 0.00000 375 1.4413 0.00000 376 1.5911 0.00000 377 1.8844 0.00000 378 2.4282 0.00000 379 2.4659 0.00000 380 2.5112 0.00000 381 2.5914 0.00000 382 2.6174 0.00000 383 2.7490 0.00000 384 2.9893 0.00000 385 2.9929 0.00000 386 2.9949 0.00000 387 3.4599 0.00000 388 3.4641 0.00000 389 3.4722 0.00000 390 3.6811 0.00000 391 3.6904 0.00000 392 3.7099 0.00000 393 3.7315 0.00000 394 3.7381 0.00000 395 3.8736 0.00000 396 3.9245 0.00000 397 3.9340 0.00000 398 3.9448 0.00000 399 4.3351 0.00000 400 4.3436 0.00000 401 4.3544 0.00000 402 4.5839 0.00000 403 4.6135 0.00000 404 4.6396 0.00000 405 4.6564 0.00000 406 4.8214 0.00000 407 4.9797 0.00000 408 5.1716 0.00000 409 5.2788 0.00000 410 5.3098 0.00000 411 5.4261 0.00000 412 5.5485 0.00000 413 5.6649 0.00000 414 5.6972 0.00000 415 5.7232 0.00000 416 5.7534 0.00000 417 5.7985 0.00000 418 5.8195 0.00000 419 5.8936 0.00000 420 5.9243 0.00000 421 5.9642 0.00000 422 6.0276 0.00000 423 6.1166 0.00000 424 6.1548 0.00000 425 6.2516 0.00000 426 6.3175 0.00000 427 6.3450 0.00000 428 6.3676 0.00000 429 6.3808 0.00000 430 6.3968 0.00000 431 6.4468 0.00000 432 6.5009 0.00000 433 6.5260 0.00000 434 6.5328 0.00000 435 6.5600 0.00000 436 6.5987 0.00000 437 6.6595 0.00000 438 6.7165 0.00000 439 6.8215 0.00000 440 6.8870 0.00000 441 6.9033 0.00000 442 6.9723 0.00000 443 7.4156 0.00000 444 7.5328 0.00000 445 7.6563 0.00000 446 7.9550 0.00000 447 8.0673 0.00000 448 8.7905 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 -6.732 0.000 -0.001 -0.012 0.000 -6.827 0.000 -0.001 0.000 -6.617 -0.000 0.001 -0.012 0.000 -6.716 -0.000 -0.001 -0.000 -6.608 -0.000 0.001 -0.001 -0.000 -6.708 -0.012 0.001 -0.000 -6.619 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.732 0.000 -0.012 0.001 -6.827 0.000 -0.001 -0.012 0.000 -6.907 0.000 -0.001 0.000 -6.716 -0.000 0.001 -0.012 0.000 -6.799 -0.000 -0.001 -0.000 -6.708 -0.000 0.001 -0.001 -0.000 -6.791 -0.012 0.001 -0.000 -6.717 0.000 -0.011 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.827 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 -0.052 -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 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.004 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.732 0.000 -0.001 -0.012 0.000 -6.827 0.000 -0.001 0.000 -6.617 -0.000 0.001 -0.012 0.000 -6.716 -0.000 -0.001 -0.000 -6.608 -0.000 0.001 -0.001 -0.000 -6.708 -0.012 0.001 -0.000 -6.619 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.732 0.000 -0.012 0.001 -6.827 0.000 -0.001 -0.012 0.000 -6.907 0.000 -0.001 0.000 -6.716 -0.000 0.001 -0.012 0.000 -6.799 -0.000 -0.001 -0.000 -6.708 -0.000 0.001 -0.001 -0.000 -6.791 -0.012 0.001 -0.000 -6.717 0.000 -0.011 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.827 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 -0.052 -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 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.004 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.194 0.005 -0.005 -0.243 0.002 -2.154 -0.004 0.004 0.055 -0.002 0.001 -0.001 0.000 0.000 -0.051 -0.000 0.005 4.042 -0.003 0.010 -0.240 -0.004 -2.254 0.002 -0.007 0.061 0.000 0.000 -0.275 0.001 0.000 0.016 -0.005 -0.003 4.406 -0.003 0.005 0.004 0.002 -2.823 0.002 -0.003 0.838 -0.136 -0.000 -0.340 0.001 -0.000 -0.243 0.010 -0.003 4.022 0.007 0.064 -0.007 0.002 -2.241 -0.005 -0.002 -0.000 0.000 0.000 -0.275 0.000 0.002 -0.240 0.005 0.007 3.193 -0.002 0.053 -0.003 -0.005 -2.154 -0.001 0.001 -0.051 -0.001 0.000 0.003 -2.154 -0.004 0.004 0.064 -0.002 2.749 0.003 -0.002 0.072 0.002 -0.000 -0.000 -0.000 -0.000 0.051 -0.000 -0.004 -2.254 0.002 -0.007 0.053 0.003 2.294 -0.002 0.005 0.074 -0.001 0.000 0.261 -0.001 -0.000 -0.018 0.004 0.002 -2.823 0.002 -0.003 -0.002 -0.002 3.018 -0.000 0.002 -0.725 0.094 -0.000 0.393 -0.000 0.000 0.055 -0.007 0.002 -2.241 -0.005 0.072 0.005 -0.000 2.285 0.004 0.002 -0.000 -0.000 0.000 0.261 -0.000 -0.002 0.061 -0.003 -0.005 -2.154 0.002 0.074 0.002 0.004 2.749 0.000 0.000 0.051 0.000 -0.000 -0.003 0.001 0.000 0.838 -0.002 -0.001 -0.000 -0.001 -0.725 0.002 0.000 2.333 -0.475 -0.000 0.195 0.000 0.000 -0.001 0.000 -0.136 -0.000 0.001 -0.000 0.000 0.094 -0.000 0.000 -0.475 0.120 -0.000 -0.070 0.000 0.000 0.000 -0.275 -0.000 0.000 -0.051 -0.000 0.261 -0.000 -0.000 0.051 -0.000 -0.000 0.281 0.000 -0.000 -0.015 0.000 0.001 -0.340 0.000 -0.001 -0.000 -0.001 0.393 0.000 0.000 0.195 -0.070 0.000 0.157 -0.000 0.000 -0.051 0.000 0.001 -0.275 0.000 0.051 -0.000 -0.000 0.261 -0.000 0.000 0.000 -0.000 -0.000 0.281 0.000 -0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 0.000 -0.000 -0.003 0.000 0.000 -0.015 0.000 0.000 0.001 -0.000 -0.000 0.009 -0.000 0.000 0.000 0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 0.000 0.003 0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.018 0.000 -0.000 -0.000 0.000 -0.000 -0.015 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65995 E6 (eV) : -19.8978 E8 (eV) : -17.7621 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385379.41508384633.33968************ -193.21317 323.61758 153.69810 Hartree395541.00399394949.05575************ -74.17726 218.69217 183.52330 E(xc) -2991.02510 -2991.74966 -3010.53626 -0.48998 0.39124 -0.20150 Local ************************798929.61069 240.74704 -535.21165 -346.89429 n-local 310.18470 310.18299 247.97561 -0.47618 0.65306 -0.76787 augment 3336.00419 3337.33208 3449.38461 1.34037 -0.87512 0.61407 Kinetic 9854.84473 9860.90295 10169.30102 26.51765 -7.39640 11.35632 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.63071 -39.56682 -26.56796 -0.00020 -0.01917 -0.03418 ------------------------------------------------------------------------------------- Total -66.40164 -64.67869 5.51764 0.24826 -0.14828 1.29395 in kB -34.39983 -33.50725 2.85845 0.12861 -0.07682 0.67034 external pressure = -21.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.484E+00 -.954E-01 0.287E+04 0.489E+00 0.991E-01 -.286E+04 -.120E-01 0.280E-02 -.111E+01 0.589E-03 -.189E-03 -.220E-02 -.157E+00 -.141E+00 0.287E+04 0.154E+00 0.151E+00 -.287E+04 0.117E-02 -.142E-01 -.110E+01 -.150E-03 0.225E-03 -.225E-02 -.397E+00 -.475E+00 0.287E+04 0.391E+00 0.475E+00 -.287E+04 0.109E-01 0.664E-02 -.111E+01 -.577E-04 0.174E-03 -.209E-02 -.162E+00 -.452E+00 0.287E+04 0.157E+00 0.459E+00 -.287E+04 0.252E-02 -.267E-02 -.116E+01 -.109E-03 0.468E-03 -.180E-02 -.496E+00 -.146E+00 0.287E+04 0.490E+00 0.123E+00 -.286E+04 0.290E-03 0.218E-01 -.112E+01 0.864E-04 -.205E-03 -.172E-02 -.116E+01 -.370E+00 0.287E+04 0.110E+01 0.345E+00 -.287E+04 0.536E-01 0.240E-01 -.115E+01 0.495E-03 0.131E-03 -.165E-02 -.792E+00 -.106E+00 0.287E+04 0.787E+00 0.101E+00 -.287E+04 0.335E-02 0.287E-02 -.116E+01 0.654E-03 -.206E-03 -.185E-02 -.293E-01 -.240E+00 0.287E+04 0.840E-02 0.257E+00 -.286E+04 0.151E-01 -.151E-01 -.113E+01 -.416E-03 0.232E-03 -.161E-02 0.131E+00 0.701E+00 0.287E+04 -.134E+00 -.648E+00 -.287E+04 0.238E-03 -.399E-01 -.116E+01 0.133E-03 -.771E-04 -.184E-02 0.357E+00 0.481E+00 0.287E+04 -.345E+00 -.449E+00 -.286E+04 -.162E-01 -.238E-01 -.114E+01 -.203E-03 -.142E-03 -.182E-02 0.168E+00 0.429E+00 0.287E+04 -.165E+00 -.420E+00 -.287E+04 -.265E-02 -.395E-02 -.117E+01 0.126E-03 -.466E-03 -.212E-02 0.511E+00 -.774E-03 0.287E+04 -.531E+00 0.189E-01 -.287E+04 0.202E-01 -.974E-02 -.114E+01 -.328E-03 0.630E-04 -.163E-02 0.405E+00 0.202E+00 0.287E+04 -.361E+00 -.223E+00 -.287E+04 -.340E-01 0.181E-01 -.115E+01 0.320E-03 -.115E-03 -.177E-02 0.487E+00 0.111E-01 0.287E+04 -.482E+00 -.308E-01 -.287E+04 0.701E-03 0.203E-01 -.113E+01 -.333E-03 0.977E-05 -.167E-02 0.760E+00 0.238E+00 0.287E+04 -.729E+00 -.235E+00 -.287E+04 -.277E-01 -.549E-02 -.114E+01 -.398E-03 0.134E-03 -.185E-02 0.789E+00 0.107E+00 0.287E+04 -.789E+00 -.101E+00 -.287E+04 -.295E-02 -.320E-02 -.106E+01 -.408E-03 -.343E-04 -.161E-02 0.435E+00 -.415E+00 0.105E+04 -.438E+00 0.397E+00 -.105E+04 0.145E-02 0.983E-04 -.318E+00 0.721E-03 -.478E-03 -.546E-02 -.155E+01 -.421E+00 0.105E+04 0.157E+01 0.425E+00 -.105E+04 -.114E-01 -.304E-02 -.300E+00 0.651E-03 -.729E-03 -.521E-02 -.182E+01 -.138E+01 0.105E+04 0.181E+01 0.138E+01 -.105E+04 0.803E-02 -.140E-01 -.277E+00 -.105E-03 -.829E-04 -.553E-02 0.291E+01 -.221E+00 0.105E+04 -.290E+01 0.209E+00 -.105E+04 0.242E-01 -.148E-01 -.215E+00 0.142E-03 -.313E-03 -.479E-02 0.295E-01 0.204E+01 0.105E+04 -.603E-01 -.202E+01 -.105E+04 0.200E-01 -.227E-01 -.311E+00 0.984E-06 0.586E-03 -.527E-02 0.283E+01 0.258E+01 0.105E+04 -.283E+01 -.255E+01 -.105E+04 -.531E-02 -.161E-03 -.229E+00 -.382E-03 0.481E-03 -.464E-02 0.252E+00 -.152E+00 0.105E+04 -.236E+00 0.185E+00 -.105E+04 -.260E-02 -.337E-01 -.306E+00 -.610E-03 0.790E-03 -.523E-02 -.555E+00 0.200E+00 0.105E+04 0.633E+00 -.149E+00 -.105E+04 -.188E-01 -.239E-01 -.315E+00 0.112E-03 0.509E-04 -.506E-02 -.274E+01 -.713E+00 0.106E+04 0.273E+01 0.740E+00 -.106E+04 0.153E-01 -.214E-01 -.320E+00 -.489E-03 -.539E-03 -.459E-02 -.606E+00 -.328E+01 0.106E+04 0.612E+00 0.326E+01 -.106E+04 0.349E-02 0.134E-01 -.334E+00 -.733E-03 -.372E-05 -.476E-02 0.133E+01 -.949E+00 0.106E+04 -.135E+01 0.939E+00 -.106E+04 -.630E-02 -.103E-01 -.231E+00 -.301E-03 -.963E-04 -.428E-02 0.186E+01 -.112E+01 0.105E+04 -.186E+01 0.107E+01 -.105E+04 0.669E-02 0.480E-02 -.317E+00 0.116E-03 -.328E-03 -.477E-02 -.272E+01 0.182E+01 0.106E+04 0.272E+01 -.181E+01 -.106E+04 0.212E-01 -.270E-01 -.345E+00 0.432E-03 -.583E-04 -.474E-02 -.284E+00 0.155E+01 0.105E+04 0.279E+00 -.153E+01 -.105E+04 0.134E-01 -.158E-01 -.316E+00 0.412E-03 -.112E-04 -.496E-02 0.251E+00 0.271E+01 0.106E+04 -.319E+00 -.268E+01 -.106E+04 0.258E-01 -.185E-01 -.322E+00 -.162E-03 0.472E-03 -.440E-02 -.139E+00 -.106E+01 0.105E+04 0.152E+00 0.108E+01 -.105E+04 -.872E-02 -.830E-02 -.319E+00 0.197E-03 0.260E-03 -.505E-02 0.130E+01 0.123E+02 -.759E+03 -.152E+01 -.122E+02 0.759E+03 0.227E+00 -.117E+00 0.132E+00 -.126E-03 0.483E-03 -.528E-02 0.110E+02 -.124E+02 -.772E+03 -.110E+02 0.122E+02 0.772E+03 0.162E-02 0.180E+00 0.199E+00 0.238E-03 -.326E-03 -.513E-02 0.156E+02 0.800E+01 -.786E+03 -.153E+02 -.785E+01 0.786E+03 -.266E+00 -.162E+00 0.714E-01 0.113E-03 0.174E-03 -.519E-02 0.620E+01 -.504E+01 -.779E+03 -.618E+01 0.504E+01 0.779E+03 -.243E-01 -.205E-02 0.444E+00 0.790E-03 -.717E-03 -.482E-02 -.229E+01 0.138E+02 -.775E+03 0.233E+01 -.138E+02 0.774E+03 -.483E-01 -.299E-01 0.532E+00 0.250E-03 0.844E-03 -.489E-02 -.653E+00 -.830E-01 -.788E+03 0.670E+00 0.842E-01 0.787E+03 -.125E-01 0.464E-02 0.468E+00 0.422E-03 0.365E-04 -.458E-02 0.404E+01 0.114E+02 -.777E+03 -.404E+01 -.114E+02 0.777E+03 -.376E-02 -.374E-02 0.441E+00 -.342E-03 0.108E-02 -.497E-02 0.477E+01 -.492E+01 -.781E+03 -.472E+01 0.492E+01 0.780E+03 -.456E-01 0.798E-02 0.529E+00 0.710E-03 -.389E-03 -.488E-02 -.105E+02 -.698E+01 -.778E+03 0.105E+02 0.697E+01 0.778E+03 0.908E-02 -.852E-03 0.457E+00 -.174E-03 -.890E-03 -.472E-02 -.129E+02 0.836E+01 -.756E+03 0.129E+02 -.842E+01 0.755E+03 0.438E-03 0.676E-01 0.542E+00 -.327E-03 -.857E-04 -.507E-02 -.665E+01 -.122E+02 -.750E+03 0.663E+01 0.122E+02 0.750E+03 0.192E-01 -.118E-01 0.418E+00 -.860E-03 -.482E-03 -.511E-02 -.307E+01 0.368E+01 -.777E+03 0.310E+01 -.371E+01 0.777E+03 -.320E-01 0.323E-01 0.533E+00 0.349E-03 -.277E-03 -.510E-02 -.511E+01 -.799E+01 -.783E+03 0.511E+01 0.797E+01 0.783E+03 -.524E-02 0.208E-01 0.458E+00 -.894E-03 0.200E-03 -.484E-02 0.207E+01 0.169E+01 -.782E+03 -.211E+01 -.165E+01 0.782E+03 0.377E-01 -.353E-01 0.524E+00 -.942E-04 0.498E-03 -.520E-02 0.947E+00 -.131E+02 -.773E+03 -.101E+01 0.131E+02 0.773E+03 0.632E-01 -.151E-01 0.547E+00 -.235E-03 -.356E-03 -.503E-02 -.390E+01 0.409E+01 -.791E+03 0.389E+01 -.410E+01 0.790E+03 0.132E-01 0.780E-02 0.382E+00 0.185E-03 0.206E-03 -.497E-02 -.389E+02 0.207E+02 -.243E+04 0.394E+02 -.207E+02 0.243E+04 -.516E+00 0.555E-01 0.868E+00 -.144E-03 -.530E-04 -.253E-02 0.428E+01 0.782E+02 -.256E+04 -.409E+01 -.786E+02 0.256E+04 -.203E+00 0.352E+00 0.975E+00 -.918E-04 0.231E-03 -.201E-02 0.585E+02 0.190E+02 -.244E+04 -.587E+02 -.191E+02 0.244E+04 0.103E+00 0.109E+00 0.202E+01 -.227E-03 0.862E-04 -.234E-02 -.315E+02 0.523E+02 -.260E+04 0.315E+02 -.523E+02 0.260E+04 -.163E-02 0.176E-01 0.692E+00 0.182E-03 0.232E-04 -.194E-02 0.104E+02 -.821E+02 -.253E+04 -.102E+02 0.825E+02 0.253E+04 -.191E+00 -.397E+00 0.813E+00 -.274E-03 0.193E-04 -.233E-02 0.488E+01 -.212E+02 -.263E+04 -.489E+01 0.212E+02 0.263E+04 0.144E-01 0.952E-02 0.928E+00 0.415E-04 -.102E-03 -.184E-02 0.424E+02 -.476E+02 -.259E+04 -.425E+02 0.478E+02 0.259E+04 0.141E+00 -.246E+00 0.735E+00 0.382E-04 -.140E-03 -.196E-02 0.145E+01 0.117E+02 -.263E+04 -.144E+01 -.117E+02 0.263E+04 -.517E-02 0.237E-01 0.944E+00 0.331E-03 -.145E-03 -.137E-02 0.323E+02 0.409E+02 -.260E+04 -.325E+02 -.413E+02 0.260E+04 0.200E+00 0.372E+00 0.120E+01 -.183E-03 0.276E-03 -.196E-02 0.360E+02 0.668E+01 -.260E+04 -.364E+02 -.666E+01 0.260E+04 0.386E+00 -.179E-01 0.106E+01 0.924E-04 -.305E-04 -.203E-02 -.607E+01 0.164E+02 -.263E+04 0.606E+01 -.164E+02 0.263E+04 0.718E-02 -.299E-02 0.975E+00 0.943E-04 0.122E-03 -.191E-02 -.522E+02 0.989E+01 -.258E+04 0.522E+02 -.988E+01 0.258E+04 -.532E-01 -.965E-02 0.829E+00 0.274E-03 -.283E-03 -.190E-02 -.549E+01 0.284E+01 -.263E+04 0.548E+01 -.291E+01 0.263E+04 -.564E-03 0.679E-01 0.986E+00 -.103E-03 0.226E-03 -.133E-02 -.437E+02 -.555E+02 -.257E+04 0.437E+02 0.555E+02 0.257E+04 0.309E-02 0.352E-01 0.562E+00 -.225E-03 -.775E-04 -.173E-02 -.767E+00 -.311E+02 -.262E+04 0.797E+00 0.310E+02 0.262E+04 -.279E-01 0.295E-01 0.957E+00 -.268E-03 0.163E-03 -.179E-02 -.104E+02 -.205E+02 -.262E+04 0.103E+02 0.205E+02 0.262E+04 0.372E-01 -.215E-03 0.981E+00 0.472E-03 -.323E-03 -.131E-02 -.459E+02 0.909E+02 -.272E+03 0.497E+02 -.980E+02 0.271E+03 -.378E+01 0.713E+01 0.141E+01 0.897E-05 -.568E-04 0.896E-04 -.468E+02 -.656E+02 -.248E+03 0.508E+02 0.715E+02 0.243E+03 -.374E+01 -.568E+01 0.445E+01 0.598E-05 0.481E-05 0.538E-04 -.359E+02 0.548E+00 -.315E+03 0.430E+02 -.106E+00 0.317E+03 -.702E+01 -.419E+00 -.194E+01 0.303E-05 -.127E-04 0.936E-04 0.560E+02 -.769E+02 -.326E+03 -.598E+02 0.841E+02 0.328E+03 0.383E+01 -.712E+01 -.168E+01 -.713E-04 0.427E-04 0.110E-03 0.472E+01 0.281E+02 -.168E+04 -.347E+02 -.216E+02 0.171E+04 0.295E+02 -.670E+01 -.244E+02 -.537E-04 -.120E-03 0.409E-03 0.140E+03 0.639E+02 -.186E+04 -.157E+03 -.101E+03 0.186E+04 0.166E+02 0.373E+02 0.567E+01 -.309E-03 -.766E-04 0.609E-03 -.314E+03 0.297E+02 -.144E+04 0.359E+03 -.315E+02 0.143E+04 -.466E+02 0.206E+01 0.741E+01 0.166E-03 -.132E-03 0.125E-02 0.133E+03 -.239E+03 -.142E+04 -.154E+03 0.279E+03 0.144E+04 0.213E+02 -.406E+02 -.187E+02 -.133E-03 0.158E-03 0.139E-02 0.902E+02 0.171E+03 -.145E+04 -.950E+02 -.180E+03 0.146E+04 0.654E+01 0.804E+01 -.200E+01 0.706E-05 -.170E-03 0.126E-02 ----------------------------------------------------------------------------------------------- -.166E+02 0.593E+01 0.307E+02 0.568E-13 -.256E-12 -.186E-10 0.166E+02 -.593E+01 -.305E+02 -.355E-03 -.370E-03 -.213E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08670 6.40137 29.04457 -0.006519 0.006321 -0.130772 9.70108 8.80132 29.04447 -0.001152 -0.003618 -0.133329 8.31548 6.40138 29.04465 0.004610 0.006767 -0.129881 6.92932 8.80163 29.04329 -0.002448 0.003998 -0.157373 12.47247 4.00058 29.04490 -0.005178 -0.001683 -0.118565 11.08615 1.60008 29.04328 -0.012258 -0.001164 -0.154267 9.70105 4.00062 29.04337 -0.001302 -0.002240 -0.154450 2.77145 1.60031 29.04475 -0.006380 0.002607 -0.123024 15.24448 8.80236 29.04358 -0.002518 0.014054 -0.149416 13.85852 6.40168 29.04488 -0.004019 0.008496 -0.119360 12.47288 8.80167 29.04349 0.000617 0.004254 -0.151264 5.54360 6.40162 29.04491 0.000127 0.008561 -0.120635 8.31596 1.60005 29.04333 0.009975 -0.002840 -0.154275 6.92980 4.00069 29.04485 0.004976 0.000527 -0.122098 5.54386 1.60008 29.04485 0.003263 -0.002367 -0.120797 4.15756 4.00079 29.04412 -0.003716 0.001978 -0.133656 12.47259 7.20016 2.26949 -0.000958 -0.017967 0.080781 11.08754 4.80107 2.26923 0.011642 0.001060 0.075308 9.70120 7.20079 2.27134 0.002916 -0.006860 0.114917 2.77361 4.79907 2.27422 0.028264 -0.027169 0.162422 11.08627 9.60127 2.26929 -0.010663 -0.004999 0.077118 4.15684 2.40217 2.27345 -0.012440 0.024305 0.148597 2.77254 0.00001 2.26881 0.012900 0.000629 0.067763 1.38926 2.40197 2.27172 0.058466 0.026745 0.119382 8.31552 4.80131 2.26881 0.004453 0.004577 0.068135 6.92996 7.20103 2.26908 0.007844 -0.002634 0.074590 5.54144 4.79948 2.27252 -0.030100 -0.021108 0.131109 4.15757 7.19819 2.27037 -0.000777 -0.051959 0.095946 9.70195 2.39928 2.26906 0.016441 -0.015168 0.073358 8.31587 0.00043 2.26909 0.008424 0.004248 0.072966 6.92693 2.40124 2.27010 -0.042182 0.014682 0.089966 11.08694 0.00058 2.26857 0.004929 0.007552 0.062718 5.53382 3.19817 4.53635 0.006695 0.000906 0.045411 4.15990 5.58850 4.54248 0.003209 0.004371 0.052594 2.78481 3.20186 4.55075 -0.003739 -0.002692 0.049964 12.47342 5.59670 4.52456 -0.000844 -0.001456 0.055670 6.93551 0.79651 4.51782 0.000014 0.004372 0.048478 11.09153 7.99625 4.52189 0.005360 0.005621 0.043732 4.15901 0.79113 4.52208 0.000415 0.003338 0.055493 13.86397 7.99716 4.51692 0.001748 0.001229 0.047575 9.70266 5.59293 4.52532 -0.000372 -0.008069 0.043703 8.32178 3.18909 4.51156 -0.005595 0.000342 0.048474 6.93390 5.60003 4.51828 -0.000392 -0.004804 0.052574 11.09187 3.19300 4.51772 -0.002351 -0.001652 0.051905 8.31558 7.99602 4.52331 -0.007220 0.004443 0.043941 1.38579 0.79738 4.51704 -0.000917 0.001062 0.047232 5.54193 7.99999 4.51468 -0.001981 -0.000549 0.047465 9.70372 0.79463 4.52808 0.001731 0.002724 0.040064 6.95714 3.98628 6.78179 -0.008270 0.003594 -0.006220 5.55641 1.56550 6.81355 -0.005446 0.011712 0.003200 4.15962 3.98145 6.88154 0.000885 -0.002760 -0.086245 8.32298 1.58491 6.83358 -0.000608 0.002746 -0.005739 5.55896 6.40817 6.81184 -0.006711 -0.015426 0.008211 15.24845 8.79128 6.82651 0.002328 0.004902 -0.013076 13.85137 6.40461 6.81982 0.005827 -0.008967 -0.003286 12.47866 8.78771 6.82368 -0.002753 0.000676 -0.014090 2.76636 1.56665 6.81618 0.006537 0.012387 0.002960 12.45495 3.99071 6.82000 0.011643 -0.001592 -0.004062 11.08904 1.58726 6.82628 -0.005378 -0.002683 -0.007544 9.70834 3.98804 6.82852 -0.004380 0.002631 -0.010316 9.70511 8.78238 6.82490 -0.004341 0.000882 -0.013514 8.32321 6.39077 6.83760 -0.004363 -0.004172 0.003511 6.93291 8.78811 6.82296 0.001066 -0.002061 -0.015312 11.08688 6.39076 6.82742 -0.001582 -0.001080 -0.014010 7.22460 3.38341 9.60635 0.098902 0.010262 -0.080924 7.22344 4.89916 9.23862 0.247554 0.260081 -0.372101 5.17525 4.14060 9.38658 0.015567 0.024632 -0.079895 3.78568 4.90786 9.32203 -0.026617 -0.015055 0.027811 6.75901 4.22924 9.78478 -0.491699 -0.240715 -0.953595 4.21412 4.05192 9.11939 -0.342631 -0.011127 0.009127 8.50135 4.48097 11.73829 -1.387179 0.246091 0.477991 6.44299 5.73155 12.49566 0.102474 0.128921 -0.389934 7.03556 4.51082 11.97713 1.766174 -0.392650 1.420861 ----------------------------------------------------------------------------------- total drift: 0.000334 0.000478 -0.000048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2123754257 eV energy without entropy= -455.2144673433 energy(sigma->0) = -455.21307273 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.795 5 0.376 0.216 7.203 7.795 6 0.376 0.215 7.205 7.797 7 0.376 0.216 7.204 7.795 8 0.376 0.216 7.203 7.795 9 0.376 0.216 7.205 7.797 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.204 7.795 12 0.376 0.216 7.203 7.795 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.377 0.215 7.204 7.796 17 0.367 0.276 7.198 7.840 18 0.366 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.275 7.198 7.838 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.841 24 0.366 0.275 7.202 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.842 29 0.367 0.276 7.196 7.840 30 0.367 0.276 7.197 7.839 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.835 35 0.366 0.274 7.194 7.833 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 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 7.836 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.839 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 7.839 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.354 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.613 0.350 2.112 66 1.149 0.634 0.351 2.134 67 1.142 0.727 0.339 2.208 68 1.167 0.622 0.349 2.138 69 0.147 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.621 0.000 0.776 72 0.155 0.623 0.000 0.778 73 0.526 0.687 0.106 1.319 -------------------------------------------------- tot 29.46 21.51 462.35 513.32 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): 6084.199 User time (sec): 4780.974 System time (sec): 1303.225 Elapsed time (sec): 6096.965 Maximum memory used (kb): 216308. Average memory used (kb): N/A Minor page faults: 229579 Major page faults: 9 Voluntary context switches: 3640