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 2024.10.16 10:27:34 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 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.80 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.80 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.79 29 2.80 18 2.80 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.80 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 2.79 28 2.79 20 2.80 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79 17 2.80 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 2.79 28 2.79 27 2.80 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 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 2.79 21 2.79 22 2.80 16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 22 2.80 20 2.80 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 2.79 1 2.79 11 2.80 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 2.79 1 2.79 7 2.80 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78 35 2.79 8 2.79 5 2.79 6 2.80 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 2.78 14 2.79 3 2.79 7 2.79 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 2.78 12 2.79 3 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.76 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.80 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 2.78 28 2.78 9 2.79 13 2.79 11 2.79 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 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 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.79 58 2.79 57 2.79 51 2.81 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 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 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 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 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 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 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 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 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 2.80 63 2.80 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 2.62 60 2.75 42 2.76 52 2.76 62 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 2.78 57 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 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 47 2.79 55 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 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 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 2.77 51 2.79 46 2.79 50 2.79 35 2.79 39 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 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 2.80 44 2.81 42 2.81 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 43 2.81 45 2.81 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 2.79 47 2.80 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 36 2.80 41 2.80 38 2.81 65 0.476 0.353 0.330- 69 0.98 66 1.57 67 2.21 66 0.397 0.511 0.317- 69 0.99 65 1.57 67 2.21 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.61 65 2.21 66 2.21 51 2.70 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.64 69 0.388 0.440 0.335- 65 0.98 66 0.99 67 1.61 70 0.168 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.468 0.405- 72 0.284 0.597 0.429- 73 0.404 0.467 0.416- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666551480 0.666725600 0.999480040 0.416656850 0.916616690 0.999470830 0.416655030 0.666730110 0.999483220 0.166604110 0.916699990 0.999379370 0.916600520 0.416633080 0.999521760 0.916524230 0.166631280 0.999389480 0.666648130 0.416630010 0.999389910 0.166572630 0.166676910 0.999507640 0.916536000 0.916831390 0.999406950 0.916552540 0.666765220 0.999516680 0.666630120 0.916703020 0.999401060 0.166599550 0.666761370 0.999512250 0.666780490 0.166613300 0.999390140 0.416705640 0.416657540 0.999507810 0.416707470 0.166618470 0.999514080 0.166603850 0.416676220 0.999463210 0.750066130 0.749771980 0.078265150 0.750082380 0.500014550 0.078244330 0.500047260 0.749905470 0.078395940 0.000451060 0.499652150 0.078589380 0.499894150 0.999925500 0.078251330 0.249689400 0.250302770 0.078537870 0.250113290 0.999993050 0.078215070 0.000424700 0.250308800 0.078420730 0.499991460 0.500058160 0.078213470 0.250084780 0.749955190 0.078237450 0.249778990 0.499729810 0.078463070 0.000276630 0.749371750 0.078320720 0.750241750 0.249790970 0.078238230 0.750042370 0.000050230 0.078235060 0.499456570 0.250159130 0.078301720 0.999963230 0.000089840 0.078194860 0.332594450 0.333078740 0.156257120 0.084155990 0.582078350 0.156478890 0.084406330 0.333443680 0.156773100 0.833578660 0.582875480 0.155871950 0.584041310 0.082969100 0.155621550 0.583997070 0.832831980 0.155751420 0.333895410 0.082398550 0.155786910 0.834005180 0.832906080 0.155584990 0.583892690 0.582439760 0.155868220 0.584464910 0.332134660 0.155400680 0.333780800 0.583210360 0.155639350 0.834138920 0.332528290 0.155626300 0.333563060 0.832801370 0.155798850 0.083437790 0.083041900 0.155593060 0.083225620 0.833192240 0.155503440 0.833835840 0.082768420 0.155954530 0.419838500 0.415171540 0.233393810 0.419542770 0.163112920 0.234544520 0.167794390 0.414663240 0.236730270 0.668123210 0.165075020 0.235215600 0.167657900 0.667324700 0.234483820 0.917514150 0.915638610 0.234953740 0.915845040 0.666987770 0.234741800 0.667859790 0.915241230 0.234857090 0.167895710 0.163238770 0.234641000 0.915606050 0.415615060 0.234754670 0.917483110 0.165292220 0.234961000 0.667920850 0.415366440 0.235032430 0.417965130 0.914685130 0.234899530 0.417883880 0.665565990 0.235373540 0.167666090 0.915263780 0.234827020 0.667161730 0.665583170 0.234984840 0.476283090 0.352568580 0.330299910 0.397119070 0.511363830 0.317275170 0.250818900 0.431477780 0.322841090 0.085560780 0.511794930 0.320919240 0.388012460 0.439691400 0.334680430 0.167895470 0.422122970 0.313967460 0.531277080 0.468143470 0.404645760 0.283541790 0.597267300 0.429073160 0.404350420 0.467315110 0.415715290 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66655148 0.66672560 0.99948004 0.41665685 0.91661669 0.99947083 0.41665503 0.66673011 0.99948322 0.16660411 0.91669999 0.99937937 0.91660052 0.41663308 0.99952176 0.91652423 0.16663128 0.99938948 0.66664813 0.41663001 0.99938991 0.16657263 0.16667691 0.99950764 0.91653600 0.91683139 0.99940695 0.91655254 0.66676522 0.99951668 0.66663012 0.91670302 0.99940106 0.16659955 0.66676137 0.99951225 0.66678049 0.16661330 0.99939014 0.41670564 0.41665754 0.99950781 0.41670747 0.16661847 0.99951408 0.16660385 0.41667622 0.99946321 0.75006613 0.74977198 0.07826515 0.75008238 0.50001455 0.07824433 0.50004726 0.74990547 0.07839594 0.00045106 0.49965215 0.07858938 0.49989415 0.99992550 0.07825133 0.24968940 0.25030277 0.07853787 0.25011329 0.99999305 0.07821507 0.00042470 0.25030880 0.07842073 0.49999146 0.50005816 0.07821347 0.25008478 0.74995519 0.07823745 0.24977899 0.49972981 0.07846307 0.00027663 0.74937175 0.07832072 0.75024175 0.24979097 0.07823823 0.75004237 0.00005023 0.07823506 0.49945657 0.25015913 0.07830172 0.99996323 0.00008984 0.07819486 0.33259445 0.33307874 0.15625712 0.08415599 0.58207835 0.15647889 0.08440633 0.33344368 0.15677310 0.83357866 0.58287548 0.15587195 0.58404131 0.08296910 0.15562155 0.58399707 0.83283198 0.15575142 0.33389541 0.08239855 0.15578691 0.83400518 0.83290608 0.15558499 0.58389269 0.58243976 0.15586822 0.58446491 0.33213466 0.15540068 0.33378080 0.58321036 0.15563935 0.83413892 0.33252829 0.15562630 0.33356306 0.83280137 0.15579885 0.08343779 0.08304190 0.15559306 0.08322562 0.83319224 0.15550344 0.83383584 0.08276842 0.15595453 0.41983850 0.41517154 0.23339381 0.41954277 0.16311292 0.23454452 0.16779439 0.41466324 0.23673027 0.66812321 0.16507502 0.23521560 0.16765790 0.66732470 0.23448382 0.91751415 0.91563861 0.23495374 0.91584504 0.66698777 0.23474180 0.66785979 0.91524123 0.23485709 0.16789571 0.16323877 0.23464100 0.91560605 0.41561506 0.23475467 0.91748311 0.16529222 0.23496100 0.66792085 0.41536644 0.23503243 0.41796513 0.91468513 0.23489953 0.41788388 0.66556599 0.23537354 0.16766609 0.91526378 0.23482702 0.66716173 0.66558317 0.23498484 0.47628309 0.35256858 0.33029991 0.39711907 0.51136383 0.31727517 0.25081890 0.43147778 0.32284109 0.08556078 0.51179493 0.32091924 0.38801246 0.43969140 0.33468043 0.16789547 0.42212297 0.31396746 0.53127708 0.46814347 0.40464576 0.28354179 0.59726730 0.42907316 0.40435042 0.46731511 0.41571529 position of ions in cartesian coordinates (Angst): 11.08594963 6.40159055 29.03730392 9.70065162 8.80092911 29.03703635 8.31539768 6.40163385 29.03739631 6.92880367 8.80172892 29.03437921 12.47184295 4.00031795 29.03851599 11.08512465 1.59991641 29.03467293 9.70062878 4.00028848 29.03468543 2.77073921 1.60035453 29.03810577 15.24395195 8.80299056 29.03518048 13.85790601 6.40197096 29.03836840 12.47255883 8.80175801 29.03500936 5.54323087 6.40193400 29.03823970 8.31614111 1.59974377 29.03469211 6.92969400 4.00055281 29.03811070 5.54363521 1.59979341 29.03829286 4.15694402 4.00073216 29.03681497 12.47223166 7.19896345 2.27379123 11.08789400 4.80090823 2.27318636 9.70103744 7.20024515 2.27759099 2.77479757 4.79742863 2.28321089 11.08531346 9.60082174 2.27338972 4.15582230 2.40329132 2.28171440 8.31639251 9.60147032 2.27233628 1.39228292 2.40334922 2.27831120 8.31540272 4.80132695 2.27228980 6.93000405 7.20072254 2.27298648 5.53950190 4.79817429 2.27954128 4.15717180 7.19512062 2.27540567 9.70255901 2.39837725 2.27300914 8.31592320 0.00048229 2.27291704 6.92416968 2.40191216 2.27485367 11.08699036 0.00086260 2.27174913 5.53384675 3.19806786 4.53964592 4.15975127 5.58884684 4.54608887 2.78423291 3.20157185 4.55463638 12.47294433 5.59650052 4.52845580 6.93514266 0.79663089 4.52118108 11.09147955 7.99646711 4.52495411 4.15863726 0.79115273 4.52598518 13.86370524 7.99717859 4.52011892 9.70228555 5.59231694 4.52834743 8.32107589 3.18900324 4.51476427 6.93359182 5.59971588 4.52169821 11.09136874 3.19278270 4.52131908 8.31477304 7.99617321 4.52633207 1.38540505 0.79732988 4.52035337 5.54147365 7.99992616 4.51774970 9.70347717 0.79470405 4.53085495 6.95619014 3.98628492 6.78065266 5.55563705 1.56613474 6.81408356 4.15898456 3.98140446 6.87758487 8.32250034 1.58497392 6.83358005 5.55808748 6.40734283 6.81232008 15.24818448 8.79153804 6.82597239 13.85129573 6.40410779 6.81981502 12.47808870 8.78772258 6.82316447 2.76634891 1.56734310 6.81688654 12.45517402 3.99054340 6.82018892 11.08833265 1.58705937 6.82618331 9.70773476 3.98815626 6.82825852 9.70444888 8.78238316 6.82439746 8.32256858 6.39045651 6.83816859 6.93261617 8.78793909 6.82229087 11.08638241 6.39062147 6.82687592 7.23494929 3.38520028 9.59600841 7.23753924 4.90987876 9.21760832 5.17267956 4.14284989 9.37931171 3.78571342 4.91401798 9.32347734 6.73926263 4.22171327 9.72327307 4.20145786 4.05302934 9.12151138 8.48534578 4.49489687 11.75593453 6.45452089 5.73468411 12.46560937 7.07353062 4.48694334 12.07753105 -------------------------------------------------------------------------------------------------------- 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) : 0.4217326E+04 (-0.2538266E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14401.683521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003506 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64867359 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399954.19088594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82174070 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00116314 eigenvalues EBANDS = 2458.12123334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.32563940 eV energy without entropy = 4217.32447626 energy(sigma->0) = 4217.32525169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323160E+04 (-0.3926638E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14401.683521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003506 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64867359 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399954.19088594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82174070 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00323541 eigenvalues EBANDS = -1865.03467331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.83466580 eV energy without entropy = -105.83143039 energy(sigma->0) = -105.83358733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3212457E+03 (-0.3006137E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14401.683521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003506 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64867359 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399954.19088594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82174070 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01391928 eigenvalues EBANDS = -2186.29748089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.08031870 eV energy without entropy = -427.09423797 energy(sigma->0) = -427.08495845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8487716E+01 (-0.8388365E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14401.683521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003506 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64867359 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399954.19088594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82174070 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01494857 eigenvalues EBANDS = -2194.78622635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.56803486 eV energy without entropy = -435.58298343 energy(sigma->0) = -435.57301771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2860370E+00 (-0.2853818E+00) number of electron 674.0000014 magnetization 69.8811130 augmentation part 188.3693184 magnetization 53.6083551 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14401.683521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10023E+02 rms(broyden)= 0.10023E+02 rms(prec ) = 0.10097E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64867359 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399954.19088594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82174070 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01495632 eigenvalues EBANDS = -2195.07227107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.85407183 eV energy without entropy = -435.86902814 energy(sigma->0) = -435.85905727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.4815807E+02 (-0.1086066E+02) number of electron 674.0000015 magnetization 66.9896750 augmentation part 199.4769644 magnetization 50.9017391 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.796538 electrons x Angstroem Tr[quadrupol] -14387.353998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018562 eV added-field ion interaction 16.794397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71968E+01 rms(broyden)= 0.71962E+01 rms(prec ) = 0.76641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 0.9229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.42801473 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399097.54716491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.93935605 PAW double counting = 52130.69314899 -50422.77276358 entropy T*S EENTRO = 0.02468425 eigenvalues EBANDS = -2935.53307321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.69600681 eV energy without entropy = -387.72069106 energy(sigma->0) = -387.70423489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.3780086E+03 (-0.4086476E+02) number of electron 674.0000013 magnetization 65.3665611 augmentation part 182.3350525 magnetization 47.4996630 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.261493 electrons x Angstroem Tr[quadrupol] -14407.324587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.147002 eV added-field ion interaction -150.700904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14403E+02 rms(broyden)= 0.14402E+02 rms(prec ) = 0.19214E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6260 1.0901 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1201.80427322 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -400003.56913502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76624696 PAW double counting = 56219.30889405 -54545.69204081 entropy T*S EENTRO = -0.00344829 eigenvalues EBANDS = -2197.39119793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -765.70461695 eV energy without entropy = -765.70116866 energy(sigma->0) = -765.70346752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10091 total energy-change (2. order) : 0.2681781E+03 (-0.1144281E+02) number of electron 674.0000015 magnetization 62.5949439 augmentation part 196.2084132 magnetization 49.9413443 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.482074 electrons x Angstroem Tr[quadrupol] -14405.880001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180235 eV added-field ion interaction 74.549496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91007E+01 rms(broyden)= 0.91004E+01 rms(prec ) = 0.10382E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6427 1.4265 0.3423 0.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.02144126 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399703.46696854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.30662460 PAW double counting = 58213.71936926 -56564.88046645 entropy T*S EENTRO = 0.01324726 eigenvalues EBANDS = -2431.31151599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.52647772 eV energy without entropy = -497.53972498 energy(sigma->0) = -497.53089347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.9312235E+02 (-0.6894521E+01) number of electron 674.0000015 magnetization 60.3143657 augmentation part 201.1602017 magnetization 47.8817426 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.053463 electrons x Angstroem Tr[quadrupol] -14384.377744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -1.127222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52780E+01 rms(broyden)= 0.52778E+01 rms(prec ) = 0.67867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.7218 0.5978 0.3949 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52487426 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399077.91579573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62931179 PAW double counting = 60915.13890948 -59295.41897188 entropy T*S EENTRO = -0.00066653 eigenvalues EBANDS = -2863.43357820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.40412593 eV energy without entropy = -404.40345941 energy(sigma->0) = -404.40390376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) : 0.7425650E+01 (-0.4284451E+01) number of electron 674.0000015 magnetization 58.6678470 augmentation part 200.1427474 magnetization 43.7525273 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.162318 electrons x Angstroem Tr[quadrupol] -14405.134351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.136788 eV added-field ion interaction -71.397137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45349E+01 rms(broyden)= 0.45344E+01 rms(prec ) = 0.63736E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6888 1.8808 0.6619 0.3866 0.3866 0.1280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.11825440 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399623.92697940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09549828 PAW double counting = 61384.28992174 -59757.72059312 entropy T*S EENTRO = -0.02213433 eigenvalues EBANDS = -2245.88423405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.97847562 eV energy without entropy = -396.95634129 energy(sigma->0) = -396.97109751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.6259761E+01 (-0.2423270E+01) number of electron 674.0000015 magnetization 56.9258919 augmentation part 199.4673827 magnetization 41.5807099 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.466631 electrons x Angstroem Tr[quadrupol] -14417.159002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006370 eV added-field ion interaction -16.799852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46396E+01 rms(broyden)= 0.46393E+01 rms(prec ) = 0.59488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 2.1694 0.7431 0.4072 0.4072 0.1307 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84595770 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399858.82195596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19759234 PAW double counting = 61870.36165957 -60245.28509117 entropy T*S EENTRO = 0.00051192 eigenvalues EBANDS = -2060.08917975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.71871448 eV energy without entropy = -390.71922639 energy(sigma->0) = -390.71888512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9940 total energy-change (2. order) : 0.1524931E+02 (-0.7665205E+00) number of electron 674.0000015 magnetization 55.9994801 augmentation part 200.4878917 magnetization 40.1854837 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.209827 electrons x Angstroem Tr[quadrupol] -14408.479552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001288 eV added-field ion interaction 8.806377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27966E+01 rms(broyden)= 0.27957E+01 rms(prec ) = 0.34922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 2.0698 0.6491 0.6491 0.3546 0.3546 0.1294 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.45726824 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399661.79427098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92120022 PAW double counting = 62621.17325431 -61005.19625164 entropy T*S EENTRO = -0.00116822 eigenvalues EBANDS = -2257.10122845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.46940566 eV energy without entropy = -375.46823744 energy(sigma->0) = -375.46901625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) :-0.4403754E-01 (-0.3113867E+00) number of electron 674.0000015 magnetization 55.3661387 augmentation part 200.8367427 magnetization 39.3091914 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.370819 electrons x Angstroem Tr[quadrupol] -14404.378976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004023 eV added-field ion interaction 11.137619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23729E+01 rms(broyden)= 0.23728E+01 rms(prec ) = 0.30513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 2.0804 0.5025 0.5025 0.4852 0.4102 0.4102 0.1298 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78577638 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399567.12686186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.92359328 PAW double counting = 62354.34467683 -60736.19414718 entropy T*S EENTRO = -0.00526127 eigenvalues EBANDS = -2355.31301023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.51344320 eV energy without entropy = -375.50818193 energy(sigma->0) = -375.51168944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) : 0.9561491E+00 (-0.1288169E+00) number of electron 674.0000015 magnetization 54.0177778 augmentation part 200.8859055 magnetization 38.0084748 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.371116 electrons x Angstroem Tr[quadrupol] -14402.024738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004029 eV added-field ion interaction 14.468336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15478E+01 rms(broyden)= 0.15477E+01 rms(prec ) = 0.18448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6176 2.1329 0.7431 0.7431 0.6174 0.3795 0.3795 0.1297 0.2330 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.11648692 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399512.52843974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14895836 PAW double counting = 62348.16719211 -60729.94146281 entropy T*S EENTRO = -0.00954996 eigenvalues EBANDS = -2410.58226983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55729410 eV energy without entropy = -374.54774413 energy(sigma->0) = -374.55411078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.3172817E+01 (-0.1292184E+00) number of electron 674.0000015 magnetization 51.9843229 augmentation part 201.0091326 magnetization 35.8999843 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.405893 electrons x Angstroem Tr[quadrupol] -14397.004844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004820 eV added-field ion interaction 14.613124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12361E+01 rms(broyden)= 0.12360E+01 rms(prec ) = 0.13848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6286 2.0917 0.9028 0.9028 0.5534 0.5534 0.3586 0.3586 0.1297 0.2283 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.26048364 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399419.80480761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05923248 PAW double counting = 62448.29122534 -60831.21513159 entropy T*S EENTRO = -0.00432941 eigenvalues EBANDS = -2502.38857504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73011132 eV energy without entropy = -377.72578190 energy(sigma->0) = -377.72866818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.5736298E+01 (-0.1363801E+00) number of electron 674.0000015 magnetization 49.6127227 augmentation part 200.8990940 magnetization 34.3451249 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.511663 electrons x Angstroem Tr[quadrupol] -14395.857872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007659 eV added-field ion interaction 32.160685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14403E+01 rms(broyden)= 0.14403E+01 rms(prec ) = 0.17604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 1.7978 1.1231 1.1231 0.6943 0.6943 0.3541 0.3541 0.3436 0.1297 0.2393 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.80520557 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399397.46953419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03442548 PAW double counting = 62385.65618940 -60767.07722836 entropy T*S EENTRO = -0.02164272 eigenvalues EBANDS = -2546.46561511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46640906 eV energy without entropy = -383.44476634 energy(sigma->0) = -383.45919482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.3663320E+01 (-0.1499119E+00) number of electron 674.0000015 magnetization 47.5577737 augmentation part 200.5518341 magnetization 32.2810263 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.571120 electrons x Angstroem Tr[quadrupol] -14396.089296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009543 eV added-field ion interaction 25.673770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10011E+01 rms(broyden)= 0.10011E+01 rms(prec ) = 0.11805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6583 1.7597 1.7597 0.9356 0.6899 0.6899 0.5732 0.3505 0.3505 0.1297 0.2493 0.2217 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.31640709 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399427.65913700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75498639 PAW double counting = 62231.86709324 -60610.28074489 entropy T*S EENTRO = -0.00415866 eigenvalues EBANDS = -2514.19596647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.12972943 eV energy without entropy = -387.12557077 energy(sigma->0) = -387.12834321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.3303680E+01 (-0.7368414E-01) number of electron 674.0000015 magnetization 44.9276774 augmentation part 200.4129709 magnetization 30.2087309 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.655934 electrons x Angstroem Tr[quadrupol] -14396.023676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012587 eV added-field ion interaction 23.615216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71678E+00 rms(broyden)= 0.71676E+00 rms(prec ) = 0.80255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6687 1.9245 1.9245 0.9416 0.6723 0.6723 0.6574 0.3619 0.3619 0.3908 0.1297 0.2374 0.2306 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.25480844 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399437.42548533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.26853485 PAW double counting = 62231.48647795 -60609.34377459 entropy T*S EENTRO = -0.00695346 eigenvalues EBANDS = -2503.73880813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.43340941 eV energy without entropy = -390.42645595 energy(sigma->0) = -390.43109159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.3799490E+01 (-0.7327246E-01) number of electron 674.0000015 magnetization 41.5844664 augmentation part 200.4255759 magnetization 27.6715629 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.747382 electrons x Angstroem Tr[quadrupol] -14395.172499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016342 eV added-field ion interaction 24.677653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66306E+00 rms(broyden)= 0.66305E+00 rms(prec ) = 0.74824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 2.1097 2.1097 0.9003 0.9003 0.7161 0.7161 0.6254 0.3595 0.3595 0.1297 0.3193 0.2416 0.2258 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.31349117 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399419.67926589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.57958636 PAW double counting = 62278.83989657 -60657.26834124 entropy T*S EENTRO = -0.01280083 eigenvalues EBANDS = -2523.07725596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.23289895 eV energy without entropy = -394.22009812 energy(sigma->0) = -394.22863201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.3386803E+01 (-0.1003341E+00) number of electron 674.0000015 magnetization 38.1927758 augmentation part 200.4790996 magnetization 25.5017363 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.796826 electrons x Angstroem Tr[quadrupol] -14395.105248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018575 eV added-field ion interaction 40.574845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71793E+00 rms(broyden)= 0.71792E+00 rms(prec ) = 0.82912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.2508 2.2508 1.0796 1.0796 0.7136 0.7136 0.5366 0.4509 0.3561 0.3561 0.1297 0.3122 0.2367 0.2240 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.20844917 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399400.58406801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.36459343 PAW double counting = 62285.80402264 -60664.66140391 entropy T*S EENTRO = -0.01539768 eigenvalues EBANDS = -2558.80768828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61970177 eV energy without entropy = -397.60430409 energy(sigma->0) = -397.61456921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.2843295E+01 (-0.1039825E+00) number of electron 674.0000015 magnetization 35.3017464 augmentation part 200.4267263 magnetization 23.9558917 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.803202 electrons x Angstroem Tr[quadrupol] -14395.460638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018874 eV added-field ion interaction 43.295979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67611E+00 rms(broyden)= 0.67610E+00 rms(prec ) = 0.76464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 2.6145 2.3094 1.2395 1.2395 0.6887 0.6887 0.5850 0.5850 0.3565 0.3565 0.1297 0.3456 0.1888 0.2244 0.2374 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.92928456 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399402.27473977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.46081649 PAW double counting = 62251.11859515 -60629.88264404 entropy T*S EENTRO = -0.01556542 eigenvalues EBANDS = -2560.87053479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.46299696 eV energy without entropy = -400.44743154 energy(sigma->0) = -400.45780849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.2535824E+01 (-0.7259799E-01) number of electron 674.0000015 magnetization 29.7235391 augmentation part 200.3331298 magnetization 19.4228055 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.752757 electrons x Angstroem Tr[quadrupol] -14395.756105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016577 eV added-field ion interaction 36.084904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60774E+00 rms(broyden)= 0.60773E+00 rms(prec ) = 0.69032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8305 3.9198 2.2810 1.3902 1.3902 0.6862 0.6862 0.6696 0.6696 0.3576 0.3576 0.4284 0.1297 0.2966 0.2408 0.2251 0.1886 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.72050620 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399412.43185369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.60037589 PAW double counting = 62190.98036688 -60569.36576707 entropy T*S EENTRO = -0.01571842 eigenvalues EBANDS = -2544.55852126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.99882060 eV energy without entropy = -402.98310218 energy(sigma->0) = -402.99358112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12830 total energy-change (2. order) :-0.4316783E+01 (-0.1916928E+00) number of electron 674.0000015 magnetization 26.3062974 augmentation part 200.1166400 magnetization 18.3037499 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.590420 electrons x Angstroem Tr[quadrupol] -14396.985410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010198 eV added-field ion interaction 24.779749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64820E+00 rms(broyden)= 0.64819E+00 rms(prec ) = 0.76705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 4.6220 2.3790 1.4239 1.4239 0.6914 0.6914 0.6853 0.6853 0.5283 0.3576 0.3576 0.1297 0.3030 0.3030 0.2343 0.2260 0.1889 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.42173074 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399440.22875290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38512057 PAW double counting = 62067.45700765 -60445.14004963 entropy T*S EENTRO = -0.02506198 eigenvalues EBANDS = -2507.25738892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31560360 eV energy without entropy = -407.29054161 energy(sigma->0) = -407.30724960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11851 total energy-change (2. order) :-0.2019684E+01 (-0.6517286E-01) number of electron 674.0000015 magnetization 25.1251023 augmentation part 200.0195643 magnetization 18.7895418 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.429723 electrons x Angstroem Tr[quadrupol] -14398.235165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005402 eV added-field ion interaction 15.471077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69655E+00 rms(broyden)= 0.69654E+00 rms(prec ) = 0.83914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 4.5913 2.3633 1.4200 1.4200 0.6910 0.6910 0.6864 0.6864 0.5298 0.3576 0.3576 0.1297 0.3049 0.3049 0.2351 0.2258 0.1889 0.1897 0.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.11785432 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399462.83978177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84702057 PAW double counting = 61986.32829478 -60363.70092321 entropy T*S EENTRO = -0.02241502 eigenvalues EBANDS = -2476.13712842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33528788 eV energy without entropy = -409.31287286 energy(sigma->0) = -409.32781621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.2420180E+00 (-0.8996828E-02) number of electron 674.0000015 magnetization 24.6695848 augmentation part 199.9948900 magnetization 18.8662016 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.402153 electrons x Angstroem Tr[quadrupol] -14399.774861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004731 eV added-field ion interaction 31.276759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64683E+00 rms(broyden)= 0.64682E+00 rms(prec ) = 0.76802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 4.5647 2.3499 1.4153 1.4153 0.6927 0.6927 0.6926 0.6926 0.4362 0.5501 0.3575 0.3575 0.1297 0.3112 0.3112 0.2339 0.2264 0.1878 0.1878 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.92420779 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399472.73220431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65745564 PAW double counting = 61956.01705251 -60333.28525203 entropy T*S EENTRO = -0.02185827 eigenvalues EBANDS = -2482.20849808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57730589 eV energy without entropy = -409.55544762 energy(sigma->0) = -409.57001980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.2734870E+00 (-0.2255904E-02) number of electron 674.0000015 magnetization 24.8926955 augmentation part 199.9880285 magnetization 19.3227861 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.404873 electrons x Angstroem Tr[quadrupol] -14400.449788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004796 eV added-field ion interaction 39.944291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63504E+00 rms(broyden)= 0.63504E+00 rms(prec ) = 0.74703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7993 4.5601 2.3410 1.4121 1.4121 0.9228 0.6951 0.6951 0.6933 0.6933 0.5561 0.3574 0.3574 0.1297 0.3026 0.3026 0.2579 0.2579 0.2346 0.2258 0.1887 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.59167464 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399476.30888821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39614646 PAW double counting = 61946.59132869 -60323.84797364 entropy T*S EENTRO = -0.02149808 eigenvalues EBANDS = -2487.32337359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85079288 eV energy without entropy = -409.82929480 energy(sigma->0) = -409.84362685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.5148951E-01 (-0.3685887E-03) number of electron 674.0000015 magnetization 26.0717290 augmentation part 199.9890575 magnetization 20.3850470 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.433346 electrons x Angstroem Tr[quadrupol] -14400.539725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005494 eV added-field ion interaction 46.632204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61627E+00 rms(broyden)= 0.61627E+00 rms(prec ) = 0.71732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8123 4.5062 2.3351 1.6775 1.4020 1.4020 0.6993 0.6993 0.6963 0.6963 0.5279 0.3572 0.3572 0.3997 0.3997 0.1297 0.2903 0.2903 0.2357 0.2254 0.1887 0.1900 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.27888964 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399475.07481222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42059344 PAW double counting = 61950.90307151 -60328.16290022 entropy T*S EENTRO = -0.02287410 eigenvalues EBANDS = -2495.21306227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79930337 eV energy without entropy = -409.77642927 energy(sigma->0) = -409.79167867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) : 0.2242450E+00 (-0.2382412E-02) number of electron 674.0000015 magnetization 29.8177270 augmentation part 200.0082800 magnetization 23.4859445 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.425973 electrons x Angstroem Tr[quadrupol] -14399.231210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005309 eV added-field ion interaction 29.316488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63800E+00 rms(broyden)= 0.63800E+00 rms(prec ) = 0.75930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 4.7079 4.1182 2.3706 1.3938 1.3938 0.7086 0.7086 0.7785 0.7785 0.6620 0.6620 0.5129 0.3574 0.3574 0.1297 0.3228 0.3228 0.2428 0.2428 0.2241 0.1884 0.1922 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.96335934 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399467.64590565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66582921 PAW double counting = 61965.57324814 -60342.81655465 entropy T*S EENTRO = -0.02311903 eigenvalues EBANDS = -2485.36370664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57505841 eV energy without entropy = -409.55193938 energy(sigma->0) = -409.56735207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15150 total energy-change (2. order) : 0.7679041E+00 (-0.1710962E-01) number of electron 674.0000015 magnetization 34.3344969 augmentation part 200.0481347 magnetization 25.9352263 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.537093 electrons x Angstroem Tr[quadrupol] -14397.519134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008439 eV added-field ion interaction 27.349102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60229E+00 rms(broyden)= 0.60228E+00 rms(prec ) = 0.70806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0802 7.2175 5.1851 2.4180 1.4143 1.4143 0.9171 0.9171 0.6981 0.6981 0.6900 0.6900 0.5484 0.3574 0.3574 0.3550 0.3550 0.1297 0.3013 0.2427 0.2427 0.2245 0.1884 0.1910 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.99284228 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399448.28798669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59225856 PAW double counting = 61985.58157462 -60362.67769875 entropy T*S EENTRO = -0.01614786 eigenvalues EBANDS = -2503.06378738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80715434 eV energy without entropy = -408.79100649 energy(sigma->0) = -408.80177172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15790 total energy-change (2. order) : 0.1494297E+00 (-0.2052321E-01) number of electron 674.0000015 magnetization 31.5971429 augmentation part 200.0093804 magnetization 21.6703279 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.658734 electrons x Angstroem Tr[quadrupol] -14395.998608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012695 eV added-field ion interaction 27.646868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62867E+00 rms(broyden)= 0.62866E+00 rms(prec ) = 0.66972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 5.5684 5.4344 2.3886 1.4161 1.4161 0.9019 0.9019 0.6998 0.6998 0.6790 0.6790 0.5600 0.2589 0.3574 0.3574 0.3510 0.3510 0.1297 0.3010 0.2423 0.2423 0.2245 0.1884 0.1911 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.28635319 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399434.05988745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19103054 PAW double counting = 62009.90977429 -60386.81177862 entropy T*S EENTRO = -0.00999103 eigenvalues EBANDS = -2518.23501644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65772464 eV energy without entropy = -408.64773361 energy(sigma->0) = -408.65439430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12646 total energy-change (2. order) :-0.1215829E+01 (-0.5015942E-02) number of electron 674.0000015 magnetization 20.4684830 augmentation part 200.0103354 magnetization 11.2638648 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.565346 electrons x Angstroem Tr[quadrupol] -14396.867059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009351 eV added-field ion interaction 20.353831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59809E+00 rms(broyden)= 0.59809E+00 rms(prec ) = 0.65627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0143 8.1364 2.2031 2.2031 2.2927 1.4906 1.4906 0.8887 0.8887 0.6995 0.6995 0.6514 0.6514 0.6461 0.3574 0.3574 0.4201 0.3658 0.1297 0.3056 0.2464 0.2403 0.2244 0.2299 0.1884 0.1912 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.99666034 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399448.71586795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85271350 PAW double counting = 61981.96554361 -60358.89202375 entropy T*S EENTRO = -0.01039277 eigenvalues EBANDS = -2496.14197717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87355332 eV energy without entropy = -409.86316055 energy(sigma->0) = -409.87008906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17240 total energy-change (2. order) :-0.2540982E+01 (-0.1177353E+00) number of electron 674.0000015 magnetization 10.9804736 augmentation part 199.9117286 magnetization 6.7922367 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.150702 electrons x Angstroem Tr[quadrupol] -14402.029694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction 3.177436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65539E+00 rms(broyden)= 0.65536E+00 rms(prec ) = 0.68318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 10.6956 2.7182 2.7182 2.2782 1.5411 1.5411 0.9458 0.9458 0.6990 0.6990 0.6827 0.6827 0.5229 0.5229 0.3574 0.3574 0.3684 0.1297 0.3080 0.2917 0.2410 0.2410 0.2245 0.1732 0.1884 0.1904 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82895146 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399526.42891075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30596229 PAW double counting = 61855.55229671 -60232.49612071 entropy T*S EENTRO = -0.01500764 eigenvalues EBANDS = -2401.23349714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41453491 eV energy without entropy = -412.39952727 energy(sigma->0) = -412.40953236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16810 total energy-change (2. order) :-0.2221458E+01 (-0.5962061E-01) number of electron 674.0000015 magnetization 4.3665267 augmentation part 199.8347451 magnetization 2.6546026 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.190809 electrons x Angstroem Tr[quadrupol] -14407.445428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001065 eV added-field ion interaction -2.884452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48551E+00 rms(broyden)= 0.48549E+00 rms(prec ) = 0.52004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 12.4264 2.7843 2.7843 2.2677 1.5709 1.5709 0.9233 0.9233 0.6989 0.6989 0.6829 0.6829 0.5178 0.5178 0.3574 0.3574 0.3876 0.1297 0.3084 0.3084 0.2911 0.2407 0.2407 0.2244 0.1730 0.1909 0.1883 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76666265 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399603.60483556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28780392 PAW double counting = 61766.43097956 -60143.23121921 entropy T*S EENTRO = 0.01563660 eigenvalues EBANDS = -2318.37281165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63599282 eV energy without entropy = -414.65162942 energy(sigma->0) = -414.64120502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15618 total energy-change (2. order) :-0.9063932E+00 (-0.2080808E-01) number of electron 674.0000015 magnetization 3.8113703 augmentation part 199.8254761 magnetization 3.1482937 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.422048 electrons x Angstroem Tr[quadrupol] -14410.228488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005211 eV added-field ion interaction -24.009434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41809E+00 rms(broyden)= 0.41808E+00 rms(prec ) = 0.47487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 12.8911 2.7513 2.7513 2.2331 1.5799 1.5799 0.8511 0.8511 0.6987 0.6987 0.6797 0.6797 0.6188 0.4854 0.4343 0.4343 0.3574 0.3574 0.3723 0.1297 0.3035 0.2879 0.2412 0.2412 0.2245 0.1731 0.1912 0.1884 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.63753477 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399647.83749004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42867420 PAW double counting = 61721.97330351 -60098.83555564 entropy T*S EENTRO = 0.00658119 eigenvalues EBANDS = -2252.98722483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54238599 eV energy without entropy = -415.54896718 energy(sigma->0) = -415.54457972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.2127172E-01 (-0.1663984E-02) number of electron 674.0000015 magnetization 4.9244571 augmentation part 199.8433195 magnetization 4.4599928 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.445935 electrons x Angstroem Tr[quadrupol] -14409.878865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005818 eV added-field ion interaction -34.681869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36350E+00 rms(broyden)= 0.36350E+00 rms(prec ) = 0.40932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 13.8015 2.8791 2.8791 2.1023 1.6330 1.6330 1.0116 1.0116 0.7001 0.7001 0.8276 0.8276 0.5743 0.5743 0.5932 0.5932 0.3574 0.3574 0.1297 0.3561 0.3408 0.3056 0.2723 0.2410 0.2410 0.2244 0.1730 0.1911 0.1884 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.96449262 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399646.34131637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34164873 PAW double counting = 61741.69237212 -60118.81776612 entropy T*S EENTRO = 0.00685031 eigenvalues EBANDS = -2243.48172988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56365772 eV energy without entropy = -415.57050802 energy(sigma->0) = -415.56594115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13849 total energy-change (2. order) :-0.4187718E+00 (-0.5621391E-02) number of electron 674.0000015 magnetization 4.0620021 augmentation part 199.9012665 magnetization 3.4112446 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.426393 electrons x Angstroem Tr[quadrupol] -14409.079179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005319 eV added-field ion interaction -36.978586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31613E+00 rms(broyden)= 0.31612E+00 rms(prec ) = 0.35364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 15.9126 2.8718 2.8718 1.8021 1.8021 1.7859 1.1438 1.1438 0.9535 0.9535 0.6996 0.6996 0.5977 0.5977 0.5452 0.5452 0.3574 0.3574 0.3795 0.3795 0.1297 0.3096 0.2880 0.2403 0.2403 0.2249 0.2254 0.1730 0.1911 0.1883 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.66827459 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399625.32847299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77056335 PAW double counting = 61807.55968169 -60185.37845814 entropy T*S EENTRO = 0.00539721 eigenvalues EBANDS = -2261.35120610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98242952 eV energy without entropy = -415.98782673 energy(sigma->0) = -415.98422859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13680 total energy-change (2. order) :-0.2896785E+00 (-0.5175282E-02) number of electron 674.0000015 magnetization 2.3156942 augmentation part 199.9575755 magnetization 1.8152121 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.503889 electrons x Angstroem Tr[quadrupol] -14409.964222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007428 eV added-field ion interaction -27.161771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27401E+00 rms(broyden)= 0.27401E+00 rms(prec ) = 0.30670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 18.0603 2.7237 2.7237 2.0558 2.0558 1.4497 1.1885 1.1885 1.0342 1.0342 0.6993 0.6993 0.5943 0.5943 0.5600 0.5600 0.4849 0.3574 0.3574 0.3669 0.1297 0.3263 0.3014 0.2699 0.2409 0.2409 0.2245 0.1730 0.1912 0.1884 0.1870 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.48298063 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399615.73619904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30230843 PAW double counting = 61845.63574749 -60224.04674358 entropy T*S EENTRO = 0.00578758 eigenvalues EBANDS = -2279.98778038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27210800 eV energy without entropy = -416.27789558 energy(sigma->0) = -416.27403719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12579 total energy-change (2. order) :-0.1556874E+00 (-0.3084154E-02) number of electron 674.0000015 magnetization 1.0360252 augmentation part 199.9978483 magnetization 0.8826499 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.513499 electrons x Angstroem Tr[quadrupol] -14410.037394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007714 eV added-field ion interaction -36.872351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24761E+00 rms(broyden)= 0.24761E+00 rms(prec ) = 0.30458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 20.5760 2.5426 2.5426 2.3045 2.3045 1.3892 1.2884 1.2884 1.0968 1.0968 0.6995 0.6995 0.6737 0.6737 0.6100 0.5211 0.5211 0.3574 0.3574 0.4151 0.3600 0.1297 0.3094 0.2942 0.2530 0.2405 0.2405 0.2244 0.1911 0.1884 0.1866 0.1731 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.77211442 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399614.44868354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02989073 PAW double counting = 61848.19105073 -60226.86400394 entropy T*S EENTRO = 0.00422075 eigenvalues EBANDS = -2271.18417547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42779544 eV energy without entropy = -416.43201619 energy(sigma->0) = -416.42920236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11798 total energy-change (2. order) :-0.1137493E+00 (-0.1960349E-02) number of electron 674.0000015 magnetization 1.2237768 augmentation part 200.0368043 magnetization 1.3165688 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.526410 electrons x Angstroem Tr[quadrupol] -14410.558679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008107 eV added-field ion interaction -25.234488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22487E+00 rms(broyden)= 0.22487E+00 rms(prec ) = 0.28141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 21.0808 2.5510 2.5510 2.3546 2.3546 1.4563 1.3758 1.3758 1.0816 1.0816 0.6998 0.6998 0.7081 0.7081 0.6078 0.5094 0.5094 0.4694 0.3574 0.3574 0.1297 0.3576 0.3414 0.3121 0.2870 0.2244 0.2413 0.2413 0.2439 0.1911 0.1883 0.1868 0.1730 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.40958514 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399601.46223233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77066895 PAW double counting = 61845.41545039 -60224.27293477 entropy T*S EENTRO = 0.00424826 eigenvalues EBANDS = -2295.47812122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54154470 eV energy without entropy = -416.54579296 energy(sigma->0) = -416.54296079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.1809918E+00 (-0.9204112E-03) number of electron 674.0000015 magnetization 1.5685968 augmentation part 200.0625329 magnetization 1.6100975 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.482089 electrons x Angstroem Tr[quadrupol] -14410.133152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006799 eV added-field ion interaction -17.356362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18788E+00 rms(broyden)= 0.18788E+00 rms(prec ) = 0.23843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 21.0980 2.5635 2.5635 2.3509 2.3509 1.5788 1.4189 1.4189 1.0799 1.0799 0.7002 0.7002 0.7552 0.7552 0.5387 0.5387 0.5456 0.5456 0.3574 0.3574 0.4290 0.3677 0.1297 0.3145 0.2970 0.2724 0.2244 0.2401 0.2401 0.2400 0.1911 0.1883 0.1867 0.1730 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28901804 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399581.51542099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48969808 PAW double counting = 61852.20308352 -60231.14928302 entropy T*S EENTRO = 0.00358127 eigenvalues EBANDS = -2323.11500432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72253653 eV energy without entropy = -416.72611780 energy(sigma->0) = -416.72373029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.1111166E+00 (-0.6834377E-03) number of electron 674.0000015 magnetization 1.7305152 augmentation part 200.0780884 magnetization 1.6804668 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.424980 electrons x Angstroem Tr[quadrupol] -14408.865281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005284 eV added-field ion interaction -24.176196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16180E+00 rms(broyden)= 0.16180E+00 rms(prec ) = 0.20495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 21.2675 2.5535 2.5535 2.3580 2.3580 1.8438 1.3828 1.3828 1.0885 1.0885 0.8263 0.8263 0.7001 0.7001 0.5620 0.5620 0.5455 0.5455 0.4909 0.3574 0.3574 0.3703 0.1297 0.3262 0.3070 0.2901 0.2564 0.2400 0.2400 0.2247 0.2234 0.1911 0.1883 0.1868 0.1730 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.47070047 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399561.08553465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30858187 PAW double counting = 61856.62847499 -60235.58348616 entropy T*S EENTRO = 0.00260124 eigenvalues EBANDS = -2336.64678177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83365313 eV energy without entropy = -416.83625438 energy(sigma->0) = -416.83452021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.9660951E-01 (-0.7346109E-03) number of electron 674.0000015 magnetization 1.5997665 augmentation part 200.0926784 magnetization 1.4873200 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.373573 electrons x Angstroem Tr[quadrupol] -14408.304110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004083 eV added-field ion interaction -14.564161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13341E+00 rms(broyden)= 0.13341E+00 rms(prec ) = 0.16407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 21.6226 2.5410 2.5410 2.4428 2.4428 2.1649 1.2748 1.2748 1.1128 1.1128 0.9498 0.9498 0.6996 0.6996 0.6161 0.6161 0.5279 0.5279 0.5500 0.3574 0.3574 0.4069 0.3584 0.1297 0.3180 0.3021 0.2803 0.2244 0.2402 0.2402 0.2409 0.1911 0.1883 0.1868 0.1730 0.1763 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.08393635 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399538.45734976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13897886 PAW double counting = 61856.95523852 -60235.87900430 entropy T*S EENTRO = 0.00308501 eigenvalues EBANDS = -2368.84693819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93026264 eV energy without entropy = -416.93334765 energy(sigma->0) = -416.93129098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.1397116E+00 (-0.8994935E-03) number of electron 674.0000015 magnetization 1.4075688 augmentation part 200.1180531 magnetization 1.2835927 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.304075 electrons x Angstroem Tr[quadrupol] -14406.918485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002705 eV added-field ion interaction -16.390948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97879E-01 rms(broyden)= 0.97877E-01 rms(prec ) = 0.11740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 21.9023 2.5375 2.5375 2.6464 2.6464 2.5192 1.3455 1.3455 1.1363 1.1363 1.0201 1.0201 0.6997 0.6997 0.6810 0.6810 0.5331 0.5331 0.5390 0.5390 0.3574 0.3574 0.3613 0.3613 0.1297 0.3100 0.2961 0.2683 0.2244 0.2402 0.2402 0.2404 0.1911 0.1883 0.1868 0.1730 0.1704 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.25852636 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399508.40899130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89664568 PAW double counting = 61857.61619082 -60236.52764130 entropy T*S EENTRO = 0.00217322 eigenvalues EBANDS = -2396.97866862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06997428 eV energy without entropy = -417.07214750 energy(sigma->0) = -417.07069868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11842 total energy-change (2. order) :-0.1685452E+00 (-0.9002670E-03) number of electron 674.0000015 magnetization 1.3627181 augmentation part 200.1423669 magnetization 1.2287507 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.217482 electrons x Angstroem Tr[quadrupol] -14405.628006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001384 eV added-field ion interaction -11.723217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77342E-01 rms(broyden)= 0.77340E-01 rms(prec ) = 0.91703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 21.9898 2.9534 2.9534 2.5404 2.5404 2.5800 1.3334 1.3334 1.1724 1.1724 1.0810 1.0810 0.6998 0.6998 0.7141 0.7141 0.5716 0.5716 0.5333 0.5333 0.3574 0.3574 0.3906 0.3655 0.1297 0.3210 0.3064 0.2896 0.2667 0.2244 0.2404 0.2404 0.2390 0.1911 0.1883 0.1868 0.1730 0.1698 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.92757854 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399475.12218000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62798174 PAW double counting = 61862.58418669 -60241.49932419 entropy T*S EENTRO = 0.00243785 eigenvalues EBANDS = -2434.83099095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23851944 eV energy without entropy = -417.24095729 energy(sigma->0) = -417.23933206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.9808277E-01 (-0.8551995E-03) number of electron 674.0000015 magnetization 1.1205632 augmentation part 200.1642100 magnetization 0.9423997 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.118399 electrons x Angstroem Tr[quadrupol] -14404.197387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction -5.675669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58808E-01 rms(broyden)= 0.58805E-01 rms(prec ) = 0.67732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 22.1466 3.3540 3.3540 2.5514 2.5514 2.1342 1.4336 1.4336 1.1794 1.1794 1.0721 1.0721 0.6998 0.6998 0.8329 0.8329 0.6171 0.6171 0.5337 0.5337 0.4882 0.3574 0.3574 0.3628 0.3628 0.1297 0.3081 0.3038 0.2811 0.2556 0.2244 0.2408 0.2408 0.2380 0.1911 0.1883 0.1868 0.1730 0.1697 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97610112 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399439.59295638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43675012 PAW double counting = 61874.10931601 -60253.06324379 entropy T*S EENTRO = 0.00208276 eigenvalues EBANDS = -2476.27644292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33660221 eV energy without entropy = -417.33868497 energy(sigma->0) = -417.33729647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.4505839E-01 (-0.5218656E-03) number of electron 674.0000015 magnetization 0.5241986 augmentation part 200.1819941 magnetization 0.3644613 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.048071 electrons x Angstroem Tr[quadrupol] -14403.008021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -2.017517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45407E-01 rms(broyden)= 0.45405E-01 rms(prec ) = 0.47810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 22.4069 3.7582 3.7582 2.5668 2.5668 2.0293 2.0293 1.3891 1.2632 1.2632 0.9694 0.9694 0.9086 0.9086 0.6997 0.6997 0.6454 0.6454 0.5362 0.5362 0.5294 0.3574 0.3574 0.3823 0.3823 0.1297 0.3506 0.3142 0.2956 0.2758 0.2244 0.2489 0.2404 0.2404 0.2379 0.1911 0.1883 0.1868 0.1730 0.1697 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63459492 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399411.68481335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32229192 PAW double counting = 61886.48973195 -60265.52640329 entropy T*S EENTRO = 0.00201280 eigenvalues EBANDS = -2507.69086641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38166060 eV energy without entropy = -417.38367340 energy(sigma->0) = -417.38233154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11785 total energy-change (2. order) :-0.1918481E-01 (-0.7004876E-03) number of electron 674.0000015 magnetization 0.0689501 augmentation part 200.2001344 magnetization 0.0077314 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.028322 electrons x Angstroem Tr[quadrupol] -14401.538063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.935168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39912E-01 rms(broyden)= 0.39910E-01 rms(prec ) = 0.41125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 22.6498 6.0063 2.9389 2.5687 2.5687 2.3360 2.3360 1.4668 1.3212 1.3212 0.9819 0.9819 0.8975 0.8975 0.6998 0.6998 0.6818 0.6430 0.6430 0.5343 0.5343 0.5264 0.3574 0.3574 0.3807 0.3591 0.1297 0.3331 0.3103 0.2945 0.2721 0.2244 0.2456 0.2403 0.2403 0.2375 0.1911 0.1883 0.1868 0.1730 0.1697 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58732395 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399378.56262631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22599905 PAW double counting = 61900.12017529 -60279.26987949 entropy T*S EENTRO = 0.00166293 eigenvalues EBANDS = -2543.57529171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40084542 eV energy without entropy = -417.40250835 energy(sigma->0) = -417.40139973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.5821080E-01 (-0.5264122E-03) number of electron 674.0000015 magnetization 0.0681761 augmentation part 200.2079796 magnetization 0.0987892 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.078524 electrons x Angstroem Tr[quadrupol] -14400.609831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 5.872801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37760E-01 rms(broyden)= 0.37758E-01 rms(prec ) = 0.39466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 22.6083 6.9417 2.5628 2.5628 2.5885 2.5885 2.5109 1.5284 1.3438 1.3438 1.0048 1.0048 0.9259 0.9259 0.6998 0.6998 0.8566 0.6289 0.6289 0.5333 0.5333 0.5082 0.5082 0.3574 0.3574 0.3672 0.3672 0.1297 0.3191 0.3095 0.2932 0.2714 0.2244 0.2452 0.2403 0.2403 0.2372 0.1911 0.1883 0.1868 0.1730 0.1697 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52480071 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399356.07383480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12688236 PAW double counting = 61907.73934285 -60286.95977914 entropy T*S EENTRO = 0.00165484 eigenvalues EBANDS = -2570.88991391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45905622 eV energy without entropy = -417.46071106 energy(sigma->0) = -417.45960783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.1002957E+00 (-0.4206249E-03) number of electron 674.0000015 magnetization 0.1511216 augmentation part 200.2075774 magnetization 0.1899803 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.100817 electrons x Angstroem Tr[quadrupol] -14400.067004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction 5.434477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29952E-01 rms(broyden)= 0.29950E-01 rms(prec ) = 0.35134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 22.5274 7.7957 2.8524 2.8524 2.5605 2.5605 1.9919 1.5836 1.4307 1.3136 1.3136 1.0015 1.0015 0.9252 0.9252 0.6998 0.6998 0.6442 0.6442 0.5346 0.5346 0.5689 0.5689 0.3574 0.3574 0.3868 0.1297 0.3611 0.3573 0.3139 0.3045 0.2912 0.2705 0.2244 0.2446 0.2403 0.2403 0.2374 0.1911 0.1883 0.1868 0.1730 0.1697 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.08635915 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399346.65613055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02542670 PAW double counting = 61911.09134794 -60290.34418674 entropy T*S EENTRO = 0.00146751 eigenvalues EBANDS = -2579.83542685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55935197 eV energy without entropy = -417.56081947 energy(sigma->0) = -417.55984113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) :-0.7432519E-01 (-0.4631683E-03) number of electron 674.0000015 magnetization 0.0364091 augmentation part 200.2031411 magnetization 0.0590766 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.099403 electrons x Angstroem Tr[quadrupol] -14399.749132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction 4.468514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25933E-01 rms(broyden)= 0.25932E-01 rms(prec ) = 0.28372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 22.7151 6.6247 2.4617 2.4617 2.6418 2.6418 1.6720 1.6720 1.0595 1.0595 0.9343 0.9343 0.8042 0.8042 0.5674 0.5674 0.5072 0.5072 0.4888 0.4888 0.4918 0.3775 0.3667 0.1511 0.3394 0.3394 0.1691 0.1664 0.1759 0.1966 0.1874 0.1912 0.3149 0.2946 0.2819 0.2687 0.2303 0.2483 0.2420 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.12040481 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399342.40856908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96256567 PAW double counting = 61910.27179132 -60289.52325108 entropy T*S EENTRO = 0.00130228 eigenvalues EBANDS = -2583.12971196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63367716 eV energy without entropy = -417.63497944 energy(sigma->0) = -417.63411125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.1158646E-01 (-0.2134577E-03) number of electron 674.0000015 magnetization 0.1412649 augmentation part 200.1887310 magnetization 0.1888315 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.055027 electrons x Angstroem Tr[quadrupol] -14400.236947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 2.309446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18715E-01 rms(broyden)= 0.18714E-01 rms(prec ) = 0.21293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 22.4006 8.0649 2.4786 2.4786 2.7902 2.0786 2.0786 1.7264 1.3025 1.3025 0.9504 0.9504 0.7858 0.7858 0.6175 0.5203 0.5203 0.5582 0.5582 0.4729 0.4729 0.4040 0.3769 0.3452 0.3283 0.3283 0.2986 0.2986 0.1679 0.1679 0.1668 0.1722 0.2000 0.1876 0.1912 0.2720 0.2304 0.2495 0.2495 0.2416 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96153696 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399355.47088311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99144989 PAW double counting = 61899.18789004 -60278.34821061 entropy T*S EENTRO = 0.00151032 eigenvalues EBANDS = -2568.04034800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64526362 eV energy without entropy = -417.64677394 energy(sigma->0) = -417.64576706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.2969876E-01 (-0.1337728E-03) number of electron 674.0000015 magnetization 0.0085654 augmentation part 200.1828519 magnetization 0.0148584 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056181 electrons x Angstroem Tr[quadrupol] -14400.029985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 2.190284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11813E-01 rms(broyden)= 0.11812E-01 rms(prec ) = 0.12669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 22.5740 8.8374 2.4373 2.4373 2.7937 2.1775 2.1775 1.5726 1.4477 1.4477 0.9498 0.9498 0.7631 0.7631 0.7007 0.5362 0.5362 0.5701 0.5701 0.4756 0.4756 0.5251 0.3848 0.3548 0.3548 0.3293 0.3293 0.3149 0.2935 0.1697 0.1697 0.1667 0.1715 0.2007 0.1876 0.1912 0.2713 0.2528 0.2303 0.2434 0.2434 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84237166 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399352.54058752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96947702 PAW double counting = 61900.60911094 -60279.74277683 entropy T*S EENTRO = 0.00135406 eigenvalues EBANDS = -2570.88570257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67496238 eV energy without entropy = -417.67631644 energy(sigma->0) = -417.67541373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.2397456E-01 (-0.7140003E-04) number of electron 674.0000015 magnetization -0.1321466 augmentation part 200.1818071 magnetization -0.1089064 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.050257 electrons x Angstroem Tr[quadrupol] -14399.958693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 1.959322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10722E-01 rms(broyden)= 0.10721E-01 rms(prec ) = 0.12446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 22.7783 9.2746 2.4286 2.4286 2.7936 2.2633 2.2633 1.5619 1.5619 1.3610 0.9424 0.9424 0.9283 0.7408 0.7408 0.6145 0.5792 0.5792 0.5335 0.5335 0.4861 0.4861 0.4060 0.3657 0.3657 0.3424 0.3264 0.3264 0.2961 0.2961 0.1727 0.1727 0.1666 0.1704 0.2045 0.1876 0.1912 0.2718 0.2531 0.2297 0.2373 0.2459 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61142837 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399351.23729352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94364739 PAW double counting = 61899.67204325 -60278.79792697 entropy T*S EENTRO = 0.00144344 eigenvalues EBANDS = -2571.96406976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69893694 eV energy without entropy = -417.70038038 energy(sigma->0) = -417.69941808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10909 total energy-change (2. order) :-0.2996380E-01 (-0.4714790E-04) number of electron 674.0000015 magnetization -0.1110797 augmentation part 200.1836300 magnetization -0.0615750 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.041350 electrons x Angstroem Tr[quadrupol] -14399.922972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.612075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13533E-01 rms(broyden)= 0.13532E-01 rms(prec ) = 0.16731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 22.6764 9.9079 2.4272 2.4272 2.8107 2.4188 2.4188 1.5186 1.5186 1.2421 1.2421 0.9523 0.9523 0.8884 0.8884 0.6649 0.6056 0.6056 0.5076 0.5076 0.5436 0.4941 0.4941 0.3841 0.3706 0.3472 0.3292 0.3196 0.3196 0.1669 0.1685 0.1685 0.1745 0.2033 0.1876 0.1912 0.3022 0.2918 0.2716 0.2527 0.2309 0.2366 0.2427 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26420505 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399350.53686849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90948969 PAW double counting = 61898.08748666 -60277.21811216 entropy T*S EENTRO = 0.00151453 eigenvalues EBANDS = -2572.30840690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72890074 eV energy without entropy = -417.73041527 energy(sigma->0) = -417.72940558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.3369911E-01 (-0.3057159E-04) number of electron 674.0000015 magnetization -0.0653651 augmentation part 200.1837695 magnetization -0.0220789 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.034164 electrons x Angstroem Tr[quadrupol] -14399.895382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.331922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12719E-01 rms(broyden)= 0.12719E-01 rms(prec ) = 0.17146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 19.5956 7.6943 2.4523 2.4523 2.3754 2.2494 2.2494 1.3397 1.2501 0.9887 0.9887 0.8213 0.8213 0.6802 0.6802 0.6461 0.6461 0.5526 0.5526 0.5387 0.0985 0.4366 0.4081 0.3838 0.3656 0.1665 0.1694 0.1845 0.1891 0.2040 0.2102 0.3101 0.3145 0.2906 0.2842 0.2700 0.2543 0.2388 0.2475 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98406747 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399350.50605361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87612847 PAW double counting = 61897.27197929 -60276.40473857 entropy T*S EENTRO = 0.00150404 eigenvalues EBANDS = -2572.05727779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76259985 eV energy without entropy = -417.76410388 energy(sigma->0) = -417.76310119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) :-0.4621767E-02 (-0.1178569E-04) number of electron 674.0000015 magnetization -0.0776758 augmentation part 200.1826228 magnetization -0.0476916 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.031849 electrons x Angstroem Tr[quadrupol] -14399.954147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.336698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82623E-02 rms(broyden)= 0.82620E-02 rms(prec ) = 0.95492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 19.4731 8.5411 2.4465 2.4465 2.3994 2.2958 2.2958 1.2949 1.2949 1.2397 0.8384 0.8384 0.9234 0.7367 0.7367 0.6120 0.6120 0.5505 0.5505 0.5303 0.5047 0.0870 0.4199 0.3909 0.3710 0.3445 0.1665 0.1692 0.1829 0.1905 0.1942 0.3116 0.2101 0.2992 0.2907 0.2776 0.2697 0.2383 0.2472 0.2472 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98884772 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399352.16122346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87526569 PAW double counting = 61898.06511637 -60277.20410925 entropy T*S EENTRO = 0.00159770 eigenvalues EBANDS = -2570.40450725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76722161 eV energy without entropy = -417.76881931 energy(sigma->0) = -417.76775418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) :-0.2627746E-01 (-0.1563751E-04) number of electron 674.0000015 magnetization -0.0360695 augmentation part 200.1825170 magnetization -0.0068984 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.028353 electrons x Angstroem Tr[quadrupol] -14400.020974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.120510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81271E-02 rms(broyden)= 0.81265E-02 rms(prec ) = 0.89904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 19.5504 9.1716 2.4962 2.4962 2.5487 2.2635 2.2635 1.4303 1.4303 1.2834 0.8332 0.8332 0.8619 0.8619 0.6450 0.6450 0.6407 0.6407 0.5717 0.5717 0.5329 0.0660 0.4414 0.3982 0.3705 0.3586 0.1665 0.1693 0.1803 0.1913 0.1913 0.1923 0.3152 0.3112 0.2978 0.2838 0.2697 0.2372 0.2425 0.2499 0.2499 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77266620 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399353.20186386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85065308 PAW double counting = 61898.08217419 -60277.22784577 entropy T*S EENTRO = 0.00148274 eigenvalues EBANDS = -2570.14255652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79349907 eV energy without entropy = -417.79498181 energy(sigma->0) = -417.79399331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10070 total energy-change (2. order) :-0.1659170E-01 (-0.1592398E-04) number of electron 674.0000015 magnetization 0.0406557 augmentation part 200.1822587 magnetization 0.0571856 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.017349 electrons x Angstroem Tr[quadrupol] -14400.045866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.142205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42105E-02 rms(broyden)= 0.42099E-02 rms(prec ) = 0.48226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 18.9901 9.9796 2.5121 2.5121 2.5518 2.4079 2.4079 1.8335 1.3549 1.3549 0.8322 0.8322 0.9668 0.9668 0.7553 0.7553 0.6223 0.6223 0.5373 0.5373 0.5857 0.0756 0.4694 0.4406 0.3985 0.3703 0.3615 0.1665 0.1691 0.1983 0.1906 0.1850 0.1864 0.3108 0.3033 0.3033 0.2821 0.2708 0.2381 0.2546 0.2435 0.2478 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79437578 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399354.50609729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83569942 PAW double counting = 61897.55557522 -60276.70242076 entropy T*S EENTRO = 0.00154324 eigenvalues EBANDS = -2567.86055725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81009077 eV energy without entropy = -417.81163401 energy(sigma->0) = -417.81060518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.5328379E-02 (-0.1304978E-04) number of electron 674.0000015 magnetization 0.0512162 augmentation part 200.1820296 magnetization 0.0492221 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.010472 electrons x Angstroem Tr[quadrupol] -14400.088956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.783195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35943E-02 rms(broyden)= 0.35940E-02 rms(prec ) = 0.41226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 18.8983 10.5014 2.5159 2.5159 2.6243 2.6243 2.5357 1.9372 1.4080 1.4080 1.0159 1.0159 0.8442 0.8442 0.7573 0.7573 0.5366 0.5366 0.6235 0.6235 0.5999 0.0759 0.4737 0.4400 0.3976 0.3976 0.3680 0.3522 0.1665 0.1691 0.1843 0.1871 0.1906 0.1973 0.3131 0.3054 0.2995 0.2824 0.2706 0.2542 0.2376 0.2429 0.2489 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43537112 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399355.82296911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83251187 PAW double counting = 61897.28336857 -60276.42723438 entropy T*S EENTRO = 0.00152997 eigenvalues EBANDS = -2566.18978806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81541915 eV energy without entropy = -417.81694912 energy(sigma->0) = -417.81592914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8359 total energy-change (2. order) :-0.1929344E-02 (-0.4684358E-05) number of electron 674.0000015 magnetization 0.0133580 augmentation part 200.1818877 magnetization 0.0069960 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.006307 electrons x Angstroem Tr[quadrupol] -14400.128448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.528159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33164E-02 rms(broyden)= 0.33161E-02 rms(prec ) = 0.34329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 13.5499 10.4802 2.8207 2.8207 1.8800 1.8800 1.9254 1.7721 1.2989 0.8008 0.8008 0.8708 0.8708 0.8230 0.5715 0.5715 0.6693 0.6044 0.5421 0.5421 0.0608 0.4092 0.4092 0.3642 0.3642 0.1664 0.1690 0.1825 0.1891 0.1973 0.3121 0.2972 0.2859 0.2712 0.2771 0.2241 0.2376 0.2499 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18033789 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399356.77411174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83120576 PAW double counting = 61896.98814355 -60276.12968170 entropy T*S EENTRO = 0.00152737 eigenvalues EBANDS = -2564.98656050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81734850 eV energy without entropy = -417.81887587 energy(sigma->0) = -417.81785762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7298 total energy-change (2. order) :-0.1090169E-02 (-0.2295073E-05) number of electron 674.0000015 magnetization 0.0013501 augmentation part 200.1819780 magnetization 0.0008632 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.003503 electrons x Angstroem Tr[quadrupol] -14400.161895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.303794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17751E-02 rms(broyden)= 0.17748E-02 rms(prec ) = 0.20232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 13.5678 10.8431 3.3421 2.6399 1.8679 1.8679 1.8625 1.8625 1.3003 1.0295 0.8103 0.8103 0.8286 0.8286 0.6138 0.6138 0.6763 0.6262 0.5245 0.5245 0.0592 0.4136 0.4136 0.4109 0.3683 0.3594 0.1664 0.1690 0.1824 0.1889 0.1979 0.3119 0.2958 0.2833 0.2703 0.2240 0.2535 0.2535 0.2449 0.2449 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95597347 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399357.45605217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83035931 PAW double counting = 61896.81371465 -60275.95466223 entropy T*S EENTRO = 0.00153534 eigenvalues EBANDS = -2564.08109791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81843866 eV energy without entropy = -417.81997400 energy(sigma->0) = -417.81895044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7133 total energy-change (2. order) :-0.8017615E-03 (-0.1826791E-05) number of electron 674.0000015 magnetization 0.0051204 augmentation part 200.1820470 magnetization 0.0058052 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.000589 electrons x Angstroem Tr[quadrupol] -14400.183657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.051111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12424E-02 rms(broyden)= 0.12420E-02 rms(prec ) = 0.14275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 13.4892 11.1476 3.4270 2.5597 1.8154 1.8154 1.8482 1.8118 1.8118 1.3000 0.8152 0.8152 0.7713 0.7713 0.8095 0.6829 0.6227 0.6227 0.5502 0.5502 0.0654 0.4881 0.4077 0.4077 0.3716 0.3672 0.3450 0.1664 0.1690 0.1819 0.1888 0.1966 0.3112 0.2956 0.2833 0.2705 0.2255 0.2512 0.2512 0.2377 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70329119 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399358.04916177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83029988 PAW double counting = 61896.75496672 -60275.89564436 entropy T*S EENTRO = 0.00152458 eigenvalues EBANDS = -2563.23630753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81924043 eV energy without entropy = -417.82076501 energy(sigma->0) = -417.81974862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6883 total energy-change (2. order) :-0.6390091E-03 (-0.1297601E-05) number of electron 674.0000015 magnetization -0.0040879 augmentation part 200.1819940 magnetization -0.0042527 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.001279 electrons x Angstroem Tr[quadrupol] -14400.193533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.076596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11731E-02 rms(broyden)= 0.11728E-02 rms(prec ) = 0.16394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 14.5367 11.0052 3.8531 2.5006 1.9186 1.9186 2.0669 2.0669 1.7638 1.2893 0.8343 0.8343 0.8435 0.8435 0.8003 0.7069 0.5599 0.5599 0.6042 0.5571 0.5571 0.0659 0.4575 0.4072 0.4072 0.3661 0.3661 0.1664 0.1691 0.1815 0.1887 0.1967 0.3217 0.3114 0.2955 0.2836 0.2706 0.2279 0.2377 0.2513 0.2513 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57558386 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399358.40590250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83074006 PAW double counting = 61896.72655263 -60275.86628796 entropy T*S EENTRO = 0.00153235 eigenvalues EBANDS = -2562.75388875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81987943 eV energy without entropy = -417.82141179 energy(sigma->0) = -417.82039022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5624 total energy-change (2. order) :-0.3408452E-03 (-0.5405105E-06) number of electron 674.0000015 magnetization -0.0091051 augmentation part 200.1819897 magnetization -0.0075230 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.002400 electrons x Angstroem Tr[quadrupol] -14400.213355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.122190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79513E-03 rms(broyden)= 0.79469E-03 rms(prec ) = 0.10428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 14.6315 10.9234 4.1030 2.4904 1.9366 1.9366 2.2362 1.9581 1.8207 1.2757 0.8473 0.8473 0.9753 0.7917 0.7917 0.7109 0.7109 0.5735 0.5735 0.5471 0.5471 0.5317 0.0658 0.4178 0.4178 0.3732 0.3647 0.3364 0.1664 0.1691 0.1814 0.1889 0.1967 0.3104 0.3104 0.2954 0.2217 0.2822 0.2708 0.2376 0.2512 0.2512 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52998953 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399358.85493320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83132425 PAW double counting = 61896.75712049 -60275.89695277 entropy T*S EENTRO = 0.00153340 eigenvalues EBANDS = -2562.26009285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82022028 eV energy without entropy = -417.82175368 energy(sigma->0) = -417.82073141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4359 total energy-change (2. order) :-0.1326917E-03 (-0.1796960E-06) number of electron 674.0000015 magnetization -0.0058053 augmentation part 200.1819166 magnetization -0.0033223 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.003127 electrons x Angstroem Tr[quadrupol] -14400.229460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.149916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66359E-03 rms(broyden)= 0.66309E-03 rms(prec ) = 0.78028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 11.3599 11.3599 4.1347 2.3515 2.3515 2.0568 1.8249 0.9234 0.9234 1.1429 1.1020 1.1020 0.7074 0.7074 0.6767 0.6376 0.6376 0.5969 0.5551 0.5551 0.0666 0.4676 0.4004 0.4004 0.3751 0.3614 0.1665 0.1682 0.1851 0.1988 0.2214 0.3108 0.3045 0.2878 0.2846 0.2707 0.2374 0.2453 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50226356 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399359.22041428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83192950 PAW double counting = 61896.77561323 -60275.91569651 entropy T*S EENTRO = 0.00153338 eigenvalues EBANDS = -2561.86737272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82035297 eV energy without entropy = -417.82188635 energy(sigma->0) = -417.82086410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.1102368E-03 (-0.1560667E-06) number of electron 674.0000015 magnetization 0.0026289 augmentation part 200.1818618 magnetization 0.0043097 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.003889 electrons x Angstroem Tr[quadrupol] -14400.240202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.198037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64382E-03 rms(broyden)= 0.64331E-03 rms(prec ) = 0.85703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 11.4495 11.4495 4.3735 2.4699 2.4699 2.0597 1.8895 0.9585 0.9585 1.1422 1.1422 1.1426 0.7199 0.7199 0.6771 0.6771 0.6745 0.6037 0.5613 0.5613 0.0653 0.4690 0.4481 0.3954 0.3745 0.3635 0.1665 0.1852 0.1987 0.1682 0.2125 0.3201 0.3078 0.3045 0.2877 0.2713 0.2807 0.2374 0.2487 0.2472 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45414204 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399359.50812380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83245710 PAW double counting = 61896.78034202 -60275.92070429 entropy T*S EENTRO = 0.00153084 eigenvalues EBANDS = -2561.53189799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82046321 eV energy without entropy = -417.82199405 energy(sigma->0) = -417.82097349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4529 total energy-change (2. order) :-0.6424250E-04 (-0.1641702E-06) number of electron 674.0000015 magnetization 0.0004820 augmentation part 200.1817565 magnetization 0.0002094 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.004359 electrons x Angstroem Tr[quadrupol] -14400.248237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.234983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51262E-03 rms(broyden)= 0.51198E-03 rms(prec ) = 0.71195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 11.7424 11.7424 4.5216 2.4878 2.4878 2.0664 1.8688 1.2178 1.1715 1.1715 0.9290 0.9290 0.7264 0.7264 0.7124 0.7124 0.6636 0.6186 0.5691 0.5691 0.0604 0.4810 0.4810 0.3912 0.3912 0.3694 0.3625 0.1681 0.1665 0.1852 0.1945 0.2107 0.3148 0.3070 0.2912 0.2818 0.2710 0.2369 0.2455 0.2491 0.2491 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41719622 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399359.75081192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83319624 PAW double counting = 61896.84315176 -60275.98342813 entropy T*S EENTRO = 0.00153045 eigenvalues EBANDS = -2561.25315295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82052745 eV energy without entropy = -417.82205790 energy(sigma->0) = -417.82103760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.4258872E-04 (-0.2888955E-07) number of electron 674.0000015 magnetization -0.0014325 augmentation part 200.1817919 magnetization -0.0012505 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.004691 electrons x Angstroem Tr[quadrupol] -14400.253702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.266889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29446E-03 rms(broyden)= 0.29336E-03 rms(prec ) = 0.40756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 11.6756 11.6756 4.9978 2.5603 2.5603 2.0614 1.8473 1.4086 0.9413 0.9413 1.1554 1.1554 1.0706 0.7119 0.7119 0.6750 0.6031 0.6031 0.6088 0.6088 0.5446 0.5446 0.0638 0.4625 0.3956 0.1665 0.1681 0.1856 0.1856 0.3758 0.3631 0.3354 0.2119 0.2241 0.3136 0.3078 0.2903 0.2808 0.2701 0.2489 0.2489 0.2455 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38529002 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399359.87947799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83329067 PAW double counting = 61896.80749293 -60275.94793251 entropy T*S EENTRO = 0.00153342 eigenvalues EBANDS = -2561.09255745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82057004 eV energy without entropy = -417.82210346 energy(sigma->0) = -417.82108118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) :-0.5012271E-04 (-0.4893094E-07) number of electron 674.0000015 magnetization -0.0029554 augmentation part 200.1818283 magnetization -0.0023632 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.004967 electrons x Angstroem Tr[quadrupol] -14400.259857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.297375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22254E-03 rms(broyden)= 0.22106E-03 rms(prec ) = 0.25090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 11.7582 11.7582 5.0751 2.8803 2.4558 2.1511 1.9401 1.6988 1.1850 1.1850 0.9379 0.9379 1.0943 0.7162 0.7162 0.6620 0.6620 0.6810 0.6133 0.5579 0.5579 0.5652 0.0622 0.4654 0.3891 0.3891 0.3634 0.3634 0.1661 0.1679 0.1796 0.1831 0.1870 0.2141 0.3128 0.3081 0.2919 0.2847 0.2718 0.2718 0.2380 0.2514 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35480356 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399360.02794028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83342065 PAW double counting = 61896.75974345 -60275.90022839 entropy T*S EENTRO = 0.00153308 eigenvalues EBANDS = -2560.91374311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82062016 eV energy without entropy = -417.82215325 energy(sigma->0) = -417.82113119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3988348E-04 (-0.4230639E-07) number of electron 674.0000015 magnetization -0.0000560 augmentation part 200.1818710 magnetization 0.0008119 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.005054 electrons x Angstroem Tr[quadrupol] -14400.261624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.317670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18100E-03 rms(broyden)= 0.17921E-03 rms(prec ) = 0.20185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2098 10.6332 8.7761 3.6226 3.0802 2.2916 2.1320 2.0599 1.5491 1.0781 1.0781 1.0284 0.7762 0.7762 0.6092 0.6092 0.6762 0.6251 0.6251 0.0769 0.4721 0.4721 0.4634 0.4544 0.1658 0.1674 0.1760 0.1934 0.3719 0.3617 0.3497 0.2092 0.3139 0.3038 0.2859 0.2724 0.2724 0.2372 0.2527 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33450884 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399360.08451139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83339687 PAW double counting = 61896.74242732 -60275.88301725 entropy T*S EENTRO = 0.00153395 eigenvalues EBANDS = -2560.83678927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82066005 eV energy without entropy = -417.82219400 energy(sigma->0) = -417.82117136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.7767216E-05 (-0.1704742E-07) number of electron 674.0000015 magnetization -0.0000560 augmentation part 200.1818710 magnetization 0.0008119 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.005096 electrons x Angstroem Tr[quadrupol] -14400.260911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.335492 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31668673 Ewald energy TEWEN = 349472.12115756 -Hartree energ DENC = -399360.10312269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83348756 PAW double counting = 61896.76579862 -60275.90634385 entropy T*S EENTRO = 0.00153244 eigenvalues EBANDS = -2560.80049750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82066781 eV energy without entropy = -417.82220025 energy(sigma->0) = -417.82117863 -------------------------------------------------------------------------------------------------------- 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 -73.8865 2 -73.8856 3 -73.8883 4 -73.8799 5 -73.8799 6 -73.8632 7 -73.8806 8 -73.8792 9 -73.8649 10 -73.8795 11 -73.8805 12 -73.8813 13 -73.8641 14 -73.8787 15 -73.8793 16 -73.8596 17 -74.4034 18 -74.3964 19 -74.4081 20 -74.3958 21 -74.4016 22 -74.3967 23 -74.3979 24 -74.3708 25 -74.4013 26 -74.4058 27 -74.3944 28 -74.3754 29 -74.4154 30 -74.4087 31 -74.3705 32 -74.4100 33 -74.3956 34 -74.3860 35 -74.4066 36 -74.3934 37 -74.3888 38 -74.3958 39 -74.3954 40 -74.3888 41 -74.3898 42 -74.4007 43 -74.3964 44 -74.3943 45 -74.3920 46 -74.3985 47 -74.3936 48 -74.3852 49 -73.9420 50 -73.8637 51 -74.2052 52 -73.8718 53 -73.8657 54 -73.8894 55 -73.8626 56 -73.9039 57 -73.8669 58 -73.8692 59 -73.8844 60 -73.8975 61 -73.8991 62 -73.8797 63 -73.9059 64 -73.8980 65 -41.1675 66 -40.8971 67 -39.8100 68 -40.6691 69 -77.7173 70 -77.1503 71 -76.1714 72 -76.2939 73 -94.5470 E-fermi : -0.2218 XC(G=0): -5.1719 alpha+bet : -5.3843 Fermi energy: -0.2217847978 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1743 1.00000 2 -22.2725 1.00000 3 -21.4747 1.00000 4 -20.6613 1.00000 5 -10.3165 1.00000 6 -9.8902 1.00000 7 -9.8356 1.00000 8 -9.5406 1.00000 9 -8.4740 1.00000 10 -8.0078 1.00000 11 -8.0015 1.00000 12 -7.9984 1.00000 13 -7.9968 1.00000 14 -7.9920 1.00000 15 -7.9912 1.00000 16 -7.4277 1.00000 17 -7.3276 1.00000 18 -7.3037 1.00000 19 -7.0867 1.00000 20 -7.0670 1.00000 21 -7.0628 1.00000 22 -6.9855 1.00000 23 -6.9259 1.00000 24 -6.9215 1.00000 25 -6.9205 1.00000 26 -6.9046 1.00000 27 -6.9021 1.00000 28 -6.9007 1.00000 29 -6.8988 1.00000 30 -6.8975 1.00000 31 -6.7505 1.00000 32 -6.4648 1.00000 33 -6.4591 1.00000 34 -6.4552 1.00000 35 -6.3588 1.00000 36 -6.3171 1.00000 37 -6.1721 1.00000 38 -6.1589 1.00000 39 -6.1581 1.00000 40 -6.1565 1.00000 41 -6.1552 1.00000 42 -6.1539 1.00000 43 -6.1521 1.00000 44 -6.1514 1.00000 45 -6.1504 1.00000 46 -6.1487 1.00000 47 -6.1475 1.00000 48 -6.1450 1.00000 49 -6.1431 1.00000 50 -6.1415 1.00000 51 -6.1386 1.00000 52 -6.0581 1.00000 53 -6.0523 1.00000 54 -6.0513 1.00000 55 -6.0176 1.00000 56 -6.0007 1.00000 57 -5.9926 1.00000 58 -5.9885 1.00000 59 -5.9870 1.00000 60 -5.9843 1.00000 61 -5.8682 1.00000 62 -5.8004 1.00000 63 -5.7968 1.00000 64 -5.7944 1.00000 65 -5.7902 1.00000 66 -5.7835 1.00000 67 -5.7190 1.00000 68 -5.6759 1.00000 69 -5.6703 1.00000 70 -5.6697 1.00000 71 -5.6657 1.00000 72 -5.6652 1.00000 73 -5.6343 1.00000 74 -5.3290 1.00000 75 -5.3203 1.00000 76 -5.3168 1.00000 77 -5.3153 1.00000 78 -5.3135 1.00000 79 -5.3117 1.00000 80 -5.2458 1.00000 81 -5.2222 1.00000 82 -5.2174 1.00000 83 -5.1717 1.00000 84 -5.1596 1.00000 85 -5.1573 1.00000 86 -5.1554 1.00000 87 -5.1534 1.00000 88 -5.1376 1.00000 89 -5.1215 1.00000 90 -5.1190 1.00000 91 -5.1179 1.00000 92 -5.1143 1.00000 93 -5.1092 1.00000 94 -5.1062 1.00000 95 -4.8651 1.00000 96 -4.7208 1.00000 97 -4.7084 1.00000 98 -4.7046 1.00000 99 -4.6979 1.00000 100 -4.6951 1.00000 101 -4.6795 1.00000 102 -4.6586 1.00000 103 -4.6580 1.00000 104 -4.6547 1.00000 105 -4.6510 1.00000 106 -4.6477 1.00000 107 -4.6456 1.00000 108 -4.6433 1.00000 109 -4.6399 1.00000 110 -4.6395 1.00000 111 -4.6357 1.00000 112 -4.6273 1.00000 113 -4.5895 1.00000 114 -4.5173 1.00000 115 -4.5140 1.00000 116 -4.5110 1.00000 117 -4.5074 1.00000 118 -4.5052 1.00000 119 -4.4491 1.00000 120 -4.2765 1.00000 121 -4.2336 1.00000 122 -4.2277 1.00000 123 -4.2256 1.00000 124 -4.2179 1.00000 125 -4.2152 1.00000 126 -4.2114 1.00000 127 -4.2093 1.00000 128 -4.2061 1.00000 129 -4.1580 1.00000 130 -4.1327 1.00000 131 -4.1276 1.00000 132 -4.1134 1.00000 133 -4.0789 1.00000 134 -4.0681 1.00000 135 -4.0615 1.00000 136 -4.0597 1.00000 137 -4.0551 1.00000 138 -4.0536 1.00000 139 -4.0251 1.00000 140 -3.9230 1.00000 141 -3.9153 1.00000 142 -3.9097 1.00000 143 -3.9080 1.00000 144 -3.9049 1.00000 145 -3.8987 1.00000 146 -3.8939 1.00000 147 -3.8934 1.00000 148 -3.8806 1.00000 149 -3.7866 1.00000 150 -3.7850 1.00000 151 -3.6849 1.00000 152 -3.6805 1.00000 153 -3.6780 1.00000 154 -3.6757 1.00000 155 -3.6710 1.00000 156 -3.6557 1.00000 157 -3.5995 1.00000 158 -3.5921 1.00000 159 -3.5886 1.00000 160 -3.4744 1.00000 161 -3.4365 1.00000 162 -3.4303 1.00000 163 -3.4281 1.00000 164 -3.4271 1.00000 165 -3.4232 1.00000 166 -3.4179 1.00000 167 -3.3569 1.00000 168 -3.3391 1.00000 169 -3.3288 1.00000 170 -3.3274 1.00000 171 -3.3192 1.00000 172 -3.3128 1.00000 173 -3.3075 1.00000 174 -3.3070 1.00000 175 -3.2607 1.00000 176 -3.2579 1.00000 177 -3.2446 1.00000 178 -3.2401 1.00000 179 -3.2369 1.00000 180 -3.2343 1.00000 181 -3.2313 1.00000 182 -3.2307 1.00000 183 -3.2285 1.00000 184 -3.2273 1.00000 185 -3.2257 1.00000 186 -3.2251 1.00000 187 -3.2220 1.00000 188 -3.2205 1.00000 189 -3.2193 1.00000 190 -3.2142 1.00000 191 -3.2125 1.00000 192 -3.2105 1.00000 193 -3.2084 1.00000 194 -3.1924 1.00000 195 -3.0993 1.00000 196 -3.0964 1.00000 197 -3.0893 1.00000 198 -3.0879 1.00000 199 -3.0844 1.00000 200 -3.0822 1.00000 201 -3.0400 1.00000 202 -3.0386 1.00000 203 -3.0279 1.00000 204 -3.0196 1.00000 205 -3.0149 1.00000 206 -2.9930 1.00000 207 -2.9759 1.00000 208 -2.9432 1.00000 209 -2.9372 1.00000 210 -2.9357 1.00000 211 -2.9214 1.00000 212 -2.9092 1.00000 213 -2.9070 1.00000 214 -2.9046 1.00000 215 -2.8922 1.00000 216 -2.8712 1.00000 217 -2.8257 1.00000 218 -2.5328 1.00000 219 -2.5280 1.00000 220 -2.5226 1.00000 221 -2.5223 1.00000 222 -2.5184 1.00000 223 -2.5116 1.00000 224 -2.4531 1.00000 225 -2.4523 1.00000 226 -2.4489 1.00000 227 -2.4481 1.00000 228 -2.4477 1.00000 229 -2.4447 1.00000 230 -2.4041 1.00000 231 -2.4009 1.00000 232 -2.3954 1.00000 233 -2.3506 1.00000 234 -2.3399 1.00000 235 -2.3136 1.00000 236 -2.2619 1.00000 237 -2.2602 1.00000 238 -2.2550 1.00000 239 -2.2484 1.00000 240 -2.2465 1.00000 241 -2.2451 1.00000 242 -2.2310 1.00000 243 -2.1641 1.00000 244 -2.1601 1.00000 245 -2.1571 1.00000 246 -2.1542 1.00000 247 -2.1278 1.00000 248 -2.0581 1.00000 249 -1.8840 1.00000 250 -1.8785 1.00000 251 -1.8746 1.00000 252 -1.8537 1.00000 253 -1.8526 1.00000 254 -1.8507 1.00000 255 -1.8187 1.00000 256 -1.8051 1.00000 257 -1.7994 1.00000 258 -1.7874 1.00000 259 -1.7755 1.00000 260 -1.7720 1.00000 261 -1.7703 1.00000 262 -1.7677 1.00000 263 -1.7464 1.00000 264 -1.7425 1.00000 265 -1.7398 1.00000 266 -1.7380 1.00000 267 -1.7347 1.00000 268 -1.7317 1.00000 269 -1.5825 1.00000 270 -1.5777 1.00000 271 -1.5763 1.00000 272 -1.5618 1.00000 273 -1.5486 1.00000 274 -1.5466 1.00000 275 -1.5154 1.00000 276 -1.5104 1.00000 277 -1.5009 1.00000 278 -1.4969 1.00000 279 -1.4917 1.00000 280 -1.4704 1.00000 281 -1.4512 1.00000 282 -1.4481 1.00000 283 -1.4417 1.00000 284 -1.4383 1.00000 285 -1.4333 1.00000 286 -1.4211 1.00000 287 -1.4127 1.00000 288 -1.2970 1.00000 289 -1.2961 1.00000 290 -1.2827 1.00000 291 -1.2798 1.00000 292 -1.2759 1.00000 293 -1.2739 1.00000 294 -1.2640 1.00000 295 -1.1849 1.00000 296 -1.1812 1.00000 297 -1.1694 1.00000 298 -0.9910 1.00000 299 -0.9853 1.00000 300 -0.9607 1.00000 301 -0.7920 1.00000 302 -0.7840 1.00000 303 -0.7628 1.00000 304 -0.7587 1.00000 305 -0.7561 1.00000 306 -0.7533 1.00000 307 -0.7042 1.00000 308 -0.7009 1.00000 309 -0.6768 1.00000 310 -0.5674 1.00000 311 -0.5620 1.00000 312 -0.5583 1.00000 313 -0.5513 1.00000 314 -0.5496 1.00000 315 -0.4838 1.00000 316 -0.4510 1.00000 317 -0.4404 1.00000 318 -0.3835 1.00002 319 -0.3609 1.00030 320 -0.3588 1.00037 321 -0.3514 1.00076 322 -0.2539 0.93773 323 -0.2436 0.83334 324 -0.2010 0.17997 325 -0.1976 0.13846 326 -0.1837 0.02030 327 -0.1817 0.00962 328 -0.1805 0.00375 329 -0.1792 -0.00210 330 -0.1778 -0.00758 331 -0.1750 -0.01714 332 -0.1724 -0.02378 333 -0.1717 -0.02536 334 -0.1688 -0.03028 335 -0.1490 -0.02956 336 -0.1302 -0.01325 337 -0.1276 -0.01145 338 -0.1250 -0.00978 339 0.0201 -0.00000 340 0.0292 -0.00000 341 0.0374 -0.00000 342 0.0434 -0.00000 343 0.0478 -0.00000 344 0.0537 -0.00000 345 0.0563 -0.00000 346 0.0568 -0.00000 347 0.0713 -0.00000 348 0.0730 -0.00000 349 0.0772 -0.00000 350 0.0804 -0.00000 351 0.0825 -0.00000 352 0.0858 -0.00000 353 0.2164 -0.00000 354 0.3441 -0.00000 355 0.3485 -0.00000 356 0.3599 -0.00000 357 0.3840 -0.00000 358 0.3844 -0.00000 359 0.3869 -0.00000 360 0.4779 -0.00000 361 0.7185 -0.00000 362 0.7227 -0.00000 363 0.7728 -0.00000 364 1.5364 0.00000 365 1.8343 0.00000 366 1.8369 0.00000 367 1.8388 0.00000 368 1.8408 0.00000 369 1.8423 0.00000 370 1.8425 0.00000 371 2.1055 0.00000 372 2.1108 0.00000 373 2.1445 0.00000 374 2.1480 0.00000 375 2.1618 0.00000 376 2.1705 0.00000 377 2.1771 0.00000 378 2.1881 0.00000 379 2.3192 0.00000 380 2.3604 0.00000 381 2.3641 0.00000 382 2.3745 0.00000 383 2.3800 0.00000 384 2.3868 0.00000 385 2.4202 0.00000 386 2.5088 0.00000 387 2.5149 0.00000 388 2.5471 0.00000 389 2.8466 0.00000 390 2.8529 0.00000 391 2.8603 0.00000 392 3.4556 0.00000 393 3.4785 0.00000 394 3.4826 0.00000 395 3.4903 0.00000 396 3.5071 0.00000 397 3.5884 0.00000 398 4.1569 0.00000 399 4.2688 0.00000 400 4.3503 0.00000 401 4.4496 0.00000 402 4.4736 0.00000 403 4.5407 0.00000 404 4.7193 0.00000 405 5.0866 0.00000 406 5.2285 0.00000 407 5.2950 0.00000 408 5.3134 0.00000 409 5.3253 0.00000 410 5.3557 0.00000 411 5.3656 0.00000 412 5.4032 0.00000 413 5.4802 0.00000 414 5.5201 0.00000 415 5.6894 0.00000 416 5.7701 0.00000 417 5.8445 0.00000 418 5.8632 0.00000 419 5.8757 0.00000 420 5.9094 0.00000 421 5.9676 0.00000 422 6.0309 0.00000 423 6.1086 0.00000 424 6.2529 0.00000 425 6.3089 0.00000 426 6.3734 0.00000 427 6.3893 0.00000 428 6.4238 0.00000 429 6.4377 0.00000 430 6.5357 0.00000 431 6.6562 0.00000 432 6.7914 0.00000 433 6.8039 0.00000 434 6.8505 0.00000 435 6.8674 0.00000 436 7.0010 0.00000 437 7.0103 0.00000 438 7.0627 0.00000 439 7.0988 0.00000 440 7.1494 0.00000 441 7.1653 0.00000 442 7.1962 0.00000 443 7.2320 0.00000 444 7.2571 0.00000 445 7.3044 0.00000 446 7.3466 0.00000 447 7.4401 0.00000 448 7.4672 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2724 1.00000 3 -21.4745 1.00000 4 -20.6612 1.00000 5 -10.3164 1.00000 6 -9.8887 1.00000 7 -9.5942 1.00000 8 -9.5396 1.00000 9 -8.9138 1.00000 10 -8.3073 1.00000 11 -8.3017 1.00000 12 -8.2340 1.00000 13 -7.6069 1.00000 14 -7.4299 1.00000 15 -7.4124 1.00000 16 -7.3752 1.00000 17 -7.2830 1.00000 18 -7.1086 1.00000 19 -7.0914 1.00000 20 -7.0791 1.00000 21 -7.0701 1.00000 22 -7.0600 1.00000 23 -6.9154 1.00000 24 -6.8962 1.00000 25 -6.8436 1.00000 26 -6.8144 1.00000 27 -6.7384 1.00000 28 -6.7342 1.00000 29 -6.6935 1.00000 30 -6.6729 1.00000 31 -6.6678 1.00000 32 -6.5656 1.00000 33 -6.5580 1.00000 34 -6.5274 1.00000 35 -6.4573 1.00000 36 -6.4539 1.00000 37 -6.4384 1.00000 38 -6.3644 1.00000 39 -6.3471 1.00000 40 -6.3364 1.00000 41 -6.3328 1.00000 42 -6.3173 1.00000 43 -6.3111 1.00000 44 -6.3047 1.00000 45 -6.2055 1.00000 46 -6.1966 1.00000 47 -6.1820 1.00000 48 -6.1424 1.00000 49 -6.0949 1.00000 50 -6.0916 1.00000 51 -6.0359 1.00000 52 -6.0272 1.00000 53 -6.0071 1.00000 54 -5.9963 1.00000 55 -5.9774 1.00000 56 -5.9697 1.00000 57 -5.9633 1.00000 58 -5.9429 1.00000 59 -5.9353 1.00000 60 -5.9330 1.00000 61 -5.9269 1.00000 62 -5.9224 1.00000 63 -5.9201 1.00000 64 -5.9176 1.00000 65 -5.8442 1.00000 66 -5.8356 1.00000 67 -5.7934 1.00000 68 -5.7619 1.00000 69 -5.7476 1.00000 70 -5.6957 1.00000 71 -5.6658 1.00000 72 -5.6408 1.00000 73 -5.5858 1.00000 74 -5.5750 1.00000 75 -5.5734 1.00000 76 -5.5376 1.00000 77 -5.5093 1.00000 78 -5.5045 1.00000 79 -5.3822 1.00000 80 -5.3789 1.00000 81 -5.2723 1.00000 82 -5.2632 1.00000 83 -5.2087 1.00000 84 -5.1998 1.00000 85 -5.1733 1.00000 86 -5.1518 1.00000 87 -5.1382 1.00000 88 -5.0588 1.00000 89 -5.0517 1.00000 90 -5.0353 1.00000 91 -5.0287 1.00000 92 -5.0054 1.00000 93 -4.9812 1.00000 94 -4.9698 1.00000 95 -4.9589 1.00000 96 -4.9220 1.00000 97 -4.8763 1.00000 98 -4.8601 1.00000 99 -4.8386 1.00000 100 -4.8007 1.00000 101 -4.7809 1.00000 102 -4.7599 1.00000 103 -4.7521 1.00000 104 -4.7283 1.00000 105 -4.7182 1.00000 106 -4.6942 1.00000 107 -4.6808 1.00000 108 -4.6519 1.00000 109 -4.6050 1.00000 110 -4.5952 1.00000 111 -4.5700 1.00000 112 -4.5503 1.00000 113 -4.5346 1.00000 114 -4.5264 1.00000 115 -4.4841 1.00000 116 -4.4750 1.00000 117 -4.4381 1.00000 118 -4.3483 1.00000 119 -4.3446 1.00000 120 -4.3365 1.00000 121 -4.3083 1.00000 122 -4.3013 1.00000 123 -4.2334 1.00000 124 -4.2285 1.00000 125 -4.2155 1.00000 126 -4.1459 1.00000 127 -4.1401 1.00000 128 -4.1366 1.00000 129 -4.1304 1.00000 130 -4.1057 1.00000 131 -4.0878 1.00000 132 -4.0367 1.00000 133 -4.0333 1.00000 134 -4.0314 1.00000 135 -4.0248 1.00000 136 -4.0150 1.00000 137 -3.9822 1.00000 138 -3.9671 1.00000 139 -3.9544 1.00000 140 -3.9358 1.00000 141 -3.9318 1.00000 142 -3.9072 1.00000 143 -3.9045 1.00000 144 -3.8718 1.00000 145 -3.8486 1.00000 146 -3.8253 1.00000 147 -3.7490 1.00000 148 -3.7398 1.00000 149 -3.7322 1.00000 150 -3.7270 1.00000 151 -3.7168 1.00000 152 -3.7145 1.00000 153 -3.6906 1.00000 154 -3.6545 1.00000 155 -3.6466 1.00000 156 -3.6241 1.00000 157 -3.6001 1.00000 158 -3.5942 1.00000 159 -3.5783 1.00000 160 -3.5715 1.00000 161 -3.5346 1.00000 162 -3.5316 1.00000 163 -3.5240 1.00000 164 -3.5165 1.00000 165 -3.5092 1.00000 166 -3.5009 1.00000 167 -3.4728 1.00000 168 -3.4681 1.00000 169 -3.4595 1.00000 170 -3.4478 1.00000 171 -3.4106 1.00000 172 -3.4052 1.00000 173 -3.3900 1.00000 174 -3.3767 1.00000 175 -3.3716 1.00000 176 -3.3610 1.00000 177 -3.3436 1.00000 178 -3.3379 1.00000 179 -3.3290 1.00000 180 -3.3203 1.00000 181 -3.3117 1.00000 182 -3.2654 1.00000 183 -3.2507 1.00000 184 -3.2334 1.00000 185 -3.2206 1.00000 186 -3.2090 1.00000 187 -3.2024 1.00000 188 -3.1863 1.00000 189 -3.1841 1.00000 190 -3.1710 1.00000 191 -3.1648 1.00000 192 -3.1616 1.00000 193 -3.1557 1.00000 194 -3.1366 1.00000 195 -3.1324 1.00000 196 -3.1226 1.00000 197 -3.1063 1.00000 198 -3.0776 1.00000 199 -3.0576 1.00000 200 -2.9825 1.00000 201 -2.9600 1.00000 202 -2.9445 1.00000 203 -2.9304 1.00000 204 -2.8826 1.00000 205 -2.8743 1.00000 206 -2.8603 1.00000 207 -2.8543 1.00000 208 -2.8434 1.00000 209 -2.8279 1.00000 210 -2.7555 1.00000 211 -2.7402 1.00000 212 -2.7351 1.00000 213 -2.7312 1.00000 214 -2.7247 1.00000 215 -2.5907 1.00000 216 -2.5835 1.00000 217 -2.5722 1.00000 218 -2.5677 1.00000 219 -2.5443 1.00000 220 -2.5340 1.00000 221 -2.4197 1.00000 222 -2.4068 1.00000 223 -2.4030 1.00000 224 -2.3992 1.00000 225 -2.3919 1.00000 226 -2.3891 1.00000 227 -2.3842 1.00000 228 -2.3783 1.00000 229 -2.3723 1.00000 230 -2.3691 1.00000 231 -2.3614 1.00000 232 -2.3259 1.00000 233 -2.3141 1.00000 234 -2.3006 1.00000 235 -2.2894 1.00000 236 -2.2818 1.00000 237 -2.2348 1.00000 238 -2.2025 1.00000 239 -2.1971 1.00000 240 -2.1867 1.00000 241 -2.1765 1.00000 242 -2.1439 1.00000 243 -2.1249 1.00000 244 -2.1071 1.00000 245 -2.0596 1.00000 246 -2.0157 1.00000 247 -1.9888 1.00000 248 -1.9832 1.00000 249 -1.9554 1.00000 250 -1.9394 1.00000 251 -1.9199 1.00000 252 -1.9177 1.00000 253 -1.8369 1.00000 254 -1.8261 1.00000 255 -1.8098 1.00000 256 -1.7967 1.00000 257 -1.7404 1.00000 258 -1.7314 1.00000 259 -1.6558 1.00000 260 -1.6264 1.00000 261 -1.6206 1.00000 262 -1.6111 1.00000 263 -1.6031 1.00000 264 -1.5903 1.00000 265 -1.5844 1.00000 266 -1.5477 1.00000 267 -1.5384 1.00000 268 -1.4538 1.00000 269 -1.4434 1.00000 270 -1.4214 1.00000 271 -1.4204 1.00000 272 -1.4137 1.00000 273 -1.3941 1.00000 274 -1.3663 1.00000 275 -1.3614 1.00000 276 -1.3384 1.00000 277 -1.3351 1.00000 278 -1.3281 1.00000 279 -1.3236 1.00000 280 -1.3193 1.00000 281 -1.2978 1.00000 282 -1.2816 1.00000 283 -1.2756 1.00000 284 -1.2536 1.00000 285 -1.2290 1.00000 286 -1.2229 1.00000 287 -1.2058 1.00000 288 -1.1755 1.00000 289 -1.1586 1.00000 290 -1.1271 1.00000 291 -1.1232 1.00000 292 -1.0793 1.00000 293 -1.0666 1.00000 294 -1.0643 1.00000 295 -1.0609 1.00000 296 -1.0450 1.00000 297 -1.0131 1.00000 298 -0.9086 1.00000 299 -0.8957 1.00000 300 -0.8733 1.00000 301 -0.8548 1.00000 302 -0.8435 1.00000 303 -0.8388 1.00000 304 -0.8196 1.00000 305 -0.7942 1.00000 306 -0.7760 1.00000 307 -0.7362 1.00000 308 -0.7247 1.00000 309 -0.7087 1.00000 310 -0.6694 1.00000 311 -0.6574 1.00000 312 -0.6551 1.00000 313 -0.6367 1.00000 314 -0.6054 1.00000 315 -0.5899 1.00000 316 -0.5876 1.00000 317 -0.5425 1.00000 318 -0.5371 1.00000 319 -0.5288 1.00000 320 -0.5200 1.00000 321 -0.4776 1.00000 322 -0.4726 1.00000 323 -0.4392 1.00000 324 -0.4288 1.00000 325 -0.4126 1.00000 326 -0.4079 1.00000 327 -0.4014 1.00000 328 -0.3948 1.00001 329 -0.3888 1.00001 330 -0.3613 1.00029 331 -0.3568 1.00045 332 -0.3455 1.00130 333 -0.3436 1.00154 334 -0.3307 1.00431 335 -0.3273 1.00550 336 -0.2786 1.03413 337 -0.2420 0.81371 338 -0.2180 0.43670 339 -0.2105 0.31430 340 -0.1959 0.12073 341 -0.1585 -0.03521 342 -0.1523 -0.03213 343 -0.1457 -0.02668 344 -0.1446 -0.02566 345 -0.1371 -0.01881 346 -0.1326 -0.01510 347 -0.1107 -0.00367 348 -0.1096 -0.00336 349 0.0102 -0.00000 350 0.0434 -0.00000 351 0.0452 -0.00000 352 0.0839 -0.00000 353 0.0930 -0.00000 354 0.1103 -0.00000 355 0.1211 -0.00000 356 0.1239 -0.00000 357 0.3159 -0.00000 358 0.4307 -0.00000 359 0.4487 -0.00000 360 0.4502 -0.00000 361 0.5521 -0.00000 362 0.5985 -0.00000 363 0.6265 -0.00000 364 0.6339 -0.00000 365 0.7242 -0.00000 366 1.2567 0.00000 367 1.3790 0.00000 368 1.3872 0.00000 369 1.4368 0.00000 370 1.5442 0.00000 371 1.5754 0.00000 372 1.6676 0.00000 373 1.7131 0.00000 374 1.7547 0.00000 375 1.7574 0.00000 376 1.8531 0.00000 377 1.9699 0.00000 378 2.0773 0.00000 379 2.0896 0.00000 380 2.2591 0.00000 381 2.2708 0.00000 382 2.7278 0.00000 383 2.7541 0.00000 384 2.7728 0.00000 385 2.7999 0.00000 386 2.9466 0.00000 387 3.0756 0.00000 388 3.2997 0.00000 389 3.3015 0.00000 390 3.3336 0.00000 391 3.3583 0.00000 392 3.7572 0.00000 393 3.7953 0.00000 394 3.8758 0.00000 395 3.9495 0.00000 396 4.0238 0.00000 397 4.0753 0.00000 398 4.1031 0.00000 399 4.2255 0.00000 400 4.2447 0.00000 401 4.6160 0.00000 402 4.9360 0.00000 403 5.0310 0.00000 404 5.0369 0.00000 405 5.1308 0.00000 406 5.2016 0.00000 407 5.2494 0.00000 408 5.3219 0.00000 409 5.3667 0.00000 410 5.3941 0.00000 411 5.4457 0.00000 412 5.5112 0.00000 413 5.5849 0.00000 414 5.6834 0.00000 415 5.7335 0.00000 416 5.7519 0.00000 417 5.8649 0.00000 418 5.8826 0.00000 419 5.9236 0.00000 420 5.9560 0.00000 421 5.9684 0.00000 422 5.9726 0.00000 423 5.9844 0.00000 424 6.0279 0.00000 425 6.0530 0.00000 426 6.1050 0.00000 427 6.1661 0.00000 428 6.2355 0.00000 429 6.3314 0.00000 430 6.4211 0.00000 431 6.4844 0.00000 432 6.5085 0.00000 433 6.5935 0.00000 434 6.6799 0.00000 435 6.7068 0.00000 436 6.7394 0.00000 437 6.7707 0.00000 438 6.7745 0.00000 439 6.7941 0.00000 440 6.8322 0.00000 441 6.8624 0.00000 442 6.8987 0.00000 443 6.9210 0.00000 444 6.9638 0.00000 445 6.9956 0.00000 446 7.1401 0.00000 447 7.2442 0.00000 448 7.2860 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2725 1.00000 3 -21.4745 1.00000 4 -20.6612 1.00000 5 -10.3164 1.00000 6 -9.8887 1.00000 7 -9.5938 1.00000 8 -9.5399 1.00000 9 -8.9141 1.00000 10 -8.3072 1.00000 11 -8.3014 1.00000 12 -8.2340 1.00000 13 -7.6053 1.00000 14 -7.4317 1.00000 15 -7.4115 1.00000 16 -7.3775 1.00000 17 -7.2857 1.00000 18 -7.1094 1.00000 19 -7.0916 1.00000 20 -7.0797 1.00000 21 -7.0689 1.00000 22 -7.0592 1.00000 23 -6.9108 1.00000 24 -6.8957 1.00000 25 -6.8440 1.00000 26 -6.8141 1.00000 27 -6.7388 1.00000 28 -6.7340 1.00000 29 -6.6929 1.00000 30 -6.6724 1.00000 31 -6.6676 1.00000 32 -6.5661 1.00000 33 -6.5590 1.00000 34 -6.5298 1.00000 35 -6.4578 1.00000 36 -6.4530 1.00000 37 -6.4419 1.00000 38 -6.3638 1.00000 39 -6.3483 1.00000 40 -6.3364 1.00000 41 -6.3324 1.00000 42 -6.3176 1.00000 43 -6.3111 1.00000 44 -6.3049 1.00000 45 -6.2073 1.00000 46 -6.1961 1.00000 47 -6.1831 1.00000 48 -6.1415 1.00000 49 -6.0917 1.00000 50 -6.0883 1.00000 51 -6.0355 1.00000 52 -6.0256 1.00000 53 -6.0061 1.00000 54 -5.9962 1.00000 55 -5.9777 1.00000 56 -5.9696 1.00000 57 -5.9625 1.00000 58 -5.9456 1.00000 59 -5.9341 1.00000 60 -5.9318 1.00000 61 -5.9255 1.00000 62 -5.9218 1.00000 63 -5.9188 1.00000 64 -5.9150 1.00000 65 -5.8451 1.00000 66 -5.8336 1.00000 67 -5.8023 1.00000 68 -5.7623 1.00000 69 -5.7488 1.00000 70 -5.6960 1.00000 71 -5.6646 1.00000 72 -5.6401 1.00000 73 -5.5853 1.00000 74 -5.5742 1.00000 75 -5.5720 1.00000 76 -5.5353 1.00000 77 -5.5107 1.00000 78 -5.5061 1.00000 79 -5.3834 1.00000 80 -5.3790 1.00000 81 -5.2706 1.00000 82 -5.2648 1.00000 83 -5.2040 1.00000 84 -5.1992 1.00000 85 -5.1699 1.00000 86 -5.1515 1.00000 87 -5.1461 1.00000 88 -5.0602 1.00000 89 -5.0519 1.00000 90 -5.0369 1.00000 91 -5.0287 1.00000 92 -4.9933 1.00000 93 -4.9823 1.00000 94 -4.9614 1.00000 95 -4.9582 1.00000 96 -4.9446 1.00000 97 -4.8670 1.00000 98 -4.8593 1.00000 99 -4.8332 1.00000 100 -4.8018 1.00000 101 -4.7918 1.00000 102 -4.7617 1.00000 103 -4.7493 1.00000 104 -4.7255 1.00000 105 -4.7208 1.00000 106 -4.7029 1.00000 107 -4.6813 1.00000 108 -4.6369 1.00000 109 -4.6027 1.00000 110 -4.5972 1.00000 111 -4.5713 1.00000 112 -4.5625 1.00000 113 -4.5373 1.00000 114 -4.5240 1.00000 115 -4.4851 1.00000 116 -4.4757 1.00000 117 -4.4379 1.00000 118 -4.3495 1.00000 119 -4.3446 1.00000 120 -4.3368 1.00000 121 -4.3092 1.00000 122 -4.2969 1.00000 123 -4.2442 1.00000 124 -4.2272 1.00000 125 -4.2042 1.00000 126 -4.1464 1.00000 127 -4.1401 1.00000 128 -4.1351 1.00000 129 -4.1165 1.00000 130 -4.1042 1.00000 131 -4.0948 1.00000 132 -4.0374 1.00000 133 -4.0338 1.00000 134 -4.0315 1.00000 135 -4.0263 1.00000 136 -4.0125 1.00000 137 -3.9778 1.00000 138 -3.9675 1.00000 139 -3.9543 1.00000 140 -3.9409 1.00000 141 -3.9270 1.00000 142 -3.9094 1.00000 143 -3.9002 1.00000 144 -3.8636 1.00000 145 -3.8457 1.00000 146 -3.8359 1.00000 147 -3.7470 1.00000 148 -3.7405 1.00000 149 -3.7302 1.00000 150 -3.7270 1.00000 151 -3.7172 1.00000 152 -3.7150 1.00000 153 -3.6887 1.00000 154 -3.6517 1.00000 155 -3.6469 1.00000 156 -3.6253 1.00000 157 -3.6016 1.00000 158 -3.5961 1.00000 159 -3.5793 1.00000 160 -3.5711 1.00000 161 -3.5388 1.00000 162 -3.5324 1.00000 163 -3.5263 1.00000 164 -3.5160 1.00000 165 -3.5116 1.00000 166 -3.5010 1.00000 167 -3.4824 1.00000 168 -3.4763 1.00000 169 -3.4609 1.00000 170 -3.4420 1.00000 171 -3.4111 1.00000 172 -3.4066 1.00000 173 -3.3845 1.00000 174 -3.3766 1.00000 175 -3.3730 1.00000 176 -3.3640 1.00000 177 -3.3469 1.00000 178 -3.3436 1.00000 179 -3.3301 1.00000 180 -3.3214 1.00000 181 -3.3142 1.00000 182 -3.2638 1.00000 183 -3.2520 1.00000 184 -3.2339 1.00000 185 -3.2176 1.00000 186 -3.2130 1.00000 187 -3.2028 1.00000 188 -3.1872 1.00000 189 -3.1837 1.00000 190 -3.1667 1.00000 191 -3.1617 1.00000 192 -3.1573 1.00000 193 -3.1501 1.00000 194 -3.1364 1.00000 195 -3.1330 1.00000 196 -3.1218 1.00000 197 -3.1108 1.00000 198 -3.0761 1.00000 199 -3.0571 1.00000 200 -2.9761 1.00000 201 -2.9590 1.00000 202 -2.9515 1.00000 203 -2.9325 1.00000 204 -2.8855 1.00000 205 -2.8725 1.00000 206 -2.8669 1.00000 207 -2.8498 1.00000 208 -2.8455 1.00000 209 -2.8163 1.00000 210 -2.7554 1.00000 211 -2.7379 1.00000 212 -2.7332 1.00000 213 -2.7296 1.00000 214 -2.7255 1.00000 215 -2.5923 1.00000 216 -2.5835 1.00000 217 -2.5716 1.00000 218 -2.5698 1.00000 219 -2.5529 1.00000 220 -2.5321 1.00000 221 -2.4171 1.00000 222 -2.4119 1.00000 223 -2.4059 1.00000 224 -2.3980 1.00000 225 -2.3926 1.00000 226 -2.3894 1.00000 227 -2.3842 1.00000 228 -2.3816 1.00000 229 -2.3787 1.00000 230 -2.3668 1.00000 231 -2.3547 1.00000 232 -2.3278 1.00000 233 -2.3140 1.00000 234 -2.2971 1.00000 235 -2.2876 1.00000 236 -2.2804 1.00000 237 -2.2349 1.00000 238 -2.1972 1.00000 239 -2.1919 1.00000 240 -2.1905 1.00000 241 -2.1856 1.00000 242 -2.1397 1.00000 243 -2.1213 1.00000 244 -2.1048 1.00000 245 -2.0559 1.00000 246 -2.0176 1.00000 247 -1.9908 1.00000 248 -1.9845 1.00000 249 -1.9519 1.00000 250 -1.9396 1.00000 251 -1.9216 1.00000 252 -1.9151 1.00000 253 -1.8343 1.00000 254 -1.8288 1.00000 255 -1.8126 1.00000 256 -1.7971 1.00000 257 -1.7374 1.00000 258 -1.7318 1.00000 259 -1.6525 1.00000 260 -1.6330 1.00000 261 -1.6217 1.00000 262 -1.6079 1.00000 263 -1.6016 1.00000 264 -1.5887 1.00000 265 -1.5848 1.00000 266 -1.5478 1.00000 267 -1.5388 1.00000 268 -1.4548 1.00000 269 -1.4417 1.00000 270 -1.4228 1.00000 271 -1.4196 1.00000 272 -1.4144 1.00000 273 -1.3965 1.00000 274 -1.3654 1.00000 275 -1.3595 1.00000 276 -1.3419 1.00000 277 -1.3358 1.00000 278 -1.3279 1.00000 279 -1.3216 1.00000 280 -1.3181 1.00000 281 -1.2985 1.00000 282 -1.2819 1.00000 283 -1.2792 1.00000 284 -1.2517 1.00000 285 -1.2294 1.00000 286 -1.2220 1.00000 287 -1.2081 1.00000 288 -1.1780 1.00000 289 -1.1531 1.00000 290 -1.1268 1.00000 291 -1.1235 1.00000 292 -1.0789 1.00000 293 -1.0660 1.00000 294 -1.0629 1.00000 295 -1.0604 1.00000 296 -1.0454 1.00000 297 -1.0156 1.00000 298 -0.9087 1.00000 299 -0.8955 1.00000 300 -0.8691 1.00000 301 -0.8556 1.00000 302 -0.8415 1.00000 303 -0.8400 1.00000 304 -0.8211 1.00000 305 -0.7953 1.00000 306 -0.7753 1.00000 307 -0.7399 1.00000 308 -0.7260 1.00000 309 -0.7079 1.00000 310 -0.6703 1.00000 311 -0.6563 1.00000 312 -0.6554 1.00000 313 -0.6359 1.00000 314 -0.6059 1.00000 315 -0.5914 1.00000 316 -0.5856 1.00000 317 -0.5410 1.00000 318 -0.5372 1.00000 319 -0.5290 1.00000 320 -0.5227 1.00000 321 -0.4783 1.00000 322 -0.4717 1.00000 323 -0.4382 1.00000 324 -0.4328 1.00000 325 -0.4125 1.00000 326 -0.4083 1.00000 327 -0.4016 1.00000 328 -0.3944 1.00001 329 -0.3896 1.00001 330 -0.3597 1.00034 331 -0.3554 1.00052 332 -0.3460 1.00124 333 -0.3442 1.00145 334 -0.3295 1.00470 335 -0.3241 1.00687 336 -0.2775 1.03329 337 -0.2394 0.77841 338 -0.2157 0.39714 339 -0.2089 0.29005 340 -0.1944 0.10466 341 -0.1573 -0.03488 342 -0.1515 -0.03157 343 -0.1447 -0.02576 344 -0.1423 -0.02358 345 -0.1383 -0.01987 346 -0.1318 -0.01445 347 -0.1115 -0.00390 348 -0.1089 -0.00318 349 0.0111 -0.00000 350 0.0435 -0.00000 351 0.0449 -0.00000 352 0.0812 -0.00000 353 0.0911 -0.00000 354 0.1084 -0.00000 355 0.1207 -0.00000 356 0.1227 -0.00000 357 0.3190 -0.00000 358 0.4313 -0.00000 359 0.4482 -0.00000 360 0.4504 -0.00000 361 0.5503 -0.00000 362 0.5991 -0.00000 363 0.6258 -0.00000 364 0.6363 -0.00000 365 0.7255 -0.00000 366 1.2541 0.00000 367 1.3797 0.00000 368 1.3876 0.00000 369 1.4416 0.00000 370 1.5398 0.00000 371 1.5751 0.00000 372 1.6626 0.00000 373 1.7145 0.00000 374 1.7548 0.00000 375 1.7572 0.00000 376 1.8501 0.00000 377 1.9736 0.00000 378 2.0786 0.00000 379 2.0858 0.00000 380 2.2612 0.00000 381 2.2667 0.00000 382 2.7296 0.00000 383 2.7568 0.00000 384 2.7643 0.00000 385 2.8049 0.00000 386 2.9537 0.00000 387 3.0546 0.00000 388 3.3002 0.00000 389 3.3019 0.00000 390 3.3330 0.00000 391 3.3609 0.00000 392 3.7509 0.00000 393 3.7953 0.00000 394 3.9082 0.00000 395 3.9439 0.00000 396 4.0069 0.00000 397 4.0744 0.00000 398 4.1174 0.00000 399 4.2279 0.00000 400 4.2408 0.00000 401 4.5920 0.00000 402 4.9847 0.00000 403 5.0311 0.00000 404 5.0350 0.00000 405 5.0717 0.00000 406 5.2034 0.00000 407 5.2356 0.00000 408 5.3390 0.00000 409 5.3927 0.00000 410 5.4195 0.00000 411 5.4454 0.00000 412 5.5083 0.00000 413 5.5971 0.00000 414 5.7077 0.00000 415 5.7214 0.00000 416 5.7837 0.00000 417 5.8351 0.00000 418 5.8984 0.00000 419 5.9443 0.00000 420 5.9615 0.00000 421 5.9661 0.00000 422 5.9789 0.00000 423 5.9890 0.00000 424 6.0145 0.00000 425 6.0332 0.00000 426 6.0752 0.00000 427 6.1212 0.00000 428 6.1986 0.00000 429 6.3111 0.00000 430 6.4362 0.00000 431 6.4683 0.00000 432 6.5183 0.00000 433 6.5677 0.00000 434 6.6611 0.00000 435 6.6980 0.00000 436 6.7416 0.00000 437 6.7600 0.00000 438 6.7817 0.00000 439 6.8089 0.00000 440 6.8428 0.00000 441 6.8569 0.00000 442 6.9188 0.00000 443 6.9306 0.00000 444 6.9693 0.00000 445 7.0344 0.00000 446 7.1312 0.00000 447 7.2006 0.00000 448 7.2375 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2724 1.00000 3 -21.4745 1.00000 4 -20.6612 1.00000 5 -10.3164 1.00000 6 -9.8888 1.00000 7 -9.5940 1.00000 8 -9.5398 1.00000 9 -8.9146 1.00000 10 -8.3046 1.00000 11 -8.3020 1.00000 12 -8.2345 1.00000 13 -7.6096 1.00000 14 -7.4246 1.00000 15 -7.4133 1.00000 16 -7.3744 1.00000 17 -7.2843 1.00000 18 -7.1090 1.00000 19 -7.0940 1.00000 20 -7.0789 1.00000 21 -7.0754 1.00000 22 -7.0580 1.00000 23 -6.9207 1.00000 24 -6.8925 1.00000 25 -6.8444 1.00000 26 -6.8136 1.00000 27 -6.7373 1.00000 28 -6.7361 1.00000 29 -6.6927 1.00000 30 -6.6709 1.00000 31 -6.6640 1.00000 32 -6.5664 1.00000 33 -6.5617 1.00000 34 -6.5270 1.00000 35 -6.4555 1.00000 36 -6.4545 1.00000 37 -6.4400 1.00000 38 -6.3636 1.00000 39 -6.3441 1.00000 40 -6.3378 1.00000 41 -6.3344 1.00000 42 -6.3174 1.00000 43 -6.3118 1.00000 44 -6.3098 1.00000 45 -6.2027 1.00000 46 -6.1996 1.00000 47 -6.1816 1.00000 48 -6.1398 1.00000 49 -6.0964 1.00000 50 -6.0890 1.00000 51 -6.0263 1.00000 52 -6.0231 1.00000 53 -6.0077 1.00000 54 -5.9936 1.00000 55 -5.9771 1.00000 56 -5.9704 1.00000 57 -5.9557 1.00000 58 -5.9459 1.00000 59 -5.9413 1.00000 60 -5.9314 1.00000 61 -5.9270 1.00000 62 -5.9204 1.00000 63 -5.9185 1.00000 64 -5.9176 1.00000 65 -5.8447 1.00000 66 -5.8359 1.00000 67 -5.7939 1.00000 68 -5.7610 1.00000 69 -5.7511 1.00000 70 -5.6990 1.00000 71 -5.6665 1.00000 72 -5.6374 1.00000 73 -5.5852 1.00000 74 -5.5743 1.00000 75 -5.5716 1.00000 76 -5.5336 1.00000 77 -5.5125 1.00000 78 -5.5067 1.00000 79 -5.3792 1.00000 80 -5.3777 1.00000 81 -5.2695 1.00000 82 -5.2631 1.00000 83 -5.2243 1.00000 84 -5.2031 1.00000 85 -5.1687 1.00000 86 -5.1521 1.00000 87 -5.1388 1.00000 88 -5.0641 1.00000 89 -5.0510 1.00000 90 -5.0383 1.00000 91 -5.0323 1.00000 92 -4.9986 1.00000 93 -4.9844 1.00000 94 -4.9655 1.00000 95 -4.9561 1.00000 96 -4.9220 1.00000 97 -4.8887 1.00000 98 -4.8625 1.00000 99 -4.8320 1.00000 100 -4.8021 1.00000 101 -4.7643 1.00000 102 -4.7591 1.00000 103 -4.7475 1.00000 104 -4.7231 1.00000 105 -4.7194 1.00000 106 -4.6941 1.00000 107 -4.6822 1.00000 108 -4.6531 1.00000 109 -4.6042 1.00000 110 -4.5943 1.00000 111 -4.5730 1.00000 112 -4.5713 1.00000 113 -4.5372 1.00000 114 -4.5233 1.00000 115 -4.4859 1.00000 116 -4.4731 1.00000 117 -4.4335 1.00000 118 -4.3554 1.00000 119 -4.3468 1.00000 120 -4.3424 1.00000 121 -4.3058 1.00000 122 -4.2943 1.00000 123 -4.2536 1.00000 124 -4.2223 1.00000 125 -4.1903 1.00000 126 -4.1481 1.00000 127 -4.1358 1.00000 128 -4.1314 1.00000 129 -4.1196 1.00000 130 -4.1061 1.00000 131 -4.0917 1.00000 132 -4.0337 1.00000 133 -4.0318 1.00000 134 -4.0263 1.00000 135 -4.0230 1.00000 136 -4.0160 1.00000 137 -3.9680 1.00000 138 -3.9650 1.00000 139 -3.9587 1.00000 140 -3.9442 1.00000 141 -3.9325 1.00000 142 -3.9136 1.00000 143 -3.9089 1.00000 144 -3.8725 1.00000 145 -3.8529 1.00000 146 -3.8325 1.00000 147 -3.7470 1.00000 148 -3.7372 1.00000 149 -3.7305 1.00000 150 -3.7249 1.00000 151 -3.7160 1.00000 152 -3.7135 1.00000 153 -3.6890 1.00000 154 -3.6462 1.00000 155 -3.6429 1.00000 156 -3.6246 1.00000 157 -3.6059 1.00000 158 -3.6020 1.00000 159 -3.5778 1.00000 160 -3.5698 1.00000 161 -3.5435 1.00000 162 -3.5345 1.00000 163 -3.5305 1.00000 164 -3.5193 1.00000 165 -3.5122 1.00000 166 -3.5067 1.00000 167 -3.4882 1.00000 168 -3.4819 1.00000 169 -3.4612 1.00000 170 -3.4531 1.00000 171 -3.4132 1.00000 172 -3.4066 1.00000 173 -3.3853 1.00000 174 -3.3789 1.00000 175 -3.3710 1.00000 176 -3.3605 1.00000 177 -3.3519 1.00000 178 -3.3468 1.00000 179 -3.3333 1.00000 180 -3.3216 1.00000 181 -3.3128 1.00000 182 -3.2621 1.00000 183 -3.2537 1.00000 184 -3.2361 1.00000 185 -3.2131 1.00000 186 -3.2057 1.00000 187 -3.2020 1.00000 188 -3.1881 1.00000 189 -3.1739 1.00000 190 -3.1680 1.00000 191 -3.1621 1.00000 192 -3.1504 1.00000 193 -3.1411 1.00000 194 -3.1317 1.00000 195 -3.1269 1.00000 196 -3.1218 1.00000 197 -3.1096 1.00000 198 -3.0840 1.00000 199 -3.0566 1.00000 200 -2.9661 1.00000 201 -2.9632 1.00000 202 -2.9480 1.00000 203 -2.9314 1.00000 204 -2.8844 1.00000 205 -2.8761 1.00000 206 -2.8685 1.00000 207 -2.8477 1.00000 208 -2.8399 1.00000 209 -2.8267 1.00000 210 -2.7568 1.00000 211 -2.7426 1.00000 212 -2.7359 1.00000 213 -2.7335 1.00000 214 -2.7249 1.00000 215 -2.5925 1.00000 216 -2.5871 1.00000 217 -2.5706 1.00000 218 -2.5661 1.00000 219 -2.5603 1.00000 220 -2.5206 1.00000 221 -2.4235 1.00000 222 -2.4117 1.00000 223 -2.4015 1.00000 224 -2.3959 1.00000 225 -2.3900 1.00000 226 -2.3871 1.00000 227 -2.3855 1.00000 228 -2.3817 1.00000 229 -2.3766 1.00000 230 -2.3684 1.00000 231 -2.3518 1.00000 232 -2.3291 1.00000 233 -2.3117 1.00000 234 -2.2946 1.00000 235 -2.2876 1.00000 236 -2.2778 1.00000 237 -2.2328 1.00000 238 -2.1995 1.00000 239 -2.1947 1.00000 240 -2.1864 1.00000 241 -2.1858 1.00000 242 -2.1379 1.00000 243 -2.1214 1.00000 244 -2.1105 1.00000 245 -2.0522 1.00000 246 -2.0189 1.00000 247 -1.9904 1.00000 248 -1.9845 1.00000 249 -1.9434 1.00000 250 -1.9366 1.00000 251 -1.9285 1.00000 252 -1.9167 1.00000 253 -1.8340 1.00000 254 -1.8278 1.00000 255 -1.8107 1.00000 256 -1.7997 1.00000 257 -1.7371 1.00000 258 -1.7291 1.00000 259 -1.6514 1.00000 260 -1.6331 1.00000 261 -1.6266 1.00000 262 -1.6079 1.00000 263 -1.6018 1.00000 264 -1.5889 1.00000 265 -1.5836 1.00000 266 -1.5513 1.00000 267 -1.5389 1.00000 268 -1.4522 1.00000 269 -1.4428 1.00000 270 -1.4270 1.00000 271 -1.4194 1.00000 272 -1.4163 1.00000 273 -1.4024 1.00000 274 -1.3627 1.00000 275 -1.3583 1.00000 276 -1.3419 1.00000 277 -1.3314 1.00000 278 -1.3275 1.00000 279 -1.3216 1.00000 280 -1.3166 1.00000 281 -1.2936 1.00000 282 -1.2838 1.00000 283 -1.2790 1.00000 284 -1.2521 1.00000 285 -1.2297 1.00000 286 -1.2205 1.00000 287 -1.2076 1.00000 288 -1.1781 1.00000 289 -1.1594 1.00000 290 -1.1260 1.00000 291 -1.1238 1.00000 292 -1.0786 1.00000 293 -1.0663 1.00000 294 -1.0626 1.00000 295 -1.0593 1.00000 296 -1.0451 1.00000 297 -1.0145 1.00000 298 -0.9082 1.00000 299 -0.8966 1.00000 300 -0.8752 1.00000 301 -0.8550 1.00000 302 -0.8426 1.00000 303 -0.8393 1.00000 304 -0.8137 1.00000 305 -0.7946 1.00000 306 -0.7767 1.00000 307 -0.7388 1.00000 308 -0.7244 1.00000 309 -0.7074 1.00000 310 -0.6699 1.00000 311 -0.6557 1.00000 312 -0.6548 1.00000 313 -0.6373 1.00000 314 -0.6066 1.00000 315 -0.5914 1.00000 316 -0.5888 1.00000 317 -0.5401 1.00000 318 -0.5357 1.00000 319 -0.5316 1.00000 320 -0.5232 1.00000 321 -0.4783 1.00000 322 -0.4724 1.00000 323 -0.4398 1.00000 324 -0.4308 1.00000 325 -0.4171 1.00000 326 -0.4090 1.00000 327 -0.4054 1.00000 328 -0.3923 1.00001 329 -0.3876 1.00001 330 -0.3584 1.00039 331 -0.3549 1.00054 332 -0.3446 1.00140 333 -0.3440 1.00148 334 -0.3290 1.00488 335 -0.3239 1.00697 336 -0.2801 1.03487 337 -0.2355 0.72217 338 -0.2138 0.36690 339 -0.2036 0.21384 340 -0.1959 0.12014 341 -0.1557 -0.03421 342 -0.1464 -0.02729 343 -0.1431 -0.02426 344 -0.1411 -0.02247 345 -0.1354 -0.01738 346 -0.1282 -0.01183 347 -0.1116 -0.00391 348 -0.1085 -0.00309 349 0.0155 -0.00000 350 0.0446 -0.00000 351 0.0496 -0.00000 352 0.0739 -0.00000 353 0.0879 -0.00000 354 0.1036 -0.00000 355 0.1187 -0.00000 356 0.1207 -0.00000 357 0.3165 -0.00000 358 0.4365 -0.00000 359 0.4491 -0.00000 360 0.4500 -0.00000 361 0.5478 -0.00000 362 0.5923 -0.00000 363 0.6267 -0.00000 364 0.6349 -0.00000 365 0.7227 -0.00000 366 1.2559 0.00000 367 1.3822 0.00000 368 1.3881 0.00000 369 1.4382 0.00000 370 1.5125 0.00000 371 1.5881 0.00000 372 1.6708 0.00000 373 1.7170 0.00000 374 1.7538 0.00000 375 1.7565 0.00000 376 1.8614 0.00000 377 1.9695 0.00000 378 2.0764 0.00000 379 2.0820 0.00000 380 2.2596 0.00000 381 2.2648 0.00000 382 2.7289 0.00000 383 2.7536 0.00000 384 2.7688 0.00000 385 2.8005 0.00000 386 2.9369 0.00000 387 3.0748 0.00000 388 3.3007 0.00000 389 3.3038 0.00000 390 3.3287 0.00000 391 3.3583 0.00000 392 3.7542 0.00000 393 3.8088 0.00000 394 3.8761 0.00000 395 3.9307 0.00000 396 4.0334 0.00000 397 4.0729 0.00000 398 4.0991 0.00000 399 4.2250 0.00000 400 4.2545 0.00000 401 4.6090 0.00000 402 4.9237 0.00000 403 5.0287 0.00000 404 5.0378 0.00000 405 5.1425 0.00000 406 5.2118 0.00000 407 5.2704 0.00000 408 5.3448 0.00000 409 5.3888 0.00000 410 5.4137 0.00000 411 5.4583 0.00000 412 5.5008 0.00000 413 5.5536 0.00000 414 5.6818 0.00000 415 5.7388 0.00000 416 5.7804 0.00000 417 5.8271 0.00000 418 5.8713 0.00000 419 5.9108 0.00000 420 5.9548 0.00000 421 5.9668 0.00000 422 5.9724 0.00000 423 5.9844 0.00000 424 5.9924 0.00000 425 6.0146 0.00000 426 6.0952 0.00000 427 6.1525 0.00000 428 6.2263 0.00000 429 6.2973 0.00000 430 6.4203 0.00000 431 6.4610 0.00000 432 6.5718 0.00000 433 6.6261 0.00000 434 6.6511 0.00000 435 6.6939 0.00000 436 6.7115 0.00000 437 6.7657 0.00000 438 6.7725 0.00000 439 6.8020 0.00000 440 6.8409 0.00000 441 6.8931 0.00000 442 6.9097 0.00000 443 6.9329 0.00000 444 6.9835 0.00000 445 7.0965 0.00000 446 7.1240 0.00000 447 7.2323 0.00000 448 7.2859 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2725 1.00000 3 -21.4746 1.00000 4 -20.6613 1.00000 5 -10.3164 1.00000 6 -9.8887 1.00000 7 -9.5409 1.00000 8 -9.1317 1.00000 9 -9.1286 1.00000 10 -9.1262 1.00000 11 -7.8147 1.00000 12 -7.7848 1.00000 13 -7.7792 1.00000 14 -7.4466 1.00000 15 -7.4328 1.00000 16 -7.4250 1.00000 17 -7.3597 1.00000 18 -6.9964 1.00000 19 -6.9598 1.00000 20 -6.9577 1.00000 21 -6.9534 1.00000 22 -6.9511 1.00000 23 -6.9455 1.00000 24 -6.8368 1.00000 25 -6.6775 1.00000 26 -6.6698 1.00000 27 -6.6612 1.00000 28 -6.6542 1.00000 29 -6.6486 1.00000 30 -6.6411 1.00000 31 -6.5961 1.00000 32 -6.5921 1.00000 33 -6.5902 1.00000 34 -6.5881 1.00000 35 -6.5840 1.00000 36 -6.5792 1.00000 37 -6.4519 1.00000 38 -6.4457 1.00000 39 -6.4441 1.00000 40 -6.4422 1.00000 41 -6.4383 1.00000 42 -6.4323 1.00000 43 -6.3947 1.00000 44 -6.3925 1.00000 45 -6.3866 1.00000 46 -6.3537 1.00000 47 -6.3160 1.00000 48 -6.1572 1.00000 49 -6.1491 1.00000 50 -6.1451 1.00000 51 -6.1433 1.00000 52 -6.1400 1.00000 53 -6.1357 1.00000 54 -6.0347 1.00000 55 -6.0208 1.00000 56 -6.0145 1.00000 57 -5.9889 1.00000 58 -5.9458 1.00000 59 -5.9455 1.00000 60 -5.9430 1.00000 61 -5.9413 1.00000 62 -5.9403 1.00000 63 -5.7720 1.00000 64 -5.6695 1.00000 65 -5.6666 1.00000 66 -5.6469 1.00000 67 -5.6421 1.00000 68 -5.6418 1.00000 69 -5.6377 1.00000 70 -5.6357 1.00000 71 -5.6346 1.00000 72 -5.6247 1.00000 73 -5.6034 1.00000 74 -5.5989 1.00000 75 -5.5684 1.00000 76 -5.5086 1.00000 77 -5.5067 1.00000 78 -5.4998 1.00000 79 -5.4985 1.00000 80 -5.4961 1.00000 81 -5.4916 1.00000 82 -5.3810 1.00000 83 -5.3766 1.00000 84 -5.3584 1.00000 85 -5.1745 1.00000 86 -5.1538 1.00000 87 -5.1478 1.00000 88 -5.0738 1.00000 89 -5.0295 1.00000 90 -5.0251 1.00000 91 -5.0220 1.00000 92 -5.0205 1.00000 93 -5.0160 1.00000 94 -5.0071 1.00000 95 -4.9982 1.00000 96 -4.9933 1.00000 97 -4.9906 1.00000 98 -4.9895 1.00000 99 -4.8840 1.00000 100 -4.8764 1.00000 101 -4.8735 1.00000 102 -4.8060 1.00000 103 -4.7561 1.00000 104 -4.6910 1.00000 105 -4.6843 1.00000 106 -4.6815 1.00000 107 -4.6733 1.00000 108 -4.6668 1.00000 109 -4.6588 1.00000 110 -4.6293 1.00000 111 -4.5293 1.00000 112 -4.5275 1.00000 113 -4.5080 1.00000 114 -4.4045 1.00000 115 -4.4022 1.00000 116 -4.3836 1.00000 117 -4.3127 1.00000 118 -4.3046 1.00000 119 -4.3017 1.00000 120 -4.2988 1.00000 121 -4.2963 1.00000 122 -4.2930 1.00000 123 -4.2903 1.00000 124 -4.2879 1.00000 125 -4.2809 1.00000 126 -4.2775 1.00000 127 -4.2738 1.00000 128 -4.2690 1.00000 129 -4.1994 1.00000 130 -4.0253 1.00000 131 -4.0040 1.00000 132 -3.9975 1.00000 133 -3.9735 1.00000 134 -3.9718 1.00000 135 -3.9645 1.00000 136 -3.9603 1.00000 137 -3.9536 1.00000 138 -3.9347 1.00000 139 -3.9125 1.00000 140 -3.9040 1.00000 141 -3.8328 1.00000 142 -3.8291 1.00000 143 -3.8208 1.00000 144 -3.8170 1.00000 145 -3.8108 1.00000 146 -3.8077 1.00000 147 -3.7337 1.00000 148 -3.7296 1.00000 149 -3.7261 1.00000 150 -3.7229 1.00000 151 -3.7196 1.00000 152 -3.7170 1.00000 153 -3.7140 1.00000 154 -3.6995 1.00000 155 -3.6863 1.00000 156 -3.6563 1.00000 157 -3.6497 1.00000 158 -3.6434 1.00000 159 -3.6418 1.00000 160 -3.6293 1.00000 161 -3.6247 1.00000 162 -3.5868 1.00000 163 -3.5768 1.00000 164 -3.5696 1.00000 165 -3.5120 1.00000 166 -3.5062 1.00000 167 -3.4708 1.00000 168 -3.4512 1.00000 169 -3.4417 1.00000 170 -3.4377 1.00000 171 -3.4332 1.00000 172 -3.4291 1.00000 173 -3.4247 1.00000 174 -3.4222 1.00000 175 -3.4174 1.00000 176 -3.4109 1.00000 177 -3.4051 1.00000 178 -3.3919 1.00000 179 -3.3870 1.00000 180 -3.3706 1.00000 181 -3.3445 1.00000 182 -3.3415 1.00000 183 -3.3351 1.00000 184 -3.2905 1.00000 185 -3.2849 1.00000 186 -3.2737 1.00000 187 -3.2556 1.00000 188 -3.2531 1.00000 189 -3.2383 1.00000 190 -3.2071 1.00000 191 -3.1834 1.00000 192 -3.1320 1.00000 193 -3.1108 1.00000 194 -3.1066 1.00000 195 -3.1011 1.00000 196 -3.0903 1.00000 197 -3.0005 1.00000 198 -2.9962 1.00000 199 -2.9919 1.00000 200 -2.9868 1.00000 201 -2.9794 1.00000 202 -2.9599 1.00000 203 -2.9352 1.00000 204 -2.9213 1.00000 205 -2.9138 1.00000 206 -2.8893 1.00000 207 -2.8386 1.00000 208 -2.8117 1.00000 209 -2.8068 1.00000 210 -2.7151 1.00000 211 -2.6951 1.00000 212 -2.6919 1.00000 213 -2.4462 1.00000 214 -2.4380 1.00000 215 -2.4251 1.00000 216 -2.3690 1.00000 217 -2.3610 1.00000 218 -2.3586 1.00000 219 -2.3523 1.00000 220 -2.3470 1.00000 221 -2.3422 1.00000 222 -2.3222 1.00000 223 -2.3149 1.00000 224 -2.3057 1.00000 225 -2.3015 1.00000 226 -2.2656 1.00000 227 -2.2485 1.00000 228 -2.2392 1.00000 229 -2.2289 1.00000 230 -2.2148 1.00000 231 -2.2083 1.00000 232 -2.2013 1.00000 233 -2.1949 1.00000 234 -2.1903 1.00000 235 -2.1810 1.00000 236 -2.1756 1.00000 237 -2.1652 1.00000 238 -2.1608 1.00000 239 -2.0897 1.00000 240 -2.0801 1.00000 241 -2.0746 1.00000 242 -2.0677 1.00000 243 -2.0620 1.00000 244 -2.0590 1.00000 245 -2.0399 1.00000 246 -2.0327 1.00000 247 -1.9776 1.00000 248 -1.9403 1.00000 249 -1.9346 1.00000 250 -1.9285 1.00000 251 -1.9235 1.00000 252 -1.9211 1.00000 253 -1.9085 1.00000 254 -1.9031 1.00000 255 -1.8859 1.00000 256 -1.8741 1.00000 257 -1.8707 1.00000 258 -1.8548 1.00000 259 -1.8333 1.00000 260 -1.8308 1.00000 261 -1.8231 1.00000 262 -1.6079 1.00000 263 -1.5939 1.00000 264 -1.5711 1.00000 265 -1.4894 1.00000 266 -1.4842 1.00000 267 -1.4804 1.00000 268 -1.4366 1.00000 269 -1.4295 1.00000 270 -1.4233 1.00000 271 -1.4211 1.00000 272 -1.4178 1.00000 273 -1.3949 1.00000 274 -1.3262 1.00000 275 -1.3226 1.00000 276 -1.3054 1.00000 277 -1.2223 1.00000 278 -1.2130 1.00000 279 -1.2085 1.00000 280 -1.2042 1.00000 281 -1.1996 1.00000 282 -1.1956 1.00000 283 -1.1866 1.00000 284 -1.1812 1.00000 285 -1.1592 1.00000 286 -1.0983 1.00000 287 -1.0750 1.00000 288 -1.0672 1.00000 289 -1.0534 1.00000 290 -1.0517 1.00000 291 -1.0461 1.00000 292 -1.0424 1.00000 293 -1.0377 1.00000 294 -1.0360 1.00000 295 -1.0328 1.00000 296 -1.0286 1.00000 297 -1.0060 1.00000 298 -0.9980 1.00000 299 -0.9959 1.00000 300 -0.9902 1.00000 301 -0.9456 1.00000 302 -0.9357 1.00000 303 -0.9071 1.00000 304 -0.8347 1.00000 305 -0.7628 1.00000 306 -0.7555 1.00000 307 -0.7452 1.00000 308 -0.7383 1.00000 309 -0.7353 1.00000 310 -0.6909 1.00000 311 -0.6408 1.00000 312 -0.6362 1.00000 313 -0.6266 1.00000 314 -0.5695 1.00000 315 -0.5593 1.00000 316 -0.5568 1.00000 317 -0.5536 1.00000 318 -0.5484 1.00000 319 -0.5298 1.00000 320 -0.5246 1.00000 321 -0.5203 1.00000 322 -0.5019 1.00000 323 -0.4650 1.00000 324 -0.4583 1.00000 325 -0.4537 1.00000 326 -0.4504 1.00000 327 -0.4425 1.00000 328 -0.4335 1.00000 329 -0.4202 1.00000 330 -0.4123 1.00000 331 -0.4034 1.00000 332 -0.3975 1.00000 333 -0.3947 1.00001 334 -0.3934 1.00001 335 -0.3901 1.00001 336 -0.3840 1.00002 337 -0.3807 1.00003 338 -0.3781 1.00005 339 -0.3762 1.00006 340 -0.3548 1.00055 341 -0.3469 1.00115 342 -0.3435 1.00155 343 -0.2321 0.67108 344 -0.1171 -0.00584 345 -0.1104 -0.00357 346 -0.1072 -0.00279 347 -0.1005 -0.00160 348 -0.0974 -0.00122 349 -0.0792 -0.00021 350 -0.0562 -0.00001 351 -0.0546 -0.00001 352 -0.0200 -0.00000 353 0.2169 -0.00000 354 0.2198 -0.00000 355 0.2344 -0.00000 356 0.2385 -0.00000 357 0.2400 -0.00000 358 0.2455 -0.00000 359 0.4450 -0.00000 360 0.4538 -0.00000 361 0.4614 -0.00000 362 0.4666 -0.00000 363 0.4699 -0.00000 364 0.4709 -0.00000 365 0.5674 -0.00000 366 0.5869 -0.00000 367 0.6526 -0.00000 368 0.9758 -0.00000 369 0.9920 -0.00000 370 1.0972 -0.00000 371 1.4505 0.00000 372 1.4863 0.00000 373 1.5022 0.00000 374 1.5113 0.00000 375 1.5152 0.00000 376 1.6161 0.00000 377 1.6733 0.00000 378 2.4917 0.00000 379 2.5388 0.00000 380 2.5828 0.00000 381 2.6630 0.00000 382 2.6886 0.00000 383 2.8208 0.00000 384 3.0715 0.00000 385 3.0751 0.00000 386 3.0765 0.00000 387 3.5428 0.00000 388 3.5469 0.00000 389 3.5552 0.00000 390 3.7543 0.00000 391 3.7633 0.00000 392 3.7821 0.00000 393 3.8050 0.00000 394 3.8113 0.00000 395 3.9481 0.00000 396 4.0062 0.00000 397 4.0163 0.00000 398 4.0261 0.00000 399 4.4160 0.00000 400 4.4241 0.00000 401 4.4353 0.00000 402 4.6323 0.00000 403 4.6846 0.00000 404 4.7199 0.00000 405 4.7321 0.00000 406 4.8446 0.00000 407 5.0095 0.00000 408 5.2200 0.00000 409 5.3169 0.00000 410 5.3639 0.00000 411 5.5008 0.00000 412 5.5249 0.00000 413 5.6936 0.00000 414 5.7222 0.00000 415 5.7868 0.00000 416 5.8057 0.00000 417 5.8539 0.00000 418 5.8883 0.00000 419 5.9365 0.00000 420 5.9814 0.00000 421 6.0041 0.00000 422 6.0550 0.00000 423 6.0831 0.00000 424 6.1672 0.00000 425 6.1892 0.00000 426 6.2726 0.00000 427 6.3235 0.00000 428 6.3867 0.00000 429 6.4195 0.00000 430 6.4245 0.00000 431 6.4585 0.00000 432 6.5206 0.00000 433 6.5592 0.00000 434 6.5771 0.00000 435 6.6097 0.00000 436 6.6164 0.00000 437 6.6613 0.00000 438 6.7412 0.00000 439 6.8514 0.00000 440 6.9576 0.00000 441 6.9746 0.00000 442 7.0418 0.00000 443 7.2246 0.00000 444 7.2736 0.00000 445 7.3162 0.00000 446 7.3938 0.00000 447 7.4275 0.00000 448 7.5242 0.00000 Fermi energy: -0.2217847978 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1743 1.00000 2 -22.2725 1.00000 3 -21.4747 1.00000 4 -20.6613 1.00000 5 -10.3165 1.00000 6 -9.8902 1.00000 7 -9.8356 1.00000 8 -9.5406 1.00000 9 -8.4740 1.00000 10 -8.0078 1.00000 11 -8.0015 1.00000 12 -7.9984 1.00000 13 -7.9968 1.00000 14 -7.9920 1.00000 15 -7.9912 1.00000 16 -7.4277 1.00000 17 -7.3276 1.00000 18 -7.3037 1.00000 19 -7.0867 1.00000 20 -7.0670 1.00000 21 -7.0628 1.00000 22 -6.9855 1.00000 23 -6.9259 1.00000 24 -6.9215 1.00000 25 -6.9205 1.00000 26 -6.9046 1.00000 27 -6.9021 1.00000 28 -6.9007 1.00000 29 -6.8988 1.00000 30 -6.8975 1.00000 31 -6.7505 1.00000 32 -6.4648 1.00000 33 -6.4591 1.00000 34 -6.4552 1.00000 35 -6.3588 1.00000 36 -6.3171 1.00000 37 -6.1721 1.00000 38 -6.1589 1.00000 39 -6.1581 1.00000 40 -6.1565 1.00000 41 -6.1552 1.00000 42 -6.1539 1.00000 43 -6.1521 1.00000 44 -6.1514 1.00000 45 -6.1504 1.00000 46 -6.1487 1.00000 47 -6.1475 1.00000 48 -6.1450 1.00000 49 -6.1431 1.00000 50 -6.1415 1.00000 51 -6.1386 1.00000 52 -6.0581 1.00000 53 -6.0523 1.00000 54 -6.0513 1.00000 55 -6.0176 1.00000 56 -6.0007 1.00000 57 -5.9926 1.00000 58 -5.9886 1.00000 59 -5.9870 1.00000 60 -5.9843 1.00000 61 -5.8682 1.00000 62 -5.8004 1.00000 63 -5.7968 1.00000 64 -5.7944 1.00000 65 -5.7902 1.00000 66 -5.7835 1.00000 67 -5.7191 1.00000 68 -5.6759 1.00000 69 -5.6703 1.00000 70 -5.6697 1.00000 71 -5.6657 1.00000 72 -5.6652 1.00000 73 -5.6343 1.00000 74 -5.3290 1.00000 75 -5.3203 1.00000 76 -5.3168 1.00000 77 -5.3153 1.00000 78 -5.3135 1.00000 79 -5.3117 1.00000 80 -5.2459 1.00000 81 -5.2222 1.00000 82 -5.2174 1.00000 83 -5.1717 1.00000 84 -5.1596 1.00000 85 -5.1573 1.00000 86 -5.1554 1.00000 87 -5.1534 1.00000 88 -5.1376 1.00000 89 -5.1215 1.00000 90 -5.1190 1.00000 91 -5.1179 1.00000 92 -5.1143 1.00000 93 -5.1092 1.00000 94 -5.1062 1.00000 95 -4.8651 1.00000 96 -4.7208 1.00000 97 -4.7084 1.00000 98 -4.7046 1.00000 99 -4.6980 1.00000 100 -4.6951 1.00000 101 -4.6795 1.00000 102 -4.6586 1.00000 103 -4.6580 1.00000 104 -4.6547 1.00000 105 -4.6510 1.00000 106 -4.6477 1.00000 107 -4.6457 1.00000 108 -4.6433 1.00000 109 -4.6399 1.00000 110 -4.6395 1.00000 111 -4.6358 1.00000 112 -4.6273 1.00000 113 -4.5895 1.00000 114 -4.5173 1.00000 115 -4.5140 1.00000 116 -4.5110 1.00000 117 -4.5074 1.00000 118 -4.5052 1.00000 119 -4.4491 1.00000 120 -4.2765 1.00000 121 -4.2336 1.00000 122 -4.2278 1.00000 123 -4.2256 1.00000 124 -4.2179 1.00000 125 -4.2152 1.00000 126 -4.2114 1.00000 127 -4.2093 1.00000 128 -4.2061 1.00000 129 -4.1580 1.00000 130 -4.1327 1.00000 131 -4.1276 1.00000 132 -4.1134 1.00000 133 -4.0789 1.00000 134 -4.0682 1.00000 135 -4.0615 1.00000 136 -4.0597 1.00000 137 -4.0551 1.00000 138 -4.0536 1.00000 139 -4.0251 1.00000 140 -3.9230 1.00000 141 -3.9153 1.00000 142 -3.9097 1.00000 143 -3.9080 1.00000 144 -3.9050 1.00000 145 -3.8987 1.00000 146 -3.8939 1.00000 147 -3.8934 1.00000 148 -3.8806 1.00000 149 -3.7866 1.00000 150 -3.7850 1.00000 151 -3.6849 1.00000 152 -3.6805 1.00000 153 -3.6780 1.00000 154 -3.6757 1.00000 155 -3.6710 1.00000 156 -3.6557 1.00000 157 -3.5995 1.00000 158 -3.5921 1.00000 159 -3.5886 1.00000 160 -3.4744 1.00000 161 -3.4365 1.00000 162 -3.4303 1.00000 163 -3.4281 1.00000 164 -3.4271 1.00000 165 -3.4232 1.00000 166 -3.4179 1.00000 167 -3.3569 1.00000 168 -3.3391 1.00000 169 -3.3288 1.00000 170 -3.3274 1.00000 171 -3.3192 1.00000 172 -3.3128 1.00000 173 -3.3075 1.00000 174 -3.3070 1.00000 175 -3.2607 1.00000 176 -3.2579 1.00000 177 -3.2446 1.00000 178 -3.2401 1.00000 179 -3.2369 1.00000 180 -3.2343 1.00000 181 -3.2313 1.00000 182 -3.2307 1.00000 183 -3.2285 1.00000 184 -3.2273 1.00000 185 -3.2257 1.00000 186 -3.2251 1.00000 187 -3.2220 1.00000 188 -3.2205 1.00000 189 -3.2193 1.00000 190 -3.2142 1.00000 191 -3.2125 1.00000 192 -3.2105 1.00000 193 -3.2084 1.00000 194 -3.1924 1.00000 195 -3.0993 1.00000 196 -3.0964 1.00000 197 -3.0893 1.00000 198 -3.0879 1.00000 199 -3.0844 1.00000 200 -3.0822 1.00000 201 -3.0400 1.00000 202 -3.0386 1.00000 203 -3.0279 1.00000 204 -3.0196 1.00000 205 -3.0149 1.00000 206 -2.9930 1.00000 207 -2.9759 1.00000 208 -2.9432 1.00000 209 -2.9372 1.00000 210 -2.9357 1.00000 211 -2.9214 1.00000 212 -2.9092 1.00000 213 -2.9070 1.00000 214 -2.9046 1.00000 215 -2.8923 1.00000 216 -2.8713 1.00000 217 -2.8257 1.00000 218 -2.5328 1.00000 219 -2.5280 1.00000 220 -2.5226 1.00000 221 -2.5223 1.00000 222 -2.5184 1.00000 223 -2.5116 1.00000 224 -2.4531 1.00000 225 -2.4523 1.00000 226 -2.4489 1.00000 227 -2.4481 1.00000 228 -2.4477 1.00000 229 -2.4447 1.00000 230 -2.4041 1.00000 231 -2.4009 1.00000 232 -2.3954 1.00000 233 -2.3506 1.00000 234 -2.3399 1.00000 235 -2.3136 1.00000 236 -2.2619 1.00000 237 -2.2602 1.00000 238 -2.2550 1.00000 239 -2.2484 1.00000 240 -2.2465 1.00000 241 -2.2451 1.00000 242 -2.2310 1.00000 243 -2.1641 1.00000 244 -2.1601 1.00000 245 -2.1571 1.00000 246 -2.1542 1.00000 247 -2.1278 1.00000 248 -2.0581 1.00000 249 -1.8840 1.00000 250 -1.8785 1.00000 251 -1.8746 1.00000 252 -1.8537 1.00000 253 -1.8526 1.00000 254 -1.8507 1.00000 255 -1.8187 1.00000 256 -1.8051 1.00000 257 -1.7994 1.00000 258 -1.7874 1.00000 259 -1.7755 1.00000 260 -1.7720 1.00000 261 -1.7703 1.00000 262 -1.7677 1.00000 263 -1.7464 1.00000 264 -1.7425 1.00000 265 -1.7398 1.00000 266 -1.7380 1.00000 267 -1.7347 1.00000 268 -1.7317 1.00000 269 -1.5825 1.00000 270 -1.5777 1.00000 271 -1.5763 1.00000 272 -1.5618 1.00000 273 -1.5486 1.00000 274 -1.5466 1.00000 275 -1.5154 1.00000 276 -1.5104 1.00000 277 -1.5009 1.00000 278 -1.4969 1.00000 279 -1.4917 1.00000 280 -1.4704 1.00000 281 -1.4512 1.00000 282 -1.4481 1.00000 283 -1.4417 1.00000 284 -1.4383 1.00000 285 -1.4333 1.00000 286 -1.4211 1.00000 287 -1.4127 1.00000 288 -1.2970 1.00000 289 -1.2961 1.00000 290 -1.2827 1.00000 291 -1.2798 1.00000 292 -1.2759 1.00000 293 -1.2739 1.00000 294 -1.2640 1.00000 295 -1.1849 1.00000 296 -1.1812 1.00000 297 -1.1695 1.00000 298 -0.9910 1.00000 299 -0.9853 1.00000 300 -0.9607 1.00000 301 -0.7920 1.00000 302 -0.7840 1.00000 303 -0.7629 1.00000 304 -0.7587 1.00000 305 -0.7561 1.00000 306 -0.7533 1.00000 307 -0.7042 1.00000 308 -0.7009 1.00000 309 -0.6768 1.00000 310 -0.5674 1.00000 311 -0.5620 1.00000 312 -0.5583 1.00000 313 -0.5513 1.00000 314 -0.5497 1.00000 315 -0.4838 1.00000 316 -0.4510 1.00000 317 -0.4404 1.00000 318 -0.3835 1.00002 319 -0.3609 1.00030 320 -0.3588 1.00037 321 -0.3514 1.00076 322 -0.2539 0.93778 323 -0.2436 0.83342 324 -0.2010 0.18007 325 -0.1976 0.13854 326 -0.1837 0.02032 327 -0.1817 0.00964 328 -0.1805 0.00377 329 -0.1792 -0.00208 330 -0.1778 -0.00757 331 -0.1750 -0.01713 332 -0.1724 -0.02377 333 -0.1717 -0.02535 334 -0.1688 -0.03028 335 -0.1490 -0.02956 336 -0.1302 -0.01325 337 -0.1276 -0.01145 338 -0.1250 -0.00978 339 0.0201 -0.00000 340 0.0292 -0.00000 341 0.0374 -0.00000 342 0.0434 -0.00000 343 0.0478 -0.00000 344 0.0537 -0.00000 345 0.0563 -0.00000 346 0.0568 -0.00000 347 0.0713 -0.00000 348 0.0730 -0.00000 349 0.0772 -0.00000 350 0.0804 -0.00000 351 0.0825 -0.00000 352 0.0858 -0.00000 353 0.2164 -0.00000 354 0.3441 -0.00000 355 0.3485 -0.00000 356 0.3599 -0.00000 357 0.3840 -0.00000 358 0.3844 -0.00000 359 0.3869 -0.00000 360 0.4779 -0.00000 361 0.7184 -0.00000 362 0.7227 -0.00000 363 0.7728 -0.00000 364 1.5364 0.00000 365 1.8343 0.00000 366 1.8369 0.00000 367 1.8388 0.00000 368 1.8408 0.00000 369 1.8423 0.00000 370 1.8425 0.00000 371 2.1055 0.00000 372 2.1108 0.00000 373 2.1445 0.00000 374 2.1480 0.00000 375 2.1618 0.00000 376 2.1705 0.00000 377 2.1771 0.00000 378 2.1881 0.00000 379 2.3192 0.00000 380 2.3604 0.00000 381 2.3641 0.00000 382 2.3745 0.00000 383 2.3800 0.00000 384 2.3868 0.00000 385 2.4202 0.00000 386 2.5088 0.00000 387 2.5149 0.00000 388 2.5471 0.00000 389 2.8466 0.00000 390 2.8529 0.00000 391 2.8603 0.00000 392 3.4556 0.00000 393 3.4785 0.00000 394 3.4826 0.00000 395 3.4903 0.00000 396 3.5071 0.00000 397 3.5884 0.00000 398 4.1574 0.00000 399 4.2694 0.00000 400 4.3504 0.00000 401 4.4496 0.00000 402 4.4736 0.00000 403 4.5413 0.00000 404 4.7252 0.00000 405 5.1001 0.00000 406 5.2521 0.00000 407 5.2955 0.00000 408 5.3140 0.00000 409 5.3261 0.00000 410 5.3563 0.00000 411 5.3660 0.00000 412 5.4043 0.00000 413 5.5017 0.00000 414 5.5456 0.00000 415 5.6934 0.00000 416 5.7748 0.00000 417 5.8446 0.00000 418 5.8657 0.00000 419 5.8841 0.00000 420 5.9111 0.00000 421 6.0134 0.00000 422 6.0388 0.00000 423 6.1193 0.00000 424 6.2590 0.00000 425 6.3159 0.00000 426 6.3745 0.00000 427 6.3941 0.00000 428 6.4294 0.00000 429 6.4442 0.00000 430 6.5469 0.00000 431 6.7114 0.00000 432 6.8444 0.00000 433 6.8896 0.00000 434 6.9539 0.00000 435 7.0365 0.00000 436 7.0673 0.00000 437 7.0925 0.00000 438 7.2019 0.00000 439 7.2467 0.00000 440 7.3165 0.00000 441 7.3513 0.00000 442 7.3978 0.00000 443 7.4445 0.00000 444 7.4895 0.00000 445 7.5197 0.00000 446 7.5675 0.00000 447 8.8089 0.00000 448 8.9990 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2724 1.00000 3 -21.4745 1.00000 4 -20.6612 1.00000 5 -10.3164 1.00000 6 -9.8887 1.00000 7 -9.5942 1.00000 8 -9.5396 1.00000 9 -8.9138 1.00000 10 -8.3073 1.00000 11 -8.3017 1.00000 12 -8.2340 1.00000 13 -7.6069 1.00000 14 -7.4299 1.00000 15 -7.4124 1.00000 16 -7.3752 1.00000 17 -7.2830 1.00000 18 -7.1086 1.00000 19 -7.0914 1.00000 20 -7.0791 1.00000 21 -7.0701 1.00000 22 -7.0600 1.00000 23 -6.9154 1.00000 24 -6.8962 1.00000 25 -6.8436 1.00000 26 -6.8144 1.00000 27 -6.7384 1.00000 28 -6.7343 1.00000 29 -6.6935 1.00000 30 -6.6729 1.00000 31 -6.6678 1.00000 32 -6.5656 1.00000 33 -6.5580 1.00000 34 -6.5274 1.00000 35 -6.4573 1.00000 36 -6.4539 1.00000 37 -6.4384 1.00000 38 -6.3644 1.00000 39 -6.3471 1.00000 40 -6.3364 1.00000 41 -6.3328 1.00000 42 -6.3173 1.00000 43 -6.3111 1.00000 44 -6.3047 1.00000 45 -6.2055 1.00000 46 -6.1966 1.00000 47 -6.1820 1.00000 48 -6.1424 1.00000 49 -6.0949 1.00000 50 -6.0916 1.00000 51 -6.0359 1.00000 52 -6.0272 1.00000 53 -6.0071 1.00000 54 -5.9963 1.00000 55 -5.9774 1.00000 56 -5.9697 1.00000 57 -5.9633 1.00000 58 -5.9429 1.00000 59 -5.9353 1.00000 60 -5.9330 1.00000 61 -5.9269 1.00000 62 -5.9224 1.00000 63 -5.9201 1.00000 64 -5.9176 1.00000 65 -5.8442 1.00000 66 -5.8356 1.00000 67 -5.7934 1.00000 68 -5.7619 1.00000 69 -5.7476 1.00000 70 -5.6957 1.00000 71 -5.6658 1.00000 72 -5.6408 1.00000 73 -5.5858 1.00000 74 -5.5750 1.00000 75 -5.5734 1.00000 76 -5.5376 1.00000 77 -5.5093 1.00000 78 -5.5045 1.00000 79 -5.3822 1.00000 80 -5.3789 1.00000 81 -5.2723 1.00000 82 -5.2632 1.00000 83 -5.2087 1.00000 84 -5.1998 1.00000 85 -5.1733 1.00000 86 -5.1518 1.00000 87 -5.1382 1.00000 88 -5.0588 1.00000 89 -5.0517 1.00000 90 -5.0353 1.00000 91 -5.0287 1.00000 92 -5.0054 1.00000 93 -4.9812 1.00000 94 -4.9698 1.00000 95 -4.9589 1.00000 96 -4.9220 1.00000 97 -4.8763 1.00000 98 -4.8601 1.00000 99 -4.8386 1.00000 100 -4.8007 1.00000 101 -4.7809 1.00000 102 -4.7599 1.00000 103 -4.7521 1.00000 104 -4.7283 1.00000 105 -4.7182 1.00000 106 -4.6942 1.00000 107 -4.6808 1.00000 108 -4.6519 1.00000 109 -4.6050 1.00000 110 -4.5952 1.00000 111 -4.5700 1.00000 112 -4.5503 1.00000 113 -4.5346 1.00000 114 -4.5264 1.00000 115 -4.4841 1.00000 116 -4.4750 1.00000 117 -4.4381 1.00000 118 -4.3483 1.00000 119 -4.3446 1.00000 120 -4.3365 1.00000 121 -4.3083 1.00000 122 -4.3013 1.00000 123 -4.2334 1.00000 124 -4.2285 1.00000 125 -4.2156 1.00000 126 -4.1459 1.00000 127 -4.1401 1.00000 128 -4.1366 1.00000 129 -4.1304 1.00000 130 -4.1057 1.00000 131 -4.0878 1.00000 132 -4.0367 1.00000 133 -4.0333 1.00000 134 -4.0314 1.00000 135 -4.0248 1.00000 136 -4.0150 1.00000 137 -3.9822 1.00000 138 -3.9671 1.00000 139 -3.9544 1.00000 140 -3.9358 1.00000 141 -3.9318 1.00000 142 -3.9072 1.00000 143 -3.9045 1.00000 144 -3.8718 1.00000 145 -3.8486 1.00000 146 -3.8253 1.00000 147 -3.7490 1.00000 148 -3.7398 1.00000 149 -3.7322 1.00000 150 -3.7270 1.00000 151 -3.7168 1.00000 152 -3.7145 1.00000 153 -3.6906 1.00000 154 -3.6545 1.00000 155 -3.6466 1.00000 156 -3.6242 1.00000 157 -3.6001 1.00000 158 -3.5942 1.00000 159 -3.5784 1.00000 160 -3.5715 1.00000 161 -3.5346 1.00000 162 -3.5316 1.00000 163 -3.5240 1.00000 164 -3.5165 1.00000 165 -3.5092 1.00000 166 -3.5009 1.00000 167 -3.4728 1.00000 168 -3.4681 1.00000 169 -3.4595 1.00000 170 -3.4478 1.00000 171 -3.4106 1.00000 172 -3.4052 1.00000 173 -3.3900 1.00000 174 -3.3767 1.00000 175 -3.3716 1.00000 176 -3.3610 1.00000 177 -3.3436 1.00000 178 -3.3379 1.00000 179 -3.3290 1.00000 180 -3.3203 1.00000 181 -3.3117 1.00000 182 -3.2654 1.00000 183 -3.2507 1.00000 184 -3.2334 1.00000 185 -3.2206 1.00000 186 -3.2090 1.00000 187 -3.2024 1.00000 188 -3.1863 1.00000 189 -3.1841 1.00000 190 -3.1710 1.00000 191 -3.1648 1.00000 192 -3.1616 1.00000 193 -3.1557 1.00000 194 -3.1366 1.00000 195 -3.1324 1.00000 196 -3.1226 1.00000 197 -3.1063 1.00000 198 -3.0776 1.00000 199 -3.0576 1.00000 200 -2.9825 1.00000 201 -2.9600 1.00000 202 -2.9445 1.00000 203 -2.9304 1.00000 204 -2.8826 1.00000 205 -2.8743 1.00000 206 -2.8603 1.00000 207 -2.8543 1.00000 208 -2.8434 1.00000 209 -2.8279 1.00000 210 -2.7555 1.00000 211 -2.7402 1.00000 212 -2.7351 1.00000 213 -2.7312 1.00000 214 -2.7247 1.00000 215 -2.5907 1.00000 216 -2.5835 1.00000 217 -2.5722 1.00000 218 -2.5677 1.00000 219 -2.5443 1.00000 220 -2.5340 1.00000 221 -2.4197 1.00000 222 -2.4068 1.00000 223 -2.4030 1.00000 224 -2.3992 1.00000 225 -2.3919 1.00000 226 -2.3891 1.00000 227 -2.3842 1.00000 228 -2.3783 1.00000 229 -2.3723 1.00000 230 -2.3691 1.00000 231 -2.3615 1.00000 232 -2.3259 1.00000 233 -2.3141 1.00000 234 -2.3006 1.00000 235 -2.2894 1.00000 236 -2.2818 1.00000 237 -2.2348 1.00000 238 -2.2025 1.00000 239 -2.1971 1.00000 240 -2.1867 1.00000 241 -2.1765 1.00000 242 -2.1439 1.00000 243 -2.1249 1.00000 244 -2.1071 1.00000 245 -2.0596 1.00000 246 -2.0157 1.00000 247 -1.9888 1.00000 248 -1.9832 1.00000 249 -1.9555 1.00000 250 -1.9394 1.00000 251 -1.9199 1.00000 252 -1.9177 1.00000 253 -1.8369 1.00000 254 -1.8261 1.00000 255 -1.8098 1.00000 256 -1.7967 1.00000 257 -1.7404 1.00000 258 -1.7314 1.00000 259 -1.6558 1.00000 260 -1.6264 1.00000 261 -1.6206 1.00000 262 -1.6112 1.00000 263 -1.6031 1.00000 264 -1.5903 1.00000 265 -1.5844 1.00000 266 -1.5478 1.00000 267 -1.5384 1.00000 268 -1.4538 1.00000 269 -1.4434 1.00000 270 -1.4214 1.00000 271 -1.4204 1.00000 272 -1.4137 1.00000 273 -1.3941 1.00000 274 -1.3663 1.00000 275 -1.3614 1.00000 276 -1.3384 1.00000 277 -1.3351 1.00000 278 -1.3281 1.00000 279 -1.3237 1.00000 280 -1.3193 1.00000 281 -1.2978 1.00000 282 -1.2816 1.00000 283 -1.2756 1.00000 284 -1.2536 1.00000 285 -1.2290 1.00000 286 -1.2230 1.00000 287 -1.2058 1.00000 288 -1.1755 1.00000 289 -1.1586 1.00000 290 -1.1271 1.00000 291 -1.1232 1.00000 292 -1.0793 1.00000 293 -1.0666 1.00000 294 -1.0643 1.00000 295 -1.0609 1.00000 296 -1.0450 1.00000 297 -1.0131 1.00000 298 -0.9086 1.00000 299 -0.8957 1.00000 300 -0.8733 1.00000 301 -0.8548 1.00000 302 -0.8435 1.00000 303 -0.8388 1.00000 304 -0.8196 1.00000 305 -0.7942 1.00000 306 -0.7760 1.00000 307 -0.7362 1.00000 308 -0.7247 1.00000 309 -0.7087 1.00000 310 -0.6694 1.00000 311 -0.6574 1.00000 312 -0.6551 1.00000 313 -0.6367 1.00000 314 -0.6054 1.00000 315 -0.5899 1.00000 316 -0.5876 1.00000 317 -0.5425 1.00000 318 -0.5371 1.00000 319 -0.5288 1.00000 320 -0.5200 1.00000 321 -0.4776 1.00000 322 -0.4726 1.00000 323 -0.4392 1.00000 324 -0.4289 1.00000 325 -0.4126 1.00000 326 -0.4079 1.00000 327 -0.4014 1.00000 328 -0.3948 1.00001 329 -0.3888 1.00001 330 -0.3613 1.00029 331 -0.3568 1.00045 332 -0.3455 1.00130 333 -0.3436 1.00153 334 -0.3307 1.00431 335 -0.3273 1.00550 336 -0.2786 1.03413 337 -0.2421 0.81380 338 -0.2180 0.43678 339 -0.2105 0.31438 340 -0.1959 0.12077 341 -0.1585 -0.03521 342 -0.1523 -0.03213 343 -0.1457 -0.02668 344 -0.1446 -0.02567 345 -0.1371 -0.01881 346 -0.1326 -0.01510 347 -0.1107 -0.00367 348 -0.1096 -0.00336 349 0.0102 -0.00000 350 0.0434 -0.00000 351 0.0452 -0.00000 352 0.0839 -0.00000 353 0.0930 -0.00000 354 0.1103 -0.00000 355 0.1211 -0.00000 356 0.1239 -0.00000 357 0.3159 -0.00000 358 0.4307 -0.00000 359 0.4487 -0.00000 360 0.4502 -0.00000 361 0.5521 -0.00000 362 0.5985 -0.00000 363 0.6265 -0.00000 364 0.6339 -0.00000 365 0.7241 -0.00000 366 1.2567 0.00000 367 1.3789 0.00000 368 1.3872 0.00000 369 1.4368 0.00000 370 1.5442 0.00000 371 1.5754 0.00000 372 1.6676 0.00000 373 1.7131 0.00000 374 1.7547 0.00000 375 1.7574 0.00000 376 1.8531 0.00000 377 1.9699 0.00000 378 2.0773 0.00000 379 2.0896 0.00000 380 2.2591 0.00000 381 2.2708 0.00000 382 2.7278 0.00000 383 2.7541 0.00000 384 2.7728 0.00000 385 2.7999 0.00000 386 2.9467 0.00000 387 3.0756 0.00000 388 3.2997 0.00000 389 3.3015 0.00000 390 3.3336 0.00000 391 3.3583 0.00000 392 3.7572 0.00000 393 3.7953 0.00000 394 3.8758 0.00000 395 3.9495 0.00000 396 4.0239 0.00000 397 4.0753 0.00000 398 4.1031 0.00000 399 4.2255 0.00000 400 4.2447 0.00000 401 4.6199 0.00000 402 4.9400 0.00000 403 5.0311 0.00000 404 5.0370 0.00000 405 5.1345 0.00000 406 5.2025 0.00000 407 5.2512 0.00000 408 5.3333 0.00000 409 5.3709 0.00000 410 5.4166 0.00000 411 5.4461 0.00000 412 5.5133 0.00000 413 5.6123 0.00000 414 5.6859 0.00000 415 5.7340 0.00000 416 5.7593 0.00000 417 5.8778 0.00000 418 5.9009 0.00000 419 5.9292 0.00000 420 5.9585 0.00000 421 5.9691 0.00000 422 5.9743 0.00000 423 5.9871 0.00000 424 6.0343 0.00000 425 6.0814 0.00000 426 6.1243 0.00000 427 6.1898 0.00000 428 6.2536 0.00000 429 6.3763 0.00000 430 6.4590 0.00000 431 6.4921 0.00000 432 6.5427 0.00000 433 6.6393 0.00000 434 6.6910 0.00000 435 6.7260 0.00000 436 6.7482 0.00000 437 6.7733 0.00000 438 6.7918 0.00000 439 6.8049 0.00000 440 6.8549 0.00000 441 6.8777 0.00000 442 6.9271 0.00000 443 6.9523 0.00000 444 7.0169 0.00000 445 7.1286 0.00000 446 7.1882 0.00000 447 7.3096 0.00000 448 7.6261 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2725 1.00000 3 -21.4745 1.00000 4 -20.6612 1.00000 5 -10.3164 1.00000 6 -9.8887 1.00000 7 -9.5938 1.00000 8 -9.5399 1.00000 9 -8.9141 1.00000 10 -8.3072 1.00000 11 -8.3014 1.00000 12 -8.2340 1.00000 13 -7.6053 1.00000 14 -7.4317 1.00000 15 -7.4115 1.00000 16 -7.3775 1.00000 17 -7.2857 1.00000 18 -7.1094 1.00000 19 -7.0916 1.00000 20 -7.0797 1.00000 21 -7.0689 1.00000 22 -7.0592 1.00000 23 -6.9108 1.00000 24 -6.8957 1.00000 25 -6.8440 1.00000 26 -6.8141 1.00000 27 -6.7388 1.00000 28 -6.7340 1.00000 29 -6.6929 1.00000 30 -6.6724 1.00000 31 -6.6676 1.00000 32 -6.5661 1.00000 33 -6.5590 1.00000 34 -6.5298 1.00000 35 -6.4579 1.00000 36 -6.4530 1.00000 37 -6.4419 1.00000 38 -6.3638 1.00000 39 -6.3483 1.00000 40 -6.3364 1.00000 41 -6.3324 1.00000 42 -6.3176 1.00000 43 -6.3111 1.00000 44 -6.3049 1.00000 45 -6.2073 1.00000 46 -6.1961 1.00000 47 -6.1831 1.00000 48 -6.1415 1.00000 49 -6.0918 1.00000 50 -6.0884 1.00000 51 -6.0355 1.00000 52 -6.0256 1.00000 53 -6.0061 1.00000 54 -5.9962 1.00000 55 -5.9777 1.00000 56 -5.9696 1.00000 57 -5.9625 1.00000 58 -5.9456 1.00000 59 -5.9341 1.00000 60 -5.9318 1.00000 61 -5.9255 1.00000 62 -5.9218 1.00000 63 -5.9188 1.00000 64 -5.9150 1.00000 65 -5.8451 1.00000 66 -5.8336 1.00000 67 -5.8023 1.00000 68 -5.7624 1.00000 69 -5.7488 1.00000 70 -5.6960 1.00000 71 -5.6647 1.00000 72 -5.6401 1.00000 73 -5.5854 1.00000 74 -5.5742 1.00000 75 -5.5720 1.00000 76 -5.5353 1.00000 77 -5.5107 1.00000 78 -5.5061 1.00000 79 -5.3834 1.00000 80 -5.3790 1.00000 81 -5.2706 1.00000 82 -5.2648 1.00000 83 -5.2040 1.00000 84 -5.1992 1.00000 85 -5.1699 1.00000 86 -5.1515 1.00000 87 -5.1461 1.00000 88 -5.0602 1.00000 89 -5.0519 1.00000 90 -5.0369 1.00000 91 -5.0288 1.00000 92 -4.9933 1.00000 93 -4.9823 1.00000 94 -4.9614 1.00000 95 -4.9582 1.00000 96 -4.9446 1.00000 97 -4.8670 1.00000 98 -4.8593 1.00000 99 -4.8332 1.00000 100 -4.8018 1.00000 101 -4.7918 1.00000 102 -4.7617 1.00000 103 -4.7493 1.00000 104 -4.7255 1.00000 105 -4.7208 1.00000 106 -4.7029 1.00000 107 -4.6813 1.00000 108 -4.6369 1.00000 109 -4.6027 1.00000 110 -4.5972 1.00000 111 -4.5713 1.00000 112 -4.5625 1.00000 113 -4.5373 1.00000 114 -4.5240 1.00000 115 -4.4851 1.00000 116 -4.4757 1.00000 117 -4.4379 1.00000 118 -4.3495 1.00000 119 -4.3446 1.00000 120 -4.3368 1.00000 121 -4.3092 1.00000 122 -4.2969 1.00000 123 -4.2442 1.00000 124 -4.2272 1.00000 125 -4.2042 1.00000 126 -4.1464 1.00000 127 -4.1401 1.00000 128 -4.1351 1.00000 129 -4.1165 1.00000 130 -4.1042 1.00000 131 -4.0948 1.00000 132 -4.0374 1.00000 133 -4.0338 1.00000 134 -4.0315 1.00000 135 -4.0263 1.00000 136 -4.0125 1.00000 137 -3.9778 1.00000 138 -3.9675 1.00000 139 -3.9543 1.00000 140 -3.9409 1.00000 141 -3.9270 1.00000 142 -3.9094 1.00000 143 -3.9002 1.00000 144 -3.8636 1.00000 145 -3.8457 1.00000 146 -3.8359 1.00000 147 -3.7470 1.00000 148 -3.7405 1.00000 149 -3.7302 1.00000 150 -3.7270 1.00000 151 -3.7172 1.00000 152 -3.7150 1.00000 153 -3.6887 1.00000 154 -3.6517 1.00000 155 -3.6469 1.00000 156 -3.6253 1.00000 157 -3.6016 1.00000 158 -3.5961 1.00000 159 -3.5793 1.00000 160 -3.5711 1.00000 161 -3.5388 1.00000 162 -3.5324 1.00000 163 -3.5263 1.00000 164 -3.5160 1.00000 165 -3.5116 1.00000 166 -3.5010 1.00000 167 -3.4824 1.00000 168 -3.4764 1.00000 169 -3.4609 1.00000 170 -3.4420 1.00000 171 -3.4111 1.00000 172 -3.4066 1.00000 173 -3.3845 1.00000 174 -3.3766 1.00000 175 -3.3730 1.00000 176 -3.3640 1.00000 177 -3.3469 1.00000 178 -3.3436 1.00000 179 -3.3301 1.00000 180 -3.3214 1.00000 181 -3.3142 1.00000 182 -3.2638 1.00000 183 -3.2520 1.00000 184 -3.2339 1.00000 185 -3.2176 1.00000 186 -3.2130 1.00000 187 -3.2028 1.00000 188 -3.1872 1.00000 189 -3.1837 1.00000 190 -3.1667 1.00000 191 -3.1617 1.00000 192 -3.1573 1.00000 193 -3.1501 1.00000 194 -3.1365 1.00000 195 -3.1330 1.00000 196 -3.1218 1.00000 197 -3.1108 1.00000 198 -3.0761 1.00000 199 -3.0571 1.00000 200 -2.9761 1.00000 201 -2.9590 1.00000 202 -2.9515 1.00000 203 -2.9325 1.00000 204 -2.8855 1.00000 205 -2.8725 1.00000 206 -2.8669 1.00000 207 -2.8498 1.00000 208 -2.8455 1.00000 209 -2.8163 1.00000 210 -2.7554 1.00000 211 -2.7379 1.00000 212 -2.7332 1.00000 213 -2.7296 1.00000 214 -2.7255 1.00000 215 -2.5923 1.00000 216 -2.5835 1.00000 217 -2.5716 1.00000 218 -2.5698 1.00000 219 -2.5529 1.00000 220 -2.5321 1.00000 221 -2.4171 1.00000 222 -2.4119 1.00000 223 -2.4059 1.00000 224 -2.3980 1.00000 225 -2.3926 1.00000 226 -2.3894 1.00000 227 -2.3842 1.00000 228 -2.3816 1.00000 229 -2.3787 1.00000 230 -2.3669 1.00000 231 -2.3547 1.00000 232 -2.3278 1.00000 233 -2.3140 1.00000 234 -2.2971 1.00000 235 -2.2876 1.00000 236 -2.2804 1.00000 237 -2.2349 1.00000 238 -2.1972 1.00000 239 -2.1919 1.00000 240 -2.1905 1.00000 241 -2.1856 1.00000 242 -2.1397 1.00000 243 -2.1213 1.00000 244 -2.1048 1.00000 245 -2.0559 1.00000 246 -2.0176 1.00000 247 -1.9908 1.00000 248 -1.9845 1.00000 249 -1.9519 1.00000 250 -1.9396 1.00000 251 -1.9216 1.00000 252 -1.9151 1.00000 253 -1.8343 1.00000 254 -1.8288 1.00000 255 -1.8126 1.00000 256 -1.7971 1.00000 257 -1.7374 1.00000 258 -1.7318 1.00000 259 -1.6526 1.00000 260 -1.6330 1.00000 261 -1.6217 1.00000 262 -1.6079 1.00000 263 -1.6016 1.00000 264 -1.5887 1.00000 265 -1.5848 1.00000 266 -1.5478 1.00000 267 -1.5388 1.00000 268 -1.4548 1.00000 269 -1.4417 1.00000 270 -1.4228 1.00000 271 -1.4196 1.00000 272 -1.4144 1.00000 273 -1.3965 1.00000 274 -1.3654 1.00000 275 -1.3595 1.00000 276 -1.3419 1.00000 277 -1.3359 1.00000 278 -1.3279 1.00000 279 -1.3216 1.00000 280 -1.3181 1.00000 281 -1.2985 1.00000 282 -1.2819 1.00000 283 -1.2792 1.00000 284 -1.2517 1.00000 285 -1.2294 1.00000 286 -1.2220 1.00000 287 -1.2081 1.00000 288 -1.1780 1.00000 289 -1.1532 1.00000 290 -1.1268 1.00000 291 -1.1235 1.00000 292 -1.0789 1.00000 293 -1.0660 1.00000 294 -1.0629 1.00000 295 -1.0604 1.00000 296 -1.0454 1.00000 297 -1.0156 1.00000 298 -0.9087 1.00000 299 -0.8956 1.00000 300 -0.8691 1.00000 301 -0.8556 1.00000 302 -0.8415 1.00000 303 -0.8400 1.00000 304 -0.8211 1.00000 305 -0.7953 1.00000 306 -0.7753 1.00000 307 -0.7399 1.00000 308 -0.7260 1.00000 309 -0.7079 1.00000 310 -0.6703 1.00000 311 -0.6563 1.00000 312 -0.6554 1.00000 313 -0.6359 1.00000 314 -0.6060 1.00000 315 -0.5914 1.00000 316 -0.5857 1.00000 317 -0.5410 1.00000 318 -0.5372 1.00000 319 -0.5290 1.00000 320 -0.5227 1.00000 321 -0.4783 1.00000 322 -0.4717 1.00000 323 -0.4382 1.00000 324 -0.4328 1.00000 325 -0.4125 1.00000 326 -0.4083 1.00000 327 -0.4016 1.00000 328 -0.3944 1.00001 329 -0.3896 1.00001 330 -0.3597 1.00034 331 -0.3554 1.00052 332 -0.3460 1.00124 333 -0.3442 1.00145 334 -0.3295 1.00470 335 -0.3241 1.00687 336 -0.2775 1.03329 337 -0.2394 0.77850 338 -0.2157 0.39721 339 -0.2089 0.29014 340 -0.1944 0.10470 341 -0.1573 -0.03488 342 -0.1515 -0.03157 343 -0.1447 -0.02577 344 -0.1423 -0.02358 345 -0.1383 -0.01988 346 -0.1318 -0.01446 347 -0.1115 -0.00390 348 -0.1089 -0.00318 349 0.0110 -0.00000 350 0.0435 -0.00000 351 0.0449 -0.00000 352 0.0812 -0.00000 353 0.0911 -0.00000 354 0.1084 -0.00000 355 0.1207 -0.00000 356 0.1227 -0.00000 357 0.3190 -0.00000 358 0.4313 -0.00000 359 0.4482 -0.00000 360 0.4504 -0.00000 361 0.5503 -0.00000 362 0.5991 -0.00000 363 0.6258 -0.00000 364 0.6363 -0.00000 365 0.7255 -0.00000 366 1.2541 0.00000 367 1.3797 0.00000 368 1.3876 0.00000 369 1.4416 0.00000 370 1.5398 0.00000 371 1.5751 0.00000 372 1.6626 0.00000 373 1.7145 0.00000 374 1.7548 0.00000 375 1.7572 0.00000 376 1.8501 0.00000 377 1.9736 0.00000 378 2.0786 0.00000 379 2.0858 0.00000 380 2.2612 0.00000 381 2.2667 0.00000 382 2.7296 0.00000 383 2.7568 0.00000 384 2.7643 0.00000 385 2.8049 0.00000 386 2.9537 0.00000 387 3.0546 0.00000 388 3.3002 0.00000 389 3.3019 0.00000 390 3.3330 0.00000 391 3.3609 0.00000 392 3.7509 0.00000 393 3.7953 0.00000 394 3.9083 0.00000 395 3.9439 0.00000 396 4.0069 0.00000 397 4.0744 0.00000 398 4.1174 0.00000 399 4.2279 0.00000 400 4.2408 0.00000 401 4.5956 0.00000 402 4.9895 0.00000 403 5.0313 0.00000 404 5.0357 0.00000 405 5.0765 0.00000 406 5.2048 0.00000 407 5.2359 0.00000 408 5.3535 0.00000 409 5.4011 0.00000 410 5.4301 0.00000 411 5.4470 0.00000 412 5.5114 0.00000 413 5.6226 0.00000 414 5.7101 0.00000 415 5.7293 0.00000 416 5.7860 0.00000 417 5.8454 0.00000 418 5.9070 0.00000 419 5.9536 0.00000 420 5.9624 0.00000 421 5.9670 0.00000 422 5.9808 0.00000 423 5.9960 0.00000 424 6.0319 0.00000 425 6.0475 0.00000 426 6.0921 0.00000 427 6.1455 0.00000 428 6.2268 0.00000 429 6.3687 0.00000 430 6.4627 0.00000 431 6.4905 0.00000 432 6.5396 0.00000 433 6.6005 0.00000 434 6.6837 0.00000 435 6.7277 0.00000 436 6.7454 0.00000 437 6.7683 0.00000 438 6.8011 0.00000 439 6.8165 0.00000 440 6.8558 0.00000 441 6.8937 0.00000 442 6.9414 0.00000 443 6.9768 0.00000 444 7.0318 0.00000 445 7.0967 0.00000 446 7.2236 0.00000 447 7.2420 0.00000 448 7.3188 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2724 1.00000 3 -21.4745 1.00000 4 -20.6612 1.00000 5 -10.3164 1.00000 6 -9.8888 1.00000 7 -9.5940 1.00000 8 -9.5398 1.00000 9 -8.9146 1.00000 10 -8.3046 1.00000 11 -8.3020 1.00000 12 -8.2345 1.00000 13 -7.6096 1.00000 14 -7.4246 1.00000 15 -7.4133 1.00000 16 -7.3744 1.00000 17 -7.2843 1.00000 18 -7.1090 1.00000 19 -7.0940 1.00000 20 -7.0789 1.00000 21 -7.0754 1.00000 22 -7.0580 1.00000 23 -6.9207 1.00000 24 -6.8925 1.00000 25 -6.8444 1.00000 26 -6.8136 1.00000 27 -6.7373 1.00000 28 -6.7361 1.00000 29 -6.6927 1.00000 30 -6.6709 1.00000 31 -6.6640 1.00000 32 -6.5664 1.00000 33 -6.5617 1.00000 34 -6.5270 1.00000 35 -6.4555 1.00000 36 -6.4545 1.00000 37 -6.4400 1.00000 38 -6.3636 1.00000 39 -6.3441 1.00000 40 -6.3378 1.00000 41 -6.3344 1.00000 42 -6.3174 1.00000 43 -6.3118 1.00000 44 -6.3098 1.00000 45 -6.2027 1.00000 46 -6.1996 1.00000 47 -6.1816 1.00000 48 -6.1398 1.00000 49 -6.0964 1.00000 50 -6.0890 1.00000 51 -6.0263 1.00000 52 -6.0231 1.00000 53 -6.0077 1.00000 54 -5.9936 1.00000 55 -5.9771 1.00000 56 -5.9704 1.00000 57 -5.9557 1.00000 58 -5.9459 1.00000 59 -5.9413 1.00000 60 -5.9314 1.00000 61 -5.9271 1.00000 62 -5.9204 1.00000 63 -5.9185 1.00000 64 -5.9177 1.00000 65 -5.8447 1.00000 66 -5.8359 1.00000 67 -5.7939 1.00000 68 -5.7610 1.00000 69 -5.7511 1.00000 70 -5.6990 1.00000 71 -5.6665 1.00000 72 -5.6374 1.00000 73 -5.5852 1.00000 74 -5.5743 1.00000 75 -5.5716 1.00000 76 -5.5336 1.00000 77 -5.5125 1.00000 78 -5.5067 1.00000 79 -5.3793 1.00000 80 -5.3777 1.00000 81 -5.2695 1.00000 82 -5.2631 1.00000 83 -5.2244 1.00000 84 -5.2031 1.00000 85 -5.1687 1.00000 86 -5.1521 1.00000 87 -5.1388 1.00000 88 -5.0641 1.00000 89 -5.0510 1.00000 90 -5.0383 1.00000 91 -5.0323 1.00000 92 -4.9986 1.00000 93 -4.9844 1.00000 94 -4.9655 1.00000 95 -4.9561 1.00000 96 -4.9220 1.00000 97 -4.8887 1.00000 98 -4.8625 1.00000 99 -4.8320 1.00000 100 -4.8021 1.00000 101 -4.7643 1.00000 102 -4.7591 1.00000 103 -4.7475 1.00000 104 -4.7231 1.00000 105 -4.7194 1.00000 106 -4.6941 1.00000 107 -4.6822 1.00000 108 -4.6531 1.00000 109 -4.6042 1.00000 110 -4.5943 1.00000 111 -4.5730 1.00000 112 -4.5713 1.00000 113 -4.5372 1.00000 114 -4.5233 1.00000 115 -4.4859 1.00000 116 -4.4731 1.00000 117 -4.4335 1.00000 118 -4.3554 1.00000 119 -4.3468 1.00000 120 -4.3424 1.00000 121 -4.3058 1.00000 122 -4.2943 1.00000 123 -4.2536 1.00000 124 -4.2223 1.00000 125 -4.1903 1.00000 126 -4.1481 1.00000 127 -4.1358 1.00000 128 -4.1314 1.00000 129 -4.1196 1.00000 130 -4.1061 1.00000 131 -4.0917 1.00000 132 -4.0337 1.00000 133 -4.0319 1.00000 134 -4.0263 1.00000 135 -4.0230 1.00000 136 -4.0160 1.00000 137 -3.9680 1.00000 138 -3.9650 1.00000 139 -3.9587 1.00000 140 -3.9442 1.00000 141 -3.9326 1.00000 142 -3.9136 1.00000 143 -3.9089 1.00000 144 -3.8725 1.00000 145 -3.8529 1.00000 146 -3.8325 1.00000 147 -3.7470 1.00000 148 -3.7372 1.00000 149 -3.7305 1.00000 150 -3.7249 1.00000 151 -3.7160 1.00000 152 -3.7135 1.00000 153 -3.6890 1.00000 154 -3.6463 1.00000 155 -3.6429 1.00000 156 -3.6246 1.00000 157 -3.6059 1.00000 158 -3.6021 1.00000 159 -3.5778 1.00000 160 -3.5698 1.00000 161 -3.5435 1.00000 162 -3.5345 1.00000 163 -3.5305 1.00000 164 -3.5193 1.00000 165 -3.5122 1.00000 166 -3.5067 1.00000 167 -3.4882 1.00000 168 -3.4819 1.00000 169 -3.4612 1.00000 170 -3.4531 1.00000 171 -3.4132 1.00000 172 -3.4066 1.00000 173 -3.3853 1.00000 174 -3.3789 1.00000 175 -3.3710 1.00000 176 -3.3605 1.00000 177 -3.3519 1.00000 178 -3.3468 1.00000 179 -3.3333 1.00000 180 -3.3216 1.00000 181 -3.3128 1.00000 182 -3.2621 1.00000 183 -3.2537 1.00000 184 -3.2361 1.00000 185 -3.2131 1.00000 186 -3.2057 1.00000 187 -3.2020 1.00000 188 -3.1881 1.00000 189 -3.1739 1.00000 190 -3.1680 1.00000 191 -3.1621 1.00000 192 -3.1504 1.00000 193 -3.1412 1.00000 194 -3.1317 1.00000 195 -3.1269 1.00000 196 -3.1218 1.00000 197 -3.1096 1.00000 198 -3.0840 1.00000 199 -3.0566 1.00000 200 -2.9661 1.00000 201 -2.9632 1.00000 202 -2.9480 1.00000 203 -2.9314 1.00000 204 -2.8844 1.00000 205 -2.8761 1.00000 206 -2.8685 1.00000 207 -2.8477 1.00000 208 -2.8399 1.00000 209 -2.8267 1.00000 210 -2.7568 1.00000 211 -2.7426 1.00000 212 -2.7359 1.00000 213 -2.7335 1.00000 214 -2.7249 1.00000 215 -2.5925 1.00000 216 -2.5871 1.00000 217 -2.5706 1.00000 218 -2.5661 1.00000 219 -2.5603 1.00000 220 -2.5206 1.00000 221 -2.4235 1.00000 222 -2.4117 1.00000 223 -2.4015 1.00000 224 -2.3959 1.00000 225 -2.3900 1.00000 226 -2.3871 1.00000 227 -2.3855 1.00000 228 -2.3817 1.00000 229 -2.3766 1.00000 230 -2.3684 1.00000 231 -2.3518 1.00000 232 -2.3291 1.00000 233 -2.3117 1.00000 234 -2.2946 1.00000 235 -2.2876 1.00000 236 -2.2778 1.00000 237 -2.2328 1.00000 238 -2.1995 1.00000 239 -2.1947 1.00000 240 -2.1865 1.00000 241 -2.1858 1.00000 242 -2.1379 1.00000 243 -2.1214 1.00000 244 -2.1105 1.00000 245 -2.0523 1.00000 246 -2.0189 1.00000 247 -1.9904 1.00000 248 -1.9845 1.00000 249 -1.9434 1.00000 250 -1.9366 1.00000 251 -1.9285 1.00000 252 -1.9167 1.00000 253 -1.8340 1.00000 254 -1.8278 1.00000 255 -1.8107 1.00000 256 -1.7997 1.00000 257 -1.7371 1.00000 258 -1.7291 1.00000 259 -1.6514 1.00000 260 -1.6331 1.00000 261 -1.6266 1.00000 262 -1.6079 1.00000 263 -1.6018 1.00000 264 -1.5889 1.00000 265 -1.5836 1.00000 266 -1.5513 1.00000 267 -1.5389 1.00000 268 -1.4522 1.00000 269 -1.4428 1.00000 270 -1.4270 1.00000 271 -1.4194 1.00000 272 -1.4163 1.00000 273 -1.4024 1.00000 274 -1.3627 1.00000 275 -1.3583 1.00000 276 -1.3419 1.00000 277 -1.3314 1.00000 278 -1.3275 1.00000 279 -1.3216 1.00000 280 -1.3166 1.00000 281 -1.2936 1.00000 282 -1.2838 1.00000 283 -1.2790 1.00000 284 -1.2521 1.00000 285 -1.2297 1.00000 286 -1.2205 1.00000 287 -1.2076 1.00000 288 -1.1781 1.00000 289 -1.1594 1.00000 290 -1.1260 1.00000 291 -1.1238 1.00000 292 -1.0786 1.00000 293 -1.0663 1.00000 294 -1.0626 1.00000 295 -1.0593 1.00000 296 -1.0451 1.00000 297 -1.0145 1.00000 298 -0.9082 1.00000 299 -0.8966 1.00000 300 -0.8752 1.00000 301 -0.8550 1.00000 302 -0.8426 1.00000 303 -0.8393 1.00000 304 -0.8137 1.00000 305 -0.7946 1.00000 306 -0.7767 1.00000 307 -0.7388 1.00000 308 -0.7244 1.00000 309 -0.7074 1.00000 310 -0.6699 1.00000 311 -0.6557 1.00000 312 -0.6548 1.00000 313 -0.6373 1.00000 314 -0.6066 1.00000 315 -0.5914 1.00000 316 -0.5888 1.00000 317 -0.5401 1.00000 318 -0.5357 1.00000 319 -0.5316 1.00000 320 -0.5232 1.00000 321 -0.4783 1.00000 322 -0.4724 1.00000 323 -0.4398 1.00000 324 -0.4308 1.00000 325 -0.4171 1.00000 326 -0.4090 1.00000 327 -0.4054 1.00000 328 -0.3923 1.00001 329 -0.3876 1.00001 330 -0.3584 1.00039 331 -0.3550 1.00054 332 -0.3446 1.00140 333 -0.3440 1.00148 334 -0.3290 1.00488 335 -0.3239 1.00696 336 -0.2801 1.03488 337 -0.2355 0.72227 338 -0.2138 0.36696 339 -0.2036 0.21392 340 -0.1959 0.12018 341 -0.1557 -0.03421 342 -0.1464 -0.02729 343 -0.1431 -0.02426 344 -0.1411 -0.02248 345 -0.1354 -0.01738 346 -0.1282 -0.01183 347 -0.1116 -0.00391 348 -0.1085 -0.00309 349 0.0155 -0.00000 350 0.0446 -0.00000 351 0.0496 -0.00000 352 0.0739 -0.00000 353 0.0879 -0.00000 354 0.1036 -0.00000 355 0.1187 -0.00000 356 0.1207 -0.00000 357 0.3165 -0.00000 358 0.4365 -0.00000 359 0.4491 -0.00000 360 0.4500 -0.00000 361 0.5478 -0.00000 362 0.5923 -0.00000 363 0.6267 -0.00000 364 0.6349 -0.00000 365 0.7227 -0.00000 366 1.2559 0.00000 367 1.3822 0.00000 368 1.3881 0.00000 369 1.4381 0.00000 370 1.5125 0.00000 371 1.5881 0.00000 372 1.6708 0.00000 373 1.7170 0.00000 374 1.7538 0.00000 375 1.7565 0.00000 376 1.8614 0.00000 377 1.9695 0.00000 378 2.0764 0.00000 379 2.0820 0.00000 380 2.2596 0.00000 381 2.2648 0.00000 382 2.7289 0.00000 383 2.7536 0.00000 384 2.7688 0.00000 385 2.8005 0.00000 386 2.9369 0.00000 387 3.0748 0.00000 388 3.3007 0.00000 389 3.3038 0.00000 390 3.3287 0.00000 391 3.3582 0.00000 392 3.7542 0.00000 393 3.8088 0.00000 394 3.8762 0.00000 395 3.9307 0.00000 396 4.0334 0.00000 397 4.0729 0.00000 398 4.0992 0.00000 399 4.2250 0.00000 400 4.2545 0.00000 401 4.6128 0.00000 402 4.9286 0.00000 403 5.0289 0.00000 404 5.0379 0.00000 405 5.1444 0.00000 406 5.2132 0.00000 407 5.2710 0.00000 408 5.3604 0.00000 409 5.4091 0.00000 410 5.4167 0.00000 411 5.4597 0.00000 412 5.5028 0.00000 413 5.5752 0.00000 414 5.6855 0.00000 415 5.7407 0.00000 416 5.7831 0.00000 417 5.8354 0.00000 418 5.8954 0.00000 419 5.9126 0.00000 420 5.9567 0.00000 421 5.9691 0.00000 422 5.9767 0.00000 423 5.9890 0.00000 424 6.0083 0.00000 425 6.0372 0.00000 426 6.1045 0.00000 427 6.1807 0.00000 428 6.2536 0.00000 429 6.3447 0.00000 430 6.4452 0.00000 431 6.4852 0.00000 432 6.6104 0.00000 433 6.6382 0.00000 434 6.6772 0.00000 435 6.7094 0.00000 436 6.7421 0.00000 437 6.7703 0.00000 438 6.7757 0.00000 439 6.8223 0.00000 440 6.8645 0.00000 441 6.8954 0.00000 442 6.9193 0.00000 443 6.9661 0.00000 444 7.0138 0.00000 445 7.1568 0.00000 446 7.2269 0.00000 447 7.2634 0.00000 448 7.3811 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1742 1.00000 2 -22.2725 1.00000 3 -21.4746 1.00000 4 -20.6613 1.00000 5 -10.3164 1.00000 6 -9.8887 1.00000 7 -9.5409 1.00000 8 -9.1317 1.00000 9 -9.1286 1.00000 10 -9.1262 1.00000 11 -7.8147 1.00000 12 -7.7848 1.00000 13 -7.7792 1.00000 14 -7.4466 1.00000 15 -7.4328 1.00000 16 -7.4250 1.00000 17 -7.3597 1.00000 18 -6.9964 1.00000 19 -6.9598 1.00000 20 -6.9577 1.00000 21 -6.9534 1.00000 22 -6.9511 1.00000 23 -6.9455 1.00000 24 -6.8368 1.00000 25 -6.6775 1.00000 26 -6.6698 1.00000 27 -6.6612 1.00000 28 -6.6542 1.00000 29 -6.6486 1.00000 30 -6.6412 1.00000 31 -6.5962 1.00000 32 -6.5921 1.00000 33 -6.5902 1.00000 34 -6.5881 1.00000 35 -6.5840 1.00000 36 -6.5792 1.00000 37 -6.4519 1.00000 38 -6.4457 1.00000 39 -6.4441 1.00000 40 -6.4422 1.00000 41 -6.4383 1.00000 42 -6.4323 1.00000 43 -6.3947 1.00000 44 -6.3925 1.00000 45 -6.3866 1.00000 46 -6.3537 1.00000 47 -6.3160 1.00000 48 -6.1572 1.00000 49 -6.1491 1.00000 50 -6.1451 1.00000 51 -6.1433 1.00000 52 -6.1400 1.00000 53 -6.1357 1.00000 54 -6.0347 1.00000 55 -6.0209 1.00000 56 -6.0145 1.00000 57 -5.9889 1.00000 58 -5.9458 1.00000 59 -5.9455 1.00000 60 -5.9430 1.00000 61 -5.9413 1.00000 62 -5.9403 1.00000 63 -5.7720 1.00000 64 -5.6695 1.00000 65 -5.6666 1.00000 66 -5.6469 1.00000 67 -5.6421 1.00000 68 -5.6418 1.00000 69 -5.6378 1.00000 70 -5.6357 1.00000 71 -5.6346 1.00000 72 -5.6247 1.00000 73 -5.6034 1.00000 74 -5.5989 1.00000 75 -5.5684 1.00000 76 -5.5086 1.00000 77 -5.5067 1.00000 78 -5.4998 1.00000 79 -5.4985 1.00000 80 -5.4961 1.00000 81 -5.4916 1.00000 82 -5.3810 1.00000 83 -5.3766 1.00000 84 -5.3584 1.00000 85 -5.1746 1.00000 86 -5.1538 1.00000 87 -5.1478 1.00000 88 -5.0738 1.00000 89 -5.0295 1.00000 90 -5.0251 1.00000 91 -5.0220 1.00000 92 -5.0205 1.00000 93 -5.0160 1.00000 94 -5.0071 1.00000 95 -4.9982 1.00000 96 -4.9933 1.00000 97 -4.9906 1.00000 98 -4.9895 1.00000 99 -4.8840 1.00000 100 -4.8764 1.00000 101 -4.8736 1.00000 102 -4.8060 1.00000 103 -4.7561 1.00000 104 -4.6910 1.00000 105 -4.6843 1.00000 106 -4.6815 1.00000 107 -4.6733 1.00000 108 -4.6669 1.00000 109 -4.6588 1.00000 110 -4.6293 1.00000 111 -4.5293 1.00000 112 -4.5275 1.00000 113 -4.5080 1.00000 114 -4.4045 1.00000 115 -4.4022 1.00000 116 -4.3836 1.00000 117 -4.3127 1.00000 118 -4.3046 1.00000 119 -4.3017 1.00000 120 -4.2988 1.00000 121 -4.2963 1.00000 122 -4.2930 1.00000 123 -4.2903 1.00000 124 -4.2879 1.00000 125 -4.2809 1.00000 126 -4.2775 1.00000 127 -4.2738 1.00000 128 -4.2690 1.00000 129 -4.1994 1.00000 130 -4.0253 1.00000 131 -4.0040 1.00000 132 -3.9975 1.00000 133 -3.9735 1.00000 134 -3.9718 1.00000 135 -3.9645 1.00000 136 -3.9603 1.00000 137 -3.9536 1.00000 138 -3.9347 1.00000 139 -3.9125 1.00000 140 -3.9040 1.00000 141 -3.8328 1.00000 142 -3.8291 1.00000 143 -3.8208 1.00000 144 -3.8170 1.00000 145 -3.8108 1.00000 146 -3.8077 1.00000 147 -3.7337 1.00000 148 -3.7296 1.00000 149 -3.7261 1.00000 150 -3.7229 1.00000 151 -3.7196 1.00000 152 -3.7171 1.00000 153 -3.7140 1.00000 154 -3.6995 1.00000 155 -3.6863 1.00000 156 -3.6563 1.00000 157 -3.6497 1.00000 158 -3.6434 1.00000 159 -3.6418 1.00000 160 -3.6293 1.00000 161 -3.6247 1.00000 162 -3.5868 1.00000 163 -3.5768 1.00000 164 -3.5696 1.00000 165 -3.5121 1.00000 166 -3.5062 1.00000 167 -3.4708 1.00000 168 -3.4512 1.00000 169 -3.4417 1.00000 170 -3.4377 1.00000 171 -3.4333 1.00000 172 -3.4291 1.00000 173 -3.4248 1.00000 174 -3.4222 1.00000 175 -3.4174 1.00000 176 -3.4109 1.00000 177 -3.4051 1.00000 178 -3.3919 1.00000 179 -3.3870 1.00000 180 -3.3706 1.00000 181 -3.3445 1.00000 182 -3.3415 1.00000 183 -3.3351 1.00000 184 -3.2905 1.00000 185 -3.2849 1.00000 186 -3.2737 1.00000 187 -3.2556 1.00000 188 -3.2531 1.00000 189 -3.2383 1.00000 190 -3.2071 1.00000 191 -3.1834 1.00000 192 -3.1320 1.00000 193 -3.1108 1.00000 194 -3.1066 1.00000 195 -3.1011 1.00000 196 -3.0903 1.00000 197 -3.0005 1.00000 198 -2.9962 1.00000 199 -2.9919 1.00000 200 -2.9868 1.00000 201 -2.9794 1.00000 202 -2.9599 1.00000 203 -2.9352 1.00000 204 -2.9213 1.00000 205 -2.9138 1.00000 206 -2.8893 1.00000 207 -2.8386 1.00000 208 -2.8118 1.00000 209 -2.8068 1.00000 210 -2.7151 1.00000 211 -2.6951 1.00000 212 -2.6919 1.00000 213 -2.4462 1.00000 214 -2.4380 1.00000 215 -2.4251 1.00000 216 -2.3690 1.00000 217 -2.3610 1.00000 218 -2.3586 1.00000 219 -2.3523 1.00000 220 -2.3470 1.00000 221 -2.3422 1.00000 222 -2.3222 1.00000 223 -2.3149 1.00000 224 -2.3057 1.00000 225 -2.3015 1.00000 226 -2.2656 1.00000 227 -2.2485 1.00000 228 -2.2392 1.00000 229 -2.2289 1.00000 230 -2.2148 1.00000 231 -2.2083 1.00000 232 -2.2013 1.00000 233 -2.1949 1.00000 234 -2.1903 1.00000 235 -2.1810 1.00000 236 -2.1756 1.00000 237 -2.1652 1.00000 238 -2.1608 1.00000 239 -2.0897 1.00000 240 -2.0801 1.00000 241 -2.0746 1.00000 242 -2.0677 1.00000 243 -2.0620 1.00000 244 -2.0590 1.00000 245 -2.0399 1.00000 246 -2.0327 1.00000 247 -1.9776 1.00000 248 -1.9403 1.00000 249 -1.9346 1.00000 250 -1.9285 1.00000 251 -1.9235 1.00000 252 -1.9211 1.00000 253 -1.9085 1.00000 254 -1.9031 1.00000 255 -1.8859 1.00000 256 -1.8741 1.00000 257 -1.8707 1.00000 258 -1.8548 1.00000 259 -1.8333 1.00000 260 -1.8308 1.00000 261 -1.8231 1.00000 262 -1.6079 1.00000 263 -1.5939 1.00000 264 -1.5711 1.00000 265 -1.4894 1.00000 266 -1.4842 1.00000 267 -1.4804 1.00000 268 -1.4366 1.00000 269 -1.4295 1.00000 270 -1.4233 1.00000 271 -1.4211 1.00000 272 -1.4178 1.00000 273 -1.3949 1.00000 274 -1.3262 1.00000 275 -1.3226 1.00000 276 -1.3055 1.00000 277 -1.2223 1.00000 278 -1.2130 1.00000 279 -1.2086 1.00000 280 -1.2042 1.00000 281 -1.1996 1.00000 282 -1.1956 1.00000 283 -1.1866 1.00000 284 -1.1812 1.00000 285 -1.1592 1.00000 286 -1.0983 1.00000 287 -1.0750 1.00000 288 -1.0672 1.00000 289 -1.0534 1.00000 290 -1.0517 1.00000 291 -1.0461 1.00000 292 -1.0424 1.00000 293 -1.0377 1.00000 294 -1.0360 1.00000 295 -1.0328 1.00000 296 -1.0286 1.00000 297 -1.0060 1.00000 298 -0.9980 1.00000 299 -0.9959 1.00000 300 -0.9902 1.00000 301 -0.9457 1.00000 302 -0.9357 1.00000 303 -0.9071 1.00000 304 -0.8347 1.00000 305 -0.7628 1.00000 306 -0.7555 1.00000 307 -0.7452 1.00000 308 -0.7383 1.00000 309 -0.7353 1.00000 310 -0.6909 1.00000 311 -0.6408 1.00000 312 -0.6362 1.00000 313 -0.6266 1.00000 314 -0.5696 1.00000 315 -0.5593 1.00000 316 -0.5568 1.00000 317 -0.5536 1.00000 318 -0.5484 1.00000 319 -0.5298 1.00000 320 -0.5246 1.00000 321 -0.5203 1.00000 322 -0.5019 1.00000 323 -0.4650 1.00000 324 -0.4583 1.00000 325 -0.4537 1.00000 326 -0.4504 1.00000 327 -0.4425 1.00000 328 -0.4335 1.00000 329 -0.4202 1.00000 330 -0.4123 1.00000 331 -0.4034 1.00000 332 -0.3975 1.00000 333 -0.3947 1.00001 334 -0.3934 1.00001 335 -0.3901 1.00001 336 -0.3840 1.00002 337 -0.3807 1.00003 338 -0.3781 1.00005 339 -0.3762 1.00006 340 -0.3548 1.00055 341 -0.3469 1.00115 342 -0.3435 1.00154 343 -0.2321 0.67121 344 -0.1171 -0.00584 345 -0.1104 -0.00357 346 -0.1072 -0.00279 347 -0.1005 -0.00160 348 -0.0974 -0.00122 349 -0.0792 -0.00021 350 -0.0562 -0.00001 351 -0.0546 -0.00001 352 -0.0200 -0.00000 353 0.2169 -0.00000 354 0.2198 -0.00000 355 0.2344 -0.00000 356 0.2385 -0.00000 357 0.2400 -0.00000 358 0.2455 -0.00000 359 0.4450 -0.00000 360 0.4538 -0.00000 361 0.4614 -0.00000 362 0.4666 -0.00000 363 0.4699 -0.00000 364 0.4709 -0.00000 365 0.5674 -0.00000 366 0.5869 -0.00000 367 0.6526 -0.00000 368 0.9758 -0.00000 369 0.9919 -0.00000 370 1.0972 -0.00000 371 1.4505 0.00000 372 1.4863 0.00000 373 1.5022 0.00000 374 1.5113 0.00000 375 1.5152 0.00000 376 1.6162 0.00000 377 1.6733 0.00000 378 2.4917 0.00000 379 2.5388 0.00000 380 2.5828 0.00000 381 2.6630 0.00000 382 2.6886 0.00000 383 2.8208 0.00000 384 3.0715 0.00000 385 3.0750 0.00000 386 3.0765 0.00000 387 3.5428 0.00000 388 3.5469 0.00000 389 3.5551 0.00000 390 3.7543 0.00000 391 3.7633 0.00000 392 3.7821 0.00000 393 3.8050 0.00000 394 3.8113 0.00000 395 3.9481 0.00000 396 4.0062 0.00000 397 4.0163 0.00000 398 4.0260 0.00000 399 4.4160 0.00000 400 4.4241 0.00000 401 4.4353 0.00000 402 4.6334 0.00000 403 4.6847 0.00000 404 4.7199 0.00000 405 4.7323 0.00000 406 4.8482 0.00000 407 5.0152 0.00000 408 5.2239 0.00000 409 5.3209 0.00000 410 5.3661 0.00000 411 5.5028 0.00000 412 5.5497 0.00000 413 5.7133 0.00000 414 5.7474 0.00000 415 5.7917 0.00000 416 5.8214 0.00000 417 5.8593 0.00000 418 5.8910 0.00000 419 5.9480 0.00000 420 5.9876 0.00000 421 6.0125 0.00000 422 6.0639 0.00000 423 6.1177 0.00000 424 6.1985 0.00000 425 6.2200 0.00000 426 6.3287 0.00000 427 6.3646 0.00000 428 6.3966 0.00000 429 6.4244 0.00000 430 6.4558 0.00000 431 6.4772 0.00000 432 6.5422 0.00000 433 6.5839 0.00000 434 6.6011 0.00000 435 6.6212 0.00000 436 6.6280 0.00000 437 6.6820 0.00000 438 6.7552 0.00000 439 6.8663 0.00000 440 6.9590 0.00000 441 6.9791 0.00000 442 7.0456 0.00000 443 7.4177 0.00000 444 7.5911 0.00000 445 7.7182 0.00000 446 7.8140 0.00000 447 7.8485 0.00000 448 7.9604 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 -6.697 0.000 -0.001 -0.012 -0.000 -6.794 0.000 -0.001 0.000 -6.581 -0.000 0.001 -0.012 0.000 -6.681 -0.000 -0.001 -0.000 -6.573 -0.000 0.001 -0.001 -0.000 -6.673 -0.012 0.001 -0.000 -6.583 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.697 -0.000 -0.011 0.001 -6.794 0.000 -0.001 -0.011 -0.000 -6.875 0.000 -0.001 0.000 -6.681 -0.000 0.001 -0.011 0.000 -6.765 -0.000 -0.001 -0.000 -6.673 -0.000 0.001 -0.001 -0.000 -6.758 -0.011 0.001 -0.000 -6.683 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.794 -0.000 -0.011 0.001 -0.000 -0.000 -0.036 -0.000 0.000 -0.000 -0.000 -0.035 -0.000 -0.000 -0.053 -0.000 0.000 -0.000 -0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.697 0.000 -0.001 -0.012 -0.000 -6.794 0.000 -0.001 0.000 -6.581 -0.000 0.001 -0.012 0.000 -6.681 -0.000 -0.001 -0.000 -6.573 -0.000 0.001 -0.001 -0.000 -6.673 -0.012 0.001 -0.000 -6.583 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.697 -0.000 -0.011 0.001 -6.794 0.000 -0.001 -0.011 -0.000 -6.875 0.000 -0.001 0.000 -6.681 -0.000 0.001 -0.011 0.000 -6.765 -0.000 -0.001 -0.000 -6.673 -0.000 0.001 -0.001 -0.000 -6.758 -0.011 0.001 -0.000 -6.683 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.794 -0.000 -0.011 0.001 -0.000 -0.000 -0.036 -0.000 0.000 -0.000 -0.000 -0.035 -0.000 -0.000 -0.053 -0.000 0.000 -0.000 -0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.169 0.005 -0.006 -0.237 0.001 -2.130 -0.004 0.004 0.054 -0.001 0.002 -0.001 0.000 0.000 -0.051 -0.000 0.005 4.027 -0.003 0.009 -0.235 -0.004 -2.228 0.003 -0.006 0.060 0.002 -0.000 -0.268 0.001 0.000 0.016 -0.006 -0.003 4.357 -0.003 0.005 0.004 0.003 -2.776 0.001 -0.003 0.850 -0.138 0.000 -0.331 0.000 -0.000 -0.237 0.009 -0.003 4.007 0.007 0.063 -0.006 0.001 -2.215 -0.006 -0.004 0.000 0.000 0.000 -0.268 0.000 0.001 -0.235 0.005 0.007 3.165 -0.001 0.051 -0.003 -0.005 -2.129 -0.002 0.001 -0.050 -0.001 0.001 0.003 -2.130 -0.004 0.004 0.063 -0.001 2.725 0.004 -0.002 0.069 0.001 -0.000 -0.000 -0.000 -0.000 0.050 0.000 -0.004 -2.228 0.003 -0.006 0.051 0.004 2.258 -0.002 0.005 0.072 -0.002 0.000 0.254 -0.001 -0.000 -0.018 0.004 0.003 -2.776 0.001 -0.003 -0.002 -0.002 2.972 0.000 0.002 -0.738 0.096 -0.000 0.384 0.000 0.000 0.054 -0.006 0.001 -2.215 -0.005 0.069 0.005 0.000 2.249 0.005 0.004 -0.001 -0.000 0.000 0.254 0.000 -0.001 0.060 -0.003 -0.006 -2.129 0.001 0.072 0.002 0.005 2.725 0.001 0.000 0.049 0.000 -0.000 -0.003 0.002 0.002 0.850 -0.004 -0.002 -0.000 -0.002 -0.738 0.004 0.001 2.322 -0.471 0.000 0.190 0.000 -0.000 -0.001 -0.000 -0.138 0.000 0.001 -0.000 0.000 0.096 -0.001 0.000 -0.471 0.119 -0.000 -0.069 0.000 0.000 0.000 -0.268 0.000 0.000 -0.050 -0.000 0.254 -0.000 -0.000 0.049 0.000 -0.000 0.280 -0.000 -0.000 -0.014 0.000 0.001 -0.331 0.000 -0.001 -0.000 -0.001 0.384 0.000 0.000 0.190 -0.069 -0.000 0.155 0.000 0.000 -0.051 0.000 0.000 -0.268 0.001 0.050 -0.000 0.000 0.254 -0.000 0.000 0.000 -0.000 0.000 0.280 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 -0.014 0.000 0.000 0.001 -0.000 -0.000 0.008 -0.000 0.000 0.000 0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.018 0.000 -0.000 -0.000 0.000 -0.000 -0.014 -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) -37.63719 E6 (eV) : -19.8860 E8 (eV) : -17.7512 % 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 385096.32124384355.19444************ -196.38365 288.80354 136.80059 Hartree395286.13663394703.51191************ -75.59345 203.81388 176.40916 E(xc) -2990.84714 -2991.55770 -3010.55206 -0.48844 0.29721 -0.24028 Local ************************798426.99280 245.78804 -486.02265 -322.25276 n-local 309.31585 308.68669 245.49984 -0.45925 0.47800 -0.86718 augment 3336.01861 3337.37703 3450.17050 1.28919 -0.84080 0.52641 Kinetic 9853.13179 9860.22451 10172.07858 25.57735 -6.29741 10.37710 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.60788 -39.54647 -26.55919 -0.00019 -0.01958 -0.03365 ------------------------------------------------------------------------------------- Total -64.83187 -65.56035 2.21521 -0.27040 0.21219 0.71939 in kB -33.58660 -33.96400 1.14760 -0.14008 0.10993 0.37269 external pressure = -22.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.639E+00 0.341E-03 0.286E+04 0.644E+00 0.542E-02 -.286E+04 -.965E-02 -.428E-03 -.105E+01 0.286E-03 -.750E-03 -.283E-03 -.217E+00 -.243E+00 0.286E+04 0.214E+00 0.253E+00 -.286E+04 0.160E-02 -.127E-01 -.104E+01 0.385E-03 0.209E-03 -.621E-03 -.264E+00 -.359E+00 0.286E+04 0.260E+00 0.362E+00 -.286E+04 0.835E-02 0.370E-02 -.105E+01 -.637E-03 -.108E-02 -.344E-03 -.167E+00 -.384E+00 0.286E+04 0.157E+00 0.394E+00 -.286E+04 0.734E-02 -.525E-02 -.110E+01 0.526E-04 -.871E-03 -.886E-03 -.742E+00 -.356E+00 0.286E+04 0.733E+00 0.327E+00 -.286E+04 0.937E-02 0.295E-01 -.106E+01 0.616E-03 0.539E-03 0.821E-04 -.168E+01 -.642E+00 0.286E+04 0.161E+01 0.613E+00 -.286E+04 0.747E-01 0.322E-01 -.109E+01 -.227E-03 0.974E-03 -.230E-03 -.801E+00 -.221E+00 0.286E+04 0.797E+00 0.208E+00 -.286E+04 0.473E-02 0.101E-01 -.110E+01 -.517E-03 0.208E-03 0.246E-03 -.238E+00 -.375E+00 0.286E+04 0.212E+00 0.393E+00 -.286E+04 0.244E-01 -.138E-01 -.107E+01 0.778E-03 0.120E-02 -.396E-03 0.153E+00 0.128E+01 0.286E+04 -.156E+00 -.122E+01 -.286E+04 0.196E-02 -.590E-01 -.110E+01 -.437E-03 -.609E-03 -.593E-03 0.304E+00 0.821E+00 0.286E+04 -.292E+00 -.782E+00 -.286E+04 -.149E-01 -.384E-01 -.107E+01 0.400E-03 -.111E-02 -.245E-03 0.189E+00 0.501E+00 0.286E+04 -.181E+00 -.490E+00 -.286E+04 -.682E-02 -.838E-02 -.111E+01 -.288E-05 0.369E-03 -.204E-03 0.575E+00 0.289E+00 0.286E+04 -.596E+00 -.265E+00 -.286E+04 0.209E-01 -.214E-01 -.108E+01 -.503E-04 -.137E-02 -.468E-03 0.886E+00 -.457E-01 0.286E+04 -.835E+00 0.200E-01 -.286E+04 -.494E-01 0.270E-01 -.108E+01 -.953E-03 0.857E-03 0.245E-03 0.771E+00 -.110E+00 0.286E+04 -.763E+00 0.863E-01 -.286E+04 -.928E-02 0.258E-01 -.107E+01 -.527E-03 -.178E-04 0.283E-03 0.986E+00 0.324E-01 0.286E+04 -.950E+00 -.327E-01 -.286E+04 -.397E-01 0.107E-02 -.108E+01 0.398E-03 0.110E-02 0.104E-04 0.748E+00 0.297E-01 0.286E+04 -.751E+00 -.249E-01 -.286E+04 -.143E-02 -.373E-02 -.985E+00 0.426E-03 0.344E-03 -.255E-04 0.331E+00 -.109E+01 0.105E+04 -.332E+00 0.107E+01 -.105E+04 0.376E-02 0.133E-01 -.400E+00 0.245E-03 -.543E-03 -.255E-03 -.997E+00 -.195E+00 0.106E+04 0.102E+01 0.198E+00 -.106E+04 -.190E-01 -.728E-02 -.378E+00 0.229E-03 -.658E-03 -.295E-03 -.181E+01 -.141E+01 0.105E+04 0.180E+01 0.142E+01 -.105E+04 0.753E-02 -.106E-01 -.391E+00 0.314E-03 -.861E-03 -.520E-03 0.389E+01 -.122E+01 0.105E+04 -.388E+01 0.121E+01 -.105E+04 0.538E-03 0.868E-02 -.356E+00 0.653E-04 -.466E-03 -.643E-03 -.584E+00 0.226E+01 0.106E+04 0.552E+00 -.225E+01 -.105E+04 0.304E-01 -.209E-01 -.392E+00 0.833E-03 0.914E-03 -.400E-03 0.237E+01 0.382E+01 0.105E+04 -.238E+01 -.380E+01 -.105E+04 0.755E-02 -.268E-01 -.362E+00 0.627E-03 0.112E-02 -.686E-03 0.716E+00 0.269E+00 0.106E+04 -.700E+00 -.233E+00 -.105E+04 -.118E-01 -.368E-01 -.379E+00 0.538E-03 0.601E-03 -.475E-03 0.119E+01 0.112E+01 0.105E+04 -.110E+01 -.106E+01 -.105E+04 -.715E-01 -.507E-01 -.428E+00 0.138E-03 0.162E-02 -.299E-04 -.296E+01 -.338E+00 0.106E+04 0.295E+01 0.364E+00 -.106E+04 0.110E-01 -.302E-01 -.394E+00 -.345E-03 -.109E-02 -.937E-03 -.436E+00 -.360E+01 0.106E+04 0.440E+00 0.359E+01 -.106E+04 -.245E-02 0.147E-01 -.417E+00 -.124E-03 -.151E-02 -.120E-02 0.625E-01 -.169E+01 0.106E+04 -.879E-01 0.168E+01 -.106E+04 0.251E-01 0.730E-02 -.348E+00 0.477E-04 -.844E-03 -.133E-02 0.179E+01 -.280E+01 0.106E+04 -.180E+01 0.274E+01 -.106E+04 0.958E-02 0.536E-01 -.412E+00 -.432E-03 -.123E-02 -.863E-03 -.245E+01 0.165E+01 0.106E+04 0.245E+01 -.164E+01 -.106E+04 0.115E-01 -.114E-01 -.434E+00 -.836E-03 0.103E-02 -.116E-03 -.198E+00 0.168E+01 0.106E+04 0.193E+00 -.166E+01 -.106E+04 0.483E-02 -.233E-01 -.402E+00 -.843E-03 0.868E-03 -.272E-03 -.123E+01 0.340E+01 0.106E+04 0.115E+01 -.336E+01 -.106E+04 0.688E-01 -.340E-01 -.414E+00 0.700E-04 0.535E-03 -.803E-03 -.434E-01 -.815E+00 0.106E+04 0.598E-01 0.832E+00 -.106E+04 -.652E-02 -.179E-01 -.396E+00 -.526E-03 0.512E-03 -.303E-03 0.590E+00 0.129E+02 -.758E+03 -.808E+00 -.128E+02 0.758E+03 0.223E+00 -.114E+00 0.124E+00 -.107E-03 -.184E-03 -.209E-02 0.110E+02 -.136E+02 -.772E+03 -.110E+02 0.134E+02 0.772E+03 0.826E-03 0.171E+00 0.193E+00 -.744E-03 -.750E-03 -.149E-02 0.164E+02 0.849E+01 -.786E+03 -.161E+02 -.834E+01 0.786E+03 -.260E+00 -.158E+00 0.692E-01 -.286E-03 0.638E-03 -.149E-02 0.699E+01 -.566E+01 -.779E+03 -.697E+01 0.567E+01 0.778E+03 -.217E-01 -.227E-02 0.425E+00 0.102E-03 -.568E-03 -.103E-02 -.278E+01 0.143E+02 -.773E+03 0.284E+01 -.143E+02 0.773E+03 -.502E-01 -.306E-01 0.512E+00 -.127E-03 0.252E-03 -.170E-02 -.672E+00 -.749E-01 -.786E+03 0.693E+00 0.791E-01 0.786E+03 -.177E-01 -.596E-03 0.455E+00 0.563E-03 -.120E-03 -.518E-03 0.400E+01 0.124E+02 -.777E+03 -.400E+01 -.125E+02 0.776E+03 -.371E-02 -.327E-02 0.423E+00 0.568E-03 0.589E-03 -.848E-03 0.487E+01 -.556E+01 -.779E+03 -.482E+01 0.555E+01 0.779E+03 -.469E-01 0.472E-02 0.510E+00 -.696E-03 -.263E-03 -.928E-03 -.105E+02 -.712E+01 -.777E+03 0.105E+02 0.711E+01 0.777E+03 0.799E-02 0.578E-02 0.446E+00 0.658E-03 -.648E-03 -.127E-02 -.137E+02 0.871E+01 -.754E+03 0.137E+02 -.878E+01 0.753E+03 -.261E-03 0.692E-01 0.516E+00 0.616E-04 -.148E-03 -.248E-02 -.742E+01 -.130E+02 -.749E+03 0.741E+01 0.130E+02 0.748E+03 0.184E-01 -.138E-01 0.397E+00 -.182E-04 -.826E-03 -.180E-02 -.239E+01 0.384E+01 -.776E+03 0.241E+01 -.388E+01 0.776E+03 -.279E-01 0.347E-01 0.514E+00 0.309E-03 0.564E-03 -.164E-02 -.513E+01 -.791E+01 -.782E+03 0.512E+01 0.789E+01 0.782E+03 0.214E-02 0.162E-01 0.445E+00 0.545E-03 -.157E-03 -.511E-03 0.256E+01 0.229E+01 -.781E+03 -.260E+01 -.225E+01 0.781E+03 0.413E-01 -.350E-01 0.506E+00 0.131E-03 0.120E-02 -.775E-03 0.866E+00 -.136E+02 -.771E+03 -.930E+00 0.137E+02 0.771E+03 0.639E-01 -.181E-01 0.528E+00 -.416E-03 -.335E-03 -.779E-03 -.383E+01 0.425E+01 -.789E+03 0.382E+01 -.426E+01 0.788E+03 0.113E-01 0.563E-02 0.369E+00 -.571E-03 0.763E-03 -.147E-02 -.398E+02 0.210E+02 -.243E+04 0.404E+02 -.211E+02 0.243E+04 -.526E+00 0.574E-01 0.109E+01 -.165E-03 0.181E-04 -.125E-02 0.411E+01 0.794E+02 -.256E+04 -.392E+01 -.798E+02 0.256E+04 -.196E+00 0.341E+00 0.986E+00 -.353E-03 -.591E-03 -.102E-02 0.585E+02 0.189E+02 -.244E+04 -.586E+02 -.191E+02 0.244E+04 0.802E-01 0.115E+00 0.208E+01 -.703E-03 0.327E-04 -.126E-02 -.320E+02 0.528E+02 -.260E+04 0.320E+02 -.529E+02 0.260E+04 -.303E-02 0.156E-01 0.689E+00 -.281E-03 -.380E-03 -.122E-02 0.104E+02 -.836E+02 -.253E+04 -.102E+02 0.840E+02 0.253E+04 -.183E+00 -.382E+00 0.826E+00 -.351E-03 0.177E-04 -.691E-03 0.492E+01 -.212E+02 -.263E+04 -.493E+01 0.212E+02 0.263E+04 0.114E-01 0.291E-02 0.931E+00 -.402E-03 -.368E-03 -.601E-03 0.428E+02 -.485E+02 -.259E+04 -.430E+02 0.488E+02 0.259E+04 0.134E+00 -.240E+00 0.747E+00 -.740E-03 -.217E-03 -.893E-03 0.137E+01 0.118E+02 -.263E+04 -.137E+01 -.118E+02 0.263E+04 -.187E-02 0.231E-01 0.950E+00 -.515E-03 -.568E-03 -.775E-03 0.329E+02 0.418E+02 -.260E+04 -.331E+02 -.422E+02 0.260E+04 0.191E+00 0.358E+00 0.121E+01 0.229E-03 0.147E-03 -.864E-03 0.371E+02 0.665E+01 -.260E+04 -.375E+02 -.664E+01 0.260E+04 0.377E+00 -.148E-01 0.107E+01 0.131E-03 0.598E-03 -.132E-02 -.595E+01 0.165E+02 -.263E+04 0.594E+01 -.165E+02 0.263E+04 0.137E-01 -.713E-04 0.974E+00 0.412E-03 0.337E-03 -.100E-02 -.527E+02 0.996E+01 -.258E+04 0.528E+02 -.995E+01 0.258E+04 -.484E-01 -.140E-01 0.820E+00 0.773E-03 0.518E-03 -.129E-02 -.554E+01 0.318E+01 -.263E+04 0.554E+01 -.325E+01 0.263E+04 0.285E-02 0.658E-01 0.990E+00 0.520E-03 -.878E-04 -.466E-03 -.444E+02 -.563E+02 -.257E+04 0.444E+02 0.563E+02 0.257E+04 0.106E-01 0.461E-01 0.541E+00 0.575E-03 0.342E-03 -.623E-03 -.677E+00 -.311E+02 -.262E+04 0.710E+00 0.310E+02 0.262E+04 -.326E-01 0.314E-01 0.966E+00 0.399E-03 0.482E-04 -.280E-03 -.101E+02 -.207E+02 -.262E+04 0.101E+02 0.207E+02 0.262E+04 0.367E-01 0.273E-02 0.982E+00 0.526E-03 0.143E-03 -.855E-03 -.484E+02 0.897E+02 -.278E+03 0.525E+02 -.967E+02 0.276E+03 -.404E+01 0.709E+01 0.982E+00 0.113E-05 -.678E-04 0.266E-04 -.488E+02 -.659E+02 -.254E+03 0.527E+02 0.715E+02 0.250E+03 -.387E+01 -.564E+01 0.398E+01 0.894E-05 0.285E-04 -.247E-04 -.344E+02 0.370E+00 -.315E+03 0.410E+02 0.145E-01 0.317E+03 -.680E+01 -.413E+00 -.180E+01 -.348E-04 -.197E-04 0.113E-04 0.550E+02 -.776E+02 -.326E+03 -.588E+02 0.849E+02 0.328E+03 0.373E+01 -.721E+01 -.168E+01 -.100E-03 0.458E-04 0.285E-04 0.177E+01 0.256E+02 -.170E+04 -.334E+02 -.190E+02 0.172E+04 0.315E+02 -.665E+01 -.218E+02 -.734E-04 -.975E-04 -.471E-04 0.141E+03 0.640E+02 -.187E+04 -.158E+03 -.101E+03 0.186E+04 0.165E+02 0.374E+02 0.527E+01 -.493E-03 -.129E-03 0.754E-04 -.318E+03 0.263E+02 -.142E+04 0.367E+03 -.271E+02 0.141E+04 -.484E+02 0.829E+00 0.111E+02 0.394E-03 -.134E-03 0.971E-03 0.139E+03 -.246E+03 -.141E+04 -.162E+03 0.288E+03 0.142E+04 0.225E+02 -.424E+02 -.142E+02 -.178E-03 0.309E-03 0.112E-02 0.966E+02 0.190E+03 -.146E+04 -.100E+03 -.197E+03 0.146E+04 0.393E+01 0.700E+01 -.171E+01 0.126E-04 -.224E-03 0.102E-02 ----------------------------------------------------------------------------------------------- -.149E+02 0.987E+01 0.210E+02 0.341E-12 -.284E-13 0.500E-11 0.149E+02 -.987E+01 -.210E+02 -.444E-03 -.294E-03 -.446E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08595 6.40159 29.03730 -0.004449 0.004592 -0.045192 9.70065 8.80093 29.03704 -0.000784 -0.002462 -0.048606 8.31540 6.40163 29.03740 0.003463 0.005874 -0.045071 6.92880 8.80173 29.03438 -0.002263 0.003384 -0.064988 12.47184 4.00032 29.03852 0.001362 0.001352 -0.030091 11.08512 1.59992 29.03467 -0.000261 0.004800 -0.056929 9.70063 4.00029 29.03469 0.000245 -0.002193 -0.061242 2.77074 1.60035 29.03811 -0.000929 0.005389 -0.035847 15.24395 8.80299 29.03518 -0.001634 0.002873 -0.055593 13.85791 6.40197 29.03837 -0.002572 -0.000460 -0.029689 12.47256 8.80176 29.03501 0.001138 0.003170 -0.057300 5.54323 6.40193 29.03824 -0.000593 0.002267 -0.033812 8.31614 1.59974 29.03469 0.001202 0.002122 -0.058106 6.92969 4.00055 29.03811 -0.001341 0.002428 -0.036919 5.54364 1.59979 29.03829 -0.003398 0.001729 -0.032819 4.15694 4.00073 29.03681 -0.004175 0.001408 -0.034300 12.47223 7.19896 2.27379 0.003173 -0.006194 -0.011746 11.08789 4.80091 2.27319 0.005269 -0.004758 -0.014850 9.70104 7.20025 2.27759 0.002876 -0.003761 0.001983 2.77480 4.79743 2.28321 0.004722 -0.004527 0.019679 11.08531 9.60082 2.27339 -0.000718 -0.003199 -0.014028 4.15582 2.40329 2.28171 0.000203 -0.001928 0.014839 8.31639 9.60147 2.27234 0.004330 -0.000624 -0.019466 1.39228 2.40335 2.27831 0.016710 0.005229 -0.000293 8.31540 4.80133 2.27229 0.001191 -0.004981 -0.018834 6.93000 7.20072 2.27299 0.000752 -0.002521 -0.011735 5.53950 4.79817 2.27954 -0.000143 -0.004640 0.004040 4.15717 7.19512 2.27541 0.000933 -0.014623 -0.007312 9.70256 2.39838 2.27301 0.006400 0.001192 -0.015053 8.31592 0.00048 2.27292 -0.000542 -0.002464 -0.019473 6.92417 2.40191 2.27485 -0.010935 0.003148 -0.012119 11.08699 0.00086 2.27175 0.009367 -0.000651 -0.025327 5.53385 3.19807 4.53965 0.005133 -0.001923 0.050914 4.15975 5.58885 4.54609 0.003999 0.007836 0.057195 2.78423 3.20157 4.55464 -0.007049 -0.006498 0.055288 12.47294 5.59650 4.52846 -0.004975 0.001564 0.048791 6.93514 0.79663 4.52118 0.002621 0.001059 0.033343 11.09148 7.99647 4.52495 0.003364 0.003284 0.033914 4.15864 0.79115 4.52599 -0.000796 -0.004439 0.046093 13.86371 7.99718 4.52012 0.001871 0.003060 0.031608 9.70229 5.59232 4.52835 -0.002182 -0.005195 0.036226 8.32108 3.18900 4.51476 -0.002126 -0.000934 0.028269 6.93359 5.59972 4.52170 0.005806 0.003024 0.038626 11.09137 3.19278 4.52132 -0.003682 -0.002327 0.037490 8.31477 7.99617 4.52633 -0.004945 0.000994 0.034011 1.38541 0.79733 4.52035 -0.001638 -0.002655 0.034178 5.54147 7.99993 4.51775 -0.000345 0.001629 0.029007 9.70348 0.79470 4.53085 0.001949 0.000150 0.026352 6.95619 3.98628 6.78065 -0.005315 -0.005926 -0.024044 5.55564 1.56613 6.81408 -0.002162 -0.000078 0.016777 4.15898 3.98140 6.87758 -0.018210 0.003897 0.002213 8.32250 1.58497 6.83358 -0.000982 -0.002896 0.012200 5.55809 6.40734 6.81232 -0.008354 -0.000196 0.017825 15.24818 8.79154 6.82597 0.000489 0.001872 0.008220 13.85130 6.40411 6.81982 0.001493 0.000073 0.015305 12.47809 8.78772 6.82316 -0.001384 0.001214 0.008193 2.76635 1.56734 6.81689 0.000942 0.003816 0.019625 12.45517 3.99054 6.82019 0.000351 -0.001173 0.014621 11.08833 1.58706 6.82618 -0.002505 -0.000848 0.013155 9.70773 3.98816 6.82826 0.003425 0.002003 0.011598 9.70445 8.78238 6.82440 -0.003491 0.000329 0.007771 8.32257 6.39046 6.83817 0.000228 0.002165 0.018900 6.93262 8.78794 6.82229 -0.000476 -0.001096 0.006683 11.08638 6.39062 6.82688 -0.001614 -0.000128 0.007468 7.23495 3.38520 9.59601 0.063417 0.061005 -0.159816 7.23754 4.90988 9.21761 0.037370 -0.054413 -0.116620 5.17268 4.14285 9.37931 -0.107639 -0.027251 -0.151083 3.78571 4.91402 9.32348 -0.082112 0.030777 0.012726 6.73926 4.22171 9.72327 -0.133303 -0.034313 -0.343960 4.20146 4.05303 9.12151 -0.130173 -0.014837 0.030824 8.48535 4.49490 11.75593 0.331576 0.044452 0.229282 6.45452 5.73468 12.46561 -0.125734 0.234794 -0.101099 7.07353 4.48694 12.07753 0.158562 -0.232840 0.678132 ----------------------------------------------------------------------------------- total drift: -0.000095 0.000212 0.002954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4578580333 eV energy without entropy= -455.4593904718 energy(sigma->0) = -455.45836885 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.793 2 0.375 0.215 7.202 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.203 7.793 5 0.375 0.214 7.203 7.792 6 0.375 0.214 7.205 7.794 7 0.375 0.214 7.203 7.793 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.205 7.794 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.793 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.205 7.794 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.213 7.203 7.793 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.198 7.838 19 0.366 0.275 7.197 7.838 20 0.366 0.274 7.198 7.837 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.839 24 0.365 0.273 7.202 7.840 25 0.366 0.274 7.198 7.838 26 0.366 0.275 7.197 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.274 7.196 7.837 31 0.365 0.274 7.202 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.199 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.377 0.224 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.793 55 0.376 0.215 7.211 7.801 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.795 58 0.375 0.214 7.209 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.155 0.615 0.350 2.120 66 1.140 0.622 0.343 2.105 67 1.134 0.731 0.335 2.201 68 1.170 0.624 0.350 2.145 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.522 0.696 0.113 1.332 -------------------------------------------------- tot 29.43 21.50 462.33 513.26 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): 6128.870 User time (sec): 4942.036 System time (sec): 1186.834 Elapsed time (sec): 6131.237 Maximum memory used (kb): 214692. Average memory used (kb): N/A Minor page faults: 331783 Major page faults: 8 Voluntary context switches: 3749