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 04:39:52 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 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 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.79 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 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79 20 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 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 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.76 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.77 16 2.79 5 2.80 10 2.80 21 0.500 0.000 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 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.79 8 2.79 15 2.80 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 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 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 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 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 33 2.77 31 2.77 26 2.78 25 2.78 16 2.79 14 2.79 12 2.80 28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.77 29 2.78 15 2.79 14 2.79 13 2.80 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 9 2.79 6 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 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 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.77 44 2.78 46 2.78 24 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 52 2.81 56 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 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 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 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 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 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.234- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 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 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 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 2.81 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 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.58 67 2.19 66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.19 66 2.20 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64 69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.60 70 0.169 0.421 0.314- 68 0.98 67 1.01 71 0.530 0.468 0.404- 72 0.282 0.599 0.431- 73 0.401 0.469 0.415- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666702380 0.666770670 0.999574640 0.416755460 0.916713150 0.999571580 0.416760500 0.666765560 0.999585060 0.166736560 0.916746610 0.999523470 0.916700610 0.416700540 0.999568690 0.916651410 0.166670640 0.999507200 0.666742930 0.416724040 0.999523040 0.166700830 0.166713290 0.999565480 0.916673170 0.916876040 0.999530380 0.916678720 0.666843240 0.999578150 0.666745110 0.916758250 0.999523640 0.166718380 0.666820840 0.999592620 0.666878320 0.166680780 0.999514630 0.416825790 0.416722240 0.999587240 0.416837210 0.166690240 0.999575050 0.166739350 0.416747130 0.999526200 0.750134540 0.749895480 0.078234870 0.750137310 0.500110310 0.078219100 0.500125130 0.750001740 0.078334580 0.000478070 0.499777180 0.078463180 0.500005920 0.000022540 0.078221150 0.249822990 0.250353150 0.078419570 0.250182440 0.000061810 0.078199690 0.000415960 0.250315990 0.078337080 0.500068390 0.500147630 0.078212660 0.250180740 0.750019030 0.078224910 0.249893660 0.499839090 0.078396490 0.000329490 0.749542960 0.078293100 0.750286410 0.249867840 0.078219310 0.750146140 0.000119010 0.078224260 0.499656020 0.250212050 0.078273020 0.000026610 0.000133640 0.078202720 0.332719820 0.333149310 0.156130720 0.084293770 0.582052450 0.156352080 0.084522880 0.333500090 0.156580320 0.833722290 0.582931690 0.155733790 0.584170670 0.083002330 0.155515390 0.584102050 0.832868870 0.155648180 0.334012970 0.082475370 0.155644630 0.834134850 0.832926060 0.155493250 0.583993020 0.582538220 0.155770960 0.584556630 0.332214690 0.155327890 0.333894050 0.583214500 0.155556440 0.834251860 0.332592940 0.155505180 0.333709070 0.832837160 0.155702780 0.083550080 0.083087250 0.155480220 0.083368530 0.833202600 0.155427840 0.833946410 0.082806430 0.155869890 0.420024120 0.415232890 0.233508110 0.419751450 0.163084580 0.234464870 0.168081140 0.414632040 0.236651510 0.668290880 0.165092380 0.235161270 0.167834560 0.667352130 0.234454910 0.917670110 0.915630420 0.234919130 0.916001010 0.666991960 0.234693290 0.668030100 0.915246440 0.234812490 0.168052290 0.163222020 0.234532850 0.915750620 0.415654740 0.234669120 0.917646600 0.165325770 0.234900730 0.668088730 0.415383000 0.234980680 0.418133900 0.914705870 0.234852250 0.418035280 0.665610950 0.235315780 0.167800280 0.915294230 0.234794660 0.667322960 0.665614340 0.234941140 0.474817990 0.351621100 0.331131650 0.395888870 0.510723490 0.317435450 0.250892200 0.430745710 0.323179330 0.085778830 0.509552460 0.320972840 0.387583310 0.439535720 0.335005830 0.169035800 0.420706200 0.313870580 0.529901690 0.468127310 0.404054420 0.282090520 0.598518450 0.430714270 0.400975480 0.468952550 0.414701910 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 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) 0.66670238 0.66677067 0.99957464 0.41675546 0.91671315 0.99957158 0.41676050 0.66676556 0.99958506 0.16673656 0.91674661 0.99952347 0.91670061 0.41670054 0.99956869 0.91665141 0.16667064 0.99950720 0.66674293 0.41672404 0.99952304 0.16670083 0.16671329 0.99956548 0.91667317 0.91687604 0.99953038 0.91667872 0.66684324 0.99957815 0.66674511 0.91675825 0.99952364 0.16671838 0.66682084 0.99959262 0.66687832 0.16668078 0.99951463 0.41682579 0.41672224 0.99958724 0.41683721 0.16669024 0.99957505 0.16673935 0.41674713 0.99952620 0.75013454 0.74989548 0.07823487 0.75013731 0.50011031 0.07821910 0.50012513 0.75000174 0.07833458 0.00047807 0.49977718 0.07846318 0.50000592 0.00002254 0.07822115 0.24982299 0.25035315 0.07841957 0.25018244 0.00006181 0.07819969 0.00041596 0.25031599 0.07833708 0.50006839 0.50014763 0.07821266 0.25018074 0.75001903 0.07822491 0.24989366 0.49983909 0.07839649 0.00032949 0.74954296 0.07829310 0.75028641 0.24986784 0.07821931 0.75014614 0.00011901 0.07822426 0.49965602 0.25021205 0.07827302 0.00002661 0.00013364 0.07820272 0.33271982 0.33314931 0.15613072 0.08429377 0.58205245 0.15635208 0.08452288 0.33350009 0.15658032 0.83372229 0.58293169 0.15573379 0.58417067 0.08300233 0.15551539 0.58410205 0.83286887 0.15564818 0.33401297 0.08247537 0.15564463 0.83413485 0.83292606 0.15549325 0.58399302 0.58253822 0.15577096 0.58455663 0.33221469 0.15532789 0.33389405 0.58321450 0.15555644 0.83425186 0.33259294 0.15550518 0.33370907 0.83283716 0.15570278 0.08355008 0.08308725 0.15548022 0.08336853 0.83320260 0.15542784 0.83394641 0.08280643 0.15586989 0.42002412 0.41523289 0.23350811 0.41975145 0.16308458 0.23446487 0.16808114 0.41463204 0.23665151 0.66829088 0.16509238 0.23516127 0.16783456 0.66735213 0.23445491 0.91767011 0.91563042 0.23491913 0.91600101 0.66699196 0.23469329 0.66803010 0.91524644 0.23481249 0.16805229 0.16322202 0.23453285 0.91575062 0.41565474 0.23466912 0.91764660 0.16532577 0.23490073 0.66808873 0.41538300 0.23498068 0.41813390 0.91470587 0.23485225 0.41803528 0.66561095 0.23531578 0.16780028 0.91529423 0.23479466 0.66732296 0.66561434 0.23494114 0.47481799 0.35162110 0.33113165 0.39588887 0.51072349 0.31743545 0.25089220 0.43074571 0.32317933 0.08577883 0.50955246 0.32097284 0.38758331 0.43953572 0.33500583 0.16903580 0.42070620 0.31387058 0.52990169 0.46812731 0.40405442 0.28209052 0.59851845 0.43071427 0.40097548 0.46895255 0.41470191 position of ions in cartesian coordinates (Angst): 11.08787247 6.40202329 29.04005228 9.70227961 8.80185526 29.03996338 8.31676352 6.40197422 29.04035500 6.93053055 8.80217653 29.03856567 12.47332659 4.00096567 29.03987942 11.08675287 1.60029432 29.03809298 9.70220106 4.00119131 29.03855317 2.77236222 1.60070383 29.03978616 15.24572023 8.80341926 29.03876642 13.85973744 6.40272007 29.04015425 12.47413987 8.80228829 29.03857060 5.54487798 6.40250499 29.04057464 8.31759981 1.60039168 29.03830884 6.93138474 4.00117402 29.04041834 5.54547147 1.60048251 29.04006419 4.15883937 4.00141301 29.03864498 12.47367472 7.20014923 2.27291152 11.08903383 4.80182767 2.27245336 9.70243444 7.20116949 2.27580834 2.77579012 4.79862911 2.27954448 5.54364058 0.00021642 2.27251292 4.15758267 2.40377504 2.27827750 2.77409033 0.00059347 2.27188946 1.39222588 2.40341825 2.27588097 8.31675160 4.80218599 2.27226627 6.93142183 7.20133550 2.27262216 5.54137902 4.79922354 2.27760697 4.15870694 7.19676449 2.27460324 9.70348027 2.39911532 2.27245946 8.31745496 0.00114268 2.27260327 6.92667431 2.40242027 2.27401987 0.00103585 0.00128315 2.27197749 5.53562791 3.19874544 4.53597369 4.16113525 5.58859816 4.54240473 2.78583779 3.20211347 4.54903566 12.47484832 5.59704021 4.52444192 6.93676106 0.79694995 4.51809687 11.09284794 7.99682130 4.52195474 4.16036648 0.79189032 4.52185161 13.86525362 7.99737042 4.51745365 9.70394370 5.59326230 4.52552180 8.32253642 3.18977165 4.51264955 6.93487035 5.59975562 4.51928947 11.09297927 3.19340343 4.51780025 8.31659023 7.99651684 4.52354100 1.38690140 0.79776531 4.51707510 5.54311550 8.00002563 4.51555333 9.70491375 0.79506900 4.52839595 6.95858817 3.98687397 6.78397335 5.55779356 1.56586264 6.81176954 4.16199077 3.98110489 6.87529670 8.32445550 1.58514060 6.83200163 5.56019814 6.40760619 6.81148017 15.24986818 8.79145939 6.82496688 13.85304816 6.40414801 6.81840569 12.48000578 8.78777259 6.82186873 2.76799204 1.56718227 6.81374452 12.45699680 3.99092438 6.81770349 11.09033122 1.58738150 6.82443232 9.70968782 3.98831526 6.82675506 9.70643498 8.78258229 6.82302386 8.32449636 6.39088819 6.83649052 6.93427271 8.78823145 6.82135073 11.08834272 6.39092074 6.82560633 7.21345355 3.37610302 9.62017246 7.22035043 4.90373051 9.22226485 5.16943403 4.13582089 9.38913840 3.77569989 4.89248682 9.32503455 6.73364168 4.22021850 9.73272673 4.20624679 4.03942616 9.11869678 8.47000737 4.49474171 11.73875468 6.44536648 5.74669707 12.51328757 7.04519005 4.50266528 12.04808992 -------------------------------------------------------------------------------------------------------- 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 4766 (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) : 0.4217825E+04 (-0.2538326E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.238764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211120 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400135.64578092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91521393 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00159092 eigenvalues EBANDS = 2458.25633324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.82546029 eV energy without entropy = 4217.82386937 energy(sigma->0) = 4217.82492999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323331E+04 (-0.3928461E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.238764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211120 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400135.64578092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91521393 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00332373 eigenvalues EBANDS = -1865.06970874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.50549634 eV energy without entropy = -105.50217261 energy(sigma->0) = -105.50438843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3214299E+03 (-0.3007677E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.238764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211120 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400135.64578092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91521393 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01429222 eigenvalues EBANDS = -2186.51722688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.93539852 eV energy without entropy = -426.94969075 energy(sigma->0) = -426.94016260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8543276E+01 (-0.8442239E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.238764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211120 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400135.64578092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91521393 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01526661 eigenvalues EBANDS = -2195.06147687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.47867413 eV energy without entropy = -435.49394074 energy(sigma->0) = -435.48376300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2834476E+00 (-0.2828212E+00) number of electron 674.0000014 magnetization 69.8828066 augmentation part 188.3687027 magnetization 53.6021367 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14400.238764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10005E+02 rms(broyden)= 0.10004E+02 rms(prec ) = 0.10079E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211120 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400135.64578092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91521393 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01527121 eigenvalues EBANDS = -2195.34492904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76212170 eV energy without entropy = -435.77739291 energy(sigma->0) = -435.76721210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4757461E+02 (-0.1079646E+02) number of electron 674.0000015 magnetization 67.1476667 augmentation part 199.6244880 magnetization 50.7271930 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.833198 electrons x Angstroem Tr[quadrupol] -14385.474016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020310 eV added-field ion interaction 10.128618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72876E+01 rms(broyden)= 0.72868E+01 rms(prec ) = 0.77990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.76049069 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399278.71902769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.06544034 PAW double counting = 52113.83926177 -50405.98062635 entropy T*S EENTRO = 0.00959950 eigenvalues EBANDS = -2929.95672158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.18751510 eV energy without entropy = -388.19711460 energy(sigma->0) = -388.19071493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.4052726E+03 (-0.4299274E+02) number of electron 674.0000013 magnetization 65.6254256 augmentation part 181.5938467 magnetization 45.5823407 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.641308 electrons x Angstroem Tr[quadrupol] -14398.320912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.290375 eV added-field ion interaction -338.332038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14572E+02 rms(broyden)= 0.14572E+02 rms(prec ) = 0.19653E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6061 1.0543 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1014.02977008 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400220.53028346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26158763 PAW double counting = 56000.84459001 -54325.32753855 entropy T*S EENTRO = -0.00461669 eigenvalues EBANDS = -2002.52765441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -793.46007718 eV energy without entropy = -793.45546049 energy(sigma->0) = -793.45853828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) : 0.2952893E+03 (-0.1194501E+02) number of electron 674.0000015 magnetization 62.7375916 augmentation part 196.0254480 magnetization 50.4511440 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.417188 electrons x Angstroem Tr[quadrupol] -14405.511943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.170934 eV added-field ion interaction 108.716194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90675E+01 rms(broyden)= 0.90672E+01 rms(prec ) = 0.10316E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 1.4065 0.3452 0.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1462.19744161 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399913.80237414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.93893892 PAW double counting = 57918.95613663 -56267.74902721 entropy T*S EENTRO = 0.00295235 eigenvalues EBANDS = -2437.50889775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.17076136 eV energy without entropy = -498.17371372 energy(sigma->0) = -498.17174548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.9535045E+02 (-0.6902581E+01) number of electron 674.0000015 magnetization 60.2867871 augmentation part 200.9781119 magnetization 48.1874559 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.001286 electrons x Angstroem Tr[quadrupol] -14381.574416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.042477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52169E+01 rms(broyden)= 0.52166E+01 rms(prec ) = 0.66997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 1.7615 0.5757 0.3961 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69465886 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399267.14109888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94936310 PAW double counting = 60766.11229786 -59145.94404335 entropy T*S EENTRO = 0.00077081 eigenvalues EBANDS = -2854.28632749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.82031085 eV energy without entropy = -402.82108167 energy(sigma->0) = -402.82056779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.6088629E+01 (-0.4430647E+01) number of electron 674.0000015 magnetization 58.7546829 augmentation part 200.3002902 magnetization 43.5153992 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.044074 electrons x Angstroem Tr[quadrupol] -14401.138223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.122237 eV added-field ion interaction -67.539801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48094E+01 rms(broyden)= 0.48091E+01 rms(prec ) = 0.66490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 1.9192 0.6249 0.1251 0.3632 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.99014475 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399749.22679438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29139325 PAW double counting = 61455.47852435 -59830.26659363 entropy T*S EENTRO = -0.02625704 eigenvalues EBANDS = -2305.76616731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.73168180 eV energy without entropy = -396.70542475 energy(sigma->0) = -396.72292945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.1615073E+02 (-0.2120532E+01) number of electron 674.0000015 magnetization 57.0955843 augmentation part 199.8476144 magnetization 41.1586792 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.698685 electrons x Angstroem Tr[quadrupol] -14413.551545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014281 eV added-field ion interaction -29.339660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39915E+01 rms(broyden)= 0.39913E+01 rms(prec ) = 0.50275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6675 2.1749 0.6882 0.3992 0.3992 0.1268 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.29824114 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -400002.63903274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.43968810 PAW double counting = 61946.89026958 -60323.09966148 entropy T*S EENTRO = -0.00656017 eigenvalues EBANDS = -2075.25796221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58094956 eV energy without entropy = -380.57438939 energy(sigma->0) = -380.57876284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.6152447E+01 (-0.7533245E+00) number of electron 674.0000015 magnetization 56.0603881 augmentation part 200.7267697 magnetization 40.1162248 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.315028 electrons x Angstroem Tr[quadrupol] -14403.950047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002903 eV added-field ion interaction 13.228859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24690E+01 rms(broyden)= 0.24681E+01 rms(prec ) = 0.30554E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 2.0898 0.6228 0.6228 0.3787 0.3787 0.1261 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.87813830 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399778.70739476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20108853 PAW double counting = 62631.77050141 -61016.47675264 entropy T*S EENTRO = -0.00811884 eigenvalues EBANDS = -2323.88003285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42850262 eV energy without entropy = -374.42038378 energy(sigma->0) = -374.42579634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) :-0.3361441E+00 (-0.2905919E+00) number of electron 674.0000015 magnetization 55.3923831 augmentation part 200.9524215 magnetization 39.2941405 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.571718 electrons x Angstroem Tr[quadrupol] -14399.295432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009563 eV added-field ion interaction 20.596359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20569E+01 rms(broyden)= 0.20569E+01 rms(prec ) = 0.25670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5977 2.0838 0.5897 0.5897 0.3977 0.3977 0.1263 0.3721 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.23897932 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399674.36881796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53631908 PAW double counting = 62359.61839360 -60742.02873103 entropy T*S EENTRO = -0.00356283 eigenvalues EBANDS = -2437.55129512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.76464671 eV energy without entropy = -374.76108389 energy(sigma->0) = -374.76345910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) : 0.4079889E-01 (-0.1141731E+00) number of electron 674.0000015 magnetization 53.7928199 augmentation part 200.9722067 magnetization 37.8148233 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.635326 electrons x Angstroem Tr[quadrupol] -14396.536832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011809 eV added-field ion interaction 26.679028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13425E+01 rms(broyden)= 0.13424E+01 rms(prec ) = 0.15358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.1120 0.8489 0.8489 0.5886 0.3888 0.3888 0.1263 0.2432 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.31940123 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399617.35523148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.78461834 PAW double counting = 62316.33653922 -60698.31637770 entropy T*S EENTRO = -0.00866441 eigenvalues EBANDS = -2499.27820125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.72384782 eV energy without entropy = -374.71518341 energy(sigma->0) = -374.72095969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) :-0.4797100E+01 (-0.1338723E+00) number of electron 674.0000015 magnetization 51.4479530 augmentation part 201.1089867 magnetization 35.6048453 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.743037 electrons x Angstroem Tr[quadrupol] -14391.617401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016152 eV added-field ion interaction 46.720753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13390E+01 rms(broyden)= 0.13389E+01 rms(prec ) = 0.15409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6360 2.0410 0.9952 0.9952 0.5010 0.5010 0.3778 0.3778 0.1263 0.2225 0.2225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.35678359 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399518.41999414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.11132188 PAW double counting = 62361.05898423 -60743.61229916 entropy T*S EENTRO = -0.00502972 eigenvalues EBANDS = -2618.80478252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52094762 eV energy without entropy = -379.51591790 energy(sigma->0) = -379.51927105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10703 total energy-change (2. order) :-0.5765184E+01 (-0.1409528E+00) number of electron 674.0000015 magnetization 49.4113399 augmentation part 200.8584040 magnetization 34.4622767 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.841492 electrons x Angstroem Tr[quadrupol] -14390.697672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020716 eV added-field ion interaction 62.954282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15442E+01 rms(broyden)= 0.15441E+01 rms(prec ) = 0.19187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6410 1.5830 1.5830 0.8536 0.7081 0.7081 0.3669 0.3669 0.1263 0.3134 0.2449 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.58574804 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399509.64064881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.12906980 PAW double counting = 62320.87986926 -60701.85240809 entropy T*S EENTRO = -0.02527251 eigenvalues EBANDS = -2648.15655781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.28613192 eV energy without entropy = -385.26085940 energy(sigma->0) = -385.27770775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.2382662E+01 (-0.1138780E+00) number of electron 674.0000015 magnetization 47.4223534 augmentation part 200.4733605 magnetization 32.1725323 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.824292 electrons x Angstroem Tr[quadrupol] -14392.829625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019878 eV added-field ion interaction 69.045625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97433E+00 rms(broyden)= 0.97431E+00 rms(prec ) = 0.11568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 1.8299 1.8299 0.8149 0.7013 0.7013 0.5499 0.3614 0.3614 0.1263 0.2460 0.2265 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.67792957 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399565.11076096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33575165 PAW double counting = 62210.93543880 -60589.42139156 entropy T*S EENTRO = -0.00832067 eigenvalues EBANDS = -2601.87150921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.66879416 eV energy without entropy = -387.66047349 energy(sigma->0) = -387.66602060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.3319905E+01 (-0.6825536E-01) number of electron 674.0000015 magnetization 44.3590380 augmentation part 200.3370562 magnetization 29.7296292 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.871999 electrons x Angstroem Tr[quadrupol] -14393.830546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022245 eV added-field ion interaction 73.041742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66387E+00 rms(broyden)= 0.66384E+00 rms(prec ) = 0.71166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6765 1.9618 1.9618 0.9751 0.6715 0.6715 0.6621 0.3775 0.3775 0.3434 0.1263 0.2490 0.2268 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.67167879 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399587.16314658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.70744731 PAW double counting = 62188.33125440 -60566.25570539 entropy T*S EENTRO = -0.01031215 eigenvalues EBANDS = -2585.06398368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.98869908 eV energy without entropy = -390.97838693 energy(sigma->0) = -390.98526170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.3823410E+01 (-0.8710917E-01) number of electron 674.0000015 magnetization 40.4640180 augmentation part 200.4182032 magnetization 26.8256518 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.984930 electrons x Angstroem Tr[quadrupol] -14392.922464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028380 eV added-field ion interaction 79.562549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60925E+00 rms(broyden)= 0.60924E+00 rms(prec ) = 0.64926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 2.1470 2.1470 0.9652 0.9652 0.7295 0.7295 0.5301 0.3732 0.3732 0.1263 0.3292 0.2431 0.2310 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.18635077 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399560.56931235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.02206300 PAW double counting = 62207.78509812 -60586.56657512 entropy T*S EENTRO = -0.01379170 eigenvalues EBANDS = -2618.45001008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.81210913 eV energy without entropy = -394.79831744 energy(sigma->0) = -394.80751190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11797 total energy-change (2. order) :-0.3669413E+01 (-0.1327960E+00) number of electron 674.0000015 magnetization 36.9546543 augmentation part 200.5184949 magnetization 24.7649807 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.053960 electrons x Angstroem Tr[quadrupol] -14391.789343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032498 eV added-field ion interaction 78.849545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67598E+00 rms(broyden)= 0.67597E+00 rms(prec ) = 0.73775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 2.6018 2.1218 1.1479 1.1479 0.7124 0.7124 0.3719 0.3719 0.4804 0.4149 0.1263 0.3231 0.2415 0.2268 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.46922937 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399533.58464899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65353904 PAW double counting = 62166.42150692 -60545.62944496 entropy T*S EENTRO = -0.01477640 eigenvalues EBANDS = -2645.59099517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.48152196 eV energy without entropy = -398.46674556 energy(sigma->0) = -398.47659649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.2856546E+01 (-0.1058319E+00) number of electron 674.0000015 magnetization 33.8040796 augmentation part 200.4699332 magnetization 22.8537322 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.047166 electrons x Angstroem Tr[quadrupol] -14391.398335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032080 eV added-field ion interaction 68.968178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65851E+00 rms(broyden)= 0.65850E+00 rms(prec ) = 0.72290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 3.3083 2.0968 1.2753 1.2753 0.6892 0.6892 0.5497 0.5497 0.3696 0.3696 0.1263 0.3514 0.1919 0.2353 0.2304 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.58828047 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.02488771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.79979902 PAW double counting = 62102.73763672 -60481.79758391 entropy T*S EENTRO = -0.01310290 eigenvalues EBANDS = -2638.42227817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.33806827 eV energy without entropy = -401.32496536 energy(sigma->0) = -401.33370063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11648 total energy-change (2. order) :-0.2851664E+01 (-0.8183521E-01) number of electron 674.0000015 magnetization 27.8902595 augmentation part 200.3512095 magnetization 17.9675481 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.967787 electrons x Angstroem Tr[quadrupol] -14391.386549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027401 eV added-field ion interaction 52.190070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64265E+00 rms(broyden)= 0.64264E+00 rms(prec ) = 0.73109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 4.8857 2.1562 1.3876 1.3876 0.6934 0.6934 0.6525 0.6525 0.3712 0.3712 0.4223 0.1263 0.3019 0.2456 0.2283 0.1912 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.81485107 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399542.99974540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.75243770 PAW double counting = 62037.64698370 -60416.38748843 entropy T*S EENTRO = -0.01595966 eigenvalues EBANDS = -2611.79487923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.18973202 eV energy without entropy = -404.17377237 energy(sigma->0) = -404.18441214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12871 total energy-change (2. order) :-0.4779095E+01 (-0.2139572E+00) number of electron 674.0000015 magnetization 24.5870483 augmentation part 200.1186998 magnetization 17.3171037 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.704305 electrons x Angstroem Tr[quadrupol] -14393.088040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014512 eV added-field ion interaction 33.778412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82291E+00 rms(broyden)= 0.82290E+00 rms(prec ) = 0.10135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 5.5401 2.2715 1.4315 1.4315 0.7005 0.7005 0.6619 0.6619 0.4578 0.3704 0.3704 0.1263 0.2823 0.2823 0.2295 0.2295 0.1910 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.41608227 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399580.31325235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29961002 PAW double counting = 61912.33701037 -60290.47190682 entropy T*S EENTRO = -0.02832356 eigenvalues EBANDS = -2558.00211550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.96882735 eV energy without entropy = -408.94050379 energy(sigma->0) = -408.95938616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11647 total energy-change (2. order) :-0.1118404E+01 (-0.5747541E-01) number of electron 674.0000015 magnetization 23.7102861 augmentation part 200.0190645 magnetization 17.9109574 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.582567 electrons x Angstroem Tr[quadrupol] -14395.963329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009929 eV added-field ion interaction 48.797859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73012E+00 rms(broyden)= 0.73011E+00 rms(prec ) = 0.88367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 5.5531 2.2736 1.4324 1.4324 0.7005 0.7005 0.6616 0.6616 0.4563 0.3704 0.3704 0.1263 0.2867 0.2735 0.2278 0.2278 0.1910 0.1822 0.0256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.44011288 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399612.41791427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44628174 PAW double counting = 61828.91673654 -60206.66221371 entropy T*S EENTRO = -0.02053315 eigenvalues EBANDS = -2541.58377008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08723184 eV energy without entropy = -410.06669869 energy(sigma->0) = -410.08038746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) :-0.4250067E+00 (-0.5651916E-02) number of electron 674.0000015 magnetization 23.2775973 augmentation part 200.0028414 magnetization 17.8621189 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.571670 electrons x Angstroem Tr[quadrupol] -14397.039949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009561 eV added-field ion interaction 58.119067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68189E+00 rms(broyden)= 0.68189E+00 rms(prec ) = 0.81145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 5.5573 2.2734 1.4326 1.4326 0.7002 0.7002 0.6614 0.6614 0.4549 0.3705 0.3705 0.1263 0.2886 0.2716 0.2283 0.2283 0.1911 0.1837 0.0983 0.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.76168830 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399621.27455522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.03671291 PAW double counting = 61809.79922728 -60187.47826885 entropy T*S EENTRO = -0.02037401 eigenvalues EBANDS = -2542.13073722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51223859 eV energy without entropy = -410.49186458 energy(sigma->0) = -410.50544725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.3099731E+00 (-0.2027822E-02) number of electron 674.0000015 magnetization 22.6521473 augmentation part 199.9958653 magnetization 17.4513714 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.567167 electrons x Angstroem Tr[quadrupol] -14397.418760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009411 eV added-field ion interaction 62.737858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67723E+00 rms(broyden)= 0.67723E+00 rms(prec ) = 0.80242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 5.5588 2.2733 1.4326 1.4326 0.7002 0.7002 0.6614 0.6614 0.4549 0.3705 0.3705 0.1263 0.2883 0.2725 0.2285 0.2285 0.1910 0.1836 0.1349 0.1349 0.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.38062937 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399625.00489635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73930052 PAW double counting = 61803.62668333 -60181.30743980 entropy T*S EENTRO = -0.01962520 eigenvalues EBANDS = -2543.03093178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82221169 eV energy without entropy = -410.80258649 energy(sigma->0) = -410.81566995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.2515972E+00 (-0.1332859E-02) number of electron 674.0000015 magnetization 21.8524628 augmentation part 199.9896367 magnetization 16.9479733 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.537958 electrons x Angstroem Tr[quadrupol] -14397.691540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008467 eV added-field ion interaction 61.111964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69887E+00 rms(broyden)= 0.69887E+00 rms(prec ) = 0.83621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8053 5.6108 2.2760 1.4345 1.4345 0.6998 0.6998 0.5496 0.5496 0.6616 0.6616 0.4608 0.3704 0.3704 0.1263 0.2793 0.2793 0.2185 0.2185 0.2269 0.2175 0.1909 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.75568018 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399628.80416420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52771143 PAW double counting = 61796.13239357 -60173.82877067 entropy T*S EENTRO = -0.01706970 eigenvalues EBANDS = -2537.63365775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07380892 eV energy without entropy = -411.05673922 energy(sigma->0) = -411.06811902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.1133283E+00 (-0.1285188E-02) number of electron 674.0000015 magnetization 21.2205968 augmentation part 199.9853550 magnetization 16.6738000 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.498702 electrons x Angstroem Tr[quadrupol] -14397.914626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007276 eV added-field ion interaction 56.652529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71646E+00 rms(broyden)= 0.71646E+00 rms(prec ) = 0.86458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 5.7175 2.2743 1.4367 1.4367 1.2508 1.2508 0.7060 0.7060 0.6579 0.6579 0.4317 0.4318 0.4318 0.3704 0.3704 0.1263 0.3029 0.2549 0.2395 0.2285 0.1918 0.1890 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.29743576 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399633.17244236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44139044 PAW double counting = 61786.16940337 -60163.86948862 entropy T*S EENTRO = -0.01491240 eigenvalues EBANDS = -2528.83259160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18713718 eV energy without entropy = -411.17222478 energy(sigma->0) = -411.18216638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.1534686E+00 (-0.1100760E-02) number of electron 674.0000015 magnetization 19.8439336 augmentation part 199.9793595 magnetization 15.5335415 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.349373 electrons x Angstroem Tr[quadrupol] -14397.021942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003571 eV added-field ion interaction 20.925521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78351E+00 rms(broyden)= 0.78351E+00 rms(prec ) = 0.97718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 6.2034 2.2572 2.0153 2.0153 1.4318 1.4318 0.7180 0.7180 0.6645 0.6645 0.6363 0.6363 0.3706 0.3706 0.4202 0.1263 0.3103 0.3103 0.2281 0.2427 0.2427 0.1920 0.1892 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.57413229 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399638.22185448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39669151 PAW double counting = 61780.51543375 -60158.20662529 entropy T*S EENTRO = -0.01166685 eigenvalues EBANDS = -2488.18078495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34060580 eV energy without entropy = -411.32893895 energy(sigma->0) = -411.33671685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14719 total energy-change (2. order) : 0.8630015E-01 (-0.7576597E-02) number of electron 674.0000015 magnetization 18.3314081 augmentation part 199.9220341 magnetization 14.8434015 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.317005 electrons x Angstroem Tr[quadrupol] -14398.554102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002940 eV added-field ion interaction 10.474406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57358E+00 rms(broyden)= 0.57356E+00 rms(prec ) = 0.59491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 6.3169 2.4379 2.4379 2.2529 1.4284 1.4284 0.7180 0.7180 0.6836 0.6836 0.6470 0.6470 0.3705 0.3705 0.4251 0.1263 0.3169 0.3169 0.2436 0.2436 0.2283 0.1920 0.1893 0.1666 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.12364847 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399668.71134006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22944046 PAW double counting = 61776.05804801 -60153.68301920 entropy T*S EENTRO = -0.00752966 eigenvalues EBANDS = -2447.05762188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25430565 eV energy without entropy = -411.24677599 energy(sigma->0) = -411.25179576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14340 total energy-change (2. order) :-0.1302064E+01 (-0.5664913E-02) number of electron 674.0000015 magnetization 15.8925313 augmentation part 199.9034173 magnetization 12.9397660 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.314981 electrons x Angstroem Tr[quadrupol] -14399.871767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002903 eV added-field ion interaction 6.648373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54221E+00 rms(broyden)= 0.54220E+00 rms(prec ) = 0.57892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 6.5651 2.6931 2.6931 2.2349 1.4270 1.4270 0.7172 0.7172 0.6871 0.6871 0.6442 0.6442 0.3704 0.3704 0.4209 0.1263 0.3148 0.3148 0.2433 0.2433 0.2283 0.1920 0.1893 0.1668 0.1699 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29765328 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399689.71794708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94100868 PAW double counting = 61766.48968540 -60144.06836919 entropy T*S EENTRO = 0.00230072 eigenvalues EBANDS = -2422.29477012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55637009 eV energy without entropy = -412.55867081 energy(sigma->0) = -412.55713700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14431 total energy-change (2. order) :-0.3617912E+00 (-0.7343909E-02) number of electron 674.0000015 magnetization 9.8465094 augmentation part 199.9025134 magnetization 7.3789731 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.271687 electrons x Angstroem Tr[quadrupol] -14401.520536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002159 eV added-field ion interaction 4.923949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55613E+00 rms(broyden)= 0.55613E+00 rms(prec ) = 0.67142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 10.1119 2.1116 2.1116 2.0805 1.5009 1.5009 0.7194 0.7194 0.7868 0.7206 0.7206 0.6009 0.6009 0.3707 0.3707 0.4561 0.4326 0.1263 0.3122 0.3122 0.2436 0.2436 0.2280 0.1920 0.1892 0.1680 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57397160 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399710.67250671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69173086 PAW double counting = 61750.71284387 -60128.29794113 entropy T*S EENTRO = 0.01254310 eigenvalues EBANDS = -2399.73287114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91816134 eV energy without entropy = -412.93070444 energy(sigma->0) = -412.92234237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17055 total energy-change (2. order) :-0.1735210E+01 (-0.5314236E-01) number of electron 674.0000015 magnetization 9.6494404 augmentation part 199.9236102 magnetization 8.1433875 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.178204 electrons x Angstroem Tr[quadrupol] -14404.328501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000929 eV added-field ion interaction -10.673433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44840E+00 rms(broyden)= 0.44836E+00 rms(prec ) = 0.54651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 11.8040 2.1964 2.1964 2.1191 1.6192 1.6192 0.8572 0.8572 0.6994 0.6994 0.6827 0.5947 0.5947 0.5279 0.5279 0.3706 0.3706 0.3697 0.1263 0.3080 0.3080 0.2432 0.2432 0.2281 0.1920 0.1892 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.97782011 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399743.07023767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04267079 PAW double counting = 61735.70053335 -60113.86810091 entropy T*S EENTRO = 0.01280342 eigenvalues EBANDS = -2351.24292852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65337121 eV energy without entropy = -414.66617463 energy(sigma->0) = -414.65763901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15849 total energy-change (2. order) :-0.1239612E+01 (-0.1701013E-01) number of electron 674.0000015 magnetization 6.4270057 augmentation part 199.8923938 magnetization 4.9445469 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.351745 electrons x Angstroem Tr[quadrupol] -14404.800817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003620 eV added-field ion interaction -13.721243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56321E+00 rms(broyden)= 0.56320E+00 rms(prec ) = 0.74928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 14.0627 2.5346 2.5346 2.1195 1.6349 1.6349 1.0290 1.0290 0.7062 0.7062 0.6431 0.6431 0.5278 0.5278 0.4647 0.4647 0.3705 0.3705 0.3735 0.1263 0.3010 0.3010 0.2429 0.2429 0.2280 0.1920 0.1892 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.92731958 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399750.48124219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09069122 PAW double counting = 61742.43559477 -60120.55611130 entropy T*S EENTRO = 0.01778208 eigenvalues EBANDS = -2341.12108584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89298347 eV energy without entropy = -415.91076554 energy(sigma->0) = -415.89891082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15625 total energy-change (2. order) : 0.5366252E+00 (-0.1261437E-01) number of electron 674.0000015 magnetization 3.6623494 augmentation part 199.9076312 magnetization 2.6306916 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.447121 electrons x Angstroem Tr[quadrupol] -14407.077363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005849 eV added-field ion interaction -30.782203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29863E+00 rms(broyden)= 0.29862E+00 rms(prec ) = 0.35170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 17.7469 2.5230 2.5230 1.9432 1.7150 1.7150 1.1723 1.1723 0.7081 0.7081 0.6816 0.6816 0.5443 0.5443 0.5154 0.5154 0.3706 0.3706 0.3801 0.1263 0.3092 0.3092 0.2550 0.2426 0.2426 0.2280 0.1920 0.1892 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.86413080 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399778.08888371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33722474 PAW double counting = 61738.48316121 -60116.64365552 entropy T*S EENTRO = 0.00758938 eigenvalues EBANDS = -2296.10999343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35635830 eV energy without entropy = -415.36394768 energy(sigma->0) = -415.35888809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15034 total energy-change (2. order) :-0.7553015E+00 (-0.7319318E-02) number of electron 674.0000015 magnetization 2.1488204 augmentation part 199.9580777 magnetization 1.6721089 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.504054 electrons x Angstroem Tr[quadrupol] -14408.659152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007433 eV added-field ion interaction -39.213533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26104E+00 rms(broyden)= 0.26102E+00 rms(prec ) = 0.29094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 19.9556 2.3567 2.3567 1.8974 1.8974 1.7028 1.2610 1.2610 0.7090 0.7090 0.7029 0.7029 0.5449 0.5449 0.5665 0.4839 0.3705 0.3705 0.3913 0.3541 0.1263 0.2993 0.2914 0.2429 0.2429 0.2280 0.1670 0.1670 0.1920 0.1888 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.43121682 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399791.14512822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38790160 PAW double counting = 61753.35488898 -60131.87389476 entropy T*S EENTRO = 0.00521812 eigenvalues EBANDS = -2274.06593053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11165976 eV energy without entropy = -416.11687789 energy(sigma->0) = -416.11339914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13212 total energy-change (2. order) :-0.2423149E+00 (-0.2914625E-02) number of electron 674.0000015 magnetization 1.5562689 augmentation part 199.9969637 magnetization 1.4099472 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.521987 electrons x Angstroem Tr[quadrupol] -14409.274590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007971 eV added-field ion interaction -42.166073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22979E+00 rms(broyden)= 0.22978E+00 rms(prec ) = 0.29261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 20.8891 2.2848 2.2848 2.0335 2.0335 1.6310 1.2913 1.2913 0.7107 0.7107 0.7197 0.7197 0.5385 0.5385 0.6039 0.4817 0.4817 0.3705 0.3705 0.3877 0.1263 0.3078 0.3078 0.2876 0.2429 0.2429 0.2280 0.1920 0.1892 0.1670 0.1670 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.47813775 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399792.54780364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02565734 PAW double counting = 61769.24685852 -60148.07732490 entropy T*S EENTRO = 0.00423630 eigenvalues EBANDS = -2269.27780425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35397465 eV energy without entropy = -416.35821096 energy(sigma->0) = -416.35538676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.6093972E-01 (-0.8545566E-03) number of electron 674.0000015 magnetization 0.8969798 augmentation part 200.0155408 magnetization 0.8826382 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.518446 electrons x Angstroem Tr[quadrupol] -14409.239043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007863 eV added-field ion interaction -41.879998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23334E+00 rms(broyden)= 0.23334E+00 rms(prec ) = 0.30711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 21.4906 2.3040 2.3040 2.1251 2.1251 1.6147 1.3368 1.3368 0.7097 0.7097 0.8093 0.8093 0.5458 0.5458 0.5969 0.5969 0.5625 0.3706 0.3706 0.4299 0.3731 0.1263 0.3079 0.3079 0.2699 0.2429 0.2429 0.2280 0.1920 0.1892 0.1672 0.1672 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.76432116 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399786.26339697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90603488 PAW double counting = 61775.52945314 -60154.48052464 entropy T*S EENTRO = 0.00378819 eigenvalues EBANDS = -2275.66865835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41491438 eV energy without entropy = -416.41870256 energy(sigma->0) = -416.41617710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.8999785E-01 (-0.1059143E-02) number of electron 674.0000015 magnetization 0.6878506 augmentation part 200.0419201 magnetization 0.8132183 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.513284 electrons x Angstroem Tr[quadrupol] -14408.811650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007708 eV added-field ion interaction -39.931578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20857E+00 rms(broyden)= 0.20857E+00 rms(prec ) = 0.26932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 22.0546 2.2866 2.2866 2.2309 2.2309 1.5827 1.4755 1.4755 0.9060 0.9060 0.7086 0.7086 0.6487 0.6487 0.5461 0.5461 0.5557 0.4762 0.3705 0.3705 0.3843 0.1263 0.3311 0.3058 0.2902 0.2280 0.2432 0.2432 0.2474 0.1920 0.1892 0.1671 0.1671 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.71289683 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399769.82655950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72579192 PAW double counting = 61777.61446078 -60156.64039083 entropy T*S EENTRO = 0.00334082 eigenvalues EBANDS = -2293.88852047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50491223 eV energy without entropy = -416.50825305 energy(sigma->0) = -416.50602584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.1734164E+00 (-0.8855138E-03) number of electron 674.0000015 magnetization 0.9258991 augmentation part 200.0625986 magnetization 1.0772128 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.481421 electrons x Angstroem Tr[quadrupol] -14408.107050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006780 eV added-field ion interaction -37.452773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18097E+00 rms(broyden)= 0.18097E+00 rms(prec ) = 0.22944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 22.3967 2.2556 2.2556 2.3079 2.3079 1.5870 1.5870 1.5627 0.9322 0.9322 0.7092 0.7092 0.6859 0.6859 0.5464 0.5464 0.5698 0.4853 0.3705 0.3705 0.4018 0.3606 0.1263 0.3022 0.3022 0.2704 0.2431 0.2431 0.2280 0.1920 0.1892 0.1866 0.1669 0.1669 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.19262853 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399750.49100400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47648000 PAW double counting = 61781.53969093 -60160.61560290 entropy T*S EENTRO = 0.00385391 eigenvalues EBANDS = -2315.57844336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67832865 eV energy without entropy = -416.68218256 energy(sigma->0) = -416.67961329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11664 total energy-change (2. order) :-0.2016976E+00 (-0.9822422E-03) number of electron 674.0000015 magnetization 1.0694531 augmentation part 200.0808115 magnetization 1.1428502 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.416655 electrons x Angstroem Tr[quadrupol] -14407.050176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005079 eV added-field ion interaction -32.414216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13654E+00 rms(broyden)= 0.13654E+00 rms(prec ) = 0.17232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 22.7207 2.4584 2.4584 2.2308 2.2308 1.5578 1.5578 1.5004 0.9247 0.9247 0.7102 0.7102 0.7555 0.7555 0.5460 0.5460 0.5386 0.5143 0.5143 0.3705 0.3705 0.3932 0.1263 0.3409 0.3042 0.3042 0.2622 0.2429 0.2429 0.2280 0.1920 0.1892 0.1719 0.1673 0.1673 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.23288754 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399724.58981037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19574633 PAW double counting = 61788.84656221 -60167.96733181 entropy T*S EENTRO = 0.00285397 eigenvalues EBANDS = -2346.39500235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88002626 eV energy without entropy = -416.88288023 energy(sigma->0) = -416.88097758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10788 total energy-change (2. order) :-0.1253302E+00 (-0.3968519E-03) number of electron 674.0000015 magnetization 1.1516077 augmentation part 200.0961543 magnetization 1.1711333 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.370654 electrons x Angstroem Tr[quadrupol] -14406.436230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004019 eV added-field ion interaction -27.729630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11569E+00 rms(broyden)= 0.11569E+00 rms(prec ) = 0.14672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 22.9530 2.5858 2.5858 2.2433 2.2433 1.5522 1.4810 1.4810 1.0690 1.0690 0.8214 0.8214 0.7103 0.7103 0.5454 0.5454 0.5920 0.5920 0.4991 0.3705 0.3705 0.4204 0.3616 0.1263 0.3082 0.3082 0.2833 0.2562 0.2432 0.2432 0.2280 0.1920 0.1892 0.1702 0.1672 0.1672 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.91853352 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399707.83372796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01411435 PAW double counting = 61793.25013368 -60172.41660534 entropy T*S EENTRO = 0.00277026 eigenvalues EBANDS = -2367.73464321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00535648 eV energy without entropy = -417.00812674 energy(sigma->0) = -417.00627990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.9035106E-01 (-0.4807553E-03) number of electron 674.0000015 magnetization 1.2453079 augmentation part 200.1179056 magnetization 1.2137454 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.306883 electrons x Angstroem Tr[quadrupol] -14405.565213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002755 eV added-field ion interaction -22.043079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92826E-01 rms(broyden)= 0.92825E-01 rms(prec ) = 0.11838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 22.9339 2.6697 2.6697 2.2598 2.2598 1.7223 1.4205 1.4205 1.2065 1.2065 0.8671 0.8671 0.7098 0.7098 0.5456 0.5456 0.6269 0.6269 0.4949 0.4949 0.3705 0.3705 0.3842 0.3475 0.1263 0.3061 0.2877 0.2877 0.2280 0.2430 0.2430 0.2503 0.1920 0.1892 0.1701 0.1671 0.1671 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.60634775 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399684.79850979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84324962 PAW double counting = 61796.10134611 -60175.31652135 entropy T*S EENTRO = 0.00228760 eigenvalues EBANDS = -2396.32797571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09570754 eV energy without entropy = -417.09799514 energy(sigma->0) = -417.09647008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.9538009E-01 (-0.5895963E-03) number of electron 674.0000015 magnetization 1.2596841 augmentation part 200.1378971 magnetization 1.1713122 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.221604 electrons x Angstroem Tr[quadrupol] -14404.535853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -11.950504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74467E-01 rms(broyden)= 0.74465E-01 rms(prec ) = 0.95812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 22.8758 2.7966 2.7966 2.2738 2.2738 2.0763 1.5045 1.5045 1.1496 1.1496 0.9675 0.9675 0.7097 0.7097 0.6857 0.6857 0.5456 0.5456 0.5177 0.5177 0.3705 0.3705 0.4206 0.3702 0.1263 0.3458 0.3042 0.3042 0.2683 0.2280 0.2430 0.2430 0.2458 0.1920 0.1892 0.1700 0.1672 0.1672 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.70024211 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399656.41945321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66420276 PAW double counting = 61799.37491681 -60178.62461556 entropy T*S EENTRO = 0.00223913 eigenvalues EBANDS = -2434.68268789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19108764 eV energy without entropy = -417.19332677 energy(sigma->0) = -417.19183401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13219 total energy-change (2. order) :-0.1023084E+00 (-0.1447693E-02) number of electron 674.0000015 magnetization 1.0606721 augmentation part 200.1660182 magnetization 0.9120237 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.073995 electrons x Angstroem Tr[quadrupol] -14402.325623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -3.769570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58676E-01 rms(broyden)= 0.58672E-01 rms(prec ) = 0.76376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 22.9358 4.0834 2.2839 2.2839 2.3343 2.3343 1.6775 1.6775 1.1749 1.1749 1.0040 1.0040 0.7098 0.7098 0.7432 0.7432 0.5457 0.5457 0.5877 0.5877 0.5109 0.3705 0.3705 0.4029 0.3595 0.1263 0.3165 0.3019 0.3019 0.2658 0.2280 0.2429 0.2429 0.2439 0.1920 0.1892 0.1700 0.1671 0.1671 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88245219 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399606.75147934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44201718 PAW double counting = 61805.99161218 -60185.27864810 entropy T*S EENTRO = 0.00202308 eigenvalues EBANDS = -2492.37544141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29339600 eV energy without entropy = -417.29541908 energy(sigma->0) = -417.29407036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13019 total energy-change (2. order) :-0.5365612E-01 (-0.1367609E-02) number of electron 674.0000015 magnetization 0.9397859 augmentation part 200.1857447 magnetization 0.7807476 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046172 electrons x Angstroem Tr[quadrupol] -14400.229637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.525612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40105E-01 rms(broyden)= 0.40099E-01 rms(prec ) = 0.44520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 22.9087 5.7389 2.4199 2.4199 2.2727 2.2727 1.5439 1.5439 1.2298 1.2298 1.2597 0.7099 0.7099 0.8515 0.8515 0.7269 0.7269 0.5457 0.5457 0.5718 0.5099 0.3705 0.3705 0.4231 0.3743 0.3531 0.1263 0.3025 0.3025 0.2997 0.2627 0.2280 0.2429 0.2429 0.2430 0.1920 0.1892 0.1700 0.1672 0.1672 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17773222 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399561.68820271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29697903 PAW double counting = 61812.19302063 -60191.50489978 entropy T*S EENTRO = 0.00198792 eigenvalues EBANDS = -2542.61773765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34705213 eV energy without entropy = -417.34904004 energy(sigma->0) = -417.34771476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) :-0.6207405E-01 (-0.9046814E-03) number of electron 674.0000015 magnetization 0.8558383 augmentation part 200.1991494 magnetization 0.6818836 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.115744 electrons x Angstroem Tr[quadrupol] -14398.502310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction 3.133705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63141E-01 rms(broyden)= 0.63137E-01 rms(prec ) = 0.79939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 22.8571 6.6835 2.5060 2.5060 2.2768 2.2768 1.9170 1.3439 1.3439 1.1051 1.1051 0.9820 0.9820 0.7099 0.7099 0.7019 0.7019 0.5458 0.5458 0.5855 0.5855 0.4952 0.3705 0.3705 0.4112 0.3596 0.1263 0.3287 0.3004 0.3004 0.2909 0.2604 0.2280 0.2430 0.2430 0.2424 0.1920 0.1892 0.1700 0.1672 0.1672 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.78549595 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399527.49056973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17932061 PAW double counting = 61819.90867099 -60199.26606273 entropy T*S EENTRO = 0.00185282 eigenvalues EBANDS = -2578.32190231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40912617 eV energy without entropy = -417.41097899 energy(sigma->0) = -417.40974378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.2081526E-01 (-0.2196042E-03) number of electron 674.0000015 magnetization 0.6585189 augmentation part 200.2034157 magnetization 0.4908908 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.143954 electrons x Angstroem Tr[quadrupol] -14397.961427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 9.910548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79639E-01 rms(broyden)= 0.79638E-01 rms(prec ) = 0.10495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 22.9164 7.7735 2.5097 2.5097 2.2909 2.2909 2.2090 1.4627 1.4627 1.0846 1.0846 0.9816 0.9816 0.7099 0.7099 0.7463 0.7463 0.5458 0.5458 0.6263 0.6263 0.3705 0.3705 0.4783 0.4456 0.3716 0.3716 0.1263 0.3160 0.3027 0.3027 0.2737 0.2576 0.2280 0.2430 0.2430 0.2423 0.1920 0.1892 0.1700 0.1672 0.1672 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56212434 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399514.19727186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14405821 PAW double counting = 61825.92033554 -60205.31971598 entropy T*S EENTRO = 0.00164463 eigenvalues EBANDS = -2598.33518454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42994143 eV energy without entropy = -417.43158606 energy(sigma->0) = -417.43048964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.1492994E+00 (-0.2503933E-03) number of electron 674.0000015 magnetization 0.1872436 augmentation part 200.2068437 magnetization 0.0549134 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.191480 electrons x Angstroem Tr[quadrupol] -14397.014674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction 9.183389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81013E-01 rms(broyden)= 0.81013E-01 rms(prec ) = 0.10593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 23.4523 9.0747 2.2991 2.2991 2.5686 2.4380 2.4380 1.6357 1.6357 1.0960 1.0960 1.0222 1.0222 0.7098 0.7098 0.7774 0.7774 0.7041 0.7041 0.5457 0.5457 0.5388 0.5388 0.3705 0.3705 0.4155 0.3682 0.1263 0.3511 0.3045 0.3045 0.3022 0.2687 0.2280 0.2430 0.2430 0.2504 0.2422 0.1920 0.1892 0.1700 0.1672 0.1672 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.83449855 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399498.64309428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97703592 PAW double counting = 61833.82453903 -60213.27924430 entropy T*S EENTRO = 0.00145470 eigenvalues EBANDS = -2613.08849863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57924079 eV energy without entropy = -417.58069549 energy(sigma->0) = -417.57972569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.7635303E-01 (-0.1643284E-03) number of electron 674.0000015 magnetization -0.3080605 augmentation part 200.2050094 magnetization -0.3332706 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.182868 electrons x Angstroem Tr[quadrupol] -14397.061709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000978 eV added-field ion interaction 13.680873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63685E-01 rms(broyden)= 0.63685E-01 rms(prec ) = 0.84131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 24.0966 7.0269 2.7162 2.2408 2.2408 2.1305 1.7066 1.7066 1.0014 1.0014 0.9498 0.7250 0.7250 0.8542 0.8542 0.7238 0.6635 0.5350 0.5350 0.0764 0.4520 0.4200 0.3834 0.3834 0.3453 0.1651 0.1661 0.1661 0.1700 0.1895 0.1939 0.3191 0.2898 0.2898 0.3020 0.2684 0.2341 0.2509 0.2453 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.33207710 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399496.44618172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89874415 PAW double counting = 61833.58873663 -60213.04634893 entropy T*S EENTRO = 0.00134925 eigenvalues EBANDS = -2619.77803852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65559382 eV energy without entropy = -417.65694307 energy(sigma->0) = -417.65604357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12865 total energy-change (2. order) : 0.1061453E+00 (-0.5722698E-03) number of electron 674.0000015 magnetization -0.0772637 augmentation part 200.1852116 magnetization 0.0270465 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.108501 electrons x Angstroem Tr[quadrupol] -14397.996373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000344 eV added-field ion interaction 6.174858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27970E-01 rms(broyden)= 0.27966E-01 rms(prec ) = 0.31561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 23.6570 7.6974 2.2498 2.2498 2.7278 1.8848 1.8848 1.8934 0.9848 0.9848 0.9284 0.9284 0.7341 0.7341 0.8977 0.8011 0.6802 0.5676 0.5676 0.4954 0.0775 0.4236 0.3905 0.3905 0.3679 0.1649 0.1661 0.1661 0.1700 0.1895 0.1939 0.3208 0.2932 0.2932 0.3124 0.2925 0.2683 0.2342 0.2500 0.2453 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82669561 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399520.94165563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05639252 PAW double counting = 61821.95210525 -60201.31941440 entropy T*S EENTRO = 0.00186714 eigenvalues EBANDS = -2587.91950722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54944850 eV energy without entropy = -417.55131564 energy(sigma->0) = -417.55007088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.3044322E-01 (-0.1004984E-03) number of electron 674.0000015 magnetization 0.0023012 augmentation part 200.1771663 magnetization 0.0561809 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.098940 electrons x Angstroem Tr[quadrupol] -14397.879736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 4.449970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29138E-01 rms(broyden)= 0.29138E-01 rms(prec ) = 0.40589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 23.5206 8.7708 2.7438 2.2204 2.2204 2.1106 2.1106 1.4142 1.4142 0.9781 0.9781 1.0465 0.7419 0.7419 0.8235 0.8235 0.7223 0.5970 0.5970 0.5074 0.5074 0.0779 0.4484 0.4011 0.3702 0.3702 0.1648 0.1662 0.1662 0.1700 0.1895 0.1938 0.3179 0.3028 0.3028 0.2906 0.2850 0.2680 0.2342 0.2499 0.2457 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10186623 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399521.90496541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04812204 PAW double counting = 61821.22214618 -60200.54905810 entropy T*S EENTRO = 0.00180683 eigenvalues EBANDS = -2585.29387770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57989171 eV energy without entropy = -417.58169854 energy(sigma->0) = -417.58049399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.2964764E-01 (-0.6601214E-04) number of electron 674.0000015 magnetization -0.0772331 augmentation part 200.1721417 magnetization -0.0446173 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.090088 electrons x Angstroem Tr[quadrupol] -14397.828249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 3.514235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25599E-01 rms(broyden)= 0.25599E-01 rms(prec ) = 0.36914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 23.6030 9.2200 2.7445 2.2118 2.2118 2.1484 2.1484 1.5689 1.5689 0.9755 0.9755 0.7387 0.7387 0.8996 0.8676 0.8676 0.7375 0.5898 0.5898 0.5394 0.5104 0.0784 0.4427 0.4427 0.3809 0.3809 0.3624 0.1649 0.1662 0.1662 0.1700 0.1895 0.1939 0.3171 0.2975 0.2975 0.3058 0.2780 0.2680 0.2340 0.2494 0.2455 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16617956 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399522.56926050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02678881 PAW double counting = 61820.29887117 -60199.60659913 entropy T*S EENTRO = 0.00177834 eigenvalues EBANDS = -2583.72136581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60953935 eV energy without entropy = -417.61131770 energy(sigma->0) = -417.61013214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) :-0.2915558E-01 (-0.2504873E-04) number of electron 674.0000015 magnetization -0.0631383 augmentation part 200.1737107 magnetization -0.0189588 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.082848 electrons x Angstroem Tr[quadrupol] -14397.845841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 3.231836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20636E-01 rms(broyden)= 0.20636E-01 rms(prec ) = 0.29660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 23.4695 9.8543 2.7050 2.1966 2.1966 2.2676 2.2676 1.7624 1.7624 0.9871 0.9871 0.9850 0.9850 0.7194 0.7194 0.8676 0.6988 0.6988 0.6620 0.5618 0.5618 0.5461 0.0789 0.4517 0.4005 0.3765 0.3765 0.1649 0.1662 0.1662 0.1700 0.1895 0.1939 0.3265 0.3207 0.2969 0.2969 0.3003 0.2705 0.2684 0.2341 0.2491 0.2457 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.88381730 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399522.75687349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99147558 PAW double counting = 61818.73575195 -60198.04668052 entropy T*S EENTRO = 0.00186401 eigenvalues EBANDS = -2583.24211798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63869494 eV energy without entropy = -417.64055894 energy(sigma->0) = -417.63931627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.4100434E-01 (-0.5752714E-04) number of electron 674.0000015 magnetization -0.0624428 augmentation part 200.1749835 magnetization -0.0312428 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.067711 electrons x Angstroem Tr[quadrupol] -14397.928345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 2.641360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16917E-01 rms(broyden)= 0.16916E-01 rms(prec ) = 0.24137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 20.6735 8.6481 2.5675 2.1849 2.1849 2.0314 1.9195 1.9195 1.2200 1.2200 0.9103 0.7913 0.7264 0.7264 0.6797 0.6797 0.6325 0.6325 0.0424 0.4806 0.4806 0.4710 0.3731 0.3688 0.3688 0.1640 0.1659 0.1671 0.1694 0.1895 0.2084 0.3260 0.3057 0.3054 0.3054 0.2419 0.2480 0.2480 0.2704 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29340797 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399524.53053019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94739813 PAW double counting = 61815.89670682 -60195.20564025 entropy T*S EENTRO = 0.00192347 eigenvalues EBANDS = -2580.87703344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67969927 eV energy without entropy = -417.68162274 energy(sigma->0) = -417.68034043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.1813773E-01 (-0.1710708E-04) number of electron 674.0000015 magnetization -0.0484875 augmentation part 200.1758798 magnetization -0.0208094 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.069770 electrons x Angstroem Tr[quadrupol] -14398.015469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 4.803365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98956E-02 rms(broyden)= 0.98951E-02 rms(prec ) = 0.12677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 20.7107 9.0208 2.2297 2.2297 2.4005 2.4005 2.1458 2.1458 1.2400 1.2400 0.9271 0.8432 0.7043 0.7043 0.7160 0.7160 0.6266 0.6266 0.0417 0.5009 0.5009 0.4622 0.3691 0.3691 0.3710 0.3710 0.1643 0.1668 0.1659 0.1693 0.1895 0.2071 0.3162 0.3043 0.3043 0.2950 0.2420 0.2474 0.2474 0.2695 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.45540509 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399524.72981461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92799218 PAW double counting = 61816.60044609 -60195.92079001 entropy T*S EENTRO = 0.00193384 eigenvalues EBANDS = -2582.82707780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69783700 eV energy without entropy = -417.69977084 energy(sigma->0) = -417.69848162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10809 total energy-change (2. order) :-0.2137757E-01 (-0.2478780E-04) number of electron 674.0000015 magnetization -0.0357133 augmentation part 200.1753516 magnetization -0.0157020 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.057830 electrons x Angstroem Tr[quadrupol] -14398.124939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 4.844019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67929E-02 rms(broyden)= 0.67926E-02 rms(prec ) = 0.86317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 20.6472 9.1938 2.2602 2.2602 2.6523 2.6523 2.1435 2.1435 1.2975 1.2975 0.9483 0.7719 0.7719 0.8152 0.7092 0.7092 0.6610 0.6610 0.0417 0.5575 0.5125 0.5125 0.4545 0.3665 0.3665 0.3613 0.1986 0.1894 0.1694 0.1668 0.1659 0.1642 0.3266 0.3266 0.3037 0.3037 0.2823 0.2692 0.2572 0.2420 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49610382 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399526.61309914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90973136 PAW double counting = 61815.95876584 -60195.27714721 entropy T*S EENTRO = 0.00189198 eigenvalues EBANDS = -2580.98952945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71921458 eV energy without entropy = -417.72110656 energy(sigma->0) = -417.71984524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9784 total energy-change (2. order) :-0.6279737E-02 (-0.1163561E-04) number of electron 674.0000015 magnetization -0.0236472 augmentation part 200.1741078 magnetization -0.0080802 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.047876 electrons x Angstroem Tr[quadrupol] -14398.158807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 3.153178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47563E-02 rms(broyden)= 0.47560E-02 rms(prec ) = 0.64566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 20.6403 9.6311 2.9427 2.9427 2.2634 2.2634 2.1312 2.1312 1.2513 1.2513 0.9602 0.9602 0.7887 0.7887 0.8281 0.7087 0.7087 0.6316 0.6316 0.0397 0.5378 0.5378 0.4736 0.3920 0.3698 0.3698 0.1642 0.1694 0.1658 0.1666 0.1979 0.1894 0.3263 0.3263 0.3157 0.3039 0.3039 0.2421 0.2470 0.2470 0.2548 0.2692 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80529346 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399528.69896169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90820737 PAW double counting = 61816.24316928 -60195.56235954 entropy T*S EENTRO = 0.00190375 eigenvalues EBANDS = -2577.21681517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72549431 eV energy without entropy = -417.72739806 energy(sigma->0) = -417.72612890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) :-0.4363700E-02 (-0.8313055E-05) number of electron 674.0000015 magnetization -0.0125393 augmentation part 200.1735651 magnetization -0.0019210 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.041712 electrons x Angstroem Tr[quadrupol] -14398.208778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.622802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31042E-02 rms(broyden)= 0.31039E-02 rms(prec ) = 0.38889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 20.7050 10.1511 3.4123 2.8913 2.2667 2.2667 2.1218 2.1218 1.3787 1.2749 1.2749 0.9573 0.7684 0.7684 0.7174 0.7174 0.7886 0.6735 0.6735 0.5907 0.0385 0.4600 0.4600 0.4345 0.3672 0.3672 0.3518 0.3518 0.1694 0.1667 0.1658 0.1642 0.1982 0.1894 0.3177 0.3035 0.3035 0.3011 0.2421 0.2470 0.2470 0.2512 0.2694 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.27493393 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399530.07175211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90629411 PAW double counting = 61816.36094678 -60195.68007214 entropy T*S EENTRO = 0.00189298 eigenvalues EBANDS = -2575.31616979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72985801 eV energy without entropy = -417.73175100 energy(sigma->0) = -417.73048901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8208 total energy-change (2. order) :-0.2067342E-02 (-0.4544444E-05) number of electron 674.0000015 magnetization 0.0139359 augmentation part 200.1734299 magnetization 0.0202317 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.038496 electrons x Angstroem Tr[quadrupol] -14398.249045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 2.535392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20127E-02 rms(broyden)= 0.20124E-02 rms(prec ) = 0.21138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 11.8187 9.8369 2.7357 2.7357 2.1086 2.1086 1.9710 1.4004 1.4004 1.3189 0.9482 0.6558 0.6558 0.8014 0.8014 0.0329 0.5812 0.5812 0.5966 0.5966 0.4664 0.4011 0.3682 0.3682 0.1904 0.1693 0.1643 0.1667 0.1656 0.3107 0.3107 0.3128 0.3128 0.2993 0.2396 0.2462 0.2462 0.2460 0.2684 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18753107 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399530.84298979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90527860 PAW double counting = 61816.36984957 -60195.68800549 entropy T*S EENTRO = 0.00188423 eigenvalues EBANDS = -2574.45954176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73192535 eV energy without entropy = -417.73380959 energy(sigma->0) = -417.73255343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7539 total energy-change (2. order) :-0.7266923E-03 (-0.2815025E-05) number of electron 674.0000015 magnetization 0.0147010 augmentation part 200.1730249 magnetization 0.0139636 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.036356 electrons x Angstroem Tr[quadrupol] -14398.280094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.502932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12826E-02 rms(broyden)= 0.12822E-02 rms(prec ) = 0.13923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 11.7425 10.2540 3.2867 2.7629 2.0010 1.8638 1.8638 1.4928 1.4928 1.4750 0.9850 0.8028 0.8028 0.6601 0.6601 0.6125 0.6125 0.5997 0.5997 0.0323 0.4772 0.4255 0.3969 0.3777 0.3556 0.1904 0.1693 0.1644 0.1666 0.1656 0.3361 0.3203 0.2993 0.2993 0.2799 0.2682 0.2546 0.2546 0.2398 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15507532 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399531.53023334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90670606 PAW double counting = 61816.63216670 -60195.94919185 entropy T*S EENTRO = 0.00187716 eigenvalues EBANDS = -2573.74312031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73265205 eV energy without entropy = -417.73452921 energy(sigma->0) = -417.73327777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6685 total energy-change (2. order) :-0.5867747E-03 (-0.9505579E-06) number of electron 674.0000015 magnetization 0.0003028 augmentation part 200.1729603 magnetization -0.0008855 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.034879 electrons x Angstroem Tr[quadrupol] -14398.306892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 2.505358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13133E-02 rms(broyden)= 0.13130E-02 rms(prec ) = 0.16442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 12.0155 10.0099 3.2273 3.2273 1.9199 1.9199 1.9819 1.7409 1.4353 1.4353 1.1193 0.6665 0.6665 0.8396 0.7770 0.7770 0.6183 0.6183 0.5555 0.5555 0.0299 0.4702 0.4011 0.3741 0.3594 0.1905 0.1693 0.1647 0.1666 0.1655 0.3288 0.3234 0.3008 0.2891 0.2837 0.2837 0.2677 0.2387 0.2536 0.2511 0.2438 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15750515 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399531.99114857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90675457 PAW double counting = 61816.75741456 -60196.07487662 entropy T*S EENTRO = 0.00188339 eigenvalues EBANDS = -2573.28483952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73323882 eV energy without entropy = -417.73512221 energy(sigma->0) = -417.73386662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6733 total energy-change (2. order) :-0.8260072E-03 (-0.8356887E-06) number of electron 674.0000015 magnetization -0.0034146 augmentation part 200.1731871 magnetization -0.0019490 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.033683 electrons x Angstroem Tr[quadrupol] -14398.318119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 2.318895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13871E-02 rms(broyden)= 0.13869E-02 rms(prec ) = 0.19258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 12.5756 9.8352 3.4088 3.4088 1.9129 1.9129 2.0330 1.9267 1.4559 1.4559 1.1720 0.8638 0.6964 0.6964 0.7684 0.7684 0.6183 0.6183 0.5727 0.5727 0.0327 0.4861 0.4861 0.4030 0.3720 0.3584 0.1899 0.1693 0.1657 0.1657 0.1654 0.3245 0.3245 0.3002 0.3002 0.2348 0.2422 0.2470 0.2520 0.2520 0.2772 0.2665 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97104407 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.28074790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90588762 PAW double counting = 61816.81727747 -60196.13534469 entropy T*S EENTRO = 0.00188388 eigenvalues EBANDS = -2572.80813350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73406483 eV energy without entropy = -417.73594871 energy(sigma->0) = -417.73469279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.2886329E-03 (-0.2634539E-06) number of electron 674.0000015 magnetization -0.0056004 augmentation part 200.1731651 magnetization -0.0035182 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.032988 electrons x Angstroem Tr[quadrupol] -14398.315219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 2.074236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94395E-03 rms(broyden)= 0.94362E-03 rms(prec ) = 0.12727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 13.0832 9.7899 3.5009 3.5009 2.2758 2.0432 1.8717 1.8717 1.4384 1.4384 1.1867 0.8871 0.8871 0.6921 0.6921 0.7768 0.6725 0.6174 0.6174 0.5682 0.5682 0.0327 0.4923 0.3953 0.3754 0.3616 0.1903 0.1693 0.1657 0.1657 0.1654 0.3465 0.3294 0.3180 0.2989 0.2989 0.2795 0.2306 0.2681 0.2597 0.2511 0.2511 0.2422 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.72638650 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.45226166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90605965 PAW double counting = 61816.80356944 -60196.12112306 entropy T*S EENTRO = 0.00188697 eigenvalues EBANDS = -2572.39293951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73435346 eV energy without entropy = -417.73624043 energy(sigma->0) = -417.73498245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4460 total energy-change (2. order) :-0.2977476E-03 (-0.2098845E-06) number of electron 674.0000015 magnetization -0.0047550 augmentation part 200.1730709 magnetization -0.0023820 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.032212 electrons x Angstroem Tr[quadrupol] -14398.316957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.929314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60407E-03 rms(broyden)= 0.60355E-03 rms(prec ) = 0.73349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1244 9.2160 5.0630 5.0630 3.3995 2.2205 1.9953 1.9953 1.2494 1.2494 1.2417 0.9100 0.9100 0.7941 0.6837 0.6837 0.5770 0.5770 0.6575 0.6010 0.0216 0.5049 0.5011 0.3902 0.3902 0.1774 0.1693 0.1654 0.1654 0.3522 0.3475 0.3193 0.2280 0.3041 0.2906 0.2869 0.2415 0.2484 0.2529 0.2617 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58146585 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.64932584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90648697 PAW double counting = 61816.77964387 -60196.09668122 entropy T*S EENTRO = 0.00188686 eigenvalues EBANDS = -2572.05219593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73465121 eV energy without entropy = -417.73653807 energy(sigma->0) = -417.73528016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4017 total energy-change (2. order) :-0.1610842E-03 (-0.1103931E-06) number of electron 674.0000015 magnetization -0.0061643 augmentation part 200.1729739 magnetization -0.0041482 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.031667 electrons x Angstroem Tr[quadrupol] -14398.317661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.802221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38017E-03 rms(broyden)= 0.37936E-03 rms(prec ) = 0.41122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 9.2408 5.2473 5.2473 3.6441 2.2436 1.9990 1.9990 1.6053 1.2122 1.2122 0.9372 0.9372 0.8475 0.7391 0.6820 0.6820 0.5768 0.5768 0.0216 0.6137 0.5334 0.5334 0.4112 0.3959 0.1773 0.1694 0.1654 0.1654 0.3726 0.3540 0.3180 0.3180 0.3186 0.2249 0.2922 0.2762 0.2414 0.2580 0.2498 0.2498 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45437371 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.81545920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90685956 PAW double counting = 61816.79234971 -60196.10949057 entropy T*S EENTRO = 0.00188398 eigenvalues EBANDS = -2571.75939771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73481229 eV energy without entropy = -417.73669628 energy(sigma->0) = -417.73544029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4185 total energy-change (2. order) :-0.1807708E-03 (-0.9577427E-07) number of electron 674.0000015 magnetization -0.0052685 augmentation part 200.1729294 magnetization -0.0031403 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.031036 electrons x Angstroem Tr[quadrupol] -14398.348116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 2.321862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61221E-03 rms(broyden)= 0.61169E-03 rms(prec ) = 0.81183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 9.3505 5.2450 5.2450 3.8480 2.2641 1.9984 1.9984 1.7699 1.2233 1.2233 0.9560 0.9560 0.8976 0.8025 0.6666 0.6666 0.5509 0.5509 0.0214 0.6136 0.5778 0.5778 0.4579 0.3931 0.3754 0.1769 0.1693 0.1654 0.1654 0.3543 0.2028 0.3266 0.3282 0.3087 0.2920 0.2301 0.2784 0.2620 0.2473 0.2473 0.2515 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97401581 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.89407255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90695880 PAW double counting = 61816.78154139 -60196.09888920 entropy T*S EENTRO = 0.00188366 eigenvalues EBANDS = -2572.20049920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73499306 eV energy without entropy = -417.73687673 energy(sigma->0) = -417.73562095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7351427E-04 (-0.4131968E-07) number of electron 674.0000015 magnetization -0.0044107 augmentation part 200.1728991 magnetization -0.0025971 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.030720 electrons x Angstroem Tr[quadrupol] -14398.359131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 2.481523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74401E-03 rms(broyden)= 0.74360E-03 rms(prec ) = 0.10582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 9.3745 5.3652 5.3652 3.7750 2.4632 1.9495 1.9252 1.9252 1.2323 1.2323 1.0068 1.0068 0.9215 0.8864 0.0214 0.6679 0.6679 0.5138 0.5138 0.6084 0.6084 0.6195 0.5522 0.4014 0.1788 0.1763 0.1649 0.1657 0.1692 0.3772 0.3639 0.3526 0.3185 0.3185 0.3100 0.2285 0.2923 0.2764 0.2617 0.2497 0.2478 0.2450 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13367817 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399532.95663719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90711552 PAW double counting = 61816.77526018 -60196.09263426 entropy T*S EENTRO = 0.00188108 eigenvalues EBANDS = -2572.29779830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73506658 eV energy without entropy = -417.73694766 energy(sigma->0) = -417.73569361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2951 total energy-change (2. order) :-0.6069416E-04 (-0.2874180E-07) number of electron 674.0000015 magnetization -0.0031948 augmentation part 200.1728918 magnetization -0.0017019 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.030466 electrons x Angstroem Tr[quadrupol] -14398.366945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.551927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63045E-03 rms(broyden)= 0.62998E-03 rms(prec ) = 0.89190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1463 9.5367 5.5168 5.5168 3.7979 2.6167 1.9156 1.9156 1.8275 1.8275 1.2408 1.2408 0.8934 0.8934 0.8928 0.7998 0.6785 0.6785 0.5409 0.5409 0.6073 0.6073 0.0238 0.5064 0.5064 0.3840 0.3840 0.1768 0.1652 0.1652 0.1680 0.1701 0.3526 0.3449 0.3177 0.3177 0.3051 0.2243 0.2914 0.2762 0.2604 0.2490 0.2490 0.2452 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20408186 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399533.03853249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90723657 PAW double counting = 61816.75579659 -60196.07324736 entropy T*S EENTRO = 0.00188201 eigenvalues EBANDS = -2572.28641268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73512727 eV energy without entropy = -417.73700929 energy(sigma->0) = -417.73575461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3288 total energy-change (2. order) :-0.6985792E-04 (-0.4912785E-07) number of electron 674.0000015 magnetization -0.0001717 augmentation part 200.1728972 magnetization 0.0009240 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.030730 electrons x Angstroem Tr[quadrupol] -14398.307577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.290426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23188E-03 rms(broyden)= 0.23050E-03 rms(prec ) = 0.27879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 8.9543 3.9138 3.9138 2.4648 2.4648 1.7030 1.7030 1.7387 1.2192 1.2192 1.1160 1.1160 0.0216 0.8496 0.7279 0.7279 0.7619 0.6143 0.6143 0.6199 0.5523 0.4261 0.1653 0.1683 0.1704 0.1901 0.3901 0.3768 0.3527 0.3349 0.2261 0.3139 0.2988 0.2988 0.2783 0.2713 0.2591 0.2445 0.2480 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94258088 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399533.15911103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90743630 PAW double counting = 61816.72437640 -60196.04184587 entropy T*S EENTRO = 0.00188481 eigenvalues EBANDS = -2570.90458685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73519713 eV energy without entropy = -417.73708194 energy(sigma->0) = -417.73582540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3454 total energy-change (2. order) : 0.9599331E-05 (-0.5893391E-07) number of electron 674.0000015 magnetization -0.0001717 augmentation part 200.1728972 magnetization 0.0009240 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.030430 electrons x Angstroem Tr[quadrupol] -14398.284347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 0.642302 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29445763 Ewald energy TEWEN = 349653.84343491 -Hartree energ DENC = -399533.33543036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90783527 PAW double counting = 61816.72289099 -60196.04022006 entropy T*S EENTRO = 0.00188256 eigenvalues EBANDS = -2570.08067177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73518753 eV energy without entropy = -417.73707009 energy(sigma->0) = -417.73581505 -------------------------------------------------------------------------------------------------------- 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 -73.9036 2 -73.9027 3 -73.9052 4 -73.8990 5 -73.8960 6 -73.8813 7 -73.8993 8 -73.8958 9 -73.8834 10 -73.8966 11 -73.8993 12 -73.8988 13 -73.8826 14 -73.8962 15 -73.8964 16 -73.8775 17 -74.4206 18 -74.4134 19 -74.4240 20 -74.4110 21 -74.4189 22 -74.4115 23 -74.4150 24 -74.3874 25 -74.4184 26 -74.4222 27 -74.4105 28 -74.3923 29 -74.4328 30 -74.4272 31 -74.3878 32 -74.4282 33 -74.4066 34 -74.3993 35 -74.4188 36 -74.4068 37 -74.4028 38 -74.4089 39 -74.4090 40 -74.4024 41 -74.4028 42 -74.4125 43 -74.4088 44 -74.4076 45 -74.4050 46 -74.4119 47 -74.4066 48 -74.3991 49 -73.9454 50 -73.8751 51 -74.2144 52 -73.8830 53 -73.8760 54 -73.8992 55 -73.8728 56 -73.9145 57 -73.8780 58 -73.8790 59 -73.8950 60 -73.9081 61 -73.9086 62 -73.8909 63 -73.9156 64 -73.9078 65 -41.2796 66 -41.0368 67 -39.8787 68 -40.6837 69 -77.7970 70 -77.1685 71 -76.1088 72 -76.2417 73 -94.5185 E-fermi : -0.2337 XC(G=0): -5.1545 alpha+bet : -5.3828 Fermi energy: -0.2336565311 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0162 1.00000 2 -22.3514 1.00000 3 -21.5103 1.00000 4 -20.5169 1.00000 5 -10.3963 1.00000 6 -10.0568 1.00000 7 -9.8558 1.00000 8 -9.5871 1.00000 9 -8.4894 1.00000 10 -8.0257 1.00000 11 -8.0206 1.00000 12 -8.0181 1.00000 13 -8.0169 1.00000 14 -8.0108 1.00000 15 -8.0103 1.00000 16 -7.4396 1.00000 17 -7.3426 1.00000 18 -7.3170 1.00000 19 -7.1038 1.00000 20 -7.0858 1.00000 21 -7.0818 1.00000 22 -6.9987 1.00000 23 -6.9444 1.00000 24 -6.9402 1.00000 25 -6.9392 1.00000 26 -6.9198 1.00000 27 -6.9186 1.00000 28 -6.9173 1.00000 29 -6.9146 1.00000 30 -6.9144 1.00000 31 -6.7516 1.00000 32 -6.4826 1.00000 33 -6.4783 1.00000 34 -6.4730 1.00000 35 -6.2870 1.00000 36 -6.2557 1.00000 37 -6.1845 1.00000 38 -6.1775 1.00000 39 -6.1758 1.00000 40 -6.1758 1.00000 41 -6.1736 1.00000 42 -6.1719 1.00000 43 -6.1710 1.00000 44 -6.1703 1.00000 45 -6.1680 1.00000 46 -6.1655 1.00000 47 -6.1639 1.00000 48 -6.1626 1.00000 49 -6.1604 1.00000 50 -6.1585 1.00000 51 -6.1552 1.00000 52 -6.0723 1.00000 53 -6.0678 1.00000 54 -6.0666 1.00000 55 -6.0321 1.00000 56 -6.0207 1.00000 57 -6.0117 1.00000 58 -6.0080 1.00000 59 -6.0063 1.00000 60 -6.0033 1.00000 61 -5.8790 1.00000 62 -5.8160 1.00000 63 -5.8123 1.00000 64 -5.8101 1.00000 65 -5.8059 1.00000 66 -5.7989 1.00000 67 -5.7320 1.00000 68 -5.6941 1.00000 69 -5.6892 1.00000 70 -5.6878 1.00000 71 -5.6844 1.00000 72 -5.6837 1.00000 73 -5.6459 1.00000 74 -5.3449 1.00000 75 -5.3374 1.00000 76 -5.3339 1.00000 77 -5.3322 1.00000 78 -5.3309 1.00000 79 -5.3287 1.00000 80 -5.2607 1.00000 81 -5.2379 1.00000 82 -5.2330 1.00000 83 -5.1870 1.00000 84 -5.1771 1.00000 85 -5.1744 1.00000 86 -5.1733 1.00000 87 -5.1719 1.00000 88 -5.1532 1.00000 89 -5.1388 1.00000 90 -5.1366 1.00000 91 -5.1347 1.00000 92 -5.1313 1.00000 93 -5.1266 1.00000 94 -5.1235 1.00000 95 -4.8717 1.00000 96 -4.7358 1.00000 97 -4.7236 1.00000 98 -4.7203 1.00000 99 -4.7148 1.00000 100 -4.7112 1.00000 101 -4.6952 1.00000 102 -4.6750 1.00000 103 -4.6747 1.00000 104 -4.6717 1.00000 105 -4.6685 1.00000 106 -4.6650 1.00000 107 -4.6633 1.00000 108 -4.6611 1.00000 109 -4.6572 1.00000 110 -4.6567 1.00000 111 -4.6534 1.00000 112 -4.6459 1.00000 113 -4.6079 1.00000 114 -4.5340 1.00000 115 -4.5304 1.00000 116 -4.5269 1.00000 117 -4.5241 1.00000 118 -4.5222 1.00000 119 -4.4635 1.00000 120 -4.2853 1.00000 121 -4.2491 1.00000 122 -4.2432 1.00000 123 -4.2406 1.00000 124 -4.2339 1.00000 125 -4.2310 1.00000 126 -4.2276 1.00000 127 -4.2251 1.00000 128 -4.2217 1.00000 129 -4.1703 1.00000 130 -4.1454 1.00000 131 -4.1402 1.00000 132 -4.1256 1.00000 133 -4.0907 1.00000 134 -4.0838 1.00000 135 -4.0768 1.00000 136 -4.0750 1.00000 137 -4.0712 1.00000 138 -4.0695 1.00000 139 -4.0389 1.00000 140 -3.9352 1.00000 141 -3.9281 1.00000 142 -3.9232 1.00000 143 -3.9216 1.00000 144 -3.9192 1.00000 145 -3.9148 1.00000 146 -3.9098 1.00000 147 -3.9083 1.00000 148 -3.8937 1.00000 149 -3.8042 1.00000 150 -3.8024 1.00000 151 -3.6986 1.00000 152 -3.6943 1.00000 153 -3.6918 1.00000 154 -3.6893 1.00000 155 -3.6846 1.00000 156 -3.6694 1.00000 157 -3.6197 1.00000 158 -3.6125 1.00000 159 -3.6089 1.00000 160 -3.4643 1.00000 161 -3.4456 1.00000 162 -3.4444 1.00000 163 -3.4421 1.00000 164 -3.4407 1.00000 165 -3.4324 1.00000 166 -3.3816 1.00000 167 -3.3675 1.00000 168 -3.3459 1.00000 169 -3.3425 1.00000 170 -3.3399 1.00000 171 -3.3325 1.00000 172 -3.3249 1.00000 173 -3.3217 1.00000 174 -3.3209 1.00000 175 -3.2756 1.00000 176 -3.2739 1.00000 177 -3.2598 1.00000 178 -3.2564 1.00000 179 -3.2553 1.00000 180 -3.2509 1.00000 181 -3.2478 1.00000 182 -3.2465 1.00000 183 -3.2457 1.00000 184 -3.2444 1.00000 185 -3.2433 1.00000 186 -3.2419 1.00000 187 -3.2388 1.00000 188 -3.2385 1.00000 189 -3.2342 1.00000 190 -3.2311 1.00000 191 -3.2296 1.00000 192 -3.2278 1.00000 193 -3.2243 1.00000 194 -3.2060 1.00000 195 -3.1134 1.00000 196 -3.1107 1.00000 197 -3.1032 1.00000 198 -3.1018 1.00000 199 -3.0985 1.00000 200 -3.0953 1.00000 201 -3.0522 1.00000 202 -3.0512 1.00000 203 -3.0412 1.00000 204 -3.0339 1.00000 205 -3.0284 1.00000 206 -3.0053 1.00000 207 -2.9914 1.00000 208 -2.9552 1.00000 209 -2.9534 1.00000 210 -2.9460 1.00000 211 -2.9252 1.00000 212 -2.9237 1.00000 213 -2.9200 1.00000 214 -2.9066 1.00000 215 -2.8889 1.00000 216 -2.8505 1.00000 217 -2.8395 1.00000 218 -2.5496 1.00000 219 -2.5449 1.00000 220 -2.5400 1.00000 221 -2.5398 1.00000 222 -2.5358 1.00000 223 -2.5290 1.00000 224 -2.4655 1.00000 225 -2.4645 1.00000 226 -2.4611 1.00000 227 -2.4604 1.00000 228 -2.4598 1.00000 229 -2.4568 1.00000 230 -2.4197 1.00000 231 -2.4163 1.00000 232 -2.4113 1.00000 233 -2.3638 1.00000 234 -2.3538 1.00000 235 -2.3286 1.00000 236 -2.2760 1.00000 237 -2.2710 1.00000 238 -2.2638 1.00000 239 -2.2626 1.00000 240 -2.2607 1.00000 241 -2.2474 1.00000 242 -2.2335 1.00000 243 -2.1766 1.00000 244 -2.1724 1.00000 245 -2.1691 1.00000 246 -2.1661 1.00000 247 -2.1156 1.00000 248 -2.0666 1.00000 249 -1.8979 1.00000 250 -1.8920 1.00000 251 -1.8887 1.00000 252 -1.8682 1.00000 253 -1.8672 1.00000 254 -1.8655 1.00000 255 -1.8341 1.00000 256 -1.8184 1.00000 257 -1.8135 1.00000 258 -1.8006 1.00000 259 -1.7882 1.00000 260 -1.7847 1.00000 261 -1.7830 1.00000 262 -1.7808 1.00000 263 -1.7602 1.00000 264 -1.7562 1.00000 265 -1.7542 1.00000 266 -1.7526 1.00000 267 -1.7492 1.00000 268 -1.7462 1.00000 269 -1.5973 1.00000 270 -1.5916 1.00000 271 -1.5902 1.00000 272 -1.5763 1.00000 273 -1.5619 1.00000 274 -1.5601 1.00000 275 -1.5285 1.00000 276 -1.5226 1.00000 277 -1.5143 1.00000 278 -1.5107 1.00000 279 -1.5051 1.00000 280 -1.4833 1.00000 281 -1.4642 1.00000 282 -1.4612 1.00000 283 -1.4551 1.00000 284 -1.4518 1.00000 285 -1.4465 1.00000 286 -1.4359 1.00000 287 -1.4278 1.00000 288 -1.3099 1.00000 289 -1.3091 1.00000 290 -1.2955 1.00000 291 -1.2932 1.00000 292 -1.2892 1.00000 293 -1.2882 1.00000 294 -1.2768 1.00000 295 -1.1994 1.00000 296 -1.1956 1.00000 297 -1.1838 1.00000 298 -1.0030 1.00000 299 -0.9972 1.00000 300 -0.9732 1.00000 301 -0.8056 1.00000 302 -0.7976 1.00000 303 -0.7768 1.00000 304 -0.7722 1.00000 305 -0.7698 1.00000 306 -0.7668 1.00000 307 -0.7181 1.00000 308 -0.7151 1.00000 309 -0.6887 1.00000 310 -0.5791 1.00000 311 -0.5735 1.00000 312 -0.5695 1.00000 313 -0.5630 1.00000 314 -0.5614 1.00000 315 -0.4957 1.00000 316 -0.4636 1.00000 317 -0.4529 1.00000 318 -0.3957 1.00002 319 -0.3726 1.00031 320 -0.3707 1.00037 321 -0.3633 1.00075 322 -0.2657 0.93726 323 -0.2549 0.82634 324 -0.2121 0.16968 325 -0.2085 0.12853 326 -0.1947 0.01551 327 -0.1936 0.00951 328 -0.1925 0.00429 329 -0.1908 -0.00338 330 -0.1897 -0.00744 331 -0.1864 -0.01833 332 -0.1839 -0.02465 333 -0.1832 -0.02605 334 -0.1810 -0.02981 335 -0.1613 -0.02996 336 -0.1458 -0.01616 337 -0.1431 -0.01404 338 -0.1404 -0.01203 339 0.0094 -0.00000 340 0.0178 -0.00000 341 0.0259 -0.00000 342 0.0325 -0.00000 343 0.0366 -0.00000 344 0.0401 -0.00000 345 0.0429 -0.00000 346 0.0436 -0.00000 347 0.0590 -0.00000 348 0.0604 -0.00000 349 0.0650 -0.00000 350 0.0680 -0.00000 351 0.0706 -0.00000 352 0.0734 -0.00000 353 0.2055 -0.00000 354 0.3330 -0.00000 355 0.3367 -0.00000 356 0.3471 -0.00000 357 0.3681 -0.00000 358 0.3685 -0.00000 359 0.3727 -0.00000 360 0.4661 -0.00000 361 0.7045 -0.00000 362 0.7087 -0.00000 363 0.7590 -0.00000 364 1.5496 0.00000 365 1.8199 0.00000 366 1.8225 0.00000 367 1.8242 0.00000 368 1.8263 0.00000 369 1.8278 0.00000 370 1.8280 0.00000 371 2.0979 0.00000 372 2.1018 0.00000 373 2.1356 0.00000 374 2.1394 0.00000 375 2.1519 0.00000 376 2.1590 0.00000 377 2.1660 0.00000 378 2.1758 0.00000 379 2.3089 0.00000 380 2.3467 0.00000 381 2.3508 0.00000 382 2.3609 0.00000 383 2.3669 0.00000 384 2.3734 0.00000 385 2.4081 0.00000 386 2.4960 0.00000 387 2.5033 0.00000 388 2.5353 0.00000 389 2.8338 0.00000 390 2.8402 0.00000 391 2.8470 0.00000 392 3.4442 0.00000 393 3.4668 0.00000 394 3.4707 0.00000 395 3.4789 0.00000 396 3.4949 0.00000 397 3.5772 0.00000 398 4.1452 0.00000 399 4.2558 0.00000 400 4.3410 0.00000 401 4.4398 0.00000 402 4.4642 0.00000 403 4.5299 0.00000 404 4.7065 0.00000 405 5.0253 0.00000 406 5.2400 0.00000 407 5.2862 0.00000 408 5.3047 0.00000 409 5.3101 0.00000 410 5.3459 0.00000 411 5.3541 0.00000 412 5.3882 0.00000 413 5.4783 0.00000 414 5.5189 0.00000 415 5.6811 0.00000 416 5.7577 0.00000 417 5.8324 0.00000 418 5.8523 0.00000 419 5.8652 0.00000 420 5.9027 0.00000 421 5.9570 0.00000 422 6.0206 0.00000 423 6.1099 0.00000 424 6.2500 0.00000 425 6.3075 0.00000 426 6.3642 0.00000 427 6.3819 0.00000 428 6.4175 0.00000 429 6.4310 0.00000 430 6.5339 0.00000 431 6.6648 0.00000 432 6.8142 0.00000 433 6.8209 0.00000 434 6.8614 0.00000 435 6.8837 0.00000 436 7.0041 0.00000 437 7.0301 0.00000 438 7.0584 0.00000 439 7.1021 0.00000 440 7.1378 0.00000 441 7.1517 0.00000 442 7.2146 0.00000 443 7.2560 0.00000 444 7.2900 0.00000 445 7.3396 0.00000 446 7.4260 0.00000 447 7.4752 0.00000 448 10.5309 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3512 1.00000 3 -21.5101 1.00000 4 -20.5168 1.00000 5 -10.3962 1.00000 6 -10.0565 1.00000 7 -9.6143 1.00000 8 -9.5851 1.00000 9 -8.9328 1.00000 10 -8.3262 1.00000 11 -8.3209 1.00000 12 -8.2495 1.00000 13 -7.6228 1.00000 14 -7.4472 1.00000 15 -7.4316 1.00000 16 -7.3869 1.00000 17 -7.3017 1.00000 18 -7.1217 1.00000 19 -7.1068 1.00000 20 -7.0971 1.00000 21 -7.0873 1.00000 22 -7.0748 1.00000 23 -6.9315 1.00000 24 -6.9152 1.00000 25 -6.8610 1.00000 26 -6.8217 1.00000 27 -6.7571 1.00000 28 -6.7529 1.00000 29 -6.7100 1.00000 30 -6.6927 1.00000 31 -6.6863 1.00000 32 -6.5820 1.00000 33 -6.5737 1.00000 34 -6.5431 1.00000 35 -6.4765 1.00000 36 -6.4723 1.00000 37 -6.4541 1.00000 38 -6.3688 1.00000 39 -6.3556 1.00000 40 -6.3523 1.00000 41 -6.3314 1.00000 42 -6.3265 1.00000 43 -6.2865 1.00000 44 -6.2561 1.00000 45 -6.2196 1.00000 46 -6.2134 1.00000 47 -6.1988 1.00000 48 -6.1565 1.00000 49 -6.1111 1.00000 50 -6.1081 1.00000 51 -6.0536 1.00000 52 -6.0475 1.00000 53 -6.0225 1.00000 54 -6.0141 1.00000 55 -5.9922 1.00000 56 -5.9846 1.00000 57 -5.9787 1.00000 58 -5.9585 1.00000 59 -5.9531 1.00000 60 -5.9516 1.00000 61 -5.9433 1.00000 62 -5.9402 1.00000 63 -5.9381 1.00000 64 -5.9366 1.00000 65 -5.8585 1.00000 66 -5.8507 1.00000 67 -5.8069 1.00000 68 -5.7800 1.00000 69 -5.7617 1.00000 70 -5.7108 1.00000 71 -5.6830 1.00000 72 -5.6558 1.00000 73 -5.6030 1.00000 74 -5.5913 1.00000 75 -5.5895 1.00000 76 -5.5508 1.00000 77 -5.5285 1.00000 78 -5.5235 1.00000 79 -5.3974 1.00000 80 -5.3940 1.00000 81 -5.2869 1.00000 82 -5.2784 1.00000 83 -5.2252 1.00000 84 -5.2173 1.00000 85 -5.1886 1.00000 86 -5.1674 1.00000 87 -5.1542 1.00000 88 -5.0733 1.00000 89 -5.0674 1.00000 90 -5.0522 1.00000 91 -5.0460 1.00000 92 -5.0201 1.00000 93 -4.9979 1.00000 94 -4.9861 1.00000 95 -4.9746 1.00000 96 -4.9378 1.00000 97 -4.8906 1.00000 98 -4.8762 1.00000 99 -4.8522 1.00000 100 -4.8170 1.00000 101 -4.7959 1.00000 102 -4.7768 1.00000 103 -4.7686 1.00000 104 -4.7460 1.00000 105 -4.7353 1.00000 106 -4.7104 1.00000 107 -4.6966 1.00000 108 -4.6681 1.00000 109 -4.6211 1.00000 110 -4.6117 1.00000 111 -4.5878 1.00000 112 -4.5670 1.00000 113 -4.5506 1.00000 114 -4.5418 1.00000 115 -4.5013 1.00000 116 -4.4916 1.00000 117 -4.4551 1.00000 118 -4.3639 1.00000 119 -4.3608 1.00000 120 -4.3508 1.00000 121 -4.3244 1.00000 122 -4.3178 1.00000 123 -4.2485 1.00000 124 -4.2431 1.00000 125 -4.2269 1.00000 126 -4.1594 1.00000 127 -4.1546 1.00000 128 -4.1505 1.00000 129 -4.1450 1.00000 130 -4.1210 1.00000 131 -4.1028 1.00000 132 -4.0525 1.00000 133 -4.0478 1.00000 134 -4.0472 1.00000 135 -4.0396 1.00000 136 -4.0285 1.00000 137 -3.9956 1.00000 138 -3.9815 1.00000 139 -3.9689 1.00000 140 -3.9529 1.00000 141 -3.9489 1.00000 142 -3.9231 1.00000 143 -3.9203 1.00000 144 -3.8891 1.00000 145 -3.8617 1.00000 146 -3.8395 1.00000 147 -3.7631 1.00000 148 -3.7544 1.00000 149 -3.7470 1.00000 150 -3.7429 1.00000 151 -3.7334 1.00000 152 -3.7311 1.00000 153 -3.7042 1.00000 154 -3.6681 1.00000 155 -3.6645 1.00000 156 -3.6383 1.00000 157 -3.6135 1.00000 158 -3.6079 1.00000 159 -3.5963 1.00000 160 -3.5888 1.00000 161 -3.5527 1.00000 162 -3.5449 1.00000 163 -3.5388 1.00000 164 -3.5313 1.00000 165 -3.5264 1.00000 166 -3.5163 1.00000 167 -3.4866 1.00000 168 -3.4782 1.00000 169 -3.4741 1.00000 170 -3.4266 1.00000 171 -3.4213 1.00000 172 -3.4062 1.00000 173 -3.3994 1.00000 174 -3.3930 1.00000 175 -3.3791 1.00000 176 -3.3673 1.00000 177 -3.3556 1.00000 178 -3.3514 1.00000 179 -3.3471 1.00000 180 -3.3345 1.00000 181 -3.3261 1.00000 182 -3.2786 1.00000 183 -3.2641 1.00000 184 -3.2463 1.00000 185 -3.2345 1.00000 186 -3.2234 1.00000 187 -3.2191 1.00000 188 -3.2021 1.00000 189 -3.1983 1.00000 190 -3.1862 1.00000 191 -3.1799 1.00000 192 -3.1769 1.00000 193 -3.1709 1.00000 194 -3.1526 1.00000 195 -3.1480 1.00000 196 -3.1363 1.00000 197 -3.1198 1.00000 198 -3.0928 1.00000 199 -3.0725 1.00000 200 -2.9972 1.00000 201 -2.9740 1.00000 202 -2.9571 1.00000 203 -2.8974 1.00000 204 -2.8897 1.00000 205 -2.8787 1.00000 206 -2.8685 1.00000 207 -2.8597 1.00000 208 -2.8541 1.00000 209 -2.8426 1.00000 210 -2.7706 1.00000 211 -2.7546 1.00000 212 -2.7498 1.00000 213 -2.7471 1.00000 214 -2.7408 1.00000 215 -2.6050 1.00000 216 -2.5985 1.00000 217 -2.5868 1.00000 218 -2.5822 1.00000 219 -2.5594 1.00000 220 -2.5495 1.00000 221 -2.4320 1.00000 222 -2.4208 1.00000 223 -2.4162 1.00000 224 -2.4121 1.00000 225 -2.4053 1.00000 226 -2.4022 1.00000 227 -2.3982 1.00000 228 -2.3921 1.00000 229 -2.3860 1.00000 230 -2.3839 1.00000 231 -2.3759 1.00000 232 -2.3420 1.00000 233 -2.3247 1.00000 234 -2.3149 1.00000 235 -2.3032 1.00000 236 -2.2968 1.00000 237 -2.2175 1.00000 238 -2.2126 1.00000 239 -2.2032 1.00000 240 -2.2017 1.00000 241 -2.1890 1.00000 242 -2.1575 1.00000 243 -2.1379 1.00000 244 -2.1110 1.00000 245 -2.0684 1.00000 246 -2.0302 1.00000 247 -2.0026 1.00000 248 -1.9967 1.00000 249 -1.9710 1.00000 250 -1.9525 1.00000 251 -1.9337 1.00000 252 -1.9323 1.00000 253 -1.8500 1.00000 254 -1.8397 1.00000 255 -1.8238 1.00000 256 -1.8105 1.00000 257 -1.7560 1.00000 258 -1.7472 1.00000 259 -1.6694 1.00000 260 -1.6388 1.00000 261 -1.6332 1.00000 262 -1.6247 1.00000 263 -1.6176 1.00000 264 -1.6044 1.00000 265 -1.5983 1.00000 266 -1.5614 1.00000 267 -1.5543 1.00000 268 -1.4675 1.00000 269 -1.4569 1.00000 270 -1.4354 1.00000 271 -1.4340 1.00000 272 -1.4274 1.00000 273 -1.4087 1.00000 274 -1.3797 1.00000 275 -1.3751 1.00000 276 -1.3514 1.00000 277 -1.3482 1.00000 278 -1.3409 1.00000 279 -1.3364 1.00000 280 -1.3322 1.00000 281 -1.3112 1.00000 282 -1.2946 1.00000 283 -1.2889 1.00000 284 -1.2672 1.00000 285 -1.2423 1.00000 286 -1.2358 1.00000 287 -1.2204 1.00000 288 -1.1887 1.00000 289 -1.1719 1.00000 290 -1.1411 1.00000 291 -1.1373 1.00000 292 -1.0926 1.00000 293 -1.0805 1.00000 294 -1.0785 1.00000 295 -1.0751 1.00000 296 -1.0582 1.00000 297 -1.0262 1.00000 298 -0.9219 1.00000 299 -0.9091 1.00000 300 -0.8858 1.00000 301 -0.8685 1.00000 302 -0.8568 1.00000 303 -0.8524 1.00000 304 -0.8321 1.00000 305 -0.8083 1.00000 306 -0.7898 1.00000 307 -0.7500 1.00000 308 -0.7387 1.00000 309 -0.7226 1.00000 310 -0.6815 1.00000 311 -0.6705 1.00000 312 -0.6684 1.00000 313 -0.6485 1.00000 314 -0.6188 1.00000 315 -0.6032 1.00000 316 -0.6008 1.00000 317 -0.5541 1.00000 318 -0.5486 1.00000 319 -0.5405 1.00000 320 -0.5320 1.00000 321 -0.4916 1.00000 322 -0.4845 1.00000 323 -0.4522 1.00000 324 -0.4412 1.00000 325 -0.4244 1.00000 326 -0.4198 1.00000 327 -0.4137 1.00000 328 -0.4085 1.00000 329 -0.4014 1.00001 330 -0.3736 1.00028 331 -0.3700 1.00040 332 -0.3582 1.00121 333 -0.3565 1.00140 334 -0.3423 1.00441 335 -0.3387 1.00570 336 -0.2912 1.03453 337 -0.2538 0.81188 338 -0.2302 0.44229 339 -0.2222 0.31177 340 -0.2086 0.12948 341 -0.1701 -0.03515 342 -0.1649 -0.03265 343 -0.1583 -0.02729 344 -0.1571 -0.02623 345 -0.1488 -0.01870 346 -0.1450 -0.01552 347 -0.1238 -0.00403 348 -0.1227 -0.00369 349 -0.0012 -0.00000 350 0.0315 -0.00000 351 0.0326 -0.00000 352 0.0717 -0.00000 353 0.0808 -0.00000 354 0.0977 -0.00000 355 0.1077 -0.00000 356 0.1117 -0.00000 357 0.3039 -0.00000 358 0.4180 -0.00000 359 0.4349 -0.00000 360 0.4365 -0.00000 361 0.5415 -0.00000 362 0.5882 -0.00000 363 0.6125 -0.00000 364 0.6203 -0.00000 365 0.7134 -0.00000 366 1.2464 0.00000 367 1.3651 0.00000 368 1.3730 0.00000 369 1.4272 0.00000 370 1.5413 0.00000 371 1.5751 0.00000 372 1.6584 0.00000 373 1.7040 0.00000 374 1.7404 0.00000 375 1.7430 0.00000 376 1.8449 0.00000 377 1.9622 0.00000 378 2.0642 0.00000 379 2.0764 0.00000 380 2.2455 0.00000 381 2.2575 0.00000 382 2.7195 0.00000 383 2.7434 0.00000 384 2.7613 0.00000 385 2.7903 0.00000 386 2.9376 0.00000 387 3.0679 0.00000 388 3.2852 0.00000 389 3.2870 0.00000 390 3.3220 0.00000 391 3.3459 0.00000 392 3.7498 0.00000 393 3.7874 0.00000 394 3.8678 0.00000 395 3.9395 0.00000 396 4.0135 0.00000 397 4.0636 0.00000 398 4.0907 0.00000 399 4.2125 0.00000 400 4.2318 0.00000 401 4.5978 0.00000 402 4.9041 0.00000 403 5.0154 0.00000 404 5.0222 0.00000 405 5.0695 0.00000 406 5.1925 0.00000 407 5.2369 0.00000 408 5.3190 0.00000 409 5.3585 0.00000 410 5.4057 0.00000 411 5.4349 0.00000 412 5.5006 0.00000 413 5.5977 0.00000 414 5.6774 0.00000 415 5.7227 0.00000 416 5.7447 0.00000 417 5.8692 0.00000 418 5.8798 0.00000 419 5.9139 0.00000 420 5.9446 0.00000 421 5.9556 0.00000 422 5.9594 0.00000 423 5.9730 0.00000 424 6.0179 0.00000 425 6.0424 0.00000 426 6.0916 0.00000 427 6.1679 0.00000 428 6.2299 0.00000 429 6.3338 0.00000 430 6.4285 0.00000 431 6.4841 0.00000 432 6.5073 0.00000 433 6.5820 0.00000 434 6.6753 0.00000 435 6.7016 0.00000 436 6.7286 0.00000 437 6.7605 0.00000 438 6.7680 0.00000 439 6.7867 0.00000 440 6.8373 0.00000 441 6.8588 0.00000 442 6.8958 0.00000 443 6.9218 0.00000 444 6.9449 0.00000 445 6.9926 0.00000 446 7.1511 0.00000 447 7.2343 0.00000 448 7.2594 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3513 1.00000 3 -21.5101 1.00000 4 -20.5169 1.00000 5 -10.3962 1.00000 6 -10.0565 1.00000 7 -9.6136 1.00000 8 -9.5857 1.00000 9 -8.9331 1.00000 10 -8.3261 1.00000 11 -8.3206 1.00000 12 -8.2495 1.00000 13 -7.6211 1.00000 14 -7.4488 1.00000 15 -7.4307 1.00000 16 -7.3895 1.00000 17 -7.3047 1.00000 18 -7.1223 1.00000 19 -7.1074 1.00000 20 -7.0979 1.00000 21 -7.0852 1.00000 22 -7.0735 1.00000 23 -6.9278 1.00000 24 -6.9147 1.00000 25 -6.8611 1.00000 26 -6.8217 1.00000 27 -6.7573 1.00000 28 -6.7527 1.00000 29 -6.7097 1.00000 30 -6.6922 1.00000 31 -6.6859 1.00000 32 -6.5825 1.00000 33 -6.5746 1.00000 34 -6.5451 1.00000 35 -6.4771 1.00000 36 -6.4717 1.00000 37 -6.4573 1.00000 38 -6.3692 1.00000 39 -6.3555 1.00000 40 -6.3523 1.00000 41 -6.3325 1.00000 42 -6.3256 1.00000 43 -6.2866 1.00000 44 -6.2562 1.00000 45 -6.2215 1.00000 46 -6.2130 1.00000 47 -6.1996 1.00000 48 -6.1558 1.00000 49 -6.1086 1.00000 50 -6.1050 1.00000 51 -6.0533 1.00000 52 -6.0458 1.00000 53 -6.0215 1.00000 54 -6.0140 1.00000 55 -5.9923 1.00000 56 -5.9846 1.00000 57 -5.9780 1.00000 58 -5.9606 1.00000 59 -5.9522 1.00000 60 -5.9503 1.00000 61 -5.9441 1.00000 62 -5.9391 1.00000 63 -5.9361 1.00000 64 -5.9324 1.00000 65 -5.8599 1.00000 66 -5.8491 1.00000 67 -5.8140 1.00000 68 -5.7804 1.00000 69 -5.7634 1.00000 70 -5.7112 1.00000 71 -5.6818 1.00000 72 -5.6551 1.00000 73 -5.6024 1.00000 74 -5.5905 1.00000 75 -5.5884 1.00000 76 -5.5484 1.00000 77 -5.5301 1.00000 78 -5.5248 1.00000 79 -5.3986 1.00000 80 -5.3942 1.00000 81 -5.2849 1.00000 82 -5.2802 1.00000 83 -5.2212 1.00000 84 -5.2169 1.00000 85 -5.1847 1.00000 86 -5.1675 1.00000 87 -5.1618 1.00000 88 -5.0748 1.00000 89 -5.0676 1.00000 90 -5.0535 1.00000 91 -5.0460 1.00000 92 -5.0092 1.00000 93 -4.9990 1.00000 94 -4.9770 1.00000 95 -4.9739 1.00000 96 -4.9600 1.00000 97 -4.8826 1.00000 98 -4.8750 1.00000 99 -4.8457 1.00000 100 -4.8181 1.00000 101 -4.8080 1.00000 102 -4.7788 1.00000 103 -4.7655 1.00000 104 -4.7431 1.00000 105 -4.7378 1.00000 106 -4.7191 1.00000 107 -4.6971 1.00000 108 -4.6523 1.00000 109 -4.6184 1.00000 110 -4.6136 1.00000 111 -4.5891 1.00000 112 -4.5795 1.00000 113 -4.5533 1.00000 114 -4.5392 1.00000 115 -4.5024 1.00000 116 -4.4929 1.00000 117 -4.4550 1.00000 118 -4.3651 1.00000 119 -4.3609 1.00000 120 -4.3525 1.00000 121 -4.3247 1.00000 122 -4.3128 1.00000 123 -4.2557 1.00000 124 -4.2437 1.00000 125 -4.2167 1.00000 126 -4.1601 1.00000 127 -4.1544 1.00000 128 -4.1490 1.00000 129 -4.1308 1.00000 130 -4.1198 1.00000 131 -4.1096 1.00000 132 -4.0531 1.00000 133 -4.0481 1.00000 134 -4.0464 1.00000 135 -4.0420 1.00000 136 -4.0260 1.00000 137 -3.9911 1.00000 138 -3.9822 1.00000 139 -3.9688 1.00000 140 -3.9583 1.00000 141 -3.9440 1.00000 142 -3.9255 1.00000 143 -3.9161 1.00000 144 -3.8796 1.00000 145 -3.8597 1.00000 146 -3.8499 1.00000 147 -3.7612 1.00000 148 -3.7551 1.00000 149 -3.7453 1.00000 150 -3.7422 1.00000 151 -3.7339 1.00000 152 -3.7317 1.00000 153 -3.7023 1.00000 154 -3.6655 1.00000 155 -3.6645 1.00000 156 -3.6394 1.00000 157 -3.6148 1.00000 158 -3.6097 1.00000 159 -3.5973 1.00000 160 -3.5888 1.00000 161 -3.5565 1.00000 162 -3.5468 1.00000 163 -3.5402 1.00000 164 -3.5330 1.00000 165 -3.5264 1.00000 166 -3.5171 1.00000 167 -3.4926 1.00000 168 -3.4868 1.00000 169 -3.4750 1.00000 170 -3.4271 1.00000 171 -3.4221 1.00000 172 -3.4092 1.00000 173 -3.4016 1.00000 174 -3.3890 1.00000 175 -3.3813 1.00000 176 -3.3660 1.00000 177 -3.3606 1.00000 178 -3.3515 1.00000 179 -3.3487 1.00000 180 -3.3359 1.00000 181 -3.3273 1.00000 182 -3.2771 1.00000 183 -3.2655 1.00000 184 -3.2467 1.00000 185 -3.2316 1.00000 186 -3.2269 1.00000 187 -3.2197 1.00000 188 -3.2028 1.00000 189 -3.1982 1.00000 190 -3.1816 1.00000 191 -3.1768 1.00000 192 -3.1725 1.00000 193 -3.1653 1.00000 194 -3.1526 1.00000 195 -3.1488 1.00000 196 -3.1353 1.00000 197 -3.1244 1.00000 198 -3.0912 1.00000 199 -3.0721 1.00000 200 -2.9908 1.00000 201 -2.9729 1.00000 202 -2.9664 1.00000 203 -2.8987 1.00000 204 -2.8885 1.00000 205 -2.8833 1.00000 206 -2.8678 1.00000 207 -2.8605 1.00000 208 -2.8548 1.00000 209 -2.8320 1.00000 210 -2.7707 1.00000 211 -2.7529 1.00000 212 -2.7482 1.00000 213 -2.7455 1.00000 214 -2.7393 1.00000 215 -2.6075 1.00000 216 -2.5982 1.00000 217 -2.5861 1.00000 218 -2.5841 1.00000 219 -2.5678 1.00000 220 -2.5476 1.00000 221 -2.4299 1.00000 222 -2.4245 1.00000 223 -2.4194 1.00000 224 -2.4116 1.00000 225 -2.4053 1.00000 226 -2.4019 1.00000 227 -2.3979 1.00000 228 -2.3954 1.00000 229 -2.3927 1.00000 230 -2.3823 1.00000 231 -2.3689 1.00000 232 -2.3436 1.00000 233 -2.3258 1.00000 234 -2.3120 1.00000 235 -2.3026 1.00000 236 -2.2952 1.00000 237 -2.2144 1.00000 238 -2.2081 1.00000 239 -2.2065 1.00000 240 -2.2023 1.00000 241 -2.1938 1.00000 242 -2.1525 1.00000 243 -2.1329 1.00000 244 -2.1097 1.00000 245 -2.0659 1.00000 246 -2.0321 1.00000 247 -2.0046 1.00000 248 -1.9971 1.00000 249 -1.9672 1.00000 250 -1.9526 1.00000 251 -1.9368 1.00000 252 -1.9285 1.00000 253 -1.8477 1.00000 254 -1.8422 1.00000 255 -1.8268 1.00000 256 -1.8107 1.00000 257 -1.7531 1.00000 258 -1.7474 1.00000 259 -1.6659 1.00000 260 -1.6457 1.00000 261 -1.6342 1.00000 262 -1.6219 1.00000 263 -1.6160 1.00000 264 -1.6028 1.00000 265 -1.5987 1.00000 266 -1.5613 1.00000 267 -1.5548 1.00000 268 -1.4685 1.00000 269 -1.4550 1.00000 270 -1.4368 1.00000 271 -1.4329 1.00000 272 -1.4286 1.00000 273 -1.4111 1.00000 274 -1.3791 1.00000 275 -1.3729 1.00000 276 -1.3551 1.00000 277 -1.3489 1.00000 278 -1.3409 1.00000 279 -1.3344 1.00000 280 -1.3313 1.00000 281 -1.3119 1.00000 282 -1.2952 1.00000 283 -1.2924 1.00000 284 -1.2652 1.00000 285 -1.2428 1.00000 286 -1.2348 1.00000 287 -1.2227 1.00000 288 -1.1911 1.00000 289 -1.1667 1.00000 290 -1.1408 1.00000 291 -1.1376 1.00000 292 -1.0919 1.00000 293 -1.0802 1.00000 294 -1.0770 1.00000 295 -1.0747 1.00000 296 -1.0584 1.00000 297 -1.0282 1.00000 298 -0.9220 1.00000 299 -0.9090 1.00000 300 -0.8820 1.00000 301 -0.8693 1.00000 302 -0.8550 1.00000 303 -0.8533 1.00000 304 -0.8339 1.00000 305 -0.8095 1.00000 306 -0.7890 1.00000 307 -0.7537 1.00000 308 -0.7399 1.00000 309 -0.7220 1.00000 310 -0.6823 1.00000 311 -0.6695 1.00000 312 -0.6686 1.00000 313 -0.6478 1.00000 314 -0.6193 1.00000 315 -0.6046 1.00000 316 -0.5988 1.00000 317 -0.5527 1.00000 318 -0.5487 1.00000 319 -0.5408 1.00000 320 -0.5348 1.00000 321 -0.4924 1.00000 322 -0.4837 1.00000 323 -0.4513 1.00000 324 -0.4448 1.00000 325 -0.4246 1.00000 326 -0.4201 1.00000 327 -0.4139 1.00000 328 -0.4085 1.00000 329 -0.4020 1.00001 330 -0.3717 1.00033 331 -0.3688 1.00045 332 -0.3588 1.00114 333 -0.3570 1.00134 334 -0.3410 1.00484 335 -0.3356 1.00705 336 -0.2900 1.03378 337 -0.2510 0.77476 338 -0.2279 0.40306 339 -0.2205 0.28594 340 -0.2069 0.11146 341 -0.1691 -0.03485 342 -0.1640 -0.03203 343 -0.1571 -0.02628 344 -0.1548 -0.02414 345 -0.1498 -0.01953 346 -0.1440 -0.01468 347 -0.1246 -0.00427 348 -0.1218 -0.00346 349 -0.0002 -0.00000 350 0.0316 -0.00000 351 0.0324 -0.00000 352 0.0688 -0.00000 353 0.0786 -0.00000 354 0.0957 -0.00000 355 0.1073 -0.00000 356 0.1103 -0.00000 357 0.3070 -0.00000 358 0.4189 -0.00000 359 0.4345 -0.00000 360 0.4367 -0.00000 361 0.5397 -0.00000 362 0.5887 -0.00000 363 0.6118 -0.00000 364 0.6227 -0.00000 365 0.7144 -0.00000 366 1.2435 0.00000 367 1.3657 0.00000 368 1.3734 0.00000 369 1.4321 0.00000 370 1.5354 0.00000 371 1.5767 0.00000 372 1.6530 0.00000 373 1.7061 0.00000 374 1.7404 0.00000 375 1.7428 0.00000 376 1.8415 0.00000 377 1.9660 0.00000 378 2.0651 0.00000 379 2.0726 0.00000 380 2.2475 0.00000 381 2.2534 0.00000 382 2.7217 0.00000 383 2.7454 0.00000 384 2.7526 0.00000 385 2.7959 0.00000 386 2.9441 0.00000 387 3.0470 0.00000 388 3.2857 0.00000 389 3.2874 0.00000 390 3.3209 0.00000 391 3.3490 0.00000 392 3.7433 0.00000 393 3.7881 0.00000 394 3.8993 0.00000 395 3.9356 0.00000 396 3.9964 0.00000 397 4.0624 0.00000 398 4.1053 0.00000 399 4.2151 0.00000 400 4.2278 0.00000 401 4.5723 0.00000 402 4.9394 0.00000 403 5.0127 0.00000 404 5.0181 0.00000 405 5.0365 0.00000 406 5.1963 0.00000 407 5.2253 0.00000 408 5.3355 0.00000 409 5.3921 0.00000 410 5.4200 0.00000 411 5.4364 0.00000 412 5.4987 0.00000 413 5.6012 0.00000 414 5.6982 0.00000 415 5.7153 0.00000 416 5.7763 0.00000 417 5.8326 0.00000 418 5.8924 0.00000 419 5.9391 0.00000 420 5.9492 0.00000 421 5.9536 0.00000 422 5.9666 0.00000 423 5.9811 0.00000 424 5.9941 0.00000 425 6.0210 0.00000 426 6.0688 0.00000 427 6.1144 0.00000 428 6.2042 0.00000 429 6.3143 0.00000 430 6.4458 0.00000 431 6.4691 0.00000 432 6.5150 0.00000 433 6.5681 0.00000 434 6.6597 0.00000 435 6.6959 0.00000 436 6.7310 0.00000 437 6.7516 0.00000 438 6.7771 0.00000 439 6.8010 0.00000 440 6.8341 0.00000 441 6.8521 0.00000 442 6.9099 0.00000 443 6.9336 0.00000 444 6.9617 0.00000 445 7.0647 0.00000 446 7.1480 0.00000 447 7.1896 0.00000 448 7.2485 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3513 1.00000 3 -21.5101 1.00000 4 -20.5169 1.00000 5 -10.3962 1.00000 6 -10.0566 1.00000 7 -9.6140 1.00000 8 -9.5855 1.00000 9 -8.9336 1.00000 10 -8.3237 1.00000 11 -8.3210 1.00000 12 -8.2500 1.00000 13 -7.6254 1.00000 14 -7.4423 1.00000 15 -7.4323 1.00000 16 -7.3859 1.00000 17 -7.3029 1.00000 18 -7.1216 1.00000 19 -7.1102 1.00000 20 -7.0968 1.00000 21 -7.0938 1.00000 22 -7.0726 1.00000 23 -6.9363 1.00000 24 -6.9117 1.00000 25 -6.8612 1.00000 26 -6.8200 1.00000 27 -6.7560 1.00000 28 -6.7548 1.00000 29 -6.7102 1.00000 30 -6.6906 1.00000 31 -6.6823 1.00000 32 -6.5828 1.00000 33 -6.5772 1.00000 34 -6.5429 1.00000 35 -6.4744 1.00000 36 -6.4730 1.00000 37 -6.4557 1.00000 38 -6.3634 1.00000 39 -6.3592 1.00000 40 -6.3538 1.00000 41 -6.3335 1.00000 42 -6.3298 1.00000 43 -6.2865 1.00000 44 -6.2555 1.00000 45 -6.2189 1.00000 46 -6.2161 1.00000 47 -6.1984 1.00000 48 -6.1544 1.00000 49 -6.1113 1.00000 50 -6.1059 1.00000 51 -6.0444 1.00000 52 -6.0430 1.00000 53 -6.0223 1.00000 54 -6.0116 1.00000 55 -5.9918 1.00000 56 -5.9851 1.00000 57 -5.9721 1.00000 58 -5.9615 1.00000 59 -5.9575 1.00000 60 -5.9504 1.00000 61 -5.9443 1.00000 62 -5.9389 1.00000 63 -5.9371 1.00000 64 -5.9349 1.00000 65 -5.8586 1.00000 66 -5.8512 1.00000 67 -5.8071 1.00000 68 -5.7793 1.00000 69 -5.7649 1.00000 70 -5.7141 1.00000 71 -5.6832 1.00000 72 -5.6525 1.00000 73 -5.6021 1.00000 74 -5.5907 1.00000 75 -5.5880 1.00000 76 -5.5471 1.00000 77 -5.5319 1.00000 78 -5.5256 1.00000 79 -5.3944 1.00000 80 -5.3929 1.00000 81 -5.2843 1.00000 82 -5.2781 1.00000 83 -5.2394 1.00000 84 -5.2206 1.00000 85 -5.1845 1.00000 86 -5.1680 1.00000 87 -5.1544 1.00000 88 -5.0789 1.00000 89 -5.0668 1.00000 90 -5.0552 1.00000 91 -5.0498 1.00000 92 -5.0142 1.00000 93 -5.0017 1.00000 94 -4.9814 1.00000 95 -4.9720 1.00000 96 -4.9377 1.00000 97 -4.9019 1.00000 98 -4.8787 1.00000 99 -4.8468 1.00000 100 -4.8187 1.00000 101 -4.7793 1.00000 102 -4.7751 1.00000 103 -4.7640 1.00000 104 -4.7406 1.00000 105 -4.7368 1.00000 106 -4.7106 1.00000 107 -4.6980 1.00000 108 -4.6690 1.00000 109 -4.6202 1.00000 110 -4.6108 1.00000 111 -4.5904 1.00000 112 -4.5888 1.00000 113 -4.5531 1.00000 114 -4.5385 1.00000 115 -4.5031 1.00000 116 -4.4895 1.00000 117 -4.4500 1.00000 118 -4.3711 1.00000 119 -4.3631 1.00000 120 -4.3583 1.00000 121 -4.3214 1.00000 122 -4.3106 1.00000 123 -4.2643 1.00000 124 -4.2389 1.00000 125 -4.2026 1.00000 126 -4.1617 1.00000 127 -4.1502 1.00000 128 -4.1455 1.00000 129 -4.1335 1.00000 130 -4.1217 1.00000 131 -4.1060 1.00000 132 -4.0489 1.00000 133 -4.0474 1.00000 134 -4.0401 1.00000 135 -4.0372 1.00000 136 -4.0312 1.00000 137 -3.9814 1.00000 138 -3.9799 1.00000 139 -3.9729 1.00000 140 -3.9620 1.00000 141 -3.9494 1.00000 142 -3.9297 1.00000 143 -3.9246 1.00000 144 -3.8897 1.00000 145 -3.8660 1.00000 146 -3.8473 1.00000 147 -3.7611 1.00000 148 -3.7519 1.00000 149 -3.7447 1.00000 150 -3.7416 1.00000 151 -3.7329 1.00000 152 -3.7289 1.00000 153 -3.7025 1.00000 154 -3.6640 1.00000 155 -3.6565 1.00000 156 -3.6393 1.00000 157 -3.6194 1.00000 158 -3.6159 1.00000 159 -3.5955 1.00000 160 -3.5868 1.00000 161 -3.5622 1.00000 162 -3.5492 1.00000 163 -3.5445 1.00000 164 -3.5352 1.00000 165 -3.5281 1.00000 166 -3.5213 1.00000 167 -3.5020 1.00000 168 -3.4914 1.00000 169 -3.4755 1.00000 170 -3.4316 1.00000 171 -3.4265 1.00000 172 -3.4133 1.00000 173 -3.4033 1.00000 174 -3.3893 1.00000 175 -3.3795 1.00000 176 -3.3697 1.00000 177 -3.3645 1.00000 178 -3.3537 1.00000 179 -3.3495 1.00000 180 -3.3367 1.00000 181 -3.3252 1.00000 182 -3.2751 1.00000 183 -3.2661 1.00000 184 -3.2491 1.00000 185 -3.2272 1.00000 186 -3.2196 1.00000 187 -3.2187 1.00000 188 -3.2033 1.00000 189 -3.1880 1.00000 190 -3.1821 1.00000 191 -3.1771 1.00000 192 -3.1657 1.00000 193 -3.1564 1.00000 194 -3.1486 1.00000 195 -3.1411 1.00000 196 -3.1356 1.00000 197 -3.1243 1.00000 198 -3.0986 1.00000 199 -3.0715 1.00000 200 -2.9803 1.00000 201 -2.9772 1.00000 202 -2.9629 1.00000 203 -2.8970 1.00000 204 -2.8916 1.00000 205 -2.8850 1.00000 206 -2.8635 1.00000 207 -2.8610 1.00000 208 -2.8521 1.00000 209 -2.8405 1.00000 210 -2.7721 1.00000 211 -2.7577 1.00000 212 -2.7512 1.00000 213 -2.7486 1.00000 214 -2.7392 1.00000 215 -2.6077 1.00000 216 -2.6024 1.00000 217 -2.5853 1.00000 218 -2.5806 1.00000 219 -2.5750 1.00000 220 -2.5359 1.00000 221 -2.4365 1.00000 222 -2.4252 1.00000 223 -2.4145 1.00000 224 -2.4089 1.00000 225 -2.4029 1.00000 226 -2.4002 1.00000 227 -2.3988 1.00000 228 -2.3960 1.00000 229 -2.3900 1.00000 230 -2.3837 1.00000 231 -2.3659 1.00000 232 -2.3449 1.00000 233 -2.3221 1.00000 234 -2.3097 1.00000 235 -2.3020 1.00000 236 -2.2928 1.00000 237 -2.2190 1.00000 238 -2.2104 1.00000 239 -2.2068 1.00000 240 -2.2010 1.00000 241 -2.1883 1.00000 242 -2.1491 1.00000 243 -2.1337 1.00000 244 -2.1176 1.00000 245 -2.0607 1.00000 246 -2.0335 1.00000 247 -2.0038 1.00000 248 -1.9983 1.00000 249 -1.9582 1.00000 250 -1.9501 1.00000 251 -1.9434 1.00000 252 -1.9299 1.00000 253 -1.8471 1.00000 254 -1.8413 1.00000 255 -1.8247 1.00000 256 -1.8135 1.00000 257 -1.7525 1.00000 258 -1.7448 1.00000 259 -1.6646 1.00000 260 -1.6459 1.00000 261 -1.6394 1.00000 262 -1.6218 1.00000 263 -1.6164 1.00000 264 -1.6028 1.00000 265 -1.5978 1.00000 266 -1.5647 1.00000 267 -1.5549 1.00000 268 -1.4657 1.00000 269 -1.4559 1.00000 270 -1.4405 1.00000 271 -1.4336 1.00000 272 -1.4305 1.00000 273 -1.4171 1.00000 274 -1.3765 1.00000 275 -1.3720 1.00000 276 -1.3548 1.00000 277 -1.3450 1.00000 278 -1.3407 1.00000 279 -1.3342 1.00000 280 -1.3298 1.00000 281 -1.3071 1.00000 282 -1.2970 1.00000 283 -1.2920 1.00000 284 -1.2655 1.00000 285 -1.2431 1.00000 286 -1.2334 1.00000 287 -1.2222 1.00000 288 -1.1915 1.00000 289 -1.1723 1.00000 290 -1.1400 1.00000 291 -1.1380 1.00000 292 -1.0914 1.00000 293 -1.0802 1.00000 294 -1.0767 1.00000 295 -1.0735 1.00000 296 -1.0582 1.00000 297 -1.0271 1.00000 298 -0.9213 1.00000 299 -0.9101 1.00000 300 -0.8878 1.00000 301 -0.8689 1.00000 302 -0.8560 1.00000 303 -0.8527 1.00000 304 -0.8268 1.00000 305 -0.8087 1.00000 306 -0.7905 1.00000 307 -0.7531 1.00000 308 -0.7382 1.00000 309 -0.7215 1.00000 310 -0.6821 1.00000 311 -0.6688 1.00000 312 -0.6681 1.00000 313 -0.6487 1.00000 314 -0.6200 1.00000 315 -0.6048 1.00000 316 -0.6017 1.00000 317 -0.5516 1.00000 318 -0.5475 1.00000 319 -0.5433 1.00000 320 -0.5353 1.00000 321 -0.4925 1.00000 322 -0.4843 1.00000 323 -0.4527 1.00000 324 -0.4434 1.00000 325 -0.4289 1.00000 326 -0.4209 1.00000 327 -0.4176 1.00000 328 -0.4067 1.00001 329 -0.4002 1.00001 330 -0.3714 1.00034 331 -0.3671 1.00053 332 -0.3575 1.00128 333 -0.3568 1.00136 334 -0.3404 1.00505 335 -0.3352 1.00723 336 -0.2920 1.03490 337 -0.2468 0.71375 338 -0.2259 0.37074 339 -0.2151 0.20845 340 -0.2083 0.12634 341 -0.1673 -0.03405 342 -0.1586 -0.02764 343 -0.1556 -0.02483 344 -0.1537 -0.02308 345 -0.1470 -0.01714 346 -0.1403 -0.01199 347 -0.1245 -0.00424 348 -0.1215 -0.00338 349 0.0038 -0.00000 350 0.0314 -0.00000 351 0.0382 -0.00000 352 0.0615 -0.00000 353 0.0755 -0.00000 354 0.0910 -0.00000 355 0.1065 -0.00000 356 0.1073 -0.00000 357 0.3046 -0.00000 358 0.4241 -0.00000 359 0.4352 -0.00000 360 0.4363 -0.00000 361 0.5366 -0.00000 362 0.5825 -0.00000 363 0.6126 -0.00000 364 0.6214 -0.00000 365 0.7120 -0.00000 366 1.2452 0.00000 367 1.3687 0.00000 368 1.3739 0.00000 369 1.4281 0.00000 370 1.5101 0.00000 371 1.5856 0.00000 372 1.6625 0.00000 373 1.7084 0.00000 374 1.7394 0.00000 375 1.7420 0.00000 376 1.8541 0.00000 377 1.9612 0.00000 378 2.0631 0.00000 379 2.0686 0.00000 380 2.2462 0.00000 381 2.2512 0.00000 382 2.7205 0.00000 383 2.7422 0.00000 384 2.7577 0.00000 385 2.7913 0.00000 386 2.9275 0.00000 387 3.0673 0.00000 388 3.2863 0.00000 389 3.2891 0.00000 390 3.3167 0.00000 391 3.3465 0.00000 392 3.7463 0.00000 393 3.8013 0.00000 394 3.8657 0.00000 395 3.9216 0.00000 396 4.0232 0.00000 397 4.0605 0.00000 398 4.0877 0.00000 399 4.2118 0.00000 400 4.2417 0.00000 401 4.5909 0.00000 402 4.8810 0.00000 403 5.0139 0.00000 404 5.0233 0.00000 405 5.1151 0.00000 406 5.1983 0.00000 407 5.2597 0.00000 408 5.3366 0.00000 409 5.3921 0.00000 410 5.4084 0.00000 411 5.4464 0.00000 412 5.4922 0.00000 413 5.5567 0.00000 414 5.6718 0.00000 415 5.7299 0.00000 416 5.7708 0.00000 417 5.8174 0.00000 418 5.8688 0.00000 419 5.8991 0.00000 420 5.9446 0.00000 421 5.9555 0.00000 422 5.9600 0.00000 423 5.9723 0.00000 424 5.9812 0.00000 425 6.0013 0.00000 426 6.0856 0.00000 427 6.1477 0.00000 428 6.2367 0.00000 429 6.3063 0.00000 430 6.4256 0.00000 431 6.4680 0.00000 432 6.5717 0.00000 433 6.6229 0.00000 434 6.6408 0.00000 435 6.6882 0.00000 436 6.7066 0.00000 437 6.7534 0.00000 438 6.7616 0.00000 439 6.7954 0.00000 440 6.8364 0.00000 441 6.8857 0.00000 442 6.9064 0.00000 443 6.9346 0.00000 444 6.9845 0.00000 445 7.0849 0.00000 446 7.1341 0.00000 447 7.2418 0.00000 448 7.3178 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3513 1.00000 3 -21.5102 1.00000 4 -20.5169 1.00000 5 -10.3962 1.00000 6 -10.0567 1.00000 7 -9.5875 1.00000 8 -9.1504 1.00000 9 -9.1483 1.00000 10 -9.1449 1.00000 11 -7.8300 1.00000 12 -7.8003 1.00000 13 -7.7955 1.00000 14 -7.4650 1.00000 15 -7.4520 1.00000 16 -7.4443 1.00000 17 -7.3688 1.00000 18 -7.0122 1.00000 19 -6.9796 1.00000 20 -6.9770 1.00000 21 -6.9728 1.00000 22 -6.9696 1.00000 23 -6.9642 1.00000 24 -6.8405 1.00000 25 -6.6891 1.00000 26 -6.6840 1.00000 27 -6.6766 1.00000 28 -6.6728 1.00000 29 -6.6681 1.00000 30 -6.6560 1.00000 31 -6.6144 1.00000 32 -6.6099 1.00000 33 -6.6083 1.00000 34 -6.6069 1.00000 35 -6.6020 1.00000 36 -6.5975 1.00000 37 -6.4667 1.00000 38 -6.4641 1.00000 39 -6.4620 1.00000 40 -6.4592 1.00000 41 -6.4571 1.00000 42 -6.4466 1.00000 43 -6.4143 1.00000 44 -6.4120 1.00000 45 -6.4051 1.00000 46 -6.2863 1.00000 47 -6.2524 1.00000 48 -6.1720 1.00000 49 -6.1684 1.00000 50 -6.1641 1.00000 51 -6.1627 1.00000 52 -6.1584 1.00000 53 -6.1539 1.00000 54 -6.0494 1.00000 55 -6.0392 1.00000 56 -6.0331 1.00000 57 -6.0010 1.00000 58 -5.9612 1.00000 59 -5.9609 1.00000 60 -5.9587 1.00000 61 -5.9573 1.00000 62 -5.9560 1.00000 63 -5.7792 1.00000 64 -5.6905 1.00000 65 -5.6855 1.00000 66 -5.6623 1.00000 67 -5.6576 1.00000 68 -5.6567 1.00000 69 -5.6533 1.00000 70 -5.6514 1.00000 71 -5.6496 1.00000 72 -5.6428 1.00000 73 -5.6204 1.00000 74 -5.6162 1.00000 75 -5.5820 1.00000 76 -5.5238 1.00000 77 -5.5221 1.00000 78 -5.5181 1.00000 79 -5.5158 1.00000 80 -5.5142 1.00000 81 -5.5101 1.00000 82 -5.3960 1.00000 83 -5.3922 1.00000 84 -5.3731 1.00000 85 -5.1884 1.00000 86 -5.1711 1.00000 87 -5.1647 1.00000 88 -5.0878 1.00000 89 -5.0454 1.00000 90 -5.0406 1.00000 91 -5.0381 1.00000 92 -5.0366 1.00000 93 -5.0322 1.00000 94 -5.0234 1.00000 95 -5.0163 1.00000 96 -5.0138 1.00000 97 -5.0067 1.00000 98 -5.0008 1.00000 99 -4.8993 1.00000 100 -4.8921 1.00000 101 -4.8897 1.00000 102 -4.8145 1.00000 103 -4.7743 1.00000 104 -4.7058 1.00000 105 -4.7002 1.00000 106 -4.6978 1.00000 107 -4.6919 1.00000 108 -4.6846 1.00000 109 -4.6750 1.00000 110 -4.6422 1.00000 111 -4.5475 1.00000 112 -4.5456 1.00000 113 -4.5263 1.00000 114 -4.4197 1.00000 115 -4.4164 1.00000 116 -4.3984 1.00000 117 -4.3256 1.00000 118 -4.3202 1.00000 119 -4.3181 1.00000 120 -4.3150 1.00000 121 -4.3120 1.00000 122 -4.3089 1.00000 123 -4.3057 1.00000 124 -4.3032 1.00000 125 -4.2960 1.00000 126 -4.2924 1.00000 127 -4.2889 1.00000 128 -4.2833 1.00000 129 -4.2091 1.00000 130 -4.0382 1.00000 131 -4.0184 1.00000 132 -4.0120 1.00000 133 -3.9878 1.00000 134 -3.9862 1.00000 135 -3.9793 1.00000 136 -3.9748 1.00000 137 -3.9687 1.00000 138 -3.9494 1.00000 139 -3.9277 1.00000 140 -3.9197 1.00000 141 -3.8480 1.00000 142 -3.8440 1.00000 143 -3.8356 1.00000 144 -3.8314 1.00000 145 -3.8250 1.00000 146 -3.8222 1.00000 147 -3.7508 1.00000 148 -3.7462 1.00000 149 -3.7433 1.00000 150 -3.7406 1.00000 151 -3.7342 1.00000 152 -3.7328 1.00000 153 -3.7299 1.00000 154 -3.7166 1.00000 155 -3.7009 1.00000 156 -3.6720 1.00000 157 -3.6642 1.00000 158 -3.6592 1.00000 159 -3.6583 1.00000 160 -3.6458 1.00000 161 -3.6393 1.00000 162 -3.6037 1.00000 163 -3.5931 1.00000 164 -3.5827 1.00000 165 -3.5226 1.00000 166 -3.5186 1.00000 167 -3.4815 1.00000 168 -3.4592 1.00000 169 -3.4569 1.00000 170 -3.4520 1.00000 171 -3.4501 1.00000 172 -3.4443 1.00000 173 -3.4405 1.00000 174 -3.4381 1.00000 175 -3.4337 1.00000 176 -3.4256 1.00000 177 -3.4088 1.00000 178 -3.4053 1.00000 179 -3.3956 1.00000 180 -3.3623 1.00000 181 -3.3581 1.00000 182 -3.3533 1.00000 183 -3.3468 1.00000 184 -3.3049 1.00000 185 -3.2988 1.00000 186 -3.2873 1.00000 187 -3.2696 1.00000 188 -3.2669 1.00000 189 -3.2511 1.00000 190 -3.2180 1.00000 191 -3.2003 1.00000 192 -3.1426 1.00000 193 -3.1281 1.00000 194 -3.1204 1.00000 195 -3.1146 1.00000 196 -3.1035 1.00000 197 -3.0158 1.00000 198 -3.0112 1.00000 199 -3.0077 1.00000 200 -3.0021 1.00000 201 -2.9944 1.00000 202 -2.9750 1.00000 203 -2.9385 1.00000 204 -2.9286 1.00000 205 -2.9040 1.00000 206 -2.8574 1.00000 207 -2.8524 1.00000 208 -2.8263 1.00000 209 -2.8220 1.00000 210 -2.7315 1.00000 211 -2.7094 1.00000 212 -2.7056 1.00000 213 -2.4609 1.00000 214 -2.4521 1.00000 215 -2.4391 1.00000 216 -2.3822 1.00000 217 -2.3750 1.00000 218 -2.3733 1.00000 219 -2.3670 1.00000 220 -2.3623 1.00000 221 -2.3573 1.00000 222 -2.3356 1.00000 223 -2.3293 1.00000 224 -2.3195 1.00000 225 -2.3006 1.00000 226 -2.2797 1.00000 227 -2.2588 1.00000 228 -2.2506 1.00000 229 -2.2388 1.00000 230 -2.2268 1.00000 231 -2.2179 1.00000 232 -2.2140 1.00000 233 -2.2067 1.00000 234 -2.1988 1.00000 235 -2.1937 1.00000 236 -2.1832 1.00000 237 -2.1769 1.00000 238 -2.1733 1.00000 239 -2.1012 1.00000 240 -2.0924 1.00000 241 -2.0876 1.00000 242 -2.0811 1.00000 243 -2.0766 1.00000 244 -2.0731 1.00000 245 -2.0557 1.00000 246 -2.0449 1.00000 247 -1.9873 1.00000 248 -1.9545 1.00000 249 -1.9483 1.00000 250 -1.9426 1.00000 251 -1.9374 1.00000 252 -1.9354 1.00000 253 -1.9228 1.00000 254 -1.9173 1.00000 255 -1.8962 1.00000 256 -1.8884 1.00000 257 -1.8844 1.00000 258 -1.8685 1.00000 259 -1.8493 1.00000 260 -1.8463 1.00000 261 -1.8393 1.00000 262 -1.6209 1.00000 263 -1.6080 1.00000 264 -1.5845 1.00000 265 -1.5036 1.00000 266 -1.4983 1.00000 267 -1.4944 1.00000 268 -1.4510 1.00000 269 -1.4438 1.00000 270 -1.4381 1.00000 271 -1.4357 1.00000 272 -1.4326 1.00000 273 -1.4092 1.00000 274 -1.3401 1.00000 275 -1.3365 1.00000 276 -1.3195 1.00000 277 -1.2351 1.00000 278 -1.2264 1.00000 279 -1.2213 1.00000 280 -1.2171 1.00000 281 -1.2125 1.00000 282 -1.2082 1.00000 283 -1.2006 1.00000 284 -1.1947 1.00000 285 -1.1721 1.00000 286 -1.1115 1.00000 287 -1.0890 1.00000 288 -1.0810 1.00000 289 -1.0672 1.00000 290 -1.0654 1.00000 291 -1.0597 1.00000 292 -1.0563 1.00000 293 -1.0506 1.00000 294 -1.0494 1.00000 295 -1.0459 1.00000 296 -1.0421 1.00000 297 -1.0186 1.00000 298 -1.0107 1.00000 299 -1.0089 1.00000 300 -1.0038 1.00000 301 -0.9583 1.00000 302 -0.9488 1.00000 303 -0.9204 1.00000 304 -0.8475 1.00000 305 -0.7763 1.00000 306 -0.7687 1.00000 307 -0.7591 1.00000 308 -0.7519 1.00000 309 -0.7490 1.00000 310 -0.7039 1.00000 311 -0.6548 1.00000 312 -0.6492 1.00000 313 -0.6403 1.00000 314 -0.5819 1.00000 315 -0.5718 1.00000 316 -0.5694 1.00000 317 -0.5661 1.00000 318 -0.5613 1.00000 319 -0.5421 1.00000 320 -0.5371 1.00000 321 -0.5320 1.00000 322 -0.5138 1.00000 323 -0.4764 1.00000 324 -0.4700 1.00000 325 -0.4656 1.00000 326 -0.4622 1.00000 327 -0.4545 1.00000 328 -0.4461 1.00000 329 -0.4330 1.00000 330 -0.4255 1.00000 331 -0.4161 1.00000 332 -0.4108 1.00000 333 -0.4081 1.00000 334 -0.4060 1.00001 335 -0.4030 1.00001 336 -0.3963 1.00002 337 -0.3931 1.00003 338 -0.3900 1.00005 339 -0.3883 1.00006 340 -0.3668 1.00054 341 -0.3585 1.00117 342 -0.3554 1.00154 343 -0.2449 0.68561 344 -0.1289 -0.00582 345 -0.1219 -0.00349 346 -0.1194 -0.00287 347 -0.1127 -0.00164 348 -0.1094 -0.00124 349 -0.0912 -0.00021 350 -0.0682 -0.00001 351 -0.0669 -0.00001 352 -0.0317 -0.00000 353 0.2033 -0.00000 354 0.2060 -0.00000 355 0.2207 -0.00000 356 0.2245 -0.00000 357 0.2260 -0.00000 358 0.2318 -0.00000 359 0.4311 -0.00000 360 0.4400 -0.00000 361 0.4482 -0.00000 362 0.4527 -0.00000 363 0.4562 -0.00000 364 0.4572 -0.00000 365 0.5567 -0.00000 366 0.5760 -0.00000 367 0.6425 -0.00000 368 0.9648 -0.00000 369 0.9809 -0.00000 370 1.0856 -0.00000 371 1.4445 0.00000 372 1.4754 0.00000 373 1.4910 0.00000 374 1.5005 0.00000 375 1.5046 0.00000 376 1.6218 0.00000 377 1.6666 0.00000 378 2.4840 0.00000 379 2.5292 0.00000 380 2.5731 0.00000 381 2.6553 0.00000 382 2.6806 0.00000 383 2.8120 0.00000 384 3.0569 0.00000 385 3.0604 0.00000 386 3.0622 0.00000 387 3.5286 0.00000 388 3.5326 0.00000 389 3.5406 0.00000 390 3.7469 0.00000 391 3.7566 0.00000 392 3.7749 0.00000 393 3.7971 0.00000 394 3.8037 0.00000 395 3.9398 0.00000 396 3.9926 0.00000 397 4.0025 0.00000 398 4.0123 0.00000 399 4.4032 0.00000 400 4.4116 0.00000 401 4.4230 0.00000 402 4.6115 0.00000 403 4.6692 0.00000 404 4.7059 0.00000 405 4.7182 0.00000 406 4.8180 0.00000 407 4.9604 0.00000 408 5.2092 0.00000 409 5.3112 0.00000 410 5.3543 0.00000 411 5.4903 0.00000 412 5.5206 0.00000 413 5.7017 0.00000 414 5.7369 0.00000 415 5.7839 0.00000 416 5.8098 0.00000 417 5.8436 0.00000 418 5.8794 0.00000 419 5.9339 0.00000 420 5.9719 0.00000 421 5.9950 0.00000 422 6.0438 0.00000 423 6.0769 0.00000 424 6.1657 0.00000 425 6.1838 0.00000 426 6.2706 0.00000 427 6.3174 0.00000 428 6.3772 0.00000 429 6.4097 0.00000 430 6.4180 0.00000 431 6.4474 0.00000 432 6.5102 0.00000 433 6.5570 0.00000 434 6.5770 0.00000 435 6.6003 0.00000 436 6.6064 0.00000 437 6.6590 0.00000 438 6.7361 0.00000 439 6.8475 0.00000 440 6.9509 0.00000 441 6.9659 0.00000 442 7.0354 0.00000 443 7.2426 0.00000 444 7.2808 0.00000 445 7.3312 0.00000 446 7.4125 0.00000 447 7.4647 0.00000 448 7.5974 0.00000 Fermi energy: -0.2336565311 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0162 1.00000 2 -22.3514 1.00000 3 -21.5103 1.00000 4 -20.5169 1.00000 5 -10.3963 1.00000 6 -10.0569 1.00000 7 -9.8558 1.00000 8 -9.5871 1.00000 9 -8.4894 1.00000 10 -8.0257 1.00000 11 -8.0206 1.00000 12 -8.0181 1.00000 13 -8.0169 1.00000 14 -8.0108 1.00000 15 -8.0103 1.00000 16 -7.4396 1.00000 17 -7.3426 1.00000 18 -7.3170 1.00000 19 -7.1038 1.00000 20 -7.0858 1.00000 21 -7.0818 1.00000 22 -6.9987 1.00000 23 -6.9444 1.00000 24 -6.9402 1.00000 25 -6.9392 1.00000 26 -6.9198 1.00000 27 -6.9186 1.00000 28 -6.9173 1.00000 29 -6.9146 1.00000 30 -6.9144 1.00000 31 -6.7516 1.00000 32 -6.4826 1.00000 33 -6.4783 1.00000 34 -6.4730 1.00000 35 -6.2870 1.00000 36 -6.2557 1.00000 37 -6.1845 1.00000 38 -6.1775 1.00000 39 -6.1758 1.00000 40 -6.1758 1.00000 41 -6.1736 1.00000 42 -6.1719 1.00000 43 -6.1710 1.00000 44 -6.1703 1.00000 45 -6.1680 1.00000 46 -6.1655 1.00000 47 -6.1639 1.00000 48 -6.1626 1.00000 49 -6.1604 1.00000 50 -6.1585 1.00000 51 -6.1553 1.00000 52 -6.0723 1.00000 53 -6.0678 1.00000 54 -6.0666 1.00000 55 -6.0322 1.00000 56 -6.0207 1.00000 57 -6.0117 1.00000 58 -6.0080 1.00000 59 -6.0063 1.00000 60 -6.0033 1.00000 61 -5.8790 1.00000 62 -5.8160 1.00000 63 -5.8123 1.00000 64 -5.8101 1.00000 65 -5.8059 1.00000 66 -5.7989 1.00000 67 -5.7320 1.00000 68 -5.6941 1.00000 69 -5.6892 1.00000 70 -5.6879 1.00000 71 -5.6844 1.00000 72 -5.6837 1.00000 73 -5.6459 1.00000 74 -5.3449 1.00000 75 -5.3374 1.00000 76 -5.3339 1.00000 77 -5.3322 1.00000 78 -5.3310 1.00000 79 -5.3287 1.00000 80 -5.2607 1.00000 81 -5.2379 1.00000 82 -5.2330 1.00000 83 -5.1870 1.00000 84 -5.1771 1.00000 85 -5.1744 1.00000 86 -5.1733 1.00000 87 -5.1719 1.00000 88 -5.1532 1.00000 89 -5.1388 1.00000 90 -5.1366 1.00000 91 -5.1347 1.00000 92 -5.1313 1.00000 93 -5.1266 1.00000 94 -5.1235 1.00000 95 -4.8717 1.00000 96 -4.7358 1.00000 97 -4.7236 1.00000 98 -4.7204 1.00000 99 -4.7148 1.00000 100 -4.7112 1.00000 101 -4.6952 1.00000 102 -4.6750 1.00000 103 -4.6747 1.00000 104 -4.6718 1.00000 105 -4.6685 1.00000 106 -4.6650 1.00000 107 -4.6633 1.00000 108 -4.6611 1.00000 109 -4.6572 1.00000 110 -4.6567 1.00000 111 -4.6534 1.00000 112 -4.6459 1.00000 113 -4.6079 1.00000 114 -4.5340 1.00000 115 -4.5305 1.00000 116 -4.5269 1.00000 117 -4.5241 1.00000 118 -4.5222 1.00000 119 -4.4635 1.00000 120 -4.2853 1.00000 121 -4.2491 1.00000 122 -4.2432 1.00000 123 -4.2406 1.00000 124 -4.2340 1.00000 125 -4.2310 1.00000 126 -4.2276 1.00000 127 -4.2251 1.00000 128 -4.2217 1.00000 129 -4.1703 1.00000 130 -4.1454 1.00000 131 -4.1403 1.00000 132 -4.1256 1.00000 133 -4.0907 1.00000 134 -4.0838 1.00000 135 -4.0768 1.00000 136 -4.0750 1.00000 137 -4.0712 1.00000 138 -4.0695 1.00000 139 -4.0389 1.00000 140 -3.9352 1.00000 141 -3.9281 1.00000 142 -3.9232 1.00000 143 -3.9216 1.00000 144 -3.9192 1.00000 145 -3.9148 1.00000 146 -3.9098 1.00000 147 -3.9083 1.00000 148 -3.8937 1.00000 149 -3.8042 1.00000 150 -3.8024 1.00000 151 -3.6986 1.00000 152 -3.6944 1.00000 153 -3.6918 1.00000 154 -3.6893 1.00000 155 -3.6846 1.00000 156 -3.6694 1.00000 157 -3.6197 1.00000 158 -3.6126 1.00000 159 -3.6089 1.00000 160 -3.4643 1.00000 161 -3.4456 1.00000 162 -3.4444 1.00000 163 -3.4421 1.00000 164 -3.4407 1.00000 165 -3.4325 1.00000 166 -3.3816 1.00000 167 -3.3675 1.00000 168 -3.3459 1.00000 169 -3.3425 1.00000 170 -3.3400 1.00000 171 -3.3325 1.00000 172 -3.3249 1.00000 173 -3.3217 1.00000 174 -3.3209 1.00000 175 -3.2756 1.00000 176 -3.2739 1.00000 177 -3.2598 1.00000 178 -3.2564 1.00000 179 -3.2553 1.00000 180 -3.2509 1.00000 181 -3.2478 1.00000 182 -3.2465 1.00000 183 -3.2457 1.00000 184 -3.2445 1.00000 185 -3.2433 1.00000 186 -3.2420 1.00000 187 -3.2388 1.00000 188 -3.2385 1.00000 189 -3.2342 1.00000 190 -3.2312 1.00000 191 -3.2296 1.00000 192 -3.2278 1.00000 193 -3.2244 1.00000 194 -3.2060 1.00000 195 -3.1134 1.00000 196 -3.1107 1.00000 197 -3.1032 1.00000 198 -3.1018 1.00000 199 -3.0985 1.00000 200 -3.0953 1.00000 201 -3.0522 1.00000 202 -3.0512 1.00000 203 -3.0412 1.00000 204 -3.0339 1.00000 205 -3.0284 1.00000 206 -3.0054 1.00000 207 -2.9914 1.00000 208 -2.9552 1.00000 209 -2.9534 1.00000 210 -2.9460 1.00000 211 -2.9252 1.00000 212 -2.9238 1.00000 213 -2.9200 1.00000 214 -2.9067 1.00000 215 -2.8889 1.00000 216 -2.8505 1.00000 217 -2.8395 1.00000 218 -2.5496 1.00000 219 -2.5449 1.00000 220 -2.5400 1.00000 221 -2.5398 1.00000 222 -2.5358 1.00000 223 -2.5290 1.00000 224 -2.4655 1.00000 225 -2.4645 1.00000 226 -2.4611 1.00000 227 -2.4604 1.00000 228 -2.4598 1.00000 229 -2.4568 1.00000 230 -2.4197 1.00000 231 -2.4163 1.00000 232 -2.4113 1.00000 233 -2.3638 1.00000 234 -2.3538 1.00000 235 -2.3287 1.00000 236 -2.2760 1.00000 237 -2.2711 1.00000 238 -2.2638 1.00000 239 -2.2626 1.00000 240 -2.2607 1.00000 241 -2.2474 1.00000 242 -2.2335 1.00000 243 -2.1766 1.00000 244 -2.1724 1.00000 245 -2.1691 1.00000 246 -2.1661 1.00000 247 -2.1156 1.00000 248 -2.0666 1.00000 249 -1.8979 1.00000 250 -1.8921 1.00000 251 -1.8887 1.00000 252 -1.8682 1.00000 253 -1.8672 1.00000 254 -1.8655 1.00000 255 -1.8342 1.00000 256 -1.8184 1.00000 257 -1.8135 1.00000 258 -1.8006 1.00000 259 -1.7882 1.00000 260 -1.7847 1.00000 261 -1.7830 1.00000 262 -1.7808 1.00000 263 -1.7602 1.00000 264 -1.7562 1.00000 265 -1.7542 1.00000 266 -1.7527 1.00000 267 -1.7492 1.00000 268 -1.7463 1.00000 269 -1.5974 1.00000 270 -1.5916 1.00000 271 -1.5902 1.00000 272 -1.5763 1.00000 273 -1.5619 1.00000 274 -1.5601 1.00000 275 -1.5286 1.00000 276 -1.5226 1.00000 277 -1.5143 1.00000 278 -1.5107 1.00000 279 -1.5051 1.00000 280 -1.4833 1.00000 281 -1.4642 1.00000 282 -1.4612 1.00000 283 -1.4552 1.00000 284 -1.4518 1.00000 285 -1.4465 1.00000 286 -1.4359 1.00000 287 -1.4278 1.00000 288 -1.3099 1.00000 289 -1.3091 1.00000 290 -1.2955 1.00000 291 -1.2932 1.00000 292 -1.2892 1.00000 293 -1.2882 1.00000 294 -1.2768 1.00000 295 -1.1994 1.00000 296 -1.1957 1.00000 297 -1.1838 1.00000 298 -1.0030 1.00000 299 -0.9972 1.00000 300 -0.9732 1.00000 301 -0.8056 1.00000 302 -0.7976 1.00000 303 -0.7768 1.00000 304 -0.7722 1.00000 305 -0.7699 1.00000 306 -0.7668 1.00000 307 -0.7181 1.00000 308 -0.7152 1.00000 309 -0.6887 1.00000 310 -0.5791 1.00000 311 -0.5735 1.00000 312 -0.5695 1.00000 313 -0.5630 1.00000 314 -0.5614 1.00000 315 -0.4958 1.00000 316 -0.4636 1.00000 317 -0.4529 1.00000 318 -0.3957 1.00002 319 -0.3726 1.00031 320 -0.3707 1.00037 321 -0.3634 1.00075 322 -0.2657 0.93745 323 -0.2549 0.82664 324 -0.2121 0.17006 325 -0.2086 0.12885 326 -0.1947 0.01560 327 -0.1936 0.00958 328 -0.1925 0.00437 329 -0.1908 -0.00332 330 -0.1898 -0.00738 331 -0.1865 -0.01828 332 -0.1839 -0.02461 333 -0.1832 -0.02599 334 -0.1810 -0.02978 335 -0.1614 -0.02997 336 -0.1458 -0.01617 337 -0.1432 -0.01405 338 -0.1404 -0.01203 339 0.0094 -0.00000 340 0.0178 -0.00000 341 0.0259 -0.00000 342 0.0325 -0.00000 343 0.0365 -0.00000 344 0.0401 -0.00000 345 0.0429 -0.00000 346 0.0435 -0.00000 347 0.0590 -0.00000 348 0.0604 -0.00000 349 0.0650 -0.00000 350 0.0680 -0.00000 351 0.0706 -0.00000 352 0.0733 -0.00000 353 0.2055 -0.00000 354 0.3329 -0.00000 355 0.3367 -0.00000 356 0.3471 -0.00000 357 0.3681 -0.00000 358 0.3685 -0.00000 359 0.3727 -0.00000 360 0.4661 -0.00000 361 0.7045 -0.00000 362 0.7087 -0.00000 363 0.7590 -0.00000 364 1.5498 0.00000 365 1.8199 0.00000 366 1.8224 0.00000 367 1.8242 0.00000 368 1.8263 0.00000 369 1.8278 0.00000 370 1.8280 0.00000 371 2.0978 0.00000 372 2.1017 0.00000 373 2.1356 0.00000 374 2.1394 0.00000 375 2.1519 0.00000 376 2.1590 0.00000 377 2.1660 0.00000 378 2.1758 0.00000 379 2.3089 0.00000 380 2.3467 0.00000 381 2.3508 0.00000 382 2.3609 0.00000 383 2.3669 0.00000 384 2.3734 0.00000 385 2.4081 0.00000 386 2.4960 0.00000 387 2.5033 0.00000 388 2.5353 0.00000 389 2.8337 0.00000 390 2.8402 0.00000 391 2.8470 0.00000 392 3.4442 0.00000 393 3.4668 0.00000 394 3.4707 0.00000 395 3.4789 0.00000 396 3.4949 0.00000 397 3.5772 0.00000 398 4.1469 0.00000 399 4.2579 0.00000 400 4.3414 0.00000 401 4.4398 0.00000 402 4.4644 0.00000 403 4.5316 0.00000 404 4.7239 0.00000 405 5.0419 0.00000 406 5.2423 0.00000 407 5.2872 0.00000 408 5.3051 0.00000 409 5.3135 0.00000 410 5.3475 0.00000 411 5.3549 0.00000 412 5.3910 0.00000 413 5.4967 0.00000 414 5.6108 0.00000 415 5.6940 0.00000 416 5.7692 0.00000 417 5.8325 0.00000 418 5.8558 0.00000 419 5.8793 0.00000 420 5.9115 0.00000 421 6.0109 0.00000 422 6.0583 0.00000 423 6.1275 0.00000 424 6.2621 0.00000 425 6.3236 0.00000 426 6.3675 0.00000 427 6.3921 0.00000 428 6.4284 0.00000 429 6.4411 0.00000 430 6.5480 0.00000 431 6.7516 0.00000 432 6.8567 0.00000 433 6.8936 0.00000 434 6.9959 0.00000 435 7.0651 0.00000 436 7.0988 0.00000 437 7.1447 0.00000 438 7.3062 0.00000 439 7.3977 0.00000 440 7.4402 0.00000 441 7.4715 0.00000 442 7.5096 0.00000 443 7.5451 0.00000 444 7.5706 0.00000 445 7.5998 0.00000 446 7.9198 0.00000 447 8.8566 0.00000 448 8.9409 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3512 1.00000 3 -21.5101 1.00000 4 -20.5168 1.00000 5 -10.3962 1.00000 6 -10.0565 1.00000 7 -9.6143 1.00000 8 -9.5851 1.00000 9 -8.9328 1.00000 10 -8.3262 1.00000 11 -8.3209 1.00000 12 -8.2495 1.00000 13 -7.6228 1.00000 14 -7.4472 1.00000 15 -7.4316 1.00000 16 -7.3869 1.00000 17 -7.3017 1.00000 18 -7.1217 1.00000 19 -7.1068 1.00000 20 -7.0971 1.00000 21 -7.0873 1.00000 22 -7.0748 1.00000 23 -6.9315 1.00000 24 -6.9152 1.00000 25 -6.8610 1.00000 26 -6.8217 1.00000 27 -6.7571 1.00000 28 -6.7529 1.00000 29 -6.7100 1.00000 30 -6.6927 1.00000 31 -6.6863 1.00000 32 -6.5820 1.00000 33 -6.5737 1.00000 34 -6.5431 1.00000 35 -6.4765 1.00000 36 -6.4724 1.00000 37 -6.4541 1.00000 38 -6.3688 1.00000 39 -6.3556 1.00000 40 -6.3523 1.00000 41 -6.3315 1.00000 42 -6.3265 1.00000 43 -6.2865 1.00000 44 -6.2561 1.00000 45 -6.2196 1.00000 46 -6.2135 1.00000 47 -6.1988 1.00000 48 -6.1565 1.00000 49 -6.1111 1.00000 50 -6.1081 1.00000 51 -6.0536 1.00000 52 -6.0475 1.00000 53 -6.0225 1.00000 54 -6.0141 1.00000 55 -5.9922 1.00000 56 -5.9846 1.00000 57 -5.9787 1.00000 58 -5.9585 1.00000 59 -5.9531 1.00000 60 -5.9516 1.00000 61 -5.9433 1.00000 62 -5.9402 1.00000 63 -5.9381 1.00000 64 -5.9366 1.00000 65 -5.8586 1.00000 66 -5.8508 1.00000 67 -5.8069 1.00000 68 -5.7800 1.00000 69 -5.7617 1.00000 70 -5.7108 1.00000 71 -5.6830 1.00000 72 -5.6558 1.00000 73 -5.6030 1.00000 74 -5.5913 1.00000 75 -5.5895 1.00000 76 -5.5508 1.00000 77 -5.5285 1.00000 78 -5.5235 1.00000 79 -5.3974 1.00000 80 -5.3941 1.00000 81 -5.2869 1.00000 82 -5.2784 1.00000 83 -5.2252 1.00000 84 -5.2173 1.00000 85 -5.1887 1.00000 86 -5.1674 1.00000 87 -5.1542 1.00000 88 -5.0733 1.00000 89 -5.0674 1.00000 90 -5.0522 1.00000 91 -5.0460 1.00000 92 -5.0202 1.00000 93 -4.9979 1.00000 94 -4.9862 1.00000 95 -4.9747 1.00000 96 -4.9379 1.00000 97 -4.8906 1.00000 98 -4.8762 1.00000 99 -4.8522 1.00000 100 -4.8170 1.00000 101 -4.7960 1.00000 102 -4.7769 1.00000 103 -4.7686 1.00000 104 -4.7460 1.00000 105 -4.7353 1.00000 106 -4.7105 1.00000 107 -4.6966 1.00000 108 -4.6681 1.00000 109 -4.6211 1.00000 110 -4.6117 1.00000 111 -4.5878 1.00000 112 -4.5670 1.00000 113 -4.5507 1.00000 114 -4.5418 1.00000 115 -4.5013 1.00000 116 -4.4916 1.00000 117 -4.4551 1.00000 118 -4.3639 1.00000 119 -4.3608 1.00000 120 -4.3509 1.00000 121 -4.3244 1.00000 122 -4.3178 1.00000 123 -4.2485 1.00000 124 -4.2431 1.00000 125 -4.2269 1.00000 126 -4.1594 1.00000 127 -4.1546 1.00000 128 -4.1505 1.00000 129 -4.1450 1.00000 130 -4.1210 1.00000 131 -4.1028 1.00000 132 -4.0525 1.00000 133 -4.0478 1.00000 134 -4.0472 1.00000 135 -4.0396 1.00000 136 -4.0285 1.00000 137 -3.9957 1.00000 138 -3.9815 1.00000 139 -3.9690 1.00000 140 -3.9529 1.00000 141 -3.9489 1.00000 142 -3.9231 1.00000 143 -3.9203 1.00000 144 -3.8891 1.00000 145 -3.8617 1.00000 146 -3.8395 1.00000 147 -3.7631 1.00000 148 -3.7545 1.00000 149 -3.7470 1.00000 150 -3.7429 1.00000 151 -3.7335 1.00000 152 -3.7312 1.00000 153 -3.7042 1.00000 154 -3.6681 1.00000 155 -3.6645 1.00000 156 -3.6383 1.00000 157 -3.6135 1.00000 158 -3.6079 1.00000 159 -3.5963 1.00000 160 -3.5888 1.00000 161 -3.5527 1.00000 162 -3.5449 1.00000 163 -3.5388 1.00000 164 -3.5313 1.00000 165 -3.5264 1.00000 166 -3.5164 1.00000 167 -3.4866 1.00000 168 -3.4782 1.00000 169 -3.4741 1.00000 170 -3.4266 1.00000 171 -3.4213 1.00000 172 -3.4062 1.00000 173 -3.3994 1.00000 174 -3.3930 1.00000 175 -3.3791 1.00000 176 -3.3673 1.00000 177 -3.3556 1.00000 178 -3.3514 1.00000 179 -3.3471 1.00000 180 -3.3345 1.00000 181 -3.3261 1.00000 182 -3.2786 1.00000 183 -3.2641 1.00000 184 -3.2463 1.00000 185 -3.2345 1.00000 186 -3.2234 1.00000 187 -3.2191 1.00000 188 -3.2021 1.00000 189 -3.1983 1.00000 190 -3.1862 1.00000 191 -3.1799 1.00000 192 -3.1769 1.00000 193 -3.1709 1.00000 194 -3.1527 1.00000 195 -3.1480 1.00000 196 -3.1364 1.00000 197 -3.1198 1.00000 198 -3.0928 1.00000 199 -3.0725 1.00000 200 -2.9972 1.00000 201 -2.9741 1.00000 202 -2.9571 1.00000 203 -2.8974 1.00000 204 -2.8897 1.00000 205 -2.8787 1.00000 206 -2.8686 1.00000 207 -2.8597 1.00000 208 -2.8541 1.00000 209 -2.8426 1.00000 210 -2.7706 1.00000 211 -2.7546 1.00000 212 -2.7498 1.00000 213 -2.7471 1.00000 214 -2.7408 1.00000 215 -2.6050 1.00000 216 -2.5985 1.00000 217 -2.5869 1.00000 218 -2.5823 1.00000 219 -2.5594 1.00000 220 -2.5495 1.00000 221 -2.4320 1.00000 222 -2.4209 1.00000 223 -2.4162 1.00000 224 -2.4121 1.00000 225 -2.4054 1.00000 226 -2.4023 1.00000 227 -2.3982 1.00000 228 -2.3921 1.00000 229 -2.3860 1.00000 230 -2.3840 1.00000 231 -2.3759 1.00000 232 -2.3420 1.00000 233 -2.3247 1.00000 234 -2.3149 1.00000 235 -2.3032 1.00000 236 -2.2969 1.00000 237 -2.2176 1.00000 238 -2.2126 1.00000 239 -2.2032 1.00000 240 -2.2017 1.00000 241 -2.1890 1.00000 242 -2.1575 1.00000 243 -2.1379 1.00000 244 -2.1110 1.00000 245 -2.0684 1.00000 246 -2.0302 1.00000 247 -2.0026 1.00000 248 -1.9967 1.00000 249 -1.9710 1.00000 250 -1.9525 1.00000 251 -1.9337 1.00000 252 -1.9323 1.00000 253 -1.8500 1.00000 254 -1.8397 1.00000 255 -1.8238 1.00000 256 -1.8105 1.00000 257 -1.7560 1.00000 258 -1.7472 1.00000 259 -1.6694 1.00000 260 -1.6388 1.00000 261 -1.6332 1.00000 262 -1.6247 1.00000 263 -1.6176 1.00000 264 -1.6045 1.00000 265 -1.5983 1.00000 266 -1.5614 1.00000 267 -1.5543 1.00000 268 -1.4676 1.00000 269 -1.4570 1.00000 270 -1.4355 1.00000 271 -1.4340 1.00000 272 -1.4274 1.00000 273 -1.4087 1.00000 274 -1.3797 1.00000 275 -1.3751 1.00000 276 -1.3514 1.00000 277 -1.3482 1.00000 278 -1.3410 1.00000 279 -1.3364 1.00000 280 -1.3322 1.00000 281 -1.3112 1.00000 282 -1.2946 1.00000 283 -1.2889 1.00000 284 -1.2672 1.00000 285 -1.2423 1.00000 286 -1.2358 1.00000 287 -1.2204 1.00000 288 -1.1887 1.00000 289 -1.1719 1.00000 290 -1.1411 1.00000 291 -1.1373 1.00000 292 -1.0926 1.00000 293 -1.0805 1.00000 294 -1.0785 1.00000 295 -1.0751 1.00000 296 -1.0582 1.00000 297 -1.0262 1.00000 298 -0.9219 1.00000 299 -0.9091 1.00000 300 -0.8858 1.00000 301 -0.8685 1.00000 302 -0.8568 1.00000 303 -0.8524 1.00000 304 -0.8322 1.00000 305 -0.8083 1.00000 306 -0.7898 1.00000 307 -0.7500 1.00000 308 -0.7387 1.00000 309 -0.7227 1.00000 310 -0.6815 1.00000 311 -0.6705 1.00000 312 -0.6685 1.00000 313 -0.6485 1.00000 314 -0.6189 1.00000 315 -0.6032 1.00000 316 -0.6008 1.00000 317 -0.5541 1.00000 318 -0.5487 1.00000 319 -0.5406 1.00000 320 -0.5321 1.00000 321 -0.4916 1.00000 322 -0.4846 1.00000 323 -0.4522 1.00000 324 -0.4412 1.00000 325 -0.4244 1.00000 326 -0.4199 1.00000 327 -0.4137 1.00000 328 -0.4085 1.00000 329 -0.4014 1.00001 330 -0.3736 1.00028 331 -0.3700 1.00040 332 -0.3582 1.00121 333 -0.3565 1.00140 334 -0.3423 1.00440 335 -0.3387 1.00569 336 -0.2912 1.03454 337 -0.2538 0.81218 338 -0.2303 0.44265 339 -0.2222 0.31210 340 -0.2086 0.12967 341 -0.1701 -0.03516 342 -0.1649 -0.03266 343 -0.1583 -0.02731 344 -0.1571 -0.02624 345 -0.1489 -0.01872 346 -0.1451 -0.01553 347 -0.1239 -0.00404 348 -0.1227 -0.00370 349 -0.0012 -0.00000 350 0.0315 -0.00000 351 0.0326 -0.00000 352 0.0717 -0.00000 353 0.0808 -0.00000 354 0.0977 -0.00000 355 0.1076 -0.00000 356 0.1116 -0.00000 357 0.3039 -0.00000 358 0.4180 -0.00000 359 0.4349 -0.00000 360 0.4365 -0.00000 361 0.5415 -0.00000 362 0.5882 -0.00000 363 0.6125 -0.00000 364 0.6203 -0.00000 365 0.7134 -0.00000 366 1.2464 0.00000 367 1.3651 0.00000 368 1.3730 0.00000 369 1.4272 0.00000 370 1.5413 0.00000 371 1.5752 0.00000 372 1.6584 0.00000 373 1.7040 0.00000 374 1.7404 0.00000 375 1.7430 0.00000 376 1.8449 0.00000 377 1.9622 0.00000 378 2.0642 0.00000 379 2.0764 0.00000 380 2.2455 0.00000 381 2.2575 0.00000 382 2.7195 0.00000 383 2.7434 0.00000 384 2.7613 0.00000 385 2.7903 0.00000 386 2.9376 0.00000 387 3.0679 0.00000 388 3.2852 0.00000 389 3.2869 0.00000 390 3.3219 0.00000 391 3.3459 0.00000 392 3.7498 0.00000 393 3.7875 0.00000 394 3.8679 0.00000 395 3.9396 0.00000 396 4.0136 0.00000 397 4.0636 0.00000 398 4.0907 0.00000 399 4.2125 0.00000 400 4.2318 0.00000 401 4.6100 0.00000 402 4.9154 0.00000 403 5.0158 0.00000 404 5.0224 0.00000 405 5.0782 0.00000 406 5.1938 0.00000 407 5.2392 0.00000 408 5.3330 0.00000 409 5.3697 0.00000 410 5.4122 0.00000 411 5.4353 0.00000 412 5.5053 0.00000 413 5.6602 0.00000 414 5.6842 0.00000 415 5.7238 0.00000 416 5.7633 0.00000 417 5.8766 0.00000 418 5.8992 0.00000 419 5.9301 0.00000 420 5.9502 0.00000 421 5.9568 0.00000 422 5.9650 0.00000 423 5.9828 0.00000 424 6.0259 0.00000 425 6.0792 0.00000 426 6.1336 0.00000 427 6.1938 0.00000 428 6.2694 0.00000 429 6.4097 0.00000 430 6.4796 0.00000 431 6.4950 0.00000 432 6.5806 0.00000 433 6.6532 0.00000 434 6.6842 0.00000 435 6.7193 0.00000 436 6.7466 0.00000 437 6.7617 0.00000 438 6.7895 0.00000 439 6.8174 0.00000 440 6.8579 0.00000 441 6.8848 0.00000 442 6.9190 0.00000 443 6.9616 0.00000 444 7.0740 0.00000 445 7.1126 0.00000 446 7.2030 0.00000 447 7.3600 0.00000 448 7.4670 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3513 1.00000 3 -21.5101 1.00000 4 -20.5169 1.00000 5 -10.3962 1.00000 6 -10.0565 1.00000 7 -9.6136 1.00000 8 -9.5857 1.00000 9 -8.9331 1.00000 10 -8.3261 1.00000 11 -8.3206 1.00000 12 -8.2496 1.00000 13 -7.6211 1.00000 14 -7.4488 1.00000 15 -7.4307 1.00000 16 -7.3895 1.00000 17 -7.3047 1.00000 18 -7.1223 1.00000 19 -7.1074 1.00000 20 -7.0979 1.00000 21 -7.0852 1.00000 22 -7.0735 1.00000 23 -6.9279 1.00000 24 -6.9147 1.00000 25 -6.8611 1.00000 26 -6.8217 1.00000 27 -6.7573 1.00000 28 -6.7527 1.00000 29 -6.7097 1.00000 30 -6.6922 1.00000 31 -6.6860 1.00000 32 -6.5825 1.00000 33 -6.5746 1.00000 34 -6.5451 1.00000 35 -6.4771 1.00000 36 -6.4717 1.00000 37 -6.4573 1.00000 38 -6.3692 1.00000 39 -6.3555 1.00000 40 -6.3524 1.00000 41 -6.3325 1.00000 42 -6.3256 1.00000 43 -6.2866 1.00000 44 -6.2562 1.00000 45 -6.2215 1.00000 46 -6.2130 1.00000 47 -6.1996 1.00000 48 -6.1558 1.00000 49 -6.1086 1.00000 50 -6.1050 1.00000 51 -6.0533 1.00000 52 -6.0458 1.00000 53 -6.0215 1.00000 54 -6.0140 1.00000 55 -5.9923 1.00000 56 -5.9846 1.00000 57 -5.9780 1.00000 58 -5.9606 1.00000 59 -5.9522 1.00000 60 -5.9503 1.00000 61 -5.9441 1.00000 62 -5.9392 1.00000 63 -5.9361 1.00000 64 -5.9324 1.00000 65 -5.8600 1.00000 66 -5.8491 1.00000 67 -5.8140 1.00000 68 -5.7805 1.00000 69 -5.7634 1.00000 70 -5.7112 1.00000 71 -5.6819 1.00000 72 -5.6551 1.00000 73 -5.6024 1.00000 74 -5.5905 1.00000 75 -5.5884 1.00000 76 -5.5484 1.00000 77 -5.5302 1.00000 78 -5.5248 1.00000 79 -5.3986 1.00000 80 -5.3942 1.00000 81 -5.2849 1.00000 82 -5.2802 1.00000 83 -5.2212 1.00000 84 -5.2169 1.00000 85 -5.1847 1.00000 86 -5.1675 1.00000 87 -5.1618 1.00000 88 -5.0748 1.00000 89 -5.0676 1.00000 90 -5.0535 1.00000 91 -5.0460 1.00000 92 -5.0092 1.00000 93 -4.9990 1.00000 94 -4.9770 1.00000 95 -4.9739 1.00000 96 -4.9600 1.00000 97 -4.8826 1.00000 98 -4.8750 1.00000 99 -4.8458 1.00000 100 -4.8181 1.00000 101 -4.8080 1.00000 102 -4.7788 1.00000 103 -4.7655 1.00000 104 -4.7431 1.00000 105 -4.7378 1.00000 106 -4.7191 1.00000 107 -4.6971 1.00000 108 -4.6523 1.00000 109 -4.6184 1.00000 110 -4.6136 1.00000 111 -4.5891 1.00000 112 -4.5795 1.00000 113 -4.5533 1.00000 114 -4.5392 1.00000 115 -4.5024 1.00000 116 -4.4929 1.00000 117 -4.4550 1.00000 118 -4.3651 1.00000 119 -4.3609 1.00000 120 -4.3525 1.00000 121 -4.3248 1.00000 122 -4.3128 1.00000 123 -4.2557 1.00000 124 -4.2437 1.00000 125 -4.2167 1.00000 126 -4.1601 1.00000 127 -4.1545 1.00000 128 -4.1490 1.00000 129 -4.1308 1.00000 130 -4.1198 1.00000 131 -4.1096 1.00000 132 -4.0531 1.00000 133 -4.0481 1.00000 134 -4.0464 1.00000 135 -4.0420 1.00000 136 -4.0260 1.00000 137 -3.9912 1.00000 138 -3.9822 1.00000 139 -3.9688 1.00000 140 -3.9583 1.00000 141 -3.9441 1.00000 142 -3.9255 1.00000 143 -3.9161 1.00000 144 -3.8796 1.00000 145 -3.8597 1.00000 146 -3.8500 1.00000 147 -3.7612 1.00000 148 -3.7551 1.00000 149 -3.7453 1.00000 150 -3.7422 1.00000 151 -3.7339 1.00000 152 -3.7317 1.00000 153 -3.7023 1.00000 154 -3.6656 1.00000 155 -3.6645 1.00000 156 -3.6394 1.00000 157 -3.6148 1.00000 158 -3.6097 1.00000 159 -3.5973 1.00000 160 -3.5888 1.00000 161 -3.5565 1.00000 162 -3.5468 1.00000 163 -3.5403 1.00000 164 -3.5330 1.00000 165 -3.5264 1.00000 166 -3.5172 1.00000 167 -3.4927 1.00000 168 -3.4868 1.00000 169 -3.4750 1.00000 170 -3.4271 1.00000 171 -3.4221 1.00000 172 -3.4092 1.00000 173 -3.4016 1.00000 174 -3.3890 1.00000 175 -3.3813 1.00000 176 -3.3661 1.00000 177 -3.3606 1.00000 178 -3.3515 1.00000 179 -3.3487 1.00000 180 -3.3359 1.00000 181 -3.3273 1.00000 182 -3.2771 1.00000 183 -3.2655 1.00000 184 -3.2467 1.00000 185 -3.2316 1.00000 186 -3.2269 1.00000 187 -3.2197 1.00000 188 -3.2029 1.00000 189 -3.1982 1.00000 190 -3.1816 1.00000 191 -3.1768 1.00000 192 -3.1725 1.00000 193 -3.1653 1.00000 194 -3.1526 1.00000 195 -3.1488 1.00000 196 -3.1353 1.00000 197 -3.1244 1.00000 198 -3.0912 1.00000 199 -3.0721 1.00000 200 -2.9909 1.00000 201 -2.9729 1.00000 202 -2.9664 1.00000 203 -2.8987 1.00000 204 -2.8885 1.00000 205 -2.8833 1.00000 206 -2.8678 1.00000 207 -2.8605 1.00000 208 -2.8548 1.00000 209 -2.8320 1.00000 210 -2.7707 1.00000 211 -2.7529 1.00000 212 -2.7482 1.00000 213 -2.7455 1.00000 214 -2.7393 1.00000 215 -2.6075 1.00000 216 -2.5982 1.00000 217 -2.5861 1.00000 218 -2.5842 1.00000 219 -2.5678 1.00000 220 -2.5476 1.00000 221 -2.4299 1.00000 222 -2.4245 1.00000 223 -2.4194 1.00000 224 -2.4116 1.00000 225 -2.4053 1.00000 226 -2.4019 1.00000 227 -2.3979 1.00000 228 -2.3955 1.00000 229 -2.3927 1.00000 230 -2.3823 1.00000 231 -2.3689 1.00000 232 -2.3437 1.00000 233 -2.3258 1.00000 234 -2.3120 1.00000 235 -2.3026 1.00000 236 -2.2952 1.00000 237 -2.2144 1.00000 238 -2.2081 1.00000 239 -2.2065 1.00000 240 -2.2023 1.00000 241 -2.1938 1.00000 242 -2.1525 1.00000 243 -2.1330 1.00000 244 -2.1097 1.00000 245 -2.0660 1.00000 246 -2.0321 1.00000 247 -2.0046 1.00000 248 -1.9972 1.00000 249 -1.9673 1.00000 250 -1.9527 1.00000 251 -1.9368 1.00000 252 -1.9285 1.00000 253 -1.8477 1.00000 254 -1.8422 1.00000 255 -1.8268 1.00000 256 -1.8107 1.00000 257 -1.7531 1.00000 258 -1.7474 1.00000 259 -1.6660 1.00000 260 -1.6458 1.00000 261 -1.6342 1.00000 262 -1.6220 1.00000 263 -1.6160 1.00000 264 -1.6028 1.00000 265 -1.5987 1.00000 266 -1.5613 1.00000 267 -1.5548 1.00000 268 -1.4685 1.00000 269 -1.4550 1.00000 270 -1.4368 1.00000 271 -1.4329 1.00000 272 -1.4287 1.00000 273 -1.4111 1.00000 274 -1.3792 1.00000 275 -1.3730 1.00000 276 -1.3551 1.00000 277 -1.3489 1.00000 278 -1.3409 1.00000 279 -1.3345 1.00000 280 -1.3313 1.00000 281 -1.3119 1.00000 282 -1.2952 1.00000 283 -1.2924 1.00000 284 -1.2652 1.00000 285 -1.2428 1.00000 286 -1.2348 1.00000 287 -1.2227 1.00000 288 -1.1911 1.00000 289 -1.1667 1.00000 290 -1.1408 1.00000 291 -1.1376 1.00000 292 -1.0919 1.00000 293 -1.0802 1.00000 294 -1.0770 1.00000 295 -1.0747 1.00000 296 -1.0584 1.00000 297 -1.0283 1.00000 298 -0.9220 1.00000 299 -0.9090 1.00000 300 -0.8820 1.00000 301 -0.8693 1.00000 302 -0.8550 1.00000 303 -0.8533 1.00000 304 -0.8339 1.00000 305 -0.8095 1.00000 306 -0.7890 1.00000 307 -0.7538 1.00000 308 -0.7399 1.00000 309 -0.7220 1.00000 310 -0.6823 1.00000 311 -0.6695 1.00000 312 -0.6686 1.00000 313 -0.6479 1.00000 314 -0.6194 1.00000 315 -0.6046 1.00000 316 -0.5989 1.00000 317 -0.5527 1.00000 318 -0.5488 1.00000 319 -0.5408 1.00000 320 -0.5348 1.00000 321 -0.4924 1.00000 322 -0.4837 1.00000 323 -0.4513 1.00000 324 -0.4448 1.00000 325 -0.4246 1.00000 326 -0.4201 1.00000 327 -0.4139 1.00000 328 -0.4085 1.00000 329 -0.4020 1.00001 330 -0.3717 1.00033 331 -0.3688 1.00045 332 -0.3588 1.00114 333 -0.3571 1.00133 334 -0.3410 1.00484 335 -0.3356 1.00705 336 -0.2900 1.03380 337 -0.2510 0.77509 338 -0.2279 0.40340 339 -0.2205 0.28626 340 -0.2069 0.11164 341 -0.1691 -0.03485 342 -0.1640 -0.03204 343 -0.1572 -0.02629 344 -0.1548 -0.02415 345 -0.1498 -0.01955 346 -0.1440 -0.01469 347 -0.1246 -0.00427 348 -0.1218 -0.00346 349 -0.0002 -0.00000 350 0.0316 -0.00000 351 0.0324 -0.00000 352 0.0688 -0.00000 353 0.0786 -0.00000 354 0.0957 -0.00000 355 0.1073 -0.00000 356 0.1103 -0.00000 357 0.3070 -0.00000 358 0.4189 -0.00000 359 0.4344 -0.00000 360 0.4367 -0.00000 361 0.5397 -0.00000 362 0.5887 -0.00000 363 0.6118 -0.00000 364 0.6226 -0.00000 365 0.7144 -0.00000 366 1.2435 0.00000 367 1.3656 0.00000 368 1.3733 0.00000 369 1.4321 0.00000 370 1.5354 0.00000 371 1.5767 0.00000 372 1.6530 0.00000 373 1.7061 0.00000 374 1.7404 0.00000 375 1.7428 0.00000 376 1.8415 0.00000 377 1.9660 0.00000 378 2.0651 0.00000 379 2.0726 0.00000 380 2.2475 0.00000 381 2.2534 0.00000 382 2.7216 0.00000 383 2.7454 0.00000 384 2.7526 0.00000 385 2.7959 0.00000 386 2.9441 0.00000 387 3.0470 0.00000 388 3.2857 0.00000 389 3.2874 0.00000 390 3.3209 0.00000 391 3.3490 0.00000 392 3.7433 0.00000 393 3.7881 0.00000 394 3.8994 0.00000 395 3.9356 0.00000 396 3.9965 0.00000 397 4.0624 0.00000 398 4.1054 0.00000 399 4.2150 0.00000 400 4.2278 0.00000 401 4.5838 0.00000 402 4.9528 0.00000 403 5.0153 0.00000 404 5.0186 0.00000 405 5.0455 0.00000 406 5.1995 0.00000 407 5.2257 0.00000 408 5.3530 0.00000 409 5.3947 0.00000 410 5.4207 0.00000 411 5.4372 0.00000 412 5.5048 0.00000 413 5.6528 0.00000 414 5.7018 0.00000 415 5.7387 0.00000 416 5.7831 0.00000 417 5.8459 0.00000 418 5.9015 0.00000 419 5.9491 0.00000 420 5.9509 0.00000 421 5.9562 0.00000 422 5.9710 0.00000 423 5.9997 0.00000 424 6.0215 0.00000 425 6.0497 0.00000 426 6.0899 0.00000 427 6.1553 0.00000 428 6.2560 0.00000 429 6.4071 0.00000 430 6.4770 0.00000 431 6.5174 0.00000 432 6.5586 0.00000 433 6.6224 0.00000 434 6.6883 0.00000 435 6.7292 0.00000 436 6.7387 0.00000 437 6.7681 0.00000 438 6.8036 0.00000 439 6.8145 0.00000 440 6.8569 0.00000 441 6.8874 0.00000 442 6.9370 0.00000 443 6.9968 0.00000 444 7.0931 0.00000 445 7.1133 0.00000 446 7.2341 0.00000 447 7.2558 0.00000 448 7.3398 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3513 1.00000 3 -21.5101 1.00000 4 -20.5169 1.00000 5 -10.3962 1.00000 6 -10.0566 1.00000 7 -9.6140 1.00000 8 -9.5855 1.00000 9 -8.9336 1.00000 10 -8.3237 1.00000 11 -8.3210 1.00000 12 -8.2500 1.00000 13 -7.6254 1.00000 14 -7.4423 1.00000 15 -7.4323 1.00000 16 -7.3859 1.00000 17 -7.3029 1.00000 18 -7.1216 1.00000 19 -7.1102 1.00000 20 -7.0968 1.00000 21 -7.0938 1.00000 22 -7.0726 1.00000 23 -6.9363 1.00000 24 -6.9117 1.00000 25 -6.8612 1.00000 26 -6.8200 1.00000 27 -6.7560 1.00000 28 -6.7548 1.00000 29 -6.7102 1.00000 30 -6.6906 1.00000 31 -6.6823 1.00000 32 -6.5828 1.00000 33 -6.5772 1.00000 34 -6.5429 1.00000 35 -6.4744 1.00000 36 -6.4730 1.00000 37 -6.4557 1.00000 38 -6.3634 1.00000 39 -6.3592 1.00000 40 -6.3539 1.00000 41 -6.3335 1.00000 42 -6.3298 1.00000 43 -6.2865 1.00000 44 -6.2555 1.00000 45 -6.2189 1.00000 46 -6.2161 1.00000 47 -6.1984 1.00000 48 -6.1544 1.00000 49 -6.1113 1.00000 50 -6.1059 1.00000 51 -6.0444 1.00000 52 -6.0430 1.00000 53 -6.0223 1.00000 54 -6.0116 1.00000 55 -5.9919 1.00000 56 -5.9851 1.00000 57 -5.9721 1.00000 58 -5.9616 1.00000 59 -5.9575 1.00000 60 -5.9504 1.00000 61 -5.9443 1.00000 62 -5.9389 1.00000 63 -5.9371 1.00000 64 -5.9350 1.00000 65 -5.8586 1.00000 66 -5.8513 1.00000 67 -5.8071 1.00000 68 -5.7793 1.00000 69 -5.7649 1.00000 70 -5.7141 1.00000 71 -5.6833 1.00000 72 -5.6525 1.00000 73 -5.6021 1.00000 74 -5.5907 1.00000 75 -5.5880 1.00000 76 -5.5472 1.00000 77 -5.5319 1.00000 78 -5.5256 1.00000 79 -5.3944 1.00000 80 -5.3929 1.00000 81 -5.2843 1.00000 82 -5.2781 1.00000 83 -5.2394 1.00000 84 -5.2206 1.00000 85 -5.1845 1.00000 86 -5.1680 1.00000 87 -5.1544 1.00000 88 -5.0789 1.00000 89 -5.0668 1.00000 90 -5.0552 1.00000 91 -5.0498 1.00000 92 -5.0142 1.00000 93 -5.0017 1.00000 94 -4.9814 1.00000 95 -4.9721 1.00000 96 -4.9378 1.00000 97 -4.9019 1.00000 98 -4.8787 1.00000 99 -4.8468 1.00000 100 -4.8187 1.00000 101 -4.7794 1.00000 102 -4.7751 1.00000 103 -4.7640 1.00000 104 -4.7406 1.00000 105 -4.7368 1.00000 106 -4.7107 1.00000 107 -4.6980 1.00000 108 -4.6690 1.00000 109 -4.6202 1.00000 110 -4.6108 1.00000 111 -4.5904 1.00000 112 -4.5888 1.00000 113 -4.5531 1.00000 114 -4.5385 1.00000 115 -4.5031 1.00000 116 -4.4895 1.00000 117 -4.4500 1.00000 118 -4.3711 1.00000 119 -4.3632 1.00000 120 -4.3583 1.00000 121 -4.3215 1.00000 122 -4.3106 1.00000 123 -4.2643 1.00000 124 -4.2389 1.00000 125 -4.2026 1.00000 126 -4.1617 1.00000 127 -4.1502 1.00000 128 -4.1455 1.00000 129 -4.1335 1.00000 130 -4.1217 1.00000 131 -4.1060 1.00000 132 -4.0489 1.00000 133 -4.0474 1.00000 134 -4.0401 1.00000 135 -4.0372 1.00000 136 -4.0312 1.00000 137 -3.9814 1.00000 138 -3.9799 1.00000 139 -3.9729 1.00000 140 -3.9620 1.00000 141 -3.9495 1.00000 142 -3.9297 1.00000 143 -3.9246 1.00000 144 -3.8897 1.00000 145 -3.8660 1.00000 146 -3.8473 1.00000 147 -3.7611 1.00000 148 -3.7520 1.00000 149 -3.7447 1.00000 150 -3.7416 1.00000 151 -3.7329 1.00000 152 -3.7289 1.00000 153 -3.7025 1.00000 154 -3.6640 1.00000 155 -3.6565 1.00000 156 -3.6393 1.00000 157 -3.6194 1.00000 158 -3.6159 1.00000 159 -3.5955 1.00000 160 -3.5868 1.00000 161 -3.5622 1.00000 162 -3.5492 1.00000 163 -3.5445 1.00000 164 -3.5352 1.00000 165 -3.5281 1.00000 166 -3.5213 1.00000 167 -3.5020 1.00000 168 -3.4914 1.00000 169 -3.4755 1.00000 170 -3.4316 1.00000 171 -3.4265 1.00000 172 -3.4133 1.00000 173 -3.4033 1.00000 174 -3.3893 1.00000 175 -3.3795 1.00000 176 -3.3697 1.00000 177 -3.3645 1.00000 178 -3.3537 1.00000 179 -3.3495 1.00000 180 -3.3367 1.00000 181 -3.3252 1.00000 182 -3.2751 1.00000 183 -3.2661 1.00000 184 -3.2491 1.00000 185 -3.2272 1.00000 186 -3.2196 1.00000 187 -3.2187 1.00000 188 -3.2033 1.00000 189 -3.1880 1.00000 190 -3.1821 1.00000 191 -3.1771 1.00000 192 -3.1657 1.00000 193 -3.1564 1.00000 194 -3.1486 1.00000 195 -3.1411 1.00000 196 -3.1357 1.00000 197 -3.1243 1.00000 198 -3.0986 1.00000 199 -3.0715 1.00000 200 -2.9803 1.00000 201 -2.9772 1.00000 202 -2.9630 1.00000 203 -2.8971 1.00000 204 -2.8916 1.00000 205 -2.8850 1.00000 206 -2.8635 1.00000 207 -2.8610 1.00000 208 -2.8521 1.00000 209 -2.8405 1.00000 210 -2.7722 1.00000 211 -2.7577 1.00000 212 -2.7512 1.00000 213 -2.7487 1.00000 214 -2.7392 1.00000 215 -2.6077 1.00000 216 -2.6024 1.00000 217 -2.5853 1.00000 218 -2.5806 1.00000 219 -2.5750 1.00000 220 -2.5359 1.00000 221 -2.4365 1.00000 222 -2.4252 1.00000 223 -2.4146 1.00000 224 -2.4090 1.00000 225 -2.4030 1.00000 226 -2.4002 1.00000 227 -2.3988 1.00000 228 -2.3960 1.00000 229 -2.3900 1.00000 230 -2.3837 1.00000 231 -2.3659 1.00000 232 -2.3449 1.00000 233 -2.3221 1.00000 234 -2.3097 1.00000 235 -2.3020 1.00000 236 -2.2928 1.00000 237 -2.2190 1.00000 238 -2.2104 1.00000 239 -2.2068 1.00000 240 -2.2010 1.00000 241 -2.1883 1.00000 242 -2.1491 1.00000 243 -2.1337 1.00000 244 -2.1176 1.00000 245 -2.0607 1.00000 246 -2.0335 1.00000 247 -2.0038 1.00000 248 -1.9983 1.00000 249 -1.9582 1.00000 250 -1.9501 1.00000 251 -1.9435 1.00000 252 -1.9300 1.00000 253 -1.8471 1.00000 254 -1.8413 1.00000 255 -1.8248 1.00000 256 -1.8136 1.00000 257 -1.7525 1.00000 258 -1.7448 1.00000 259 -1.6646 1.00000 260 -1.6459 1.00000 261 -1.6394 1.00000 262 -1.6218 1.00000 263 -1.6164 1.00000 264 -1.6028 1.00000 265 -1.5978 1.00000 266 -1.5647 1.00000 267 -1.5549 1.00000 268 -1.4657 1.00000 269 -1.4559 1.00000 270 -1.4406 1.00000 271 -1.4336 1.00000 272 -1.4305 1.00000 273 -1.4171 1.00000 274 -1.3765 1.00000 275 -1.3720 1.00000 276 -1.3548 1.00000 277 -1.3450 1.00000 278 -1.3407 1.00000 279 -1.3343 1.00000 280 -1.3298 1.00000 281 -1.3071 1.00000 282 -1.2970 1.00000 283 -1.2920 1.00000 284 -1.2655 1.00000 285 -1.2431 1.00000 286 -1.2334 1.00000 287 -1.2222 1.00000 288 -1.1915 1.00000 289 -1.1723 1.00000 290 -1.1400 1.00000 291 -1.1380 1.00000 292 -1.0914 1.00000 293 -1.0802 1.00000 294 -1.0767 1.00000 295 -1.0735 1.00000 296 -1.0582 1.00000 297 -1.0271 1.00000 298 -0.9213 1.00000 299 -0.9102 1.00000 300 -0.8878 1.00000 301 -0.8689 1.00000 302 -0.8560 1.00000 303 -0.8527 1.00000 304 -0.8268 1.00000 305 -0.8087 1.00000 306 -0.7905 1.00000 307 -0.7531 1.00000 308 -0.7382 1.00000 309 -0.7216 1.00000 310 -0.6821 1.00000 311 -0.6688 1.00000 312 -0.6681 1.00000 313 -0.6487 1.00000 314 -0.6201 1.00000 315 -0.6048 1.00000 316 -0.6018 1.00000 317 -0.5516 1.00000 318 -0.5475 1.00000 319 -0.5433 1.00000 320 -0.5353 1.00000 321 -0.4925 1.00000 322 -0.4843 1.00000 323 -0.4527 1.00000 324 -0.4434 1.00000 325 -0.4289 1.00000 326 -0.4209 1.00000 327 -0.4176 1.00000 328 -0.4067 1.00001 329 -0.4002 1.00001 330 -0.3714 1.00034 331 -0.3671 1.00053 332 -0.3575 1.00128 333 -0.3568 1.00136 334 -0.3404 1.00504 335 -0.3352 1.00722 336 -0.2920 1.03491 337 -0.2468 0.71413 338 -0.2259 0.37105 339 -0.2151 0.20874 340 -0.2083 0.12653 341 -0.1673 -0.03406 342 -0.1587 -0.02765 343 -0.1556 -0.02485 344 -0.1537 -0.02309 345 -0.1470 -0.01716 346 -0.1403 -0.01200 347 -0.1245 -0.00425 348 -0.1215 -0.00338 349 0.0037 -0.00000 350 0.0314 -0.00000 351 0.0382 -0.00000 352 0.0615 -0.00000 353 0.0755 -0.00000 354 0.0909 -0.00000 355 0.1064 -0.00000 356 0.1072 -0.00000 357 0.3045 -0.00000 358 0.4241 -0.00000 359 0.4352 -0.00000 360 0.4363 -0.00000 361 0.5366 -0.00000 362 0.5825 -0.00000 363 0.6126 -0.00000 364 0.6214 -0.00000 365 0.7119 -0.00000 366 1.2452 0.00000 367 1.3687 0.00000 368 1.3739 0.00000 369 1.4280 0.00000 370 1.5101 0.00000 371 1.5857 0.00000 372 1.6625 0.00000 373 1.7084 0.00000 374 1.7394 0.00000 375 1.7420 0.00000 376 1.8541 0.00000 377 1.9612 0.00000 378 2.0630 0.00000 379 2.0686 0.00000 380 2.2462 0.00000 381 2.2511 0.00000 382 2.7205 0.00000 383 2.7422 0.00000 384 2.7577 0.00000 385 2.7912 0.00000 386 2.9275 0.00000 387 3.0673 0.00000 388 3.2863 0.00000 389 3.2891 0.00000 390 3.3167 0.00000 391 3.3465 0.00000 392 3.7463 0.00000 393 3.8013 0.00000 394 3.8659 0.00000 395 3.9216 0.00000 396 4.0233 0.00000 397 4.0605 0.00000 398 4.0878 0.00000 399 4.2118 0.00000 400 4.2417 0.00000 401 4.6029 0.00000 402 4.8943 0.00000 403 5.0142 0.00000 404 5.0235 0.00000 405 5.1193 0.00000 406 5.2009 0.00000 407 5.2609 0.00000 408 5.3494 0.00000 409 5.4024 0.00000 410 5.4185 0.00000 411 5.4483 0.00000 412 5.4962 0.00000 413 5.6039 0.00000 414 5.6827 0.00000 415 5.7332 0.00000 416 5.7768 0.00000 417 5.8350 0.00000 418 5.8979 0.00000 419 5.9131 0.00000 420 5.9447 0.00000 421 5.9568 0.00000 422 5.9648 0.00000 423 5.9772 0.00000 424 5.9994 0.00000 425 6.0528 0.00000 426 6.1024 0.00000 427 6.1955 0.00000 428 6.2791 0.00000 429 6.3878 0.00000 430 6.4679 0.00000 431 6.5005 0.00000 432 6.6341 0.00000 433 6.6412 0.00000 434 6.6840 0.00000 435 6.7042 0.00000 436 6.7492 0.00000 437 6.7622 0.00000 438 6.7805 0.00000 439 6.8250 0.00000 440 6.8630 0.00000 441 6.8900 0.00000 442 6.9213 0.00000 443 6.9960 0.00000 444 7.1005 0.00000 445 7.1977 0.00000 446 7.2383 0.00000 447 7.3296 0.00000 448 7.4948 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0161 1.00000 2 -22.3513 1.00000 3 -21.5102 1.00000 4 -20.5169 1.00000 5 -10.3962 1.00000 6 -10.0567 1.00000 7 -9.5875 1.00000 8 -9.1504 1.00000 9 -9.1483 1.00000 10 -9.1449 1.00000 11 -7.8300 1.00000 12 -7.8003 1.00000 13 -7.7955 1.00000 14 -7.4650 1.00000 15 -7.4520 1.00000 16 -7.4443 1.00000 17 -7.3688 1.00000 18 -7.0122 1.00000 19 -6.9796 1.00000 20 -6.9770 1.00000 21 -6.9728 1.00000 22 -6.9696 1.00000 23 -6.9642 1.00000 24 -6.8405 1.00000 25 -6.6891 1.00000 26 -6.6840 1.00000 27 -6.6766 1.00000 28 -6.6728 1.00000 29 -6.6681 1.00000 30 -6.6560 1.00000 31 -6.6144 1.00000 32 -6.6099 1.00000 33 -6.6083 1.00000 34 -6.6069 1.00000 35 -6.6020 1.00000 36 -6.5975 1.00000 37 -6.4667 1.00000 38 -6.4641 1.00000 39 -6.4620 1.00000 40 -6.4592 1.00000 41 -6.4571 1.00000 42 -6.4466 1.00000 43 -6.4143 1.00000 44 -6.4120 1.00000 45 -6.4051 1.00000 46 -6.2863 1.00000 47 -6.2524 1.00000 48 -6.1721 1.00000 49 -6.1684 1.00000 50 -6.1641 1.00000 51 -6.1627 1.00000 52 -6.1584 1.00000 53 -6.1539 1.00000 54 -6.0494 1.00000 55 -6.0392 1.00000 56 -6.0331 1.00000 57 -6.0010 1.00000 58 -5.9612 1.00000 59 -5.9609 1.00000 60 -5.9588 1.00000 61 -5.9573 1.00000 62 -5.9560 1.00000 63 -5.7792 1.00000 64 -5.6905 1.00000 65 -5.6855 1.00000 66 -5.6623 1.00000 67 -5.6576 1.00000 68 -5.6567 1.00000 69 -5.6533 1.00000 70 -5.6514 1.00000 71 -5.6496 1.00000 72 -5.6428 1.00000 73 -5.6204 1.00000 74 -5.6162 1.00000 75 -5.5820 1.00000 76 -5.5238 1.00000 77 -5.5221 1.00000 78 -5.5181 1.00000 79 -5.5158 1.00000 80 -5.5142 1.00000 81 -5.5101 1.00000 82 -5.3960 1.00000 83 -5.3922 1.00000 84 -5.3731 1.00000 85 -5.1884 1.00000 86 -5.1711 1.00000 87 -5.1647 1.00000 88 -5.0878 1.00000 89 -5.0454 1.00000 90 -5.0406 1.00000 91 -5.0381 1.00000 92 -5.0367 1.00000 93 -5.0322 1.00000 94 -5.0234 1.00000 95 -5.0163 1.00000 96 -5.0138 1.00000 97 -5.0067 1.00000 98 -5.0008 1.00000 99 -4.8993 1.00000 100 -4.8921 1.00000 101 -4.8897 1.00000 102 -4.8145 1.00000 103 -4.7743 1.00000 104 -4.7058 1.00000 105 -4.7003 1.00000 106 -4.6978 1.00000 107 -4.6919 1.00000 108 -4.6846 1.00000 109 -4.6750 1.00000 110 -4.6422 1.00000 111 -4.5475 1.00000 112 -4.5456 1.00000 113 -4.5263 1.00000 114 -4.4197 1.00000 115 -4.4164 1.00000 116 -4.3984 1.00000 117 -4.3256 1.00000 118 -4.3202 1.00000 119 -4.3181 1.00000 120 -4.3150 1.00000 121 -4.3120 1.00000 122 -4.3089 1.00000 123 -4.3057 1.00000 124 -4.3032 1.00000 125 -4.2960 1.00000 126 -4.2924 1.00000 127 -4.2889 1.00000 128 -4.2833 1.00000 129 -4.2091 1.00000 130 -4.0382 1.00000 131 -4.0184 1.00000 132 -4.0120 1.00000 133 -3.9878 1.00000 134 -3.9862 1.00000 135 -3.9793 1.00000 136 -3.9748 1.00000 137 -3.9687 1.00000 138 -3.9495 1.00000 139 -3.9277 1.00000 140 -3.9197 1.00000 141 -3.8480 1.00000 142 -3.8440 1.00000 143 -3.8356 1.00000 144 -3.8314 1.00000 145 -3.8250 1.00000 146 -3.8222 1.00000 147 -3.7508 1.00000 148 -3.7462 1.00000 149 -3.7433 1.00000 150 -3.7406 1.00000 151 -3.7342 1.00000 152 -3.7328 1.00000 153 -3.7299 1.00000 154 -3.7166 1.00000 155 -3.7009 1.00000 156 -3.6721 1.00000 157 -3.6642 1.00000 158 -3.6592 1.00000 159 -3.6583 1.00000 160 -3.6458 1.00000 161 -3.6394 1.00000 162 -3.6037 1.00000 163 -3.5931 1.00000 164 -3.5827 1.00000 165 -3.5227 1.00000 166 -3.5187 1.00000 167 -3.4815 1.00000 168 -3.4592 1.00000 169 -3.4569 1.00000 170 -3.4521 1.00000 171 -3.4501 1.00000 172 -3.4443 1.00000 173 -3.4405 1.00000 174 -3.4381 1.00000 175 -3.4337 1.00000 176 -3.4256 1.00000 177 -3.4088 1.00000 178 -3.4053 1.00000 179 -3.3957 1.00000 180 -3.3623 1.00000 181 -3.3581 1.00000 182 -3.3533 1.00000 183 -3.3468 1.00000 184 -3.3049 1.00000 185 -3.2989 1.00000 186 -3.2873 1.00000 187 -3.2696 1.00000 188 -3.2669 1.00000 189 -3.2511 1.00000 190 -3.2180 1.00000 191 -3.2003 1.00000 192 -3.1426 1.00000 193 -3.1281 1.00000 194 -3.1205 1.00000 195 -3.1146 1.00000 196 -3.1035 1.00000 197 -3.0159 1.00000 198 -3.0112 1.00000 199 -3.0077 1.00000 200 -3.0021 1.00000 201 -2.9945 1.00000 202 -2.9750 1.00000 203 -2.9385 1.00000 204 -2.9286 1.00000 205 -2.9040 1.00000 206 -2.8574 1.00000 207 -2.8524 1.00000 208 -2.8263 1.00000 209 -2.8220 1.00000 210 -2.7315 1.00000 211 -2.7094 1.00000 212 -2.7057 1.00000 213 -2.4609 1.00000 214 -2.4521 1.00000 215 -2.4391 1.00000 216 -2.3823 1.00000 217 -2.3750 1.00000 218 -2.3733 1.00000 219 -2.3670 1.00000 220 -2.3623 1.00000 221 -2.3574 1.00000 222 -2.3356 1.00000 223 -2.3293 1.00000 224 -2.3195 1.00000 225 -2.3007 1.00000 226 -2.2797 1.00000 227 -2.2588 1.00000 228 -2.2506 1.00000 229 -2.2388 1.00000 230 -2.2268 1.00000 231 -2.2180 1.00000 232 -2.2140 1.00000 233 -2.2067 1.00000 234 -2.1988 1.00000 235 -2.1937 1.00000 236 -2.1832 1.00000 237 -2.1769 1.00000 238 -2.1733 1.00000 239 -2.1012 1.00000 240 -2.0924 1.00000 241 -2.0876 1.00000 242 -2.0812 1.00000 243 -2.0766 1.00000 244 -2.0731 1.00000 245 -2.0557 1.00000 246 -2.0449 1.00000 247 -1.9874 1.00000 248 -1.9545 1.00000 249 -1.9483 1.00000 250 -1.9426 1.00000 251 -1.9374 1.00000 252 -1.9354 1.00000 253 -1.9228 1.00000 254 -1.9173 1.00000 255 -1.8962 1.00000 256 -1.8884 1.00000 257 -1.8844 1.00000 258 -1.8685 1.00000 259 -1.8493 1.00000 260 -1.8463 1.00000 261 -1.8393 1.00000 262 -1.6209 1.00000 263 -1.6080 1.00000 264 -1.5845 1.00000 265 -1.5036 1.00000 266 -1.4984 1.00000 267 -1.4944 1.00000 268 -1.4510 1.00000 269 -1.4438 1.00000 270 -1.4381 1.00000 271 -1.4358 1.00000 272 -1.4326 1.00000 273 -1.4092 1.00000 274 -1.3401 1.00000 275 -1.3366 1.00000 276 -1.3196 1.00000 277 -1.2351 1.00000 278 -1.2264 1.00000 279 -1.2213 1.00000 280 -1.2171 1.00000 281 -1.2125 1.00000 282 -1.2082 1.00000 283 -1.2006 1.00000 284 -1.1947 1.00000 285 -1.1721 1.00000 286 -1.1116 1.00000 287 -1.0890 1.00000 288 -1.0811 1.00000 289 -1.0672 1.00000 290 -1.0654 1.00000 291 -1.0598 1.00000 292 -1.0563 1.00000 293 -1.0506 1.00000 294 -1.0494 1.00000 295 -1.0460 1.00000 296 -1.0421 1.00000 297 -1.0186 1.00000 298 -1.0107 1.00000 299 -1.0089 1.00000 300 -1.0038 1.00000 301 -0.9584 1.00000 302 -0.9488 1.00000 303 -0.9204 1.00000 304 -0.8475 1.00000 305 -0.7763 1.00000 306 -0.7687 1.00000 307 -0.7591 1.00000 308 -0.7519 1.00000 309 -0.7490 1.00000 310 -0.7039 1.00000 311 -0.6548 1.00000 312 -0.6492 1.00000 313 -0.6403 1.00000 314 -0.5820 1.00000 315 -0.5718 1.00000 316 -0.5694 1.00000 317 -0.5661 1.00000 318 -0.5613 1.00000 319 -0.5421 1.00000 320 -0.5371 1.00000 321 -0.5320 1.00000 322 -0.5139 1.00000 323 -0.4764 1.00000 324 -0.4700 1.00000 325 -0.4656 1.00000 326 -0.4622 1.00000 327 -0.4545 1.00000 328 -0.4461 1.00000 329 -0.4331 1.00000 330 -0.4255 1.00000 331 -0.4161 1.00000 332 -0.4108 1.00000 333 -0.4081 1.00000 334 -0.4060 1.00001 335 -0.4030 1.00001 336 -0.3964 1.00002 337 -0.3931 1.00003 338 -0.3900 1.00005 339 -0.3883 1.00005 340 -0.3668 1.00054 341 -0.3585 1.00117 342 -0.3555 1.00153 343 -0.2450 0.68599 344 -0.1289 -0.00582 345 -0.1220 -0.00350 346 -0.1195 -0.00288 347 -0.1127 -0.00165 348 -0.1095 -0.00124 349 -0.0913 -0.00021 350 -0.0682 -0.00001 351 -0.0669 -0.00001 352 -0.0317 -0.00000 353 0.2033 -0.00000 354 0.2059 -0.00000 355 0.2207 -0.00000 356 0.2245 -0.00000 357 0.2259 -0.00000 358 0.2318 -0.00000 359 0.4311 -0.00000 360 0.4400 -0.00000 361 0.4481 -0.00000 362 0.4527 -0.00000 363 0.4562 -0.00000 364 0.4572 -0.00000 365 0.5567 -0.00000 366 0.5760 -0.00000 367 0.6425 -0.00000 368 0.9648 -0.00000 369 0.9809 -0.00000 370 1.0856 -0.00000 371 1.4445 0.00000 372 1.4754 0.00000 373 1.4910 0.00000 374 1.5004 0.00000 375 1.5046 0.00000 376 1.6219 0.00000 377 1.6667 0.00000 378 2.4839 0.00000 379 2.5292 0.00000 380 2.5732 0.00000 381 2.6553 0.00000 382 2.6806 0.00000 383 2.8120 0.00000 384 3.0569 0.00000 385 3.0604 0.00000 386 3.0622 0.00000 387 3.5286 0.00000 388 3.5326 0.00000 389 3.5406 0.00000 390 3.7469 0.00000 391 3.7566 0.00000 392 3.7749 0.00000 393 3.7971 0.00000 394 3.8037 0.00000 395 3.9399 0.00000 396 3.9926 0.00000 397 4.0025 0.00000 398 4.0122 0.00000 399 4.4032 0.00000 400 4.4116 0.00000 401 4.4230 0.00000 402 4.6154 0.00000 403 4.6697 0.00000 404 4.7060 0.00000 405 4.7186 0.00000 406 4.8295 0.00000 407 4.9753 0.00000 408 5.2180 0.00000 409 5.3219 0.00000 410 5.3605 0.00000 411 5.4924 0.00000 412 5.5668 0.00000 413 5.7122 0.00000 414 5.7486 0.00000 415 5.7844 0.00000 416 5.8147 0.00000 417 5.8531 0.00000 418 5.8810 0.00000 419 5.9481 0.00000 420 5.9811 0.00000 421 6.0110 0.00000 422 6.0633 0.00000 423 6.1457 0.00000 424 6.2131 0.00000 425 6.2490 0.00000 426 6.3756 0.00000 427 6.4003 0.00000 428 6.4160 0.00000 429 6.4270 0.00000 430 6.4483 0.00000 431 6.4920 0.00000 432 6.5499 0.00000 433 6.5873 0.00000 434 6.5944 0.00000 435 6.6167 0.00000 436 6.6524 0.00000 437 6.7085 0.00000 438 6.7596 0.00000 439 6.8747 0.00000 440 6.9513 0.00000 441 6.9697 0.00000 442 7.0366 0.00000 443 7.3588 0.00000 444 7.5102 0.00000 445 7.5861 0.00000 446 7.7573 0.00000 447 7.8480 0.00000 448 8.0274 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 -6.703 0.000 -0.001 -0.012 -0.000 -6.800 0.000 -0.001 0.000 -6.588 -0.000 0.001 -0.012 0.000 -6.688 -0.000 -0.001 -0.000 -6.579 -0.000 0.001 -0.001 -0.000 -6.680 -0.012 0.001 -0.000 -6.589 0.000 -0.012 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.703 -0.000 -0.012 0.001 -6.800 0.000 -0.001 -0.012 -0.000 -6.881 0.000 -0.001 0.000 -6.688 -0.000 0.001 -0.012 0.000 -6.771 -0.000 -0.001 -0.000 -6.680 -0.000 0.001 -0.001 -0.000 -6.764 -0.012 0.001 -0.000 -6.689 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.800 -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 -6.703 0.000 -0.001 -0.012 -0.000 -6.800 0.000 -0.001 0.000 -6.588 -0.000 0.001 -0.012 0.000 -6.688 -0.000 -0.001 -0.000 -6.579 -0.000 0.001 -0.001 -0.000 -6.680 -0.012 0.001 -0.000 -6.589 0.000 -0.012 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.703 -0.000 -0.012 0.001 -6.800 0.000 -0.001 -0.012 -0.000 -6.881 0.000 -0.001 0.000 -6.688 -0.000 0.001 -0.012 0.000 -6.771 -0.000 -0.001 -0.000 -6.680 -0.000 0.001 -0.001 -0.000 -6.764 -0.012 0.001 -0.000 -6.689 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.800 -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 3.176 0.005 -0.006 -0.239 0.002 -2.137 -0.004 0.004 0.054 -0.002 0.001 -0.001 0.000 0.000 -0.051 -0.000 0.005 4.031 -0.002 0.010 -0.236 -0.004 -2.236 0.002 -0.007 0.060 0.001 -0.000 -0.270 0.001 0.000 0.016 -0.006 -0.002 4.373 -0.004 0.005 0.004 0.002 -2.791 0.001 -0.004 0.846 -0.138 -0.000 -0.334 0.000 -0.000 -0.239 0.010 -0.004 4.011 0.007 0.063 -0.007 0.001 -2.222 -0.005 -0.002 -0.000 0.000 0.000 -0.270 0.000 0.002 -0.236 0.005 0.007 3.174 -0.002 0.052 -0.004 -0.005 -2.137 -0.001 0.001 -0.050 -0.001 0.000 0.003 -2.137 -0.004 0.004 0.063 -0.002 2.732 0.003 -0.003 0.070 0.002 0.000 -0.000 -0.000 -0.000 0.050 -0.000 -0.004 -2.236 0.002 -0.007 0.052 0.003 2.269 -0.002 0.005 0.073 -0.001 0.000 0.256 -0.001 -0.000 -0.018 0.004 0.002 -2.791 0.001 -0.004 -0.003 -0.002 2.987 0.000 0.002 -0.733 0.095 -0.000 0.387 -0.000 0.000 0.054 -0.007 0.001 -2.222 -0.005 0.070 0.005 0.000 2.259 0.004 0.002 -0.000 0.000 0.000 0.256 -0.000 -0.002 0.060 -0.004 -0.005 -2.137 0.002 0.073 0.002 0.004 2.733 0.000 0.000 0.050 0.000 -0.000 -0.003 0.001 0.001 0.846 -0.002 -0.001 0.000 -0.001 -0.733 0.002 0.000 2.326 -0.472 -0.000 0.192 0.000 0.000 -0.001 -0.000 -0.138 -0.000 0.001 -0.000 0.000 0.095 -0.000 0.000 -0.472 0.119 -0.000 -0.069 0.000 0.000 0.000 -0.270 -0.000 0.000 -0.050 -0.000 0.256 -0.000 0.000 0.050 -0.000 -0.000 0.280 0.000 0.000 -0.014 0.000 0.001 -0.334 0.000 -0.001 -0.000 -0.001 0.387 0.000 0.000 0.192 -0.069 0.000 0.155 -0.000 0.000 -0.051 0.000 0.000 -0.270 0.000 0.050 -0.000 -0.000 0.256 -0.000 0.000 0.000 0.000 -0.000 0.281 -0.000 -0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 0.000 -0.000 -0.003 0.000 0.000 -0.014 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) -37.65290 E6 (eV) : -19.8937 E8 (eV) : -17.7592 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385269.34077384531.54276************ -188.69104 306.74120 135.17010 Hartree395454.50203394874.04195************ -71.41923 213.25792 174.30111 E(xc) -2990.96010 -2991.67050 -3010.59817 -0.48173 0.33774 -0.23599 Local ************************798762.32477 233.88920 -513.89710 -318.78302 n-local 309.94937 309.18919 247.16230 -0.40878 0.55423 -0.85093 augment 3336.01713 3337.41269 3449.70412 1.34192 -0.82690 0.56122 Kinetic 9854.11850 9860.34544 10170.83524 25.92701 -6.20577 10.84047 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62319 -39.56150 -26.56567 -0.00031 -0.01961 -0.03344 ------------------------------------------------------------------------------------- Total -64.81055 -65.49820 3.67378 0.15704 -0.05829 0.96951 in kB -33.57556 -33.93180 1.90322 0.08135 -0.03020 0.50226 external pressure = -21.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.475E+00 -.107E+00 0.286E+04 0.481E+00 0.109E+00 -.286E+04 -.138E-01 0.407E-02 -.107E+01 0.134E-02 0.383E-03 0.896E-02 -.176E+00 -.707E-01 0.286E+04 0.173E+00 0.826E-01 -.286E+04 0.157E-02 -.172E-01 -.106E+01 -.340E-03 0.896E-03 0.894E-02 -.356E+00 -.468E+00 0.286E+04 0.349E+00 0.466E+00 -.286E+04 0.118E-01 0.768E-02 -.107E+01 -.515E-04 0.153E-02 0.856E-02 -.115E+00 -.373E+00 0.287E+04 0.110E+00 0.379E+00 -.286E+04 0.273E-02 -.311E-02 -.112E+01 -.192E-03 0.114E-02 0.918E-02 -.603E+00 -.263E+00 0.286E+04 0.595E+00 0.237E+00 -.286E+04 0.773E-02 0.272E-01 -.108E+01 0.114E-02 -.368E-03 0.948E-02 -.146E+01 -.546E+00 0.286E+04 0.139E+01 0.521E+00 -.286E+04 0.670E-01 0.308E-01 -.111E+01 0.171E-02 -.727E-03 0.922E-02 -.761E+00 -.110E+00 0.287E+04 0.755E+00 0.103E+00 -.286E+04 0.375E-02 0.307E-02 -.112E+01 0.163E-02 -.156E-03 0.853E-02 -.120E+00 -.292E+00 0.286E+04 0.961E-01 0.311E+00 -.286E+04 0.217E-01 -.123E-01 -.108E+01 -.606E-03 -.247E-04 0.944E-02 0.134E+00 0.109E+01 0.286E+04 -.137E+00 -.103E+01 -.286E+04 -.985E-04 -.536E-01 -.112E+01 0.637E-03 -.590E-03 0.921E-02 0.328E+00 0.634E+00 0.286E+04 -.314E+00 -.599E+00 -.286E+04 -.172E-01 -.341E-01 -.109E+01 -.109E-03 -.258E-03 0.968E-02 0.139E+00 0.460E+00 0.286E+04 -.134E+00 -.450E+00 -.286E+04 -.299E-02 -.528E-02 -.113E+01 -.106E-03 -.870E-03 0.904E-02 0.492E+00 0.111E+00 0.286E+04 -.513E+00 -.912E-01 -.286E+04 0.210E-01 -.173E-01 -.110E+01 -.118E-02 0.111E-02 0.927E-02 0.685E+00 0.298E-01 0.287E+04 -.639E+00 -.509E-01 -.286E+04 -.444E-01 0.240E-01 -.110E+01 0.458E-03 -.127E-02 0.855E-02 0.593E+00 -.979E-01 0.287E+04 -.586E+00 0.753E-01 -.286E+04 -.660E-02 0.247E-01 -.109E+01 -.981E-03 0.144E-03 0.881E-02 0.860E+00 0.150E+00 0.286E+04 -.825E+00 -.146E+00 -.286E+04 -.366E-01 -.174E-02 -.109E+01 -.155E-02 -.879E-03 0.907E-02 0.760E+00 0.309E-01 0.287E+04 -.760E+00 -.260E-01 -.287E+04 -.355E-02 -.341E-02 -.101E+01 -.179E-02 -.459E-04 0.964E-02 0.295E+00 -.846E+00 0.105E+04 -.297E+00 0.828E+00 -.105E+04 0.547E-02 0.735E-02 -.394E+00 0.106E-02 -.590E-03 0.259E-01 -.119E+01 -.193E+00 0.106E+04 0.121E+01 0.196E+00 -.106E+04 -.140E-01 -.951E-02 -.374E+00 0.236E-02 -.171E-03 0.259E-01 -.179E+01 -.139E+01 0.105E+04 0.178E+01 0.140E+01 -.105E+04 0.880E-02 -.117E-01 -.369E+00 0.799E-03 0.109E-02 0.253E-01 0.366E+01 -.994E+00 0.105E+04 -.365E+01 0.982E+00 -.105E+04 0.671E-02 0.133E-02 -.326E+00 0.131E-04 -.606E-04 0.264E-01 -.381E+00 0.218E+01 0.105E+04 0.351E+00 -.216E+01 -.105E+04 0.272E-01 -.219E-01 -.386E+00 -.446E-03 -.206E-03 0.256E-01 0.248E+01 0.353E+01 0.105E+04 -.248E+01 -.351E+01 -.105E+04 0.482E-02 -.213E-01 -.333E+00 -.149E-02 0.372E-03 0.262E-01 0.582E+00 0.119E+00 0.105E+04 -.566E+00 -.855E-01 -.105E+04 -.793E-02 -.339E-01 -.377E+00 -.757E-03 0.126E-02 0.251E-01 0.606E+00 0.802E+00 0.105E+04 -.524E+00 -.748E+00 -.105E+04 -.492E-01 -.409E-01 -.410E+00 0.104E-02 -.187E-03 0.259E-01 -.285E+01 -.396E+00 0.106E+04 0.284E+01 0.422E+00 -.106E+04 0.123E-01 -.311E-01 -.391E+00 -.266E-03 0.224E-03 0.264E-01 -.419E+00 -.345E+01 0.106E+04 0.424E+00 0.343E+01 -.106E+04 -.260E-02 0.129E-01 -.408E+00 -.140E-02 0.129E-02 0.258E-01 0.331E+00 -.154E+01 0.106E+04 -.353E+00 0.153E+01 -.106E+04 0.171E-01 0.107E-02 -.331E+00 -.211E-02 0.408E-03 0.269E-01 0.178E+01 -.221E+01 0.106E+04 -.179E+01 0.215E+01 -.105E+04 0.808E-02 0.359E-01 -.405E+00 -.466E-03 -.357E-03 0.264E-01 -.253E+01 0.155E+01 0.106E+04 0.252E+01 -.153E+01 -.106E+04 0.157E-01 -.131E-01 -.421E+00 0.162E-02 -.967E-03 0.264E-01 -.158E+00 0.171E+01 0.105E+04 0.153E+00 -.169E+01 -.105E+04 0.496E-02 -.230E-01 -.395E+00 0.482E-03 -.145E-02 0.262E-01 -.737E+00 0.312E+01 0.106E+04 0.663E+00 -.308E+01 -.106E+04 0.520E-01 -.298E-01 -.407E+00 -.117E-02 -.476E-03 0.267E-01 -.186E+00 -.809E+00 0.105E+04 0.200E+00 0.825E+00 -.105E+04 -.212E-02 -.157E-01 -.394E+00 0.723E-03 -.152E-03 0.259E-01 0.509E+00 0.127E+02 -.758E+03 -.723E+00 -.126E+02 0.758E+03 0.227E+00 -.117E+00 0.156E+00 -.153E-02 0.530E-03 0.247E-01 0.110E+02 -.135E+02 -.772E+03 -.110E+02 0.133E+02 0.772E+03 0.216E-02 0.182E+00 0.217E+00 -.920E-03 -.171E-03 0.244E-01 0.162E+02 0.832E+01 -.785E+03 -.160E+02 -.817E+01 0.785E+03 -.259E+00 -.159E+00 0.105E+00 0.116E-04 0.637E-03 0.242E-01 0.680E+01 -.547E+01 -.779E+03 -.678E+01 0.547E+01 0.779E+03 -.252E-01 -.180E-02 0.458E+00 0.191E-02 -.396E-03 0.243E-01 -.268E+01 0.141E+02 -.774E+03 0.273E+01 -.141E+02 0.774E+03 -.480E-01 -.307E-01 0.540E+00 0.604E-04 -.337E-03 0.249E-01 -.687E+00 -.223E-01 -.787E+03 0.704E+00 0.246E-01 0.787E+03 -.136E-01 0.293E-02 0.479E+00 0.141E-02 0.992E-04 0.242E-01 0.404E+01 0.122E+02 -.777E+03 -.403E+01 -.122E+02 0.776E+03 -.411E-02 -.660E-02 0.455E+00 -.560E-03 0.126E-02 0.242E-01 0.478E+01 -.529E+01 -.780E+03 -.474E+01 0.529E+01 0.780E+03 -.458E-01 0.762E-02 0.535E+00 0.694E-03 -.987E-03 0.247E-01 -.105E+02 -.697E+01 -.778E+03 0.104E+02 0.696E+01 0.778E+03 0.843E-02 0.819E-03 0.469E+00 0.103E-02 -.342E-03 0.246E-01 -.134E+02 0.847E+01 -.756E+03 0.133E+02 -.853E+01 0.755E+03 -.126E-02 0.677E-01 0.546E+00 -.163E-03 -.766E-03 0.252E-01 -.725E+01 -.127E+02 -.751E+03 0.724E+01 0.127E+02 0.750E+03 0.219E-01 -.117E-01 0.431E+00 -.202E-02 -.249E-04 0.247E-01 -.253E+01 0.374E+01 -.777E+03 0.255E+01 -.378E+01 0.777E+03 -.303E-01 0.329E-01 0.542E+00 0.168E-02 -.773E-03 0.248E-01 -.503E+01 -.787E+01 -.783E+03 0.503E+01 0.786E+01 0.783E+03 -.227E-02 0.191E-01 0.469E+00 -.931E-03 0.115E-02 0.241E-01 0.245E+01 0.214E+01 -.782E+03 -.249E+01 -.211E+01 0.782E+03 0.395E-01 -.357E-01 0.533E+00 -.420E-03 0.748E-03 0.241E-01 0.875E+00 -.134E+02 -.773E+03 -.937E+00 0.134E+02 0.773E+03 0.625E-01 -.157E-01 0.551E+00 -.117E-02 0.235E-03 0.244E-01 -.388E+01 0.417E+01 -.790E+03 0.387E+01 -.417E+01 0.790E+03 0.122E-01 0.609E-02 0.392E+00 0.919E-03 -.847E-03 0.249E-01 -.403E+02 0.209E+02 -.243E+04 0.408E+02 -.209E+02 0.243E+04 -.533E+00 0.429E-01 0.103E+01 -.881E-03 -.386E-03 0.732E-02 0.405E+01 0.793E+02 -.256E+04 -.385E+01 -.797E+02 0.256E+04 -.202E+00 0.348E+00 0.980E+00 -.316E-03 0.329E-03 0.719E-02 0.590E+02 0.179E+02 -.244E+04 -.591E+02 -.180E+02 0.243E+04 0.748E-01 0.102E+00 0.207E+01 -.928E-03 0.279E-03 0.565E-02 -.321E+02 0.526E+02 -.260E+04 0.321E+02 -.526E+02 0.260E+04 -.389E-02 0.142E-01 0.692E+00 0.373E-03 -.666E-03 0.702E-02 0.107E+02 -.833E+02 -.253E+04 -.105E+02 0.837E+02 0.253E+04 -.194E+00 -.382E+00 0.815E+00 -.152E-02 0.151E-03 0.667E-02 0.489E+01 -.211E+02 -.263E+04 -.490E+01 0.211E+02 0.263E+04 0.124E-01 0.778E-02 0.928E+00 -.392E-04 -.314E-03 0.664E-02 0.425E+02 -.480E+02 -.259E+04 -.427E+02 0.482E+02 0.259E+04 0.140E+00 -.241E+00 0.742E+00 0.431E-03 -.343E-03 0.653E-02 0.132E+01 0.120E+02 -.263E+04 -.132E+01 -.120E+02 0.263E+04 -.299E-02 0.236E-01 0.944E+00 0.848E-03 -.282E-03 0.712E-02 0.329E+02 0.415E+02 -.260E+04 -.331E+02 -.418E+02 0.260E+04 0.198E+00 0.369E+00 0.121E+01 -.465E-03 0.105E-02 0.679E-02 0.368E+02 0.656E+01 -.260E+04 -.372E+02 -.654E+01 0.260E+04 0.382E+00 -.199E-01 0.106E+01 0.101E-02 -.209E-03 0.669E-02 -.594E+01 0.163E+02 -.263E+04 0.592E+01 -.163E+02 0.263E+04 0.110E-01 -.898E-03 0.972E+00 0.427E-03 -.182E-03 0.677E-02 -.527E+02 0.981E+01 -.258E+04 0.527E+02 -.980E+01 0.258E+04 -.440E-01 -.104E-01 0.824E+00 0.834E-03 -.912E-03 0.732E-02 -.543E+01 0.325E+01 -.263E+04 0.542E+01 -.332E+01 0.263E+04 0.609E-03 0.702E-01 0.984E+00 0.376E-03 0.838E-03 0.742E-02 -.443E+02 -.560E+02 -.257E+04 0.443E+02 0.559E+02 0.257E+04 0.106E-01 0.439E-01 0.549E+00 -.490E-03 -.160E-04 0.743E-02 -.709E+00 -.310E+02 -.262E+04 0.740E+00 0.310E+02 0.262E+04 -.285E-01 0.320E-01 0.959E+00 -.118E-02 0.869E-03 0.691E-02 -.102E+02 -.204E+02 -.262E+04 0.102E+02 0.204E+02 0.262E+04 0.377E-01 0.513E-03 0.977E+00 0.158E-02 -.241E-03 0.719E-02 -.473E+02 0.913E+02 -.278E+03 0.515E+02 -.986E+02 0.277E+03 -.396E+01 0.727E+01 0.867E+00 -.455E-04 -.352E-04 -.835E-03 -.485E+02 -.665E+02 -.252E+03 0.526E+02 0.724E+02 0.248E+03 -.388E+01 -.578E+01 0.414E+01 -.654E-04 -.294E-04 -.796E-03 -.341E+02 -.689E-01 -.316E+03 0.410E+02 0.527E+00 0.318E+03 -.687E+01 -.469E+00 -.192E+01 -.183E-03 -.165E-04 -.847E-03 0.563E+02 -.768E+02 -.326E+03 -.602E+02 0.839E+02 0.328E+03 0.385E+01 -.712E+01 -.171E+01 0.326E-05 -.974E-04 -.852E-03 0.153E+01 0.254E+02 -.170E+04 -.330E+02 -.186E+02 0.172E+04 0.310E+02 -.690E+01 -.217E+02 -.489E-03 -.159E-03 -.507E-02 0.142E+03 0.647E+02 -.186E+04 -.158E+03 -.102E+03 0.186E+04 0.159E+02 0.374E+02 0.596E+01 -.377E-03 -.243E-05 -.509E-02 -.316E+03 0.274E+02 -.142E+04 0.364E+03 -.286E+02 0.141E+04 -.479E+02 0.134E+01 0.105E+02 -.105E-03 -.140E-03 -.457E-02 0.133E+03 -.240E+03 -.141E+04 -.154E+03 0.281E+03 0.142E+04 0.214E+02 -.412E+02 -.165E+02 -.723E-04 -.154E-03 -.451E-02 0.989E+02 0.180E+03 -.145E+04 -.103E+03 -.187E+03 0.145E+04 0.450E+01 0.779E+01 -.140E+01 -.114E-03 -.144E-03 -.468E-02 ----------------------------------------------------------------------------------------------- -.139E+02 0.759E+01 0.217E+02 -.242E-12 -.284E-13 0.241E-10 0.139E+02 -.759E+01 -.227E+02 -.141E-02 -.759E-03 0.104E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08787 6.40202 29.04005 -0.006421 0.006492 -0.072347 9.70228 8.80186 29.03996 -0.000873 -0.004347 -0.075695 8.31676 6.40197 29.04036 0.005011 0.007648 -0.071863 6.93053 8.80218 29.03857 -0.003216 0.004354 -0.096472 12.47333 4.00097 29.03988 0.000538 0.000267 -0.053915 11.08675 1.60029 29.03809 -0.002352 0.004946 -0.087559 9.70220 4.00119 29.03855 -0.000094 -0.003621 -0.092329 2.77236 1.60070 29.03979 -0.002843 0.006713 -0.059939 15.24572 8.80342 29.03877 -0.002480 0.005372 -0.085283 13.85974 6.40272 29.04015 -0.003558 0.000948 -0.053679 12.47414 8.80229 29.03857 0.001391 0.003981 -0.087913 5.54488 6.40250 29.04057 -0.000819 0.003757 -0.057790 8.31760 1.60039 29.03831 0.002984 0.001587 -0.089192 6.93138 4.00117 29.04042 -0.000340 0.002143 -0.060438 5.54547 1.60048 29.04006 -0.002694 0.001369 -0.056736 4.15884 4.00141 29.03864 -0.005476 0.001528 -0.065130 12.47367 7.20015 2.27291 0.004168 -0.011091 -0.003155 11.08903 4.80183 2.27245 0.009163 -0.006067 -0.008651 9.70243 7.20117 2.27581 0.003425 -0.004799 0.020449 2.77579 4.79863 2.27954 0.010397 -0.011062 0.043341 5.54364 0.00022 2.27251 -0.003728 -0.003374 -0.006203 4.15758 2.40378 2.27828 -0.003156 0.003073 0.035750 2.77409 0.00059 2.27189 0.007199 0.001358 -0.014087 1.39223 2.40342 2.27588 0.033167 0.013186 0.016510 8.31675 4.80219 2.27227 0.001298 -0.005496 -0.011807 6.93142 7.20134 2.27262 0.000762 -0.003643 -0.002798 5.54138 4.79922 2.27761 -0.007136 -0.009722 0.021763 4.15871 7.19676 2.27460 0.000345 -0.029531 0.004457 9.70348 2.39912 2.27246 0.010288 -0.000280 -0.004821 8.31745 0.00114 2.27260 -0.000229 -0.002741 -0.010177 6.92667 2.40242 2.27402 -0.023003 0.007900 -0.001302 0.00104 0.00128 2.27198 0.012436 0.000461 -0.018671 5.53563 3.19875 4.53597 0.011122 -0.002604 0.077059 4.16114 5.58860 4.54240 0.004971 0.011943 0.082559 2.78584 3.20211 4.54904 -0.008376 -0.007923 0.081110 12.47485 5.59704 4.52444 -0.005377 0.000956 0.078257 6.93676 0.79695 4.51810 0.002234 0.001857 0.061404 11.09285 7.99682 4.52195 0.004771 0.005116 0.060118 4.16037 0.79189 4.52185 -0.000323 -0.002877 0.075086 13.86525 7.99737 4.51745 0.002152 0.003070 0.059085 9.70394 5.59326 4.52552 -0.001689 -0.007409 0.061474 8.32254 3.18977 4.51265 -0.006423 0.001619 0.061137 6.93487 5.59976 4.51929 0.005640 -0.000186 0.071074 11.09298 3.19340 4.51780 -0.005068 -0.001902 0.065768 8.31659 7.99652 4.52354 -0.007868 0.002546 0.059599 1.38690 0.79777 4.51708 -0.001495 -0.002583 0.061423 5.54312 8.00003 4.51555 -0.000380 0.000242 0.056221 9.70491 0.79507 4.52840 0.001732 0.001086 0.052098 6.95859 3.98687 6.78397 -0.007020 -0.008826 -0.059194 5.55779 1.56586 6.81177 -0.003139 0.005534 0.008046 4.16199 3.98110 6.87530 -0.010622 0.002172 -0.021496 8.32446 1.58514 6.83200 -0.002067 -0.000931 0.003599 5.56020 6.40761 6.81148 -0.010611 -0.005610 0.010795 15.24987 8.79146 6.82497 0.001475 0.002542 -0.001986 13.85305 6.40415 6.81841 0.005109 -0.005217 0.005497 12.48001 8.78777 6.82187 -0.001854 0.001430 -0.002270 2.76799 1.56718 6.81374 0.004391 0.009102 0.011152 12.45700 3.99092 6.81770 0.006781 -0.001971 0.003451 11.09033 1.58738 6.82443 -0.003282 -0.001147 0.003659 9.70969 3.98832 6.82676 0.001480 0.002875 0.001502 9.70643 8.78258 6.82302 -0.004410 0.000795 -0.004144 8.32450 6.39089 6.83649 -0.000850 0.000327 0.011859 6.93427 8.78823 6.82135 0.001083 -0.001773 -0.004705 11.08834 6.39092 6.82561 -0.000999 -0.001527 -0.004481 7.21345 3.37610 9.62017 0.197537 0.000992 -0.210644 7.22035 4.90373 9.22226 0.235739 0.066892 -0.289440 5.16943 4.13582 9.38914 0.000280 -0.009396 -0.149129 3.77570 4.89249 9.32503 -0.069226 0.007517 0.015143 6.73364 4.22022 9.73273 -0.469059 -0.077988 -0.291917 4.20625 4.03943 9.11870 -0.305595 -0.000438 0.020976 8.47001 4.49474 11.73875 -0.164657 0.108242 0.348938 6.44537 5.74670 12.51329 0.162697 -0.231578 -0.342770 7.04519 4.50267 12.04809 0.407039 0.153721 0.979769 ----------------------------------------------------------------------------------- total drift: -0.000244 0.000269 0.003500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3880903858 eV energy without entropy= -455.3899729417 energy(sigma->0) = -455.38871790 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.215 7.203 7.794 4 0.376 0.215 7.203 7.794 5 0.375 0.215 7.203 7.793 6 0.376 0.214 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.375 0.215 7.203 7.793 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.794 12 0.375 0.215 7.203 7.793 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.204 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.275 7.197 7.838 33 0.366 0.275 7.197 7.838 34 0.366 0.274 7.197 7.836 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.366 0.274 7.199 7.839 38 0.366 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 0.273 7.199 7.837 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 7.839 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 0.223 7.215 7.816 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.167 7.761 52 0.376 0.216 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.797 59 0.376 0.215 7.202 7.792 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 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.157 0.619 0.352 2.128 66 1.148 0.632 0.348 2.128 67 1.140 0.738 0.339 2.217 68 1.170 0.624 0.350 2.143 69 0.147 0.645 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.624 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.524 0.692 0.109 1.325 -------------------------------------------------- tot 29.46 21.53 462.35 513.33 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): 6036.999 User time (sec): 4897.599 System time (sec): 1139.400 Elapsed time (sec): 6042.737 Maximum memory used (kb): 220764. Average memory used (kb): N/A Minor page faults: 223832 Major page faults: 0 Voluntary context switches: 3791