vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 15:57:39 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 5 2.77 2 2.77 10 2.77 7 2.77 11 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 8 2.77 4 2.77 1 2.77 15 2.77 3 2.77 11 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 1 2.77 4 2.77 2 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77 32 2.77 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 18 2.77 25 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 2 2.77 30 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 2.77 27 2.77 22 2.77 20 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.77 7 2.77 5 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.77 1 2.77 2 2.77 41 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 27 2.77 24 2.77 39 2.77 31 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.77 4 2.77 8 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77 14 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 24 2.77 25 2.77 31 2.77 13 2.77 6 2.77 7 2.77 48 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.80 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.80 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 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 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.593 0.431- 73 0.398 0.476 0.409- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666675760 0.666675460 0.999975750 0.416676040 0.916675070 0.999975800 0.416676760 0.666674870 0.999976560 0.166677090 0.916674340 0.999974470 0.916672210 0.416672880 0.999973000 0.916670340 0.166668600 0.999972410 0.666675140 0.416675650 0.999973980 0.166675030 0.166670910 0.999973390 0.916672230 0.916683840 0.999973880 0.916672090 0.666682680 0.999973830 0.666676160 0.916675440 0.999973590 0.166674960 0.666680280 0.999975350 0.666685420 0.166670510 0.999973210 0.416682180 0.416673750 0.999975050 0.416683490 0.166671120 0.999973850 0.166677270 0.416675480 0.999971630 0.750006320 0.749996570 0.077923460 0.750005680 0.500011320 0.077922960 0.500008010 0.750001550 0.077927820 0.000031410 0.499987430 0.077935440 0.500001900 0.000002430 0.077922720 0.249988900 0.250026180 0.077933190 0.250012630 0.000003320 0.077922040 0.000022530 0.250017990 0.077928560 0.500004100 0.500013700 0.077922670 0.250014020 0.750002330 0.077922680 0.249992860 0.499991440 0.077932890 0.000018950 0.749978010 0.077926820 0.750018000 0.249989860 0.077922350 0.750011000 0.000010640 0.077923020 0.499984850 0.250012330 0.077925970 0.999997750 0.000010230 0.077922450 0.332592870 0.333077420 0.156105450 0.084181140 0.582044090 0.156305260 0.084448370 0.333475500 0.156593760 0.833602160 0.582911410 0.155678940 0.584096760 0.082934560 0.155451560 0.584007370 0.832784810 0.155601240 0.333945360 0.082369410 0.155591840 0.834028810 0.832901340 0.155420900 0.583878380 0.582542960 0.155720530 0.584536870 0.332152870 0.155238610 0.333795800 0.583267680 0.155467730 0.834177990 0.332562390 0.155443020 0.333685840 0.832764600 0.155649500 0.083485090 0.083035270 0.155426950 0.083277370 0.833200970 0.155342870 0.833866700 0.082744770 0.155816920 0.419984080 0.415132220 0.233411820 0.419707090 0.162984230 0.234516740 0.167839100 0.414677090 0.237012210 0.668181030 0.165052280 0.235222450 0.167675050 0.667501070 0.234449920 0.917559120 0.915583210 0.234992260 0.915783950 0.667085850 0.234747210 0.667929610 0.915239810 0.234896250 0.167939630 0.163105010 0.234609500 0.915524760 0.415641770 0.234752750 0.917558420 0.165330040 0.234975580 0.668017150 0.415342410 0.235055350 0.418048890 0.914681620 0.234936210 0.417938600 0.665629060 0.235343500 0.167679040 0.915291190 0.234873250 0.667209300 0.665602090 0.235023690 0.474706360 0.352830100 0.330759400 0.396182940 0.509099200 0.318572770 0.252073860 0.431217260 0.323280610 0.086025540 0.511056810 0.320818360 0.391218880 0.440823820 0.338787570 0.169310830 0.422013990 0.313785170 0.531571160 0.464632600 0.403825420 0.284239830 0.593359540 0.430600260 0.397712020 0.475780880 0.409277240 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667576 0.66667546 0.99997575 0.41667604 0.91667507 0.99997580 0.41667676 0.66667487 0.99997656 0.16667709 0.91667434 0.99997447 0.91667221 0.41667288 0.99997300 0.91667034 0.16666860 0.99997241 0.66667514 0.41667565 0.99997398 0.16667503 0.16667091 0.99997339 0.91667223 0.91668384 0.99997388 0.91667209 0.66668268 0.99997383 0.66667616 0.91667544 0.99997359 0.16667496 0.66668028 0.99997535 0.66668542 0.16667051 0.99997321 0.41668218 0.41667375 0.99997505 0.41668349 0.16667112 0.99997385 0.16667727 0.41667548 0.99997163 0.75000632 0.74999657 0.07792346 0.75000568 0.50001132 0.07792296 0.50000801 0.75000155 0.07792782 0.00003141 0.49998743 0.07793544 0.50000190 0.00000243 0.07792272 0.24998890 0.25002618 0.07793319 0.25001263 0.00000332 0.07792204 0.00002253 0.25001799 0.07792856 0.50000410 0.50001370 0.07792267 0.25001402 0.75000233 0.07792268 0.24999286 0.49999144 0.07793289 0.00001895 0.74997801 0.07792682 0.75001800 0.24998986 0.07792235 0.75001100 0.00001064 0.07792302 0.49998485 0.25001233 0.07792597 0.99999775 0.00001023 0.07792245 0.33259287 0.33307742 0.15610545 0.08418114 0.58204409 0.15630526 0.08444837 0.33347550 0.15659376 0.83360216 0.58291141 0.15567894 0.58409676 0.08293456 0.15545156 0.58400737 0.83278481 0.15560124 0.33394536 0.08236941 0.15559184 0.83402881 0.83290134 0.15542090 0.58387838 0.58254296 0.15572053 0.58453687 0.33215287 0.15523861 0.33379580 0.58326768 0.15546773 0.83417799 0.33256239 0.15544302 0.33368584 0.83276460 0.15564950 0.08348509 0.08303527 0.15542695 0.08327737 0.83320097 0.15534287 0.83386670 0.08274477 0.15581692 0.41998408 0.41513222 0.23341182 0.41970709 0.16298423 0.23451674 0.16783910 0.41467709 0.23701221 0.66818103 0.16505228 0.23522245 0.16767505 0.66750107 0.23444992 0.91755912 0.91558321 0.23499226 0.91578395 0.66708585 0.23474721 0.66792961 0.91523981 0.23489625 0.16793963 0.16310501 0.23460950 0.91552476 0.41564177 0.23475275 0.91755842 0.16533004 0.23497558 0.66801715 0.41534241 0.23505535 0.41804889 0.91468162 0.23493621 0.41793860 0.66562906 0.23534350 0.16767904 0.91529119 0.23487325 0.66720930 0.66560209 0.23502369 0.47470636 0.35283010 0.33075940 0.39618294 0.50909920 0.31857277 0.25207386 0.43121726 0.32328061 0.08602554 0.51105681 0.32081836 0.39121888 0.44082382 0.33878757 0.16931083 0.42201399 0.31378517 0.53157116 0.46463260 0.40382542 0.28423983 0.59335954 0.43060026 0.39771202 0.47578088 0.40927724 position of ions in cartesian coordinates (Angst): 11.08704956 6.40110913 29.05170549 9.70118800 8.80148965 29.05170694 8.31533238 6.40110346 29.05172902 6.92947060 8.80148264 29.05166830 12.47285840 4.00070010 29.05162559 11.08695144 1.60027474 29.05160845 9.70118124 4.00072669 29.05165407 2.77184125 1.60029692 29.05163693 15.24464438 8.80157385 29.05165116 13.85877390 6.40117845 29.05164971 12.47291639 8.80149320 29.05164274 5.54361741 6.40115541 29.05169387 8.31540422 1.60029308 29.05163170 6.92952376 4.00070845 29.05168515 5.54366121 1.60029893 29.05165029 4.15775391 4.00072506 29.05158579 12.47281356 7.20111985 2.26386431 11.08702573 4.80087721 2.26384978 9.70113490 7.20116767 2.26399098 2.77200356 4.80064783 2.26421236 5.54348454 0.00002333 2.26384281 4.15760956 2.40063563 2.26414699 2.77188343 0.00003188 2.26382305 1.38621201 2.40055699 2.26401248 8.31529640 4.80090007 2.26384136 6.92948085 7.20117516 2.26384165 5.54332339 4.80068634 2.26413827 4.15767570 7.20094165 2.26396193 9.70118085 2.40028690 2.26383206 8.31535594 0.00010216 2.26385153 6.92921288 2.40050265 2.26393723 11.08693176 0.00009822 2.26383497 5.53382191 3.19805519 4.53523954 4.15984019 5.58851789 4.54104450 2.78487539 3.20187737 4.54942612 12.47340404 5.59684550 4.52284839 6.93556596 0.79629925 4.51624246 11.09133227 7.99601421 4.52059102 4.15902952 0.79087294 4.52031793 13.86394095 7.99713308 4.51535171 9.70269898 5.59330781 4.52405668 8.32197465 3.18917809 4.51005575 6.93407588 5.60026624 4.51671224 11.09199094 3.19311011 4.51599435 8.31593046 7.99582016 4.52199309 1.38589271 0.79726622 4.51552748 5.54209579 8.00000998 4.51308475 9.70368821 0.79447697 4.52685705 6.95758620 3.98590739 6.78117590 5.55674547 1.56489912 6.81327648 4.15955703 3.98153744 6.88577590 8.32301532 1.58475558 6.83377906 5.55925532 6.40903625 6.81133520 15.24837595 8.79100611 6.82709149 13.85116213 6.40504950 6.81997219 12.47885492 8.78770895 6.82430216 2.76609435 1.56605880 6.81597139 12.45442083 3.99079985 6.82013314 11.08937726 1.58742250 6.82660689 9.70866922 3.98792554 6.82892440 9.70535806 8.78234946 6.82546310 8.32352488 6.39106208 6.83729586 6.93291170 8.78820227 6.82363396 11.08701469 6.39080313 6.82800460 7.21891796 3.38771128 9.60935770 7.21460660 4.88813483 9.25530673 5.18514900 4.14034850 9.39208083 3.78677443 4.90693090 9.32054653 6.78108941 4.23258624 9.84259539 4.21654569 4.05198296 9.11621541 8.46914388 4.46118712 11.73210167 6.44059751 5.69716361 12.50997530 7.04686091 4.56822775 11.89049018 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4762 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4225344E+04 (-0.2538900E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.009428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793001 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400533.87599102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65995931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00093648 eigenvalues EBANDS = 2457.03360536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.34424069 eV energy without entropy = 4225.34330421 energy(sigma->0) = 4225.34392853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329469E+04 (-0.3930752E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.009428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793001 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400533.87599102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65995931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00081702 eigenvalues EBANDS = -1872.43354233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.12466050 eV energy without entropy = -104.12384348 energy(sigma->0) = -104.12438816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3217714E+03 (-0.3012764E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.009428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793001 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400533.87599102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65995931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01413620 eigenvalues EBANDS = -2194.21988897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.89605391 eV energy without entropy = -425.91019011 energy(sigma->0) = -425.90076598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8481442E+01 (-0.8376521E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.009428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793001 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400533.87599102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65995931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01785211 eigenvalues EBANDS = -2202.70504705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37749609 eV energy without entropy = -434.39534820 energy(sigma->0) = -434.38344679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2859943E+00 (-0.2852458E+00) number of electron 674.0000014 magnetization 69.8022559 augmentation part 188.7278514 magnetization 54.5218233 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.009428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10237E+02 rms(broyden)= 0.10237E+02 rms(prec ) = 0.10301E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793001 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400533.87599102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65995931 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01791607 eigenvalues EBANDS = -2202.99110535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.66349042 eV energy without entropy = -434.68140650 energy(sigma->0) = -434.66946245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.5544315E+02 (-0.1093728E+02) number of electron 674.0000015 magnetization 66.4300463 augmentation part 198.5761038 magnetization 48.7037726 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.295431 electrons x Angstroem Tr[quadrupol] -14397.920388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002553 eV added-field ion interaction 5.353327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69473E+01 rms(broyden)= 0.69471E+01 rms(prec ) = 0.72103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 1.0563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00295340 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399797.42569818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.09755798 PAW double counting = 52303.20992090 -50594.80542177 entropy T*S EENTRO = 0.00701945 eigenvalues EBANDS = -2807.33255240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.22034377 eV energy without entropy = -379.22736321 energy(sigma->0) = -379.22268358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.2470681E+03 (-0.2664501E+02) number of electron 674.0000014 magnetization 64.4418270 augmentation part 188.4141739 magnetization 46.7899369 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.270800 electrons x Angstroem Tr[quadrupol] -14414.119333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.533614 eV added-field ion interaction -90.131096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11824E+02 rms(broyden)= 0.11824E+02 rms(prec ) = 0.14889E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7762 1.2987 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.98747028 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400553.08467552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.12781023 PAW double counting = 57613.69165833 -55950.64863583 entropy T*S EENTRO = -0.00757263 eigenvalues EBANDS = -2144.38033362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -626.28840191 eV energy without entropy = -626.28082928 energy(sigma->0) = -626.28587770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) : 0.1050808E+03 (-0.1157497E+02) number of electron 674.0000016 magnetization 62.5086257 augmentation part 198.2362158 magnetization 48.6094168 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.643561 electrons x Angstroem Tr[quadrupol] -14415.419875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.388383 eV added-field ion interaction 131.249101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91905E+01 rms(broyden)= 0.91897E+01 rms(prec ) = 0.11081E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7243 1.5906 0.4083 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1484.51289711 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400168.36939041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64083905 PAW double counting = 60128.24967329 -58493.91540253 entropy T*S EENTRO = 0.00689177 eigenvalues EBANDS = -2618.35899704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.20761192 eV energy without entropy = -521.21450370 energy(sigma->0) = -521.20990918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.1304431E+03 (-0.5515370E+01) number of electron 674.0000015 magnetization 60.1441990 augmentation part 201.7730918 magnetization 46.8785549 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.273259 electrons x Angstroem Tr[quadrupol] -14399.639603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002185 eV added-field ion interaction -9.028076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42180E+01 rms(broyden)= 0.42169E+01 rms(prec ) = 0.53798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7598 1.8645 0.6006 0.4364 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62191966 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399795.07633263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.69115709 PAW double counting = 61954.49730273 -60339.25003461 entropy T*S EENTRO = -0.03426477 eigenvalues EBANDS = -2705.24016064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.76453632 eV energy without entropy = -390.73027155 energy(sigma->0) = -390.75311473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10097 total energy-change (2. order) : 0.7746589E+01 (-0.2555663E+01) number of electron 674.0000015 magnetization 58.7303262 augmentation part 200.9140724 magnetization 41.0627422 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.126907 electrons x Angstroem Tr[quadrupol] -14412.866906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction 2.678257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34885E+01 rms(broyden)= 0.34883E+01 rms(prec ) = 0.42861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.0330 0.7204 0.3983 0.3983 0.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32996597 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400155.44526227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16585131 PAW double counting = 62265.86162342 -60643.46559671 entropy T*S EENTRO = -0.00361521 eigenvalues EBANDS = -2355.48679030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01794694 eV energy without entropy = -383.01433173 energy(sigma->0) = -383.01674187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9972 total energy-change (2. order) : 0.4667556E+01 (-0.1025478E+01) number of electron 674.0000015 magnetization 57.2279523 augmentation part 200.9705550 magnetization 40.0497700 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.581384 electrons x Angstroem Tr[quadrupol] -14408.122123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009889 eV added-field ion interaction -10.534916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19790E+01 rms(broyden)= 0.19788E+01 rms(prec ) = 0.23512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.0642 0.6703 0.6703 0.1338 0.3427 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10737543 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400066.75471954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.65586682 PAW double counting = 62720.60810272 -61101.89972513 entropy T*S EENTRO = -0.00036088 eigenvalues EBANDS = -2422.09280725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35039099 eV energy without entropy = -378.35003010 energy(sigma->0) = -378.35027069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10056 total energy-change (2. order) :-0.1312229E+01 (-0.3044277E+00) number of electron 674.0000015 magnetization 56.1557742 augmentation part 200.7538566 magnetization 39.3795827 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.342895 electrons x Angstroem Tr[quadrupol] -14410.184299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003440 eV added-field ion interaction 10.305676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19067E+01 rms(broyden)= 0.19065E+01 rms(prec ) = 0.24149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.0556 0.7258 0.7258 0.4778 0.4118 0.1329 0.2307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.95441635 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400116.37742941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.61218156 PAW double counting = 62895.83357104 -61277.27360140 entropy T*S EENTRO = 0.01231401 eigenvalues EBANDS = -2393.44994923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.66262023 eV energy without entropy = -379.67493424 energy(sigma->0) = -379.66672490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.1034420E+01 (-0.1334475E+00) number of electron 674.0000015 magnetization 54.7887959 augmentation part 200.7706166 magnetization 38.5700392 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.258556 electrons x Angstroem Tr[quadrupol] -14407.287980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001956 eV added-field ion interaction 6.228022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11627E+01 rms(broyden)= 0.11627E+01 rms(prec ) = 0.12247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 2.0506 0.8283 0.8283 0.5255 0.3582 0.3582 0.1331 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87824562 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400057.13643952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.29521135 PAW double counting = 62872.74180147 -61254.04284230 entropy T*S EENTRO = -0.00733619 eigenvalues EBANDS = -2447.38271720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.62819993 eV energy without entropy = -378.62086374 energy(sigma->0) = -378.62575453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.2535579E+01 (-0.7293030E-01) number of electron 674.0000015 magnetization 51.9765437 augmentation part 200.8264897 magnetization 35.9659527 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.313367 electrons x Angstroem Tr[quadrupol] -14405.773401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002873 eV added-field ion interaction 8.483243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98976E+00 rms(broyden)= 0.98973E+00 rms(prec ) = 0.10324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.0575 1.0828 1.0828 0.6392 0.4454 0.4454 0.1330 0.2353 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13255039 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400025.90557019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.25257902 PAW double counting = 62846.42843810 -61227.41305892 entropy T*S EENTRO = -0.00204012 eigenvalues EBANDS = -2481.68255410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.16377897 eV energy without entropy = -381.16173885 energy(sigma->0) = -381.16309893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.4563968E+01 (-0.6674637E-01) number of electron 674.0000015 magnetization 49.5991504 augmentation part 200.8598337 magnetization 34.0560098 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.377003 electrons x Angstroem Tr[quadrupol] -14404.532385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004158 eV added-field ion interaction 11.330802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11860E+01 rms(broyden)= 0.11859E+01 rms(prec ) = 0.14021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6969 2.0002 1.3304 0.8136 0.8136 0.5319 0.5319 0.3568 0.1330 0.2503 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97882366 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400010.44660396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55166816 PAW double counting = 62890.42259666 -61271.41375962 entropy T*S EENTRO = -0.01419713 eigenvalues EBANDS = -2501.83215119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.72774656 eV energy without entropy = -385.71354944 energy(sigma->0) = -385.72301419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.1767879E+01 (-0.7501294E-01) number of electron 674.0000015 magnetization 46.3800947 augmentation part 200.5526679 magnetization 31.1349935 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.466266 electrons x Angstroem Tr[quadrupol] -14405.180215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006360 eV added-field ion interaction 14.013602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90059E+00 rms(broyden)= 0.90057E+00 rms(prec ) = 0.10297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 1.9367 1.9367 0.8272 0.8272 0.7124 0.5509 0.3870 0.3396 0.1330 0.2276 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.65942147 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400043.28265093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68312971 PAW double counting = 62897.80276386 -61277.98381539 entropy T*S EENTRO = -0.00333894 eigenvalues EBANDS = -2473.39701180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.49562517 eV energy without entropy = -387.49228623 energy(sigma->0) = -387.49451219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.4650162E+01 (-0.1389059E+00) number of electron 674.0000015 magnetization 43.1884912 augmentation part 200.2016744 magnetization 28.9198275 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.505792 electrons x Angstroem Tr[quadrupol] -14406.490225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007484 eV added-field ion interaction 16.710640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62559E+00 rms(broyden)= 0.62556E+00 rms(prec ) = 0.64968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 2.1423 2.1423 0.9017 0.9017 0.7983 0.4619 0.4619 0.4740 0.1330 0.2940 0.2308 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.35533522 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400091.27026682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.53741639 PAW double counting = 62827.21018866 -61206.00956345 entropy T*S EENTRO = -0.00982990 eigenvalues EBANDS = -2430.98494405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.14578711 eV energy without entropy = -392.13595721 energy(sigma->0) = -392.14251047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11527 total energy-change (2. order) :-0.4197915E+01 (-0.1027067E+00) number of electron 674.0000015 magnetization 38.6954819 augmentation part 200.1085554 magnetization 25.5291603 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.471658 electrons x Angstroem Tr[quadrupol] -14407.659163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006508 eV added-field ion interaction 22.619203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64149E+00 rms(broyden)= 0.64147E+00 rms(prec ) = 0.67218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7799 2.4064 2.4064 0.9090 0.9090 0.7956 0.5893 0.5000 0.5000 0.1330 0.3149 0.2082 0.2333 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.26487485 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400115.11925449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.55597869 PAW double counting = 62750.34504268 -61128.62949336 entropy T*S EENTRO = -0.01501838 eigenvalues EBANDS = -2414.77170920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.34370238 eV energy without entropy = -396.32868399 energy(sigma->0) = -396.33869625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11885 total energy-change (2. order) :-0.3871363E+01 (-0.1310789E+00) number of electron 674.0000015 magnetization 35.5612157 augmentation part 200.1260338 magnetization 23.9547918 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.384768 electrons x Angstroem Tr[quadrupol] -14408.199354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004331 eV added-field ion interaction 17.304219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54063E+00 rms(broyden)= 0.54062E+00 rms(prec ) = 0.56481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 2.5929 2.5929 1.0849 1.0849 0.6965 0.6965 0.5039 0.5039 0.4150 0.1330 0.3152 0.2380 0.2094 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.95206805 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400131.67744746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.88014323 PAW double counting = 62670.86694363 -61049.01347701 entropy T*S EENTRO = -0.01786981 eigenvalues EBANDS = -2394.23130260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.21506513 eV energy without entropy = -400.19719532 energy(sigma->0) = -400.20910853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.2594665E+01 (-0.6638406E-01) number of electron 674.0000015 magnetization 30.1460142 augmentation part 200.0983528 magnetization 19.7606263 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.335157 electrons x Angstroem Tr[quadrupol] -14408.518243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003286 eV added-field ion interaction 13.073064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51788E+00 rms(broyden)= 0.51787E+00 rms(prec ) = 0.54171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 3.6632 2.2656 1.2984 1.2984 0.7621 0.7621 0.5126 0.5126 0.4718 0.1330 0.3474 0.2873 0.2275 0.2123 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.72195711 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400140.16117183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.01503498 PAW double counting = 62649.24837537 -61027.57206813 entropy T*S EENTRO = -0.01400635 eigenvalues EBANDS = -2382.07372767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.80972967 eV energy without entropy = -402.79572332 energy(sigma->0) = -402.80506089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12421 total energy-change (2. order) :-0.3834190E+01 (-0.1523419E+00) number of electron 674.0000015 magnetization 25.7371971 augmentation part 199.9769533 magnetization 17.5796392 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.251420 electrons x Angstroem Tr[quadrupol] -14409.377522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001849 eV added-field ion interaction 9.056721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51190E+00 rms(broyden)= 0.51189E+00 rms(prec ) = 0.53234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 3.9477 2.3419 1.3581 1.3581 0.7945 0.7945 0.5125 0.5125 0.5167 0.3850 0.1330 0.3072 0.2317 0.2317 0.2047 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.70705110 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400156.69102529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.18926538 PAW double counting = 62607.08836964 -60985.58549124 entropy T*S EENTRO = -0.02722575 eigenvalues EBANDS = -2362.35074025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.64391956 eV energy without entropy = -406.61669381 energy(sigma->0) = -406.63484431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) :-0.2686024E+01 (-0.8925513E-01) number of electron 674.0000015 magnetization 24.7405691 augmentation part 199.8944518 magnetization 18.7292713 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.151261 electrons x Angstroem Tr[quadrupol] -14409.881861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000669 eV added-field ion interaction 5.448771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53952E+00 rms(broyden)= 0.53951E+00 rms(prec ) = 0.55083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 3.9961 2.2054 1.3343 1.3343 0.7995 0.7995 0.5479 0.5688 0.5054 0.5054 0.3941 0.1330 0.3152 0.2489 0.2355 0.2085 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10028183 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400161.58133313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09789824 PAW double counting = 62513.70920957 -60891.89468833 entropy T*S EENTRO = -0.02968676 eigenvalues EBANDS = -2354.75750213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32994387 eV energy without entropy = -409.30025711 energy(sigma->0) = -409.32004828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.6892352E+00 (-0.6923273E-02) number of electron 674.0000015 magnetization 26.4797755 augmentation part 199.8809367 magnetization 20.9995360 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.130810 electrons x Angstroem Tr[quadrupol] -14409.992498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 4.321763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54284E+00 rms(broyden)= 0.54284E+00 rms(prec ) = 0.55327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 4.2687 2.1268 1.6177 1.3265 1.3265 0.8196 0.8196 0.6250 0.5141 0.5141 0.4044 0.1330 0.3190 0.2515 0.2515 0.2230 0.2098 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97344262 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400162.86720398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50440007 PAW double counting = 62488.18608417 -60866.28442356 entropy T*S EENTRO = -0.02738691 eigenvalues EBANDS = -2352.52996833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01917905 eV energy without entropy = -409.99179215 energy(sigma->0) = -410.01005009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) : 0.6786447E+00 (-0.8884908E-02) number of electron 674.0000015 magnetization 30.4319823 augmentation part 199.9145000 magnetization 23.8727367 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.159513 electrons x Angstroem Tr[quadrupol] -14409.634511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000744 eV added-field ion interaction 4.794143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54339E+00 rms(broyden)= 0.54339E+00 rms(prec ) = 0.56046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 4.9448 3.0437 2.0902 1.3436 1.3436 0.8343 0.8343 0.6842 0.5361 0.5361 0.4141 0.1330 0.3594 0.3230 0.2608 0.2306 0.2094 0.1933 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44557813 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400159.80983261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10069068 PAW double counting = 62523.11707915 -60901.29135675 entropy T*S EENTRO = -0.03097469 eigenvalues EBANDS = -2355.89759510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34053434 eV energy without entropy = -409.30955966 energy(sigma->0) = -409.33020945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12624 total energy-change (2. order) : 0.1157535E+01 (-0.3580201E-01) number of electron 674.0000015 magnetization 34.9918435 augmentation part 199.9672039 magnetization 26.0108921 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.185983 electrons x Angstroem Tr[quadrupol] -14408.981767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001012 eV added-field ion interaction 5.589717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51096E+00 rms(broyden)= 0.51095E+00 rms(prec ) = 0.53509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 5.1534 5.2616 2.0723 1.4092 1.4092 0.8393 0.8393 0.6576 0.6576 0.5106 0.5106 0.4168 0.1330 0.3358 0.3043 0.2551 0.2323 0.2091 0.1948 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.24088435 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400153.87543134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.40951670 PAW double counting = 62568.91330061 -60947.00698723 entropy T*S EENTRO = -0.01435889 eigenvalues EBANDS = -2362.87580062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.18299956 eV energy without entropy = -408.16864067 energy(sigma->0) = -408.17821326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) : 0.2283257E+00 (-0.1874071E-01) number of electron 674.0000015 magnetization 30.5448851 augmentation part 199.9596005 magnetization 20.2034486 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.201949 electrons x Angstroem Tr[quadrupol] -14408.667648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001193 eV added-field ion interaction 6.069576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63474E+00 rms(broyden)= 0.63473E+00 rms(prec ) = 0.64893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 5.9395 3.0520 2.0537 1.3910 1.3910 0.8328 0.8328 0.4478 0.7301 0.6178 0.5193 0.5193 0.4173 0.1330 0.3333 0.3040 0.2560 0.2320 0.2091 0.1947 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72056284 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400151.67182819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.00111504 PAW double counting = 62611.42872265 -60989.51821520 entropy T*S EENTRO = -0.00872992 eigenvalues EBANDS = -2365.93217789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.95467381 eV energy without entropy = -407.94594389 energy(sigma->0) = -407.95176384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.9944918E+00 (-0.1869868E-01) number of electron 674.0000015 magnetization 22.0576981 augmentation part 199.9568699 magnetization 12.8798727 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.162568 electrons x Angstroem Tr[quadrupol] -14409.044349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000773 eV added-field ion interaction 4.885964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55337E+00 rms(broyden)= 0.55337E+00 rms(prec ) = 0.58077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 8.7273 2.0155 1.6401 1.6401 1.4543 1.4543 0.8266 0.8266 0.7566 0.7566 0.5216 0.5216 0.4290 0.1330 0.3316 0.3316 0.2808 0.2573 0.2316 0.2092 0.1947 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53737087 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400153.52512239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96173693 PAW double counting = 62564.97253965 -60943.08443183 entropy T*S EENTRO = -0.01254045 eigenvalues EBANDS = -2362.82459520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94916558 eV energy without entropy = -408.93662512 energy(sigma->0) = -408.94498543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14356 total energy-change (2. order) :-0.2114547E+01 (-0.1441191E+00) number of electron 674.0000015 magnetization 18.0990639 augmentation part 199.9174146 magnetization 12.8175508 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.074653 electrons x Angstroem Tr[quadrupol] -14410.069496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 2.466431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65298E+00 rms(broyden)= 0.65296E+00 rms(prec ) = 0.67541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 10.8666 1.8663 1.8663 2.0488 1.4860 1.4860 0.8381 0.8381 0.8318 0.8318 0.5061 0.5061 0.4668 0.3601 0.3601 0.1330 0.3048 0.2601 0.2313 0.2313 0.2090 0.1947 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11844812 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400155.30764620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07274923 PAW double counting = 62482.81595852 -60861.22042732 entropy T*S EENTRO = -0.02692188 eigenvalues EBANDS = -2358.54174962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06371230 eV energy without entropy = -411.03679043 energy(sigma->0) = -411.05473834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12822 total energy-change (2. order) :-0.1564642E+01 (-0.3161830E-01) number of electron 674.0000015 magnetization 11.8474198 augmentation part 199.8848837 magnetization 8.2963345 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.050903 electrons x Angstroem Tr[quadrupol] -14410.437734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.681755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66920E+00 rms(broyden)= 0.66919E+00 rms(prec ) = 0.68653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 13.3769 1.9636 1.9636 2.0879 1.4947 1.4947 0.9082 0.9082 0.8403 0.8403 0.5083 0.5083 0.4905 0.3802 0.3802 0.1330 0.3164 0.2868 0.2542 0.2322 0.2091 0.1947 0.1743 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33385916 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400149.36272981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50153125 PAW double counting = 62443.02828872 -60821.46107247 entropy T*S EENTRO = -0.00994275 eigenvalues EBANDS = -2363.68416546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62835452 eV energy without entropy = -412.61841177 energy(sigma->0) = -412.62504027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12656 total energy-change (2. order) :-0.1039467E+01 (-0.2980282E-01) number of electron 674.0000015 magnetization 8.4887809 augmentation part 199.9119450 magnetization 6.5400770 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.021707 electrons x Angstroem Tr[quadrupol] -14410.572500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.717154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48040E+00 rms(broyden)= 0.48039E+00 rms(prec ) = 0.49627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 14.8199 1.9851 1.9851 2.0803 1.4598 1.4598 0.8961 0.8961 0.8384 0.8384 0.5453 0.5453 0.4670 0.4349 0.4349 0.1330 0.3176 0.3176 0.2559 0.2559 0.2314 0.2092 0.1947 0.1754 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36932032 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400129.45023331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26325255 PAW double counting = 62380.96080602 -60759.32931379 entropy T*S EENTRO = 0.01303226 eigenvalues EBANDS = -2382.52056220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66782130 eV energy without entropy = -413.68085356 energy(sigma->0) = -413.67216538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.6879771E+00 (-0.8238266E-02) number of electron 674.0000015 magnetization 7.5096294 augmentation part 199.9501696 magnetization 6.0378023 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009537 electrons x Angstroem Tr[quadrupol] -14410.342554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.315093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32917E+00 rms(broyden)= 0.32917E+00 rms(prec ) = 0.33619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 15.3181 2.0382 2.0382 2.0473 1.4161 1.4161 0.8514 0.8514 0.8242 0.8242 0.5978 0.5978 0.4826 0.4051 0.4051 0.3946 0.3946 0.1330 0.3121 0.2750 0.2544 0.2320 0.2091 0.1947 0.1736 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96727053 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400111.39943364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42077167 PAW double counting = 62361.27726373 -60739.75759732 entropy T*S EENTRO = 0.01444133 eigenvalues EBANDS = -2399.90439153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35579838 eV energy without entropy = -414.37023971 energy(sigma->0) = -414.36061216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.2718541E+00 (-0.2097066E-02) number of electron 674.0000015 magnetization 6.4640014 augmentation part 199.9803712 magnetization 5.1579306 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009741 electrons x Angstroem Tr[quadrupol] -14410.161349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.321839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28443E+00 rms(broyden)= 0.28443E+00 rms(prec ) = 0.29038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 16.1106 2.2867 2.2867 1.7405 1.5619 1.5619 1.0293 1.0293 0.8357 0.8357 0.8386 0.8386 0.5196 0.5196 0.4920 0.4236 0.3612 0.1330 0.3203 0.2988 0.2598 0.2530 0.2318 0.2092 0.1947 0.1740 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97401612 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400101.62404891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08072702 PAW double counting = 62365.35228126 -60743.99801580 entropy T*S EENTRO = 0.01234106 eigenvalues EBANDS = -2409.45083005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62765245 eV energy without entropy = -414.63999351 energy(sigma->0) = -414.63176614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.5809523E+00 (-0.4457460E-02) number of electron 674.0000015 magnetization 5.4977577 augmentation part 200.0392983 magnetization 4.4115116 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.054940 electrons x Angstroem Tr[quadrupol] -14409.616335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 1.815143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23430E+00 rms(broyden)= 0.23429E+00 rms(prec ) = 0.25147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 17.8068 2.1653 2.1653 2.0875 2.0875 1.3414 1.1779 1.1779 0.8588 0.8588 0.8395 0.8395 0.5402 0.5402 0.4708 0.4708 0.3924 0.3517 0.1330 0.3161 0.2781 0.2569 0.2519 0.2319 0.2092 0.1947 0.1740 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46723418 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400074.37017656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29557410 PAW double counting = 62405.89155233 -60785.08826738 entropy T*S EENTRO = 0.00906484 eigenvalues EBANDS = -2437.43946312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20860475 eV energy without entropy = -415.21766960 energy(sigma->0) = -415.21162637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.3361226E+00 (-0.3584600E-02) number of electron 674.0000015 magnetization 4.7584868 augmentation part 200.0798404 magnetization 3.8467005 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.091199 electrons x Angstroem Tr[quadrupol] -14409.090490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 5.462030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19034E+00 rms(broyden)= 0.19033E+00 rms(prec ) = 0.20851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 18.9283 2.2557 2.2557 2.0458 2.0458 1.2237 1.2237 1.3479 0.9097 0.9097 0.8051 0.8051 0.5659 0.5659 0.4945 0.4945 0.4049 0.3541 0.1330 0.3203 0.2920 0.2668 0.2549 0.2318 0.2091 0.1947 0.2230 0.1740 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11396642 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400043.94289276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72778187 PAW double counting = 62440.93309294 -60820.58820984 entropy T*S EENTRO = 0.00745980 eigenvalues EBANDS = -2470.82180257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54472730 eV energy without entropy = -415.55218711 energy(sigma->0) = -415.54721391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.2107452E+00 (-0.1793134E-02) number of electron 674.0000015 magnetization 3.5250177 augmentation part 200.0993374 magnetization 2.7580940 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.125395 electrons x Angstroem Tr[quadrupol] -14408.534315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 5.639382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15166E+00 rms(broyden)= 0.15165E+00 rms(prec ) = 0.16911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 20.2773 2.2602 2.2602 1.9837 1.9837 1.4342 1.2997 1.2997 0.9795 0.9795 0.7827 0.7827 0.6048 0.6048 0.5030 0.5030 0.4761 0.4040 0.3571 0.1330 0.3156 0.2824 0.2590 0.2521 0.2319 0.2091 0.1947 0.1711 0.1741 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29110154 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400026.64129284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40474680 PAW double counting = 62448.86458317 -60828.67541715 entropy T*S EENTRO = 0.00643977 eigenvalues EBANDS = -2488.03151064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75547249 eV energy without entropy = -415.76191225 energy(sigma->0) = -415.75761908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.2658832E+00 (-0.1921984E-02) number of electron 674.0000015 magnetization 2.3660730 augmentation part 200.1315309 magnetization 1.8321976 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.161749 electrons x Angstroem Tr[quadrupol] -14408.085269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction 9.687368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10929E+00 rms(broyden)= 0.10929E+00 rms(prec ) = 0.12360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 21.1640 2.4286 2.4286 1.7255 1.7255 1.6309 1.3967 1.3967 1.0037 1.0037 0.7986 0.7986 0.7001 0.7001 0.5643 0.5200 0.5200 0.4137 0.3638 0.1330 0.3286 0.3098 0.2778 0.2559 0.2519 0.2319 0.2091 0.1947 0.1740 0.1720 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.33878211 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -400004.24691209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02218725 PAW double counting = 62441.92037393 -60821.79569678 entropy T*S EENTRO = 0.00460746 eigenvalues EBANDS = -2514.29057441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02135569 eV energy without entropy = -416.02596315 energy(sigma->0) = -416.02289151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11270 total energy-change (2. order) :-0.2517259E+00 (-0.1927939E-02) number of electron 674.0000015 magnetization 1.7319473 augmentation part 200.1579011 magnetization 1.4410379 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.213622 electrons x Angstroem Tr[quadrupol] -14407.151260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001335 eV added-field ion interaction 8.969896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97399E-01 rms(broyden)= 0.97397E-01 rms(prec ) = 0.11815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 21.5199 2.7238 2.7238 1.8141 1.4567 1.4567 1.4251 1.4251 1.0492 1.0492 0.8270 0.8270 0.7592 0.7592 0.5300 0.5300 0.5242 0.4434 0.4142 0.1330 0.3500 0.3250 0.3130 0.2741 0.2579 0.2522 0.2319 0.2091 0.1947 0.1739 0.1719 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.62074037 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399978.80039900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69298444 PAW double counting = 62435.34527002 -60815.21338076 entropy T*S EENTRO = 0.00307742 eigenvalues EBANDS = -2538.94725090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27308157 eV energy without entropy = -416.27615899 energy(sigma->0) = -416.27410737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.1139123E+00 (-0.1274772E-02) number of electron 674.0000015 magnetization 1.2336719 augmentation part 200.1644771 magnetization 1.0796410 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.258264 electrons x Angstroem Tr[quadrupol] -14406.509977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001951 eV added-field ion interaction 12.385520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84071E-01 rms(broyden)= 0.84069E-01 rms(prec ) = 0.10189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 22.0121 2.9083 2.9083 2.0863 1.5198 1.5198 1.3053 1.3053 1.1679 1.1679 0.8554 0.8554 0.8059 0.8059 0.5423 0.5423 0.5360 0.5360 0.4204 0.1330 0.3528 0.3528 0.3147 0.2806 0.2319 0.2563 0.2563 0.2465 0.2091 0.1947 0.1740 0.1719 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03574825 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399957.20622110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53303176 PAW double counting = 62438.81792817 -60818.68074218 entropy T*S EENTRO = 0.00265147 eigenvalues EBANDS = -2563.91526708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38699386 eV energy without entropy = -416.38964534 energy(sigma->0) = -416.38787769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.1023003E+00 (-0.1170902E-02) number of electron 674.0000015 magnetization 0.6982625 augmentation part 200.1694784 magnetization 0.6404300 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.294653 electrons x Angstroem Tr[quadrupol] -14405.736280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002540 eV added-field ion interaction 13.251476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77942E-01 rms(broyden)= 0.77939E-01 rms(prec ) = 0.87536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 22.5907 3.6131 2.5478 2.5478 1.5546 1.5546 1.2542 1.2542 1.3243 1.3243 0.8763 0.8763 0.8110 0.8110 0.5413 0.5413 0.5579 0.5579 0.4337 0.3686 0.3686 0.1330 0.3171 0.2982 0.2741 0.2583 0.2502 0.2319 0.2091 0.1947 0.1850 0.1740 0.1718 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.90111541 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399935.76742788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39403284 PAW double counting = 62442.14627598 -60821.98635142 entropy T*S EENTRO = 0.00207663 eigenvalues EBANDS = -2586.20489259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48929419 eV energy without entropy = -416.49137082 energy(sigma->0) = -416.48998640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.9169124E-01 (-0.1409351E-02) number of electron 674.0000015 magnetization 0.4650462 augmentation part 200.1740371 magnetization 0.4996626 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.330845 electrons x Angstroem Tr[quadrupol] -14404.848019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003202 eV added-field ion interaction 13.892031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56203E-01 rms(broyden)= 0.56201E-01 rms(prec ) = 0.60374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 22.9183 4.1258 2.5615 2.5615 1.5581 1.5581 1.4797 1.2938 1.2938 1.1938 0.9136 0.9136 0.8004 0.8004 0.5479 0.5479 0.5590 0.5590 0.4953 0.3971 0.3709 0.1330 0.3370 0.3149 0.2941 0.2678 0.2318 0.2563 0.2526 0.2091 0.1947 0.1740 0.1720 0.1705 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.54100822 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399911.90082751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26428212 PAW double counting = 62441.45408133 -60821.23106218 entropy T*S EENTRO = 0.00238660 eigenvalues EBANDS = -2610.73673084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58098542 eV energy without entropy = -416.58337202 energy(sigma->0) = -416.58178096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.6667924E-01 (-0.4404621E-03) number of electron 674.0000015 magnetization 0.3633190 augmentation part 200.1795185 magnetization 0.4245889 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.340095 electrons x Angstroem Tr[quadrupol] -14404.474533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003384 eV added-field ion interaction 14.280421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45649E-01 rms(broyden)= 0.45648E-01 rms(prec ) = 0.49296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 23.1143 4.6772 2.5856 2.5856 1.5494 1.5494 1.6523 1.3225 1.3225 0.9885 0.9885 0.8163 0.8163 0.8741 0.8741 0.5483 0.5483 0.5422 0.5422 0.4417 0.4072 0.3588 0.1330 0.3262 0.3090 0.2780 0.2319 0.2562 0.2562 0.2484 0.2091 0.1947 0.1739 0.1720 0.1707 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.92921672 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399901.51073989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17756154 PAW double counting = 62438.24555615 -60817.99115301 entropy T*S EENTRO = 0.00242900 eigenvalues EBANDS = -2621.52641201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64766467 eV energy without entropy = -416.65009366 energy(sigma->0) = -416.64847433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.6896225E-01 (-0.5038910E-03) number of electron 674.0000015 magnetization 0.3812102 augmentation part 200.1863988 magnetization 0.4247446 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.342435 electrons x Angstroem Tr[quadrupol] -14404.020564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003431 eV added-field ion interaction 14.378654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36758E-01 rms(broyden)= 0.36758E-01 rms(prec ) = 0.38997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 23.2243 5.5241 2.5670 2.5670 1.5416 1.5416 1.7427 1.2895 1.2895 1.2947 1.2947 0.8838 0.8838 0.8168 0.8168 0.5919 0.5919 0.5927 0.5320 0.5320 0.4185 0.3602 0.3602 0.1330 0.3163 0.3056 0.2758 0.2091 0.2319 0.2575 0.2520 0.2450 0.1947 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02740304 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399889.56453022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08382594 PAW double counting = 62438.84511286 -60818.59796737 entropy T*S EENTRO = 0.00262874 eigenvalues EBANDS = -2633.53897674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71662691 eV energy without entropy = -416.71925565 energy(sigma->0) = -416.71750316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11990 total energy-change (2. order) :-0.4574317E-01 (-0.7549825E-03) number of electron 674.0000015 magnetization 0.2136320 augmentation part 200.1839373 magnetization 0.2123055 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.343695 electrons x Angstroem Tr[quadrupol] -14403.430026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003456 eV added-field ion interaction 14.431562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37369E-01 rms(broyden)= 0.37368E-01 rms(prec ) = 0.43293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 23.3388 6.1427 2.6577 2.6577 1.5430 1.5430 1.7432 1.7432 1.2778 1.2778 1.2948 0.9341 0.9341 0.8098 0.8098 0.7155 0.5832 0.5832 0.5372 0.5372 0.4254 0.1330 0.3693 0.3693 0.3515 0.3179 0.3024 0.2749 0.2091 0.2319 0.2567 0.2524 0.2438 0.1947 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08028582 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399875.19435018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02455132 PAW double counting = 62447.66393718 -60827.44896016 entropy T*S EENTRO = 0.00234531 eigenvalues EBANDS = -2647.91605622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76237009 eV energy without entropy = -416.76471539 energy(sigma->0) = -416.76315186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.6989832E-01 (-0.3392079E-03) number of electron 674.0000015 magnetization -0.0085098 augmentation part 200.1783781 magnetization -0.0079068 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.328296 electrons x Angstroem Tr[quadrupol] -14403.219593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003153 eV added-field ion interaction 13.784964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28107E-01 rms(broyden)= 0.28107E-01 rms(prec ) = 0.34566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 23.4778 7.3097 2.8394 2.8394 2.0383 1.8520 1.5475 1.5475 1.2929 1.2929 1.0072 1.0072 0.8181 0.8181 0.8743 0.8743 0.7686 0.5456 0.5456 0.5402 0.5402 0.4256 0.3833 0.3671 0.1330 0.3348 0.3119 0.3057 0.2741 0.2091 0.2319 0.2576 0.2521 0.2432 0.1947 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.43399048 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399870.60290739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95516196 PAW double counting = 62447.06775313 -60826.83882568 entropy T*S EENTRO = 0.00244211 eigenvalues EBANDS = -2651.87575988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83226841 eV energy without entropy = -416.83471052 energy(sigma->0) = -416.83308244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.8208077E-01 (-0.2754274E-03) number of electron 674.0000015 magnetization -0.0706228 augmentation part 200.1774303 magnetization -0.0385942 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.321736 electrons x Angstroem Tr[quadrupol] -14403.714478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003028 eV added-field ion interaction 25.028853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20192E-01 rms(broyden)= 0.20190E-01 rms(prec ) = 0.22091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 23.6219 8.7333 2.8015 2.8015 2.4981 1.5494 1.5494 1.7443 1.3113 1.3113 1.1311 1.1311 0.8857 0.8857 0.8201 0.8201 0.8659 0.5442 0.5442 0.5563 0.5563 0.4310 0.3789 0.3789 0.1330 0.3535 0.3229 0.3101 0.2971 0.2740 0.2091 0.2319 0.2575 0.2521 0.2432 0.1947 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.67800453 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399870.00166734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86888505 PAW double counting = 62444.06302924 -60823.83381516 entropy T*S EENTRO = 0.00275116 eigenvalues EBANDS = -2663.71741350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91434917 eV energy without entropy = -416.91710033 energy(sigma->0) = -416.91526623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.7114120E-01 (-0.1944726E-03) number of electron 674.0000015 magnetization -0.0471213 augmentation part 200.1765754 magnetization -0.0071973 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.296928 electrons x Angstroem Tr[quadrupol] -14403.378592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002579 eV added-field ion interaction 17.783410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23787E-01 rms(broyden)= 0.23786E-01 rms(prec ) = 0.30925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 23.6056 10.0562 3.0367 2.7855 2.7855 1.5471 1.5471 1.3212 1.3212 1.3761 1.2340 1.2340 1.0341 0.9051 0.9051 0.8189 0.8189 0.5785 0.5785 0.5376 0.5376 0.5196 0.4259 0.1330 0.3768 0.3638 0.3411 0.3154 0.3042 0.2091 0.2760 0.2319 0.2692 0.2567 0.2522 0.2433 0.1947 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.43301074 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399868.95877798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79537946 PAW double counting = 62444.66998825 -60824.45648622 entropy T*S EENTRO = 0.00261865 eigenvalues EBANDS = -2657.49710011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98549038 eV energy without entropy = -416.98810903 energy(sigma->0) = -416.98636326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.3299343E-01 (-0.6544240E-04) number of electron 674.0000015 magnetization -0.0346283 augmentation part 200.1746575 magnetization -0.0068142 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.279284 electrons x Angstroem Tr[quadrupol] -14403.301790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002282 eV added-field ion interaction 14.226817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23226E-01 rms(broyden)= 0.23225E-01 rms(prec ) = 0.32379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 23.5890 10.7507 3.1577 2.8635 2.8635 1.5462 1.5462 1.3223 1.3223 1.3180 1.3180 1.1503 1.1503 0.9192 0.9192 0.8195 0.8195 0.6130 0.6130 0.5347 0.5347 0.5315 0.4296 0.1330 0.3755 0.3569 0.3569 0.3394 0.3093 0.3078 0.2091 0.2757 0.2319 0.2592 0.2592 0.2517 0.2431 0.1947 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87671446 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399870.71880576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76807168 PAW double counting = 62445.21215972 -60825.00547328 entropy T*S EENTRO = 0.00261737 eigenvalues EBANDS = -2652.17964485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01848380 eV energy without entropy = -417.02110118 energy(sigma->0) = -417.01935626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.2519316E-01 (-0.4504073E-04) number of electron 674.0000015 magnetization -0.0277115 augmentation part 200.1726427 magnetization -0.0110347 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.264080 electrons x Angstroem Tr[quadrupol] -14403.312681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002040 eV added-field ion interaction 11.876514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13145E-01 rms(broyden)= 0.13144E-01 rms(prec ) = 0.18066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 23.6033 11.1310 3.2248 2.9379 2.9379 1.5455 1.5455 1.5403 1.5403 1.3249 1.3249 1.1655 1.1655 0.9144 0.9144 0.8195 0.8195 0.6999 0.6999 0.5400 0.5400 0.5520 0.5520 0.4249 0.3706 0.3706 0.1330 0.3428 0.3238 0.3088 0.2986 0.2740 0.2091 0.1947 0.2319 0.2575 0.2522 0.2448 0.2425 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.52665391 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399873.47226211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75044136 PAW double counting = 62444.82526816 -60824.61942183 entropy T*S EENTRO = 0.00260105 eigenvalues EBANDS = -2647.08283434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04367696 eV energy without entropy = -417.04627801 energy(sigma->0) = -417.04454398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.1079631E-01 (-0.3216704E-04) number of electron 674.0000015 magnetization -0.0138316 augmentation part 200.1715140 magnetization -0.0013698 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.259025 electrons x Angstroem Tr[quadrupol] -14403.794198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001963 eV added-field ion interaction 19.377523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76480E-02 rms(broyden)= 0.76468E-02 rms(prec ) = 0.87732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 23.5717 11.2167 3.1373 2.9658 2.9658 1.7468 1.5452 1.5452 1.4671 1.3272 1.3272 1.1864 1.1864 0.9042 0.9042 0.8194 0.8194 0.6703 0.6703 0.5685 0.5685 0.5388 0.5388 0.4200 0.4077 0.4077 0.1330 0.3635 0.3635 0.3199 0.3104 0.3032 0.2742 0.2091 0.1947 0.2319 0.2573 0.2523 0.2435 0.2400 0.1739 0.1719 0.1706 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.02773974 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399876.49601479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74989499 PAW double counting = 62442.84429976 -60822.62516713 entropy T*S EENTRO = 0.00265526 eigenvalues EBANDS = -2651.58375796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05447328 eV energy without entropy = -417.05712853 energy(sigma->0) = -417.05535836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8787 total energy-change (2. order) :-0.1266789E-02 (-0.5924031E-05) number of electron 674.0000015 magnetization -0.0228948 augmentation part 200.1714118 magnetization -0.0127251 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.254250 electrons x Angstroem Tr[quadrupol] -14403.617336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001891 eV added-field ion interaction 15.227390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54345E-02 rms(broyden)= 0.54343E-02 rms(prec ) = 0.63433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5720 23.6445 11.0829 2.6658 2.5323 2.5323 1.5975 1.5975 1.5686 1.5686 1.1689 1.1689 0.8992 0.8992 0.7030 0.7030 0.7716 0.6283 0.6283 0.6223 0.6223 0.5410 0.1007 0.3664 0.3664 0.3372 0.3203 0.3053 0.2972 0.2830 0.2129 0.2743 0.2413 0.2436 0.2571 0.2529 0.1947 0.1655 0.1706 0.1739 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.87767839 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399876.92029543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75120266 PAW double counting = 62442.19527471 -60821.96957218 entropy T*S EENTRO = 0.00258620 eigenvalues EBANDS = -2647.01849126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05574007 eV energy without entropy = -417.05832627 energy(sigma->0) = -417.05660213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9351 total energy-change (2. order) :-0.5428283E-02 (-0.9764115E-05) number of electron 674.0000015 magnetization -0.0205028 augmentation part 200.1714903 magnetization -0.0104320 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.246975 electrons x Angstroem Tr[quadrupol] -14403.544293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001784 eV added-field ion interaction 12.581000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66259E-02 rms(broyden)= 0.66257E-02 rms(prec ) = 0.90811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 23.5851 11.6916 2.7030 2.7030 2.5598 1.5905 1.5905 1.5794 1.5794 1.2502 1.2502 0.9066 0.9066 0.8441 0.7067 0.7067 0.6485 0.6485 0.6471 0.6061 0.5400 0.4849 0.1037 0.3640 0.3640 0.3349 0.1655 0.1706 0.1720 0.1739 0.1947 0.2131 0.3203 0.3050 0.2987 0.2744 0.2402 0.2433 0.2585 0.2570 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.23139562 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399878.18725354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75096430 PAW double counting = 62440.36254246 -60820.12040132 entropy T*S EENTRO = 0.00260519 eigenvalues EBANDS = -2643.12689790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06116835 eV energy without entropy = -417.06377354 energy(sigma->0) = -417.06203675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8847 total energy-change (2. order) :-0.4802038E-02 (-0.7775232E-05) number of electron 674.0000015 magnetization -0.0192979 augmentation part 200.1717447 magnetization -0.0114300 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.242824 electrons x Angstroem Tr[quadrupol] -14403.532395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001725 eV added-field ion interaction 11.645045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46303E-02 rms(broyden)= 0.46301E-02 rms(prec ) = 0.60619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 23.5511 11.9990 2.8153 2.8153 2.5246 1.5962 1.5962 1.5448 1.5448 1.2202 1.2202 1.0987 0.9109 0.9109 0.7042 0.7042 0.7166 0.6463 0.6463 0.5890 0.5890 0.5339 0.1070 0.3721 0.3721 0.3470 0.1655 0.1706 0.1720 0.1739 0.1947 0.2132 0.3212 0.3102 0.2930 0.3021 0.2746 0.2401 0.2432 0.2572 0.2546 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.29549934 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399878.94518995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74806298 PAW double counting = 62439.96393947 -60819.71871351 entropy T*S EENTRO = 0.00259422 eigenvalues EBANDS = -2641.43803977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06597039 eV energy without entropy = -417.06856461 energy(sigma->0) = -417.06683513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8192 total energy-change (2. order) :-0.2042694E-02 (-0.4595517E-05) number of electron 674.0000015 magnetization -0.0247256 augmentation part 200.1717511 magnetization -0.0177288 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.240401 electrons x Angstroem Tr[quadrupol] -14403.515461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001691 eV added-field ion interaction 10.811583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24768E-02 rms(broyden)= 0.24766E-02 rms(prec ) = 0.29010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 23.5445 12.1472 3.1297 2.8135 2.1397 2.1397 1.6096 1.6096 1.4988 1.4988 1.1164 1.1164 0.9068 0.9068 0.6900 0.6900 0.7849 0.6501 0.6501 0.6237 0.6126 0.5309 0.5112 0.1072 0.3647 0.3647 0.1655 0.1706 0.1720 0.1739 0.1947 0.2132 0.3336 0.3171 0.3047 0.2952 0.2952 0.2745 0.2363 0.2572 0.2530 0.2428 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.46207215 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399879.57150841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74808820 PAW double counting = 62439.87719808 -60819.63016416 entropy T*S EENTRO = 0.00262713 eigenvalues EBANDS = -2639.98220292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06801308 eV energy without entropy = -417.07064021 energy(sigma->0) = -417.06888879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7365 total energy-change (2. order) :-0.1197835E-02 (-0.2282178E-05) number of electron 674.0000015 magnetization -0.0235945 augmentation part 200.1719045 magnetization -0.0156877 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.239014 electrons x Angstroem Tr[quadrupol] -14403.494781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001671 eV added-field ion interaction 10.036061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19888E-02 rms(broyden)= 0.19885E-02 rms(prec ) = 0.21219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 23.5428 12.1761 3.3756 2.6849 2.2607 2.2607 1.6138 1.6138 1.4824 1.4824 1.1351 1.1351 0.9180 0.9180 0.8078 0.7069 0.7069 0.6799 0.6501 0.6501 0.5773 0.5773 0.5211 0.1057 0.4069 0.3629 0.3629 0.3389 0.1655 0.1706 0.1739 0.1720 0.1947 0.2134 0.3194 0.3053 0.2979 0.2736 0.2736 0.2382 0.2570 0.2530 0.2451 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68656992 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399880.07734672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74820583 PAW double counting = 62439.95149637 -60819.70506561 entropy T*S EENTRO = 0.00262798 eigenvalues EBANDS = -2638.70157554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06921092 eV energy without entropy = -417.07183890 energy(sigma->0) = -417.07008691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6755 total energy-change (2. order) :-0.7782934E-03 (-0.1099585E-05) number of electron 674.0000015 magnetization -0.0199710 augmentation part 200.1717995 magnetization -0.0126472 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.238347 electrons x Angstroem Tr[quadrupol] -14403.503257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction 10.008060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16330E-02 rms(broyden)= 0.16329E-02 rms(prec ) = 0.18336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 20.0928 11.2926 2.9514 1.8498 1.8498 2.2065 2.2065 1.8818 0.9804 0.9804 1.1350 1.0242 1.0242 0.8439 0.8439 0.6970 0.6970 0.5775 0.5775 0.5301 0.0747 0.4716 0.3792 0.3500 0.3405 0.1945 0.1655 0.1707 0.1719 0.1738 0.3164 0.3048 0.2805 0.2789 0.2722 0.2334 0.2500 0.2500 0.2452 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.65857782 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399880.43977812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74846612 PAW double counting = 62440.14681810 -60819.90150834 entropy T*S EENTRO = 0.00264001 eigenvalues EBANDS = -2638.31108163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06998921 eV energy without entropy = -417.07262921 energy(sigma->0) = -417.07086921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6687 total energy-change (2. order) :-0.4925005E-03 (-0.9707725E-06) number of electron 674.0000015 magnetization -0.0135375 augmentation part 200.1716208 magnetization -0.0072196 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.237417 electrons x Angstroem Tr[quadrupol] -14403.585766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001649 eV added-field ion interaction 11.385738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10145E-02 rms(broyden)= 0.10142E-02 rms(prec ) = 0.10530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 20.0197 11.6052 3.2781 1.8475 1.8475 2.2732 2.0745 2.0745 1.1688 1.1688 1.1672 0.9507 0.9507 0.8826 0.8826 0.7247 0.7247 0.5733 0.5733 0.5626 0.0732 0.4644 0.4174 0.3806 0.3496 0.1945 0.1655 0.1707 0.1719 0.1738 0.3306 0.3104 0.3027 0.2800 0.2740 0.2687 0.2361 0.2509 0.2478 0.2421 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.03626833 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399880.91764692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74947461 PAW double counting = 62440.28073771 -60820.03655493 entropy T*S EENTRO = 0.00262735 eigenvalues EBANDS = -2639.21126471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07048171 eV energy without entropy = -417.07310906 energy(sigma->0) = -417.07135749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) :-0.4472890E-03 (-0.7929431E-06) number of electron 674.0000015 magnetization -0.0111517 augmentation part 200.1715141 magnetization -0.0065740 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.236811 electrons x Angstroem Tr[quadrupol] -14403.626477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001641 eV added-field ion interaction 12.063225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70091E-03 rms(broyden)= 0.70052E-03 rms(prec ) = 0.72590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 19.9990 11.6693 3.5831 1.9080 1.9080 2.2931 2.1281 2.1281 1.2168 1.2168 1.2192 0.9218 0.9218 0.9303 0.9303 0.7530 0.7530 0.6250 0.5593 0.5593 0.5532 0.0728 0.4631 0.3788 0.3674 0.3493 0.1945 0.1655 0.1708 0.1719 0.1738 0.3209 0.3069 0.2988 0.2802 0.2740 0.2679 0.2327 0.2514 0.2475 0.2424 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.71376379 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.20042602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74995191 PAW double counting = 62440.46679088 -60820.22422841 entropy T*S EENTRO = 0.00262884 eigenvalues EBANDS = -2639.60528684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07092900 eV energy without entropy = -417.07355784 energy(sigma->0) = -417.07180528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4856 total energy-change (2. order) :-0.1628269E-03 (-0.3804025E-06) number of electron 674.0000015 magnetization -0.0071783 augmentation part 200.1715072 magnetization -0.0033188 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.236889 electrons x Angstroem Tr[quadrupol] -14403.626519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001642 eV added-field ion interaction 12.067214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62672E-03 rms(broyden)= 0.62629E-03 rms(prec ) = 0.72933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 20.2020 11.6949 3.7050 2.2654 2.2654 2.2589 1.8860 1.8860 1.3819 1.2021 1.2021 0.9212 0.9212 0.9156 0.9156 0.8159 0.7332 0.7332 0.5725 0.5725 0.5641 0.0711 0.4661 0.4028 0.3795 0.3795 0.3489 0.1945 0.1655 0.1707 0.1719 0.1738 0.3225 0.3074 0.2996 0.2797 0.2737 0.2679 0.2320 0.2516 0.2469 0.2417 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.71775182 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.30869318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75015480 PAW double counting = 62440.50328288 -60820.26146591 entropy T*S EENTRO = 0.00262899 eigenvalues EBANDS = -2639.50062807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07109183 eV energy without entropy = -417.07372082 energy(sigma->0) = -417.07196816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4496 total energy-change (2. order) :-0.7377502E-04 (-0.2275166E-06) number of electron 674.0000015 magnetization -0.0052705 augmentation part 200.1714572 magnetization -0.0025447 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237055 electrons x Angstroem Tr[quadrupol] -14403.659876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001644 eV added-field ion interaction 12.782976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37716E-03 rms(broyden)= 0.37647E-03 rms(prec ) = 0.41964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 20.4073 11.7641 4.0531 2.4314 2.4314 2.2343 1.8168 1.8168 1.5037 1.2151 1.2151 0.9261 0.9261 1.0575 0.8686 0.8686 0.7762 0.7075 0.7075 0.5639 0.5639 0.5643 0.0709 0.4747 0.3808 0.3740 0.3599 0.1945 0.1655 0.1707 0.1719 0.1738 0.3300 0.3237 0.3049 0.2986 0.2779 0.2735 0.2671 0.2334 0.2516 0.2385 0.2463 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43351173 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.34648060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75029678 PAW double counting = 62440.47714120 -60820.23550715 entropy T*S EENTRO = 0.00262579 eigenvalues EBANDS = -2640.17863020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07116560 eV energy without entropy = -417.07379140 energy(sigma->0) = -417.07204087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4071 total energy-change (2. order) :-0.8409099E-04 (-0.1588709E-06) number of electron 674.0000015 magnetization -0.0040506 augmentation part 200.1714520 magnetization -0.0019765 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237267 electrons x Angstroem Tr[quadrupol] -14403.656912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001647 eV added-field ion interaction 12.794396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28731E-03 rms(broyden)= 0.28640E-03 rms(prec ) = 0.30233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 12.1996 10.9297 3.3075 2.4203 2.4203 2.1892 1.4131 1.4131 1.6134 1.2073 0.9637 0.9637 1.0469 1.0469 0.7223 0.7223 0.6297 0.6297 0.6537 0.6002 0.0657 0.4709 0.4012 0.3774 0.3552 0.1655 0.1738 0.1719 0.1708 0.3271 0.3129 0.3092 0.2850 0.2771 0.2650 0.2717 0.2350 0.2514 0.2449 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44492880 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.37073911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75029980 PAW double counting = 62440.40320368 -60820.16153927 entropy T*S EENTRO = 0.00262379 eigenvalues EBANDS = -2640.16590423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07124969 eV energy without entropy = -417.07387348 energy(sigma->0) = -417.07212429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3479 total energy-change (2. order) :-0.7393409E-04 (-0.7552659E-07) number of electron 674.0000015 magnetization -0.0027021 augmentation part 200.1714587 magnetization -0.0010547 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.237374 electrons x Angstroem Tr[quadrupol] -14403.690163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001648 eV added-field ion interaction 13.508420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23726E-03 rms(broyden)= 0.23616E-03 rms(prec ) = 0.25142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3114 12.2086 10.9303 3.8706 2.4196 2.4196 2.1893 1.4206 1.4206 1.7456 1.2902 0.9451 0.9451 1.0549 1.0549 0.7589 0.7324 0.7324 0.6150 0.6150 0.6100 0.5364 0.0662 0.3998 0.3909 0.3731 0.1655 0.1738 0.1719 0.1708 0.3473 0.3239 0.3152 0.3008 0.2312 0.2765 0.2737 0.2684 0.2635 0.2514 0.2452 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.15895090 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.35943921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75020059 PAW double counting = 62440.34798969 -60820.10605377 entropy T*S EENTRO = 0.00262260 eigenvalues EBANDS = -2640.89147127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07132363 eV energy without entropy = -417.07394622 energy(sigma->0) = -417.07219783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.3439446E-04 (-0.6120804E-07) number of electron 674.0000015 magnetization -0.0015410 augmentation part 200.1714518 magnetization -0.0003067 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.237483 electrons x Angstroem Tr[quadrupol] -14403.723992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 14.223175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16701E-03 rms(broyden)= 0.16546E-03 rms(prec ) = 0.17298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 12.2090 10.9385 4.4117 2.4360 2.4360 2.1588 1.8158 1.3787 1.3787 1.5137 0.9456 0.9456 1.0453 1.0453 0.9024 0.7811 0.7406 0.6112 0.6112 0.6342 0.5523 0.0666 0.4986 0.4024 0.3805 0.1655 0.1738 0.1720 0.1708 0.3496 0.2309 0.3239 0.3157 0.3010 0.3010 0.2424 0.2452 0.2515 0.2770 0.2649 0.2649 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87370478 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.36458886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75019876 PAW double counting = 62440.33085613 -60820.08878619 entropy T*S EENTRO = 0.00262284 eigenvalues EBANDS = -2641.60124233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07135802 eV energy without entropy = -417.07398086 energy(sigma->0) = -417.07223230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3135 total energy-change (2. order) :-0.2877796E-04 (-0.3966327E-07) number of electron 674.0000015 magnetization -0.0014631 augmentation part 200.1714317 magnetization -0.0006143 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.237639 electrons x Angstroem Tr[quadrupol] -14403.722051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001652 eV added-field ion interaction 14.232512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11728E-03 rms(broyden)= 0.11505E-03 rms(prec ) = 0.12857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 12.2039 10.9050 4.9216 2.3837 2.3837 2.2231 2.0113 1.8032 1.3300 1.3300 0.9827 0.9827 1.0608 1.0608 1.0247 0.8399 0.7007 0.6077 0.6077 0.6501 0.5680 0.5680 0.0669 0.4424 0.3956 0.3704 0.1655 0.1738 0.1720 0.1708 0.3503 0.3231 0.3141 0.3031 0.2309 0.2854 0.2426 0.2452 0.2514 0.2774 0.2591 0.2645 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88303969 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.36799068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75023583 PAW double counting = 62440.33773397 -60820.09551179 entropy T*S EENTRO = 0.00262287 eigenvalues EBANDS = -2641.60739353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07138680 eV energy without entropy = -417.07400967 energy(sigma->0) = -417.07226109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2655 total energy-change (2. order) :-0.4749297E-04 (-0.1801545E-07) number of electron 674.0000015 magnetization -0.0017867 augmentation part 200.1714226 magnetization -0.0010987 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.237689 electrons x Angstroem Tr[quadrupol] -14403.756162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001653 eV added-field ion interaction 14.944706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10457E-03 rms(broyden)= 0.10207E-03 rms(prec ) = 0.10934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 12.3276 10.9322 5.2331 2.6476 2.3742 2.3742 2.1966 1.7387 1.2405 1.2405 1.0414 1.0414 1.1112 1.1112 1.0710 0.8638 0.6948 0.6948 0.6304 0.6304 0.5817 0.5817 0.0655 0.4991 0.4180 0.3925 0.3607 0.1655 0.1738 0.1720 0.1708 0.3448 0.3243 0.3141 0.3028 0.2301 0.2826 0.2752 0.2703 0.2594 0.2594 0.2508 0.2451 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.59523313 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.37098423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75021481 PAW double counting = 62440.33169972 -60820.08933990 entropy T*S EENTRO = 0.00262217 eigenvalues EBANDS = -2642.31675682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07143429 eV energy without entropy = -417.07405646 energy(sigma->0) = -417.07230835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2549 total energy-change (2. order) :-0.4259613E-04 (-0.1642387E-07) number of electron 674.0000015 magnetization -0.0009746 augmentation part 200.1714313 magnetization -0.0003497 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.237757 electrons x Angstroem Tr[quadrupol] -14403.754451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction 14.948942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12152E-03 rms(broyden)= 0.11937E-03 rms(prec ) = 0.13339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 11.6500 7.5090 5.4335 2.5241 2.3715 2.2999 2.2999 1.5236 1.2882 0.8156 0.8156 1.0243 0.9490 0.9490 0.7695 0.7695 0.6672 0.6035 0.6035 0.5335 0.5335 0.0582 0.4286 0.3850 0.1725 0.1707 0.1654 0.3477 0.3328 0.3170 0.2285 0.3046 0.2831 0.2831 0.2709 0.2678 0.2530 0.2417 0.2458 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.59946767 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.37635831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75017002 PAW double counting = 62440.32660771 -60820.08428364 entropy T*S EENTRO = 0.00262363 eigenvalues EBANDS = -2642.31558080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07147689 eV energy without entropy = -417.07410051 energy(sigma->0) = -417.07235143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.2393834E-04 (-0.1761682E-07) number of electron 674.0000015 magnetization -0.0007298 augmentation part 200.1714142 magnetization -0.0003732 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.237795 electrons x Angstroem Tr[quadrupol] -14403.753257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction 14.951317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79624E-04 rms(broyden)= 0.76310E-04 rms(prec ) = 0.88694E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 11.6588 7.4927 5.9512 3.1240 2.3476 2.2851 2.2851 1.5750 1.4891 1.1097 0.8366 0.8366 0.9715 0.9715 0.7689 0.7689 0.0572 0.6765 0.6139 0.6139 0.4951 0.4951 0.4962 0.4418 0.3859 0.1654 0.1725 0.1707 0.1958 0.3456 0.3319 0.3116 0.3032 0.2299 0.2808 0.2808 0.2421 0.2449 0.2533 0.2701 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.60184251 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.38667672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75019384 PAW double counting = 62440.34097743 -60820.09870889 entropy T*S EENTRO = 0.00262193 eigenvalues EBANDS = -2642.30762777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07150083 eV energy without entropy = -417.07412276 energy(sigma->0) = -417.07237480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2630 total energy-change (2. order) :-0.2335205E-04 (-0.1932858E-07) number of electron 674.0000015 magnetization -0.0005476 augmentation part 200.1714118 magnetization -0.0003025 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.237840 electrons x Angstroem Tr[quadrupol] -14403.536190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001655 eV added-field ion interaction 10.696414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54776E-04 rms(broyden)= 0.49838E-04 rms(prec ) = 0.59638E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 11.6588 7.9170 6.7026 3.5676 2.3842 2.3842 2.0887 1.6937 1.4418 1.3008 0.8632 0.8632 0.9561 0.9561 0.7995 0.7351 0.7351 0.0570 0.6614 0.5156 0.5156 0.5899 0.5899 0.4449 0.3886 0.1725 0.1706 0.1653 0.1855 0.3509 0.3354 0.3329 0.3102 0.3041 0.2305 0.2804 0.2804 0.2700 0.2421 0.2451 0.2533 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34693837 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.38975700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75018706 PAW double counting = 62440.35521790 -60820.11306916 entropy T*S EENTRO = 0.00262220 eigenvalues EBANDS = -2638.04954039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07152418 eV energy without entropy = -417.07414638 energy(sigma->0) = -417.07239824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2509 total energy-change (2. order) :-0.1250775E-04 (-0.1266670E-07) number of electron 674.0000015 magnetization -0.0007543 augmentation part 200.1714063 magnetization -0.0005853 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.237755 electrons x Angstroem Tr[quadrupol] -14403.463560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction 9.273816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91348E-04 rms(broyden)= 0.88469E-04 rms(prec ) = 0.12793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 11.6786 8.7582 6.7038 3.6561 2.4566 2.4566 1.8941 1.8941 1.4770 1.3186 0.8694 0.8694 0.9534 0.9534 0.8332 0.7471 0.7471 0.6808 0.5311 0.5311 0.5902 0.5902 0.0433 0.4451 0.4228 0.3901 0.1725 0.1706 0.1653 0.1843 0.3580 0.3373 0.3239 0.3103 0.3037 0.2272 0.2792 0.2792 0.2707 0.2422 0.2456 0.2538 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.92434206 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.39325583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75019057 PAW double counting = 62440.35906584 -60820.11697807 entropy T*S EENTRO = 0.00262187 eigenvalues EBANDS = -2636.62339998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07153669 eV energy without entropy = -417.07415856 energy(sigma->0) = -417.07241064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.4609428E-05 (-0.4421993E-08) number of electron 674.0000015 magnetization -0.0007543 augmentation part 200.1714063 magnetization -0.0005853 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.237699 electrons x Angstroem Tr[quadrupol] -14403.463592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001653 eV added-field ion interaction 9.271640 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.92216690 Ewald energy TEWEN = 350060.07524353 -Hartree energ DENC = -399881.39862350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75019723 PAW double counting = 62440.35758349 -60820.11551497 entropy T*S EENTRO = 0.00262197 eigenvalues EBANDS = -2636.61584925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07154129 eV energy without entropy = -417.07416326 energy(sigma->0) = -417.07241528 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0231 2 -74.0218 3 -74.0238 4 -74.0202 5 -74.0186 6 -74.0026 7 -74.0207 8 -74.0183 9 -74.0038 10 -74.0191 11 -74.0210 12 -74.0199 13 -74.0033 14 -74.0179 15 -74.0183 16 -74.0035 17 -74.5246 18 -74.5171 19 -74.5243 20 -74.5074 21 -74.5229 22 -74.5083 23 -74.5186 24 -74.4882 25 -74.5238 26 -74.5262 27 -74.5098 28 -74.4954 29 -74.5389 30 -74.5338 31 -74.4913 32 -74.5348 33 -74.4869 34 -74.4785 35 -74.4998 36 -74.4910 37 -74.4889 38 -74.4941 39 -74.4948 40 -74.4888 41 -74.4891 42 -74.4981 43 -74.4954 44 -74.4943 45 -74.4928 46 -74.4983 47 -74.4950 48 -74.4866 49 -74.0338 50 -73.9651 51 -74.3026 52 -73.9726 53 -73.9676 54 -73.9869 55 -73.9618 56 -74.0023 57 -73.9661 58 -73.9671 59 -73.9827 60 -73.9964 61 -73.9960 62 -73.9806 63 -74.0031 64 -73.9955 65 -41.5663 66 -41.3376 67 -40.0633 68 -40.8192 69 -78.2427 70 -77.3568 71 -75.7647 72 -76.0216 73 -94.1318 E-fermi : -0.3272 XC(G=0): -5.1549 alpha+bet : -5.3700 Fermi energy: -0.3272139361 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6246 1.00000 3 -21.6858 1.00000 4 -20.5542 1.00000 5 -10.4271 1.00000 6 -10.2299 1.00000 7 -9.9542 1.00000 8 -9.6927 1.00000 9 -8.6049 1.00000 10 -8.1254 1.00000 11 -8.1202 1.00000 12 -8.1182 1.00000 13 -8.1139 1.00000 14 -8.1080 1.00000 15 -8.1064 1.00000 16 -7.8376 1.00000 17 -7.4760 1.00000 18 -7.4222 1.00000 19 -7.2181 1.00000 20 -7.1843 1.00000 21 -7.1801 1.00000 22 -7.1339 1.00000 23 -7.0410 1.00000 24 -7.0395 1.00000 25 -7.0385 1.00000 26 -7.0341 1.00000 27 -7.0325 1.00000 28 -7.0305 1.00000 29 -7.0291 1.00000 30 -7.0269 1.00000 31 -6.8807 1.00000 32 -6.5792 1.00000 33 -6.5755 1.00000 34 -6.5700 1.00000 35 -6.2964 1.00000 36 -6.2874 1.00000 37 -6.2866 1.00000 38 -6.2803 1.00000 39 -6.2745 1.00000 40 -6.2718 1.00000 41 -6.2697 1.00000 42 -6.2670 1.00000 43 -6.2656 1.00000 44 -6.2646 1.00000 45 -6.2642 1.00000 46 -6.2620 1.00000 47 -6.2616 1.00000 48 -6.2588 1.00000 49 -6.2563 1.00000 50 -6.2162 1.00000 51 -6.1789 1.00000 52 -6.1768 1.00000 53 -6.1677 1.00000 54 -6.1313 1.00000 55 -6.1222 1.00000 56 -6.1171 1.00000 57 -6.1149 1.00000 58 -6.1102 1.00000 59 -6.1059 1.00000 60 -6.0444 1.00000 61 -5.9460 1.00000 62 -5.9174 1.00000 63 -5.9137 1.00000 64 -5.9125 1.00000 65 -5.9071 1.00000 66 -5.8981 1.00000 67 -5.8304 1.00000 68 -5.7938 1.00000 69 -5.7909 1.00000 70 -5.7864 1.00000 71 -5.7846 1.00000 72 -5.7832 1.00000 73 -5.7395 1.00000 74 -5.4499 1.00000 75 -5.4411 1.00000 76 -5.4393 1.00000 77 -5.4381 1.00000 78 -5.4365 1.00000 79 -5.4341 1.00000 80 -5.3824 1.00000 81 -5.3597 1.00000 82 -5.3547 1.00000 83 -5.2962 1.00000 84 -5.2891 1.00000 85 -5.2855 1.00000 86 -5.2851 1.00000 87 -5.2844 1.00000 88 -5.2655 1.00000 89 -5.2493 1.00000 90 -5.2482 1.00000 91 -5.2436 1.00000 92 -5.2407 1.00000 93 -5.2367 1.00000 94 -5.2337 1.00000 95 -4.9741 1.00000 96 -4.8564 1.00000 97 -4.8442 1.00000 98 -4.8416 1.00000 99 -4.8381 1.00000 100 -4.8321 1.00000 101 -4.8054 1.00000 102 -4.7852 1.00000 103 -4.7835 1.00000 104 -4.7777 1.00000 105 -4.7748 1.00000 106 -4.7731 1.00000 107 -4.7718 1.00000 108 -4.7709 1.00000 109 -4.7665 1.00000 110 -4.7663 1.00000 111 -4.7622 1.00000 112 -4.7594 1.00000 113 -4.7219 1.00000 114 -4.6343 1.00000 115 -4.6278 1.00000 116 -4.6239 1.00000 117 -4.6211 1.00000 118 -4.6193 1.00000 119 -4.5567 1.00000 120 -4.3867 1.00000 121 -4.3559 1.00000 122 -4.3456 1.00000 123 -4.3408 1.00000 124 -4.3366 1.00000 125 -4.3339 1.00000 126 -4.3304 1.00000 127 -4.3270 1.00000 128 -4.3249 1.00000 129 -4.2738 1.00000 130 -4.2405 1.00000 131 -4.2349 1.00000 132 -4.2217 1.00000 133 -4.1920 1.00000 134 -4.1871 1.00000 135 -4.1748 1.00000 136 -4.1733 1.00000 137 -4.1699 1.00000 138 -4.1687 1.00000 139 -4.1429 1.00000 140 -4.0349 1.00000 141 -4.0263 1.00000 142 -4.0223 1.00000 143 -4.0183 1.00000 144 -4.0159 1.00000 145 -4.0109 1.00000 146 -4.0080 1.00000 147 -4.0037 1.00000 148 -3.9840 1.00000 149 -3.8979 1.00000 150 -3.8958 1.00000 151 -3.8049 1.00000 152 -3.8013 1.00000 153 -3.7963 1.00000 154 -3.7948 1.00000 155 -3.7904 1.00000 156 -3.7730 1.00000 157 -3.7170 1.00000 158 -3.7098 1.00000 159 -3.7063 1.00000 160 -3.5641 1.00000 161 -3.5496 1.00000 162 -3.5491 1.00000 163 -3.5462 1.00000 164 -3.5435 1.00000 165 -3.5344 1.00000 166 -3.4742 1.00000 167 -3.4628 1.00000 168 -3.4583 1.00000 169 -3.4554 1.00000 170 -3.4441 1.00000 171 -3.4387 1.00000 172 -3.4351 1.00000 173 -3.4323 1.00000 174 -3.3888 1.00000 175 -3.3845 1.00000 176 -3.3727 1.00000 177 -3.3631 1.00000 178 -3.3579 1.00000 179 -3.3555 1.00000 180 -3.3550 1.00000 181 -3.3521 1.00000 182 -3.3497 1.00000 183 -3.3484 1.00000 184 -3.3460 1.00000 185 -3.3442 1.00000 186 -3.3414 1.00000 187 -3.3372 1.00000 188 -3.3366 1.00000 189 -3.3307 1.00000 190 -3.3295 1.00000 191 -3.3265 1.00000 192 -3.3249 1.00000 193 -3.3120 1.00000 194 -3.2376 1.00000 195 -3.2129 1.00000 196 -3.2125 1.00000 197 -3.2043 1.00000 198 -3.1995 1.00000 199 -3.1983 1.00000 200 -3.1915 1.00000 201 -3.1522 1.00000 202 -3.1515 1.00000 203 -3.1431 1.00000 204 -3.1356 1.00000 205 -3.1303 1.00000 206 -3.1063 1.00000 207 -3.0972 1.00000 208 -3.0553 1.00000 209 -3.0517 1.00000 210 -3.0497 1.00000 211 -3.0300 1.00000 212 -3.0269 1.00000 213 -3.0230 1.00000 214 -3.0061 1.00000 215 -2.9836 1.00000 216 -2.9316 1.00000 217 -2.7211 1.00000 218 -2.6511 1.00000 219 -2.6470 1.00000 220 -2.6461 1.00000 221 -2.6447 1.00000 222 -2.6422 1.00000 223 -2.6373 1.00000 224 -2.5717 1.00000 225 -2.5697 1.00000 226 -2.5675 1.00000 227 -2.5632 1.00000 228 -2.5629 1.00000 229 -2.5590 1.00000 230 -2.5455 1.00000 231 -2.5418 1.00000 232 -2.5367 1.00000 233 -2.4601 1.00000 234 -2.4508 1.00000 235 -2.4252 1.00000 236 -2.3855 1.00000 237 -2.3814 1.00000 238 -2.3754 1.00000 239 -2.3737 1.00000 240 -2.3713 1.00000 241 -2.3626 1.00000 242 -2.2903 1.00000 243 -2.2723 1.00000 244 -2.2680 1.00000 245 -2.2632 1.00000 246 -2.2612 1.00000 247 -2.1665 1.00000 248 -2.0097 1.00000 249 -2.0013 1.00000 250 -1.9984 1.00000 251 -1.9804 1.00000 252 -1.9797 1.00000 253 -1.9780 1.00000 254 -1.9271 1.00000 255 -1.9132 1.00000 256 -1.9073 1.00000 257 -1.8967 1.00000 258 -1.8851 1.00000 259 -1.8807 1.00000 260 -1.8790 1.00000 261 -1.8778 1.00000 262 -1.8467 1.00000 263 -1.8463 1.00000 264 -1.8431 1.00000 265 -1.8410 1.00000 266 -1.8400 1.00000 267 -1.8345 1.00000 268 -1.7027 1.00000 269 -1.6943 1.00000 270 -1.6918 1.00000 271 -1.6797 1.00000 272 -1.6778 1.00000 273 -1.6608 1.00000 274 -1.6587 1.00000 275 -1.6138 1.00000 276 -1.6020 1.00000 277 -1.5974 1.00000 278 -1.5939 1.00000 279 -1.5738 1.00000 280 -1.5553 1.00000 281 -1.5538 1.00000 282 -1.5460 1.00000 283 -1.5416 1.00000 284 -1.5392 1.00000 285 -1.5379 1.00000 286 -1.5324 1.00000 287 -1.4105 1.00000 288 -1.4099 1.00000 289 -1.3973 1.00000 290 -1.3949 1.00000 291 -1.3906 1.00000 292 -1.3884 1.00000 293 -1.3654 1.00000 294 -1.3449 1.00000 295 -1.2917 1.00000 296 -1.2871 1.00000 297 -1.2751 1.00000 298 -1.1011 1.00000 299 -1.0961 1.00000 300 -1.0675 1.00000 301 -0.8986 1.00000 302 -0.8894 1.00000 303 -0.8683 1.00000 304 -0.8619 1.00000 305 -0.8591 1.00000 306 -0.8555 1.00000 307 -0.8148 1.00000 308 -0.8128 1.00000 309 -0.7763 1.00000 310 -0.6748 1.00000 311 -0.6677 1.00000 312 -0.6645 1.00000 313 -0.6590 1.00000 314 -0.6563 1.00000 315 -0.5920 1.00000 316 -0.5645 1.00000 317 -0.5553 1.00000 318 -0.4910 1.00002 319 -0.4661 1.00031 320 -0.4639 1.00038 321 -0.4564 1.00079 322 -0.3596 0.93989 323 -0.3495 0.83919 324 -0.3045 0.15649 325 -0.3017 0.12426 326 -0.2877 0.01254 327 -0.2863 0.00542 328 -0.2847 -0.00175 329 -0.2824 -0.01074 330 -0.2819 -0.01243 331 -0.2787 -0.02186 332 -0.2763 -0.02686 333 -0.2754 -0.02849 334 -0.2743 -0.03015 335 -0.2563 -0.03107 336 -0.2391 -0.01594 337 -0.2362 -0.01368 338 -0.2337 -0.01185 339 -0.0865 -0.00000 340 -0.0832 -0.00000 341 -0.0705 -0.00000 342 -0.0622 -0.00000 343 -0.0603 -0.00000 344 -0.0575 -0.00000 345 -0.0537 -0.00000 346 -0.0534 -0.00000 347 -0.0347 -0.00000 348 -0.0332 -0.00000 349 -0.0291 -0.00000 350 -0.0252 -0.00000 351 -0.0228 -0.00000 352 -0.0201 -0.00000 353 0.1126 -0.00000 354 0.2326 -0.00000 355 0.2347 -0.00000 356 0.2382 -0.00000 357 0.2611 -0.00000 358 0.2632 -0.00000 359 0.2745 -0.00000 360 0.3768 -0.00000 361 0.6099 -0.00000 362 0.6141 -0.00000 363 0.6675 -0.00000 364 1.7239 0.00000 365 1.7249 0.00000 366 1.7266 0.00000 367 1.7290 0.00000 368 1.7301 0.00000 369 1.7309 0.00000 370 1.9513 0.00000 371 2.0113 0.00000 372 2.0411 0.00000 373 2.0494 0.00000 374 2.0628 0.00000 375 2.0661 0.00000 376 2.0755 0.00000 377 2.0799 0.00000 378 2.2046 0.00000 379 2.2424 0.00000 380 2.2465 0.00000 381 2.2561 0.00000 382 2.2629 0.00000 383 2.2686 0.00000 384 2.2989 0.00000 385 2.3952 0.00000 386 2.3994 0.00000 387 2.4354 0.00000 388 2.5824 0.00000 389 2.7437 0.00000 390 2.7504 0.00000 391 2.7557 0.00000 392 3.3497 0.00000 393 3.3747 0.00000 394 3.3797 0.00000 395 3.3868 0.00000 396 3.4023 0.00000 397 3.4883 0.00000 398 4.0902 0.00000 399 4.1759 0.00000 400 4.2562 0.00000 401 4.3587 0.00000 402 4.3844 0.00000 403 4.4512 0.00000 404 4.6470 0.00000 405 5.1403 0.00000 406 5.1989 0.00000 407 5.2027 0.00000 408 5.2254 0.00000 409 5.2532 0.00000 410 5.2612 0.00000 411 5.3024 0.00000 412 5.3544 0.00000 413 5.4625 0.00000 414 5.6197 0.00000 415 5.6388 0.00000 416 5.7153 0.00000 417 5.7343 0.00000 418 5.7656 0.00000 419 5.7888 0.00000 420 5.9095 0.00000 421 5.9569 0.00000 422 6.0523 0.00000 423 6.0885 0.00000 424 6.2034 0.00000 425 6.2410 0.00000 426 6.2936 0.00000 427 6.3150 0.00000 428 6.3684 0.00000 429 6.4005 0.00000 430 6.5795 0.00000 431 6.6977 0.00000 432 6.7849 0.00000 433 6.8043 0.00000 434 6.8522 0.00000 435 6.8881 0.00000 436 6.9254 0.00000 437 7.0297 0.00000 438 7.0462 0.00000 439 7.0591 0.00000 440 7.0696 0.00000 441 7.1649 0.00000 442 7.2228 0.00000 443 7.2872 0.00000 444 7.3379 0.00000 445 7.3837 0.00000 446 7.4184 0.00000 447 7.4610 0.00000 448 7.5175 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3113 1.00000 2 -22.6245 1.00000 3 -21.6856 1.00000 4 -20.5541 1.00000 5 -10.4268 1.00000 6 -10.2297 1.00000 7 -9.7132 1.00000 8 -9.6901 1.00000 9 -9.0311 1.00000 10 -8.4233 1.00000 11 -8.4204 1.00000 12 -8.3656 1.00000 13 -7.8511 1.00000 14 -7.7151 1.00000 15 -7.5324 1.00000 16 -7.5298 1.00000 17 -7.4010 1.00000 18 -7.2429 1.00000 19 -7.2277 1.00000 20 -7.1958 1.00000 21 -7.1945 1.00000 22 -7.1894 1.00000 23 -7.0411 1.00000 24 -7.0132 1.00000 25 -6.9681 1.00000 26 -6.9445 1.00000 27 -6.8542 1.00000 28 -6.8504 1.00000 29 -6.8145 1.00000 30 -6.7894 1.00000 31 -6.7823 1.00000 32 -6.6931 1.00000 33 -6.6829 1.00000 34 -6.6477 1.00000 35 -6.5726 1.00000 36 -6.5683 1.00000 37 -6.5544 1.00000 38 -6.4649 1.00000 39 -6.4522 1.00000 40 -6.4491 1.00000 41 -6.4303 1.00000 42 -6.4254 1.00000 43 -6.3311 1.00000 44 -6.3233 1.00000 45 -6.3063 1.00000 46 -6.2760 1.00000 47 -6.2222 1.00000 48 -6.2113 1.00000 49 -6.1959 1.00000 50 -6.1448 1.00000 51 -6.1404 1.00000 52 -6.1173 1.00000 53 -6.1149 1.00000 54 -6.1041 1.00000 55 -6.1034 1.00000 56 -6.0851 1.00000 57 -6.0685 1.00000 58 -6.0576 1.00000 59 -6.0523 1.00000 60 -6.0444 1.00000 61 -6.0397 1.00000 62 -6.0363 1.00000 63 -6.0342 1.00000 64 -6.0160 1.00000 65 -5.9641 1.00000 66 -5.9602 1.00000 67 -5.8982 1.00000 68 -5.8802 1.00000 69 -5.8529 1.00000 70 -5.8207 1.00000 71 -5.7855 1.00000 72 -5.7583 1.00000 73 -5.7136 1.00000 74 -5.7068 1.00000 75 -5.7054 1.00000 76 -5.6626 1.00000 77 -5.6214 1.00000 78 -5.6139 1.00000 79 -5.5081 1.00000 80 -5.5049 1.00000 81 -5.4004 1.00000 82 -5.3936 1.00000 83 -5.3452 1.00000 84 -5.3382 1.00000 85 -5.3109 1.00000 86 -5.2886 1.00000 87 -5.2754 1.00000 88 -5.1840 1.00000 89 -5.1782 1.00000 90 -5.1657 1.00000 91 -5.1609 1.00000 92 -5.1259 1.00000 93 -5.1040 1.00000 94 -5.1007 1.00000 95 -5.0915 1.00000 96 -5.0546 1.00000 97 -5.0036 1.00000 98 -4.9910 1.00000 99 -4.9594 1.00000 100 -4.9293 1.00000 101 -4.9012 1.00000 102 -4.8850 1.00000 103 -4.8712 1.00000 104 -4.8462 1.00000 105 -4.8392 1.00000 106 -4.8266 1.00000 107 -4.8166 1.00000 108 -4.7811 1.00000 109 -4.7204 1.00000 110 -4.7107 1.00000 111 -4.6904 1.00000 112 -4.6707 1.00000 113 -4.6562 1.00000 114 -4.6435 1.00000 115 -4.6009 1.00000 116 -4.5888 1.00000 117 -4.5568 1.00000 118 -4.4657 1.00000 119 -4.4596 1.00000 120 -4.4431 1.00000 121 -4.4237 1.00000 122 -4.4143 1.00000 123 -4.3503 1.00000 124 -4.3419 1.00000 125 -4.3327 1.00000 126 -4.2569 1.00000 127 -4.2556 1.00000 128 -4.2499 1.00000 129 -4.2460 1.00000 130 -4.2269 1.00000 131 -4.2111 1.00000 132 -4.1535 1.00000 133 -4.1480 1.00000 134 -4.1468 1.00000 135 -4.1368 1.00000 136 -4.1269 1.00000 137 -4.0929 1.00000 138 -4.0921 1.00000 139 -4.0794 1.00000 140 -4.0555 1.00000 141 -4.0509 1.00000 142 -4.0204 1.00000 143 -4.0177 1.00000 144 -3.9883 1.00000 145 -3.9652 1.00000 146 -3.9425 1.00000 147 -3.8690 1.00000 148 -3.8544 1.00000 149 -3.8452 1.00000 150 -3.8396 1.00000 151 -3.8302 1.00000 152 -3.8275 1.00000 153 -3.8078 1.00000 154 -3.7670 1.00000 155 -3.7576 1.00000 156 -3.7340 1.00000 157 -3.7171 1.00000 158 -3.7115 1.00000 159 -3.6951 1.00000 160 -3.6881 1.00000 161 -3.6522 1.00000 162 -3.6483 1.00000 163 -3.6441 1.00000 164 -3.6302 1.00000 165 -3.6264 1.00000 166 -3.6145 1.00000 167 -3.5928 1.00000 168 -3.5856 1.00000 169 -3.5812 1.00000 170 -3.5346 1.00000 171 -3.5274 1.00000 172 -3.5110 1.00000 173 -3.4959 1.00000 174 -3.4910 1.00000 175 -3.4836 1.00000 176 -3.4609 1.00000 177 -3.4553 1.00000 178 -3.4440 1.00000 179 -3.4411 1.00000 180 -3.4360 1.00000 181 -3.3823 1.00000 182 -3.3709 1.00000 183 -3.3468 1.00000 184 -3.3364 1.00000 185 -3.3268 1.00000 186 -3.3152 1.00000 187 -3.3099 1.00000 188 -3.3030 1.00000 189 -3.2947 1.00000 190 -3.2910 1.00000 191 -3.2800 1.00000 192 -3.2709 1.00000 193 -3.2567 1.00000 194 -3.2525 1.00000 195 -3.2384 1.00000 196 -3.2312 1.00000 197 -3.2051 1.00000 198 -3.1925 1.00000 199 -3.1789 1.00000 200 -3.0954 1.00000 201 -3.0769 1.00000 202 -3.0585 1.00000 203 -3.0009 1.00000 204 -2.9918 1.00000 205 -2.9826 1.00000 206 -2.9772 1.00000 207 -2.9666 1.00000 208 -2.9520 1.00000 209 -2.8811 1.00000 210 -2.8646 1.00000 211 -2.8587 1.00000 212 -2.8522 1.00000 213 -2.8450 1.00000 214 -2.7269 1.00000 215 -2.7077 1.00000 216 -2.6978 1.00000 217 -2.6939 1.00000 218 -2.6829 1.00000 219 -2.6698 1.00000 220 -2.6465 1.00000 221 -2.5371 1.00000 222 -2.5291 1.00000 223 -2.5239 1.00000 224 -2.5193 1.00000 225 -2.5130 1.00000 226 -2.5083 1.00000 227 -2.5042 1.00000 228 -2.5013 1.00000 229 -2.4981 1.00000 230 -2.4911 1.00000 231 -2.4835 1.00000 232 -2.4636 1.00000 233 -2.4308 1.00000 234 -2.4242 1.00000 235 -2.4123 1.00000 236 -2.4048 1.00000 237 -2.3245 1.00000 238 -2.3178 1.00000 239 -2.3082 1.00000 240 -2.2996 1.00000 241 -2.2647 1.00000 242 -2.2401 1.00000 243 -2.2346 1.00000 244 -2.1771 1.00000 245 -2.1296 1.00000 246 -2.1109 1.00000 247 -2.1074 1.00000 248 -2.0670 1.00000 249 -2.0534 1.00000 250 -2.0346 1.00000 251 -2.0286 1.00000 252 -1.9376 1.00000 253 -1.9292 1.00000 254 -1.9213 1.00000 255 -1.9106 1.00000 256 -1.8544 1.00000 257 -1.8477 1.00000 258 -1.7770 1.00000 259 -1.7309 1.00000 260 -1.7260 1.00000 261 -1.7188 1.00000 262 -1.7098 1.00000 263 -1.6982 1.00000 264 -1.6896 1.00000 265 -1.6727 1.00000 266 -1.6546 1.00000 267 -1.5749 1.00000 268 -1.5539 1.00000 269 -1.5400 1.00000 270 -1.5347 1.00000 271 -1.5333 1.00000 272 -1.5202 1.00000 273 -1.4892 1.00000 274 -1.4704 1.00000 275 -1.4580 1.00000 276 -1.4459 1.00000 277 -1.4382 1.00000 278 -1.4326 1.00000 279 -1.4282 1.00000 280 -1.4179 1.00000 281 -1.4026 1.00000 282 -1.3928 1.00000 283 -1.3686 1.00000 284 -1.3582 1.00000 285 -1.3387 1.00000 286 -1.3150 1.00000 287 -1.3113 1.00000 288 -1.2705 1.00000 289 -1.2572 1.00000 290 -1.2463 1.00000 291 -1.2412 1.00000 292 -1.1872 1.00000 293 -1.1813 1.00000 294 -1.1754 1.00000 295 -1.1713 1.00000 296 -1.1456 1.00000 297 -1.1129 1.00000 298 -1.0167 1.00000 299 -1.0015 1.00000 300 -0.9770 1.00000 301 -0.9675 1.00000 302 -0.9552 1.00000 303 -0.9483 1.00000 304 -0.9297 1.00000 305 -0.9030 1.00000 306 -0.8816 1.00000 307 -0.8439 1.00000 308 -0.8406 1.00000 309 -0.8181 1.00000 310 -0.7754 1.00000 311 -0.7659 1.00000 312 -0.7639 1.00000 313 -0.7408 1.00000 314 -0.7140 1.00000 315 -0.6947 1.00000 316 -0.6922 1.00000 317 -0.6497 1.00000 318 -0.6435 1.00000 319 -0.6358 1.00000 320 -0.6300 1.00000 321 -0.5836 1.00000 322 -0.5792 1.00000 323 -0.5466 1.00000 324 -0.5357 1.00000 325 -0.5170 1.00000 326 -0.5121 1.00000 327 -0.5090 1.00000 328 -0.5042 1.00000 329 -0.4954 1.00001 330 -0.4675 1.00026 331 -0.4633 1.00041 332 -0.4579 1.00069 333 -0.4554 1.00087 334 -0.4358 1.00442 335 -0.4327 1.00553 336 -0.3838 1.03393 337 -0.3476 0.81578 338 -0.3244 0.45242 339 -0.3151 0.30220 340 -0.3030 0.13836 341 -0.2631 -0.03498 342 -0.2586 -0.03273 343 -0.2530 -0.02835 344 -0.2513 -0.02680 345 -0.2415 -0.01793 346 -0.2380 -0.01504 347 -0.2219 -0.00559 348 -0.2210 -0.00524 349 -0.0949 -0.00000 350 -0.0719 -0.00000 351 -0.0609 -0.00000 352 -0.0222 -0.00000 353 -0.0131 -0.00000 354 0.0019 -0.00000 355 0.0079 -0.00000 356 0.0161 -0.00000 357 0.2137 -0.00000 358 0.3208 -0.00000 359 0.3380 -0.00000 360 0.3412 -0.00000 361 0.4518 -0.00000 362 0.4991 -0.00000 363 0.5090 -0.00000 364 0.5181 -0.00000 365 0.6223 -0.00000 366 1.1609 0.00000 367 1.2678 0.00000 368 1.2757 0.00000 369 1.3500 0.00000 370 1.4636 0.00000 371 1.5571 0.00000 372 1.6066 0.00000 373 1.6434 0.00000 374 1.6456 0.00000 375 1.7438 0.00000 376 1.8534 0.00000 377 1.9633 0.00000 378 1.9761 0.00000 379 2.1417 0.00000 380 2.1538 0.00000 381 2.4834 0.00000 382 2.6373 0.00000 383 2.6580 0.00000 384 2.6769 0.00000 385 2.7164 0.00000 386 2.8648 0.00000 387 2.9817 0.00000 388 3.1878 0.00000 389 3.1894 0.00000 390 3.2304 0.00000 391 3.2533 0.00000 392 3.6594 0.00000 393 3.7005 0.00000 394 3.7874 0.00000 395 3.8509 0.00000 396 3.9240 0.00000 397 3.9683 0.00000 398 3.9961 0.00000 399 4.1099 0.00000 400 4.1312 0.00000 401 4.5812 0.00000 402 4.9023 0.00000 403 4.9223 0.00000 404 4.9494 0.00000 405 5.0928 0.00000 406 5.1419 0.00000 407 5.2230 0.00000 408 5.2474 0.00000 409 5.3116 0.00000 410 5.3390 0.00000 411 5.3665 0.00000 412 5.4315 0.00000 413 5.5940 0.00000 414 5.6318 0.00000 415 5.6716 0.00000 416 5.7630 0.00000 417 5.8085 0.00000 418 5.8240 0.00000 419 5.8459 0.00000 420 5.8575 0.00000 421 5.8624 0.00000 422 5.8734 0.00000 423 5.9188 0.00000 424 5.9550 0.00000 425 5.9949 0.00000 426 6.0544 0.00000 427 6.2148 0.00000 428 6.2700 0.00000 429 6.3892 0.00000 430 6.4296 0.00000 431 6.4996 0.00000 432 6.5440 0.00000 433 6.5903 0.00000 434 6.6155 0.00000 435 6.6352 0.00000 436 6.6617 0.00000 437 6.6721 0.00000 438 6.7030 0.00000 439 6.7598 0.00000 440 6.7946 0.00000 441 6.8170 0.00000 442 6.8905 0.00000 443 6.9155 0.00000 444 7.0113 0.00000 445 7.0847 0.00000 446 7.1322 0.00000 447 7.2344 0.00000 448 7.3664 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6245 1.00000 3 -21.6856 1.00000 4 -20.5542 1.00000 5 -10.4269 1.00000 6 -10.2296 1.00000 7 -9.7119 1.00000 8 -9.6913 1.00000 9 -9.0314 1.00000 10 -8.4237 1.00000 11 -8.4196 1.00000 12 -8.3656 1.00000 13 -7.8495 1.00000 14 -7.7180 1.00000 15 -7.5321 1.00000 16 -7.5290 1.00000 17 -7.4031 1.00000 18 -7.2424 1.00000 19 -7.2275 1.00000 20 -7.1959 1.00000 21 -7.1943 1.00000 22 -7.1907 1.00000 23 -7.0375 1.00000 24 -7.0126 1.00000 25 -6.9693 1.00000 26 -6.9445 1.00000 27 -6.8546 1.00000 28 -6.8500 1.00000 29 -6.8138 1.00000 30 -6.7890 1.00000 31 -6.7818 1.00000 32 -6.6937 1.00000 33 -6.6839 1.00000 34 -6.6485 1.00000 35 -6.5731 1.00000 36 -6.5679 1.00000 37 -6.5575 1.00000 38 -6.4654 1.00000 39 -6.4524 1.00000 40 -6.4490 1.00000 41 -6.4310 1.00000 42 -6.4241 1.00000 43 -6.3330 1.00000 44 -6.3231 1.00000 45 -6.3064 1.00000 46 -6.2757 1.00000 47 -6.2198 1.00000 48 -6.2092 1.00000 49 -6.1949 1.00000 50 -6.1438 1.00000 51 -6.1408 1.00000 52 -6.1168 1.00000 53 -6.1152 1.00000 54 -6.1044 1.00000 55 -6.1036 1.00000 56 -6.0849 1.00000 57 -6.0700 1.00000 58 -6.0552 1.00000 59 -6.0502 1.00000 60 -6.0436 1.00000 61 -6.0393 1.00000 62 -6.0366 1.00000 63 -6.0326 1.00000 64 -6.0146 1.00000 65 -5.9654 1.00000 66 -5.9597 1.00000 67 -5.9015 1.00000 68 -5.8808 1.00000 69 -5.8547 1.00000 70 -5.8205 1.00000 71 -5.7845 1.00000 72 -5.7579 1.00000 73 -5.7134 1.00000 74 -5.7061 1.00000 75 -5.7031 1.00000 76 -5.6617 1.00000 77 -5.6233 1.00000 78 -5.6148 1.00000 79 -5.5093 1.00000 80 -5.5054 1.00000 81 -5.3988 1.00000 82 -5.3954 1.00000 83 -5.3424 1.00000 84 -5.3382 1.00000 85 -5.3048 1.00000 86 -5.2887 1.00000 87 -5.2835 1.00000 88 -5.1841 1.00000 89 -5.1786 1.00000 90 -5.1664 1.00000 91 -5.1601 1.00000 92 -5.1152 1.00000 93 -5.1049 1.00000 94 -5.0930 1.00000 95 -5.0910 1.00000 96 -5.0765 1.00000 97 -4.9970 1.00000 98 -4.9900 1.00000 99 -4.9522 1.00000 100 -4.9301 1.00000 101 -4.9206 1.00000 102 -4.8875 1.00000 103 -4.8659 1.00000 104 -4.8447 1.00000 105 -4.8422 1.00000 106 -4.8294 1.00000 107 -4.8176 1.00000 108 -4.7600 1.00000 109 -4.7163 1.00000 110 -4.7131 1.00000 111 -4.6904 1.00000 112 -4.6796 1.00000 113 -4.6613 1.00000 114 -4.6410 1.00000 115 -4.6028 1.00000 116 -4.5911 1.00000 117 -4.5596 1.00000 118 -4.4650 1.00000 119 -4.4590 1.00000 120 -4.4491 1.00000 121 -4.4230 1.00000 122 -4.4097 1.00000 123 -4.3634 1.00000 124 -4.3393 1.00000 125 -4.3198 1.00000 126 -4.2587 1.00000 127 -4.2546 1.00000 128 -4.2479 1.00000 129 -4.2348 1.00000 130 -4.2272 1.00000 131 -4.2147 1.00000 132 -4.1548 1.00000 133 -4.1478 1.00000 134 -4.1437 1.00000 135 -4.1419 1.00000 136 -4.1235 1.00000 137 -4.0947 1.00000 138 -4.0877 1.00000 139 -4.0784 1.00000 140 -4.0624 1.00000 141 -4.0442 1.00000 142 -4.0228 1.00000 143 -4.0146 1.00000 144 -3.9792 1.00000 145 -3.9613 1.00000 146 -3.9530 1.00000 147 -3.8666 1.00000 148 -3.8552 1.00000 149 -3.8431 1.00000 150 -3.8398 1.00000 151 -3.8304 1.00000 152 -3.8283 1.00000 153 -3.8055 1.00000 154 -3.7651 1.00000 155 -3.7579 1.00000 156 -3.7348 1.00000 157 -3.7180 1.00000 158 -3.7131 1.00000 159 -3.6954 1.00000 160 -3.6879 1.00000 161 -3.6557 1.00000 162 -3.6496 1.00000 163 -3.6457 1.00000 164 -3.6330 1.00000 165 -3.6260 1.00000 166 -3.6161 1.00000 167 -3.5970 1.00000 168 -3.5903 1.00000 169 -3.5856 1.00000 170 -3.5349 1.00000 171 -3.5285 1.00000 172 -3.5066 1.00000 173 -3.4998 1.00000 174 -3.4918 1.00000 175 -3.4876 1.00000 176 -3.4631 1.00000 177 -3.4618 1.00000 178 -3.4464 1.00000 179 -3.4430 1.00000 180 -3.4371 1.00000 181 -3.3808 1.00000 182 -3.3691 1.00000 183 -3.3474 1.00000 184 -3.3337 1.00000 185 -3.3295 1.00000 186 -3.3149 1.00000 187 -3.3085 1.00000 188 -3.3027 1.00000 189 -3.2944 1.00000 190 -3.2858 1.00000 191 -3.2771 1.00000 192 -3.2646 1.00000 193 -3.2563 1.00000 194 -3.2489 1.00000 195 -3.2429 1.00000 196 -3.2312 1.00000 197 -3.2060 1.00000 198 -3.1929 1.00000 199 -3.1783 1.00000 200 -3.0899 1.00000 201 -3.0748 1.00000 202 -3.0685 1.00000 203 -3.0024 1.00000 204 -2.9894 1.00000 205 -2.9856 1.00000 206 -2.9764 1.00000 207 -2.9700 1.00000 208 -2.9434 1.00000 209 -2.8808 1.00000 210 -2.8646 1.00000 211 -2.8565 1.00000 212 -2.8500 1.00000 213 -2.8411 1.00000 214 -2.7288 1.00000 215 -2.7073 1.00000 216 -2.6972 1.00000 217 -2.6947 1.00000 218 -2.6856 1.00000 219 -2.6768 1.00000 220 -2.6447 1.00000 221 -2.5387 1.00000 222 -2.5292 1.00000 223 -2.5259 1.00000 224 -2.5195 1.00000 225 -2.5119 1.00000 226 -2.5075 1.00000 227 -2.5051 1.00000 228 -2.5027 1.00000 229 -2.5006 1.00000 230 -2.4979 1.00000 231 -2.4759 1.00000 232 -2.4650 1.00000 233 -2.4338 1.00000 234 -2.4216 1.00000 235 -2.4125 1.00000 236 -2.4027 1.00000 237 -2.3199 1.00000 238 -2.3148 1.00000 239 -2.3104 1.00000 240 -2.3089 1.00000 241 -2.2594 1.00000 242 -2.2391 1.00000 243 -2.2249 1.00000 244 -2.1724 1.00000 245 -2.1307 1.00000 246 -2.1145 1.00000 247 -2.1096 1.00000 248 -2.0631 1.00000 249 -2.0541 1.00000 250 -2.0323 1.00000 251 -2.0287 1.00000 252 -1.9347 1.00000 253 -1.9306 1.00000 254 -1.9269 1.00000 255 -1.9105 1.00000 256 -1.8517 1.00000 257 -1.8479 1.00000 258 -1.7751 1.00000 259 -1.7375 1.00000 260 -1.7253 1.00000 261 -1.7151 1.00000 262 -1.7125 1.00000 263 -1.6972 1.00000 264 -1.6897 1.00000 265 -1.6688 1.00000 266 -1.6553 1.00000 267 -1.5764 1.00000 268 -1.5559 1.00000 269 -1.5414 1.00000 270 -1.5362 1.00000 271 -1.5288 1.00000 272 -1.5233 1.00000 273 -1.4846 1.00000 274 -1.4692 1.00000 275 -1.4560 1.00000 276 -1.4487 1.00000 277 -1.4402 1.00000 278 -1.4348 1.00000 279 -1.4281 1.00000 280 -1.4175 1.00000 281 -1.4006 1.00000 282 -1.3971 1.00000 283 -1.3663 1.00000 284 -1.3613 1.00000 285 -1.3407 1.00000 286 -1.3171 1.00000 287 -1.3083 1.00000 288 -1.2700 1.00000 289 -1.2542 1.00000 290 -1.2471 1.00000 291 -1.2392 1.00000 292 -1.1844 1.00000 293 -1.1813 1.00000 294 -1.1755 1.00000 295 -1.1721 1.00000 296 -1.1461 1.00000 297 -1.1146 1.00000 298 -1.0153 1.00000 299 -1.0022 1.00000 300 -0.9746 1.00000 301 -0.9680 1.00000 302 -0.9538 1.00000 303 -0.9496 1.00000 304 -0.9307 1.00000 305 -0.9047 1.00000 306 -0.8792 1.00000 307 -0.8483 1.00000 308 -0.8420 1.00000 309 -0.8173 1.00000 310 -0.7767 1.00000 311 -0.7651 1.00000 312 -0.7636 1.00000 313 -0.7399 1.00000 314 -0.7146 1.00000 315 -0.6956 1.00000 316 -0.6900 1.00000 317 -0.6485 1.00000 318 -0.6438 1.00000 319 -0.6356 1.00000 320 -0.6325 1.00000 321 -0.5843 1.00000 322 -0.5785 1.00000 323 -0.5459 1.00000 324 -0.5393 1.00000 325 -0.5167 1.00000 326 -0.5126 1.00000 327 -0.5079 1.00000 328 -0.5053 1.00000 329 -0.4956 1.00001 330 -0.4656 1.00032 331 -0.4624 1.00044 332 -0.4593 1.00060 333 -0.4552 1.00089 334 -0.4347 1.00478 335 -0.4294 1.00693 336 -0.3827 1.03309 337 -0.3451 0.78299 338 -0.3222 0.41500 339 -0.3134 0.27535 340 -0.3009 0.11566 341 -0.2623 -0.03469 342 -0.2578 -0.03222 343 -0.2521 -0.02759 344 -0.2493 -0.02500 345 -0.2423 -0.01861 346 -0.2369 -0.01420 347 -0.2228 -0.00595 348 -0.2200 -0.00489 349 -0.0947 -0.00000 350 -0.0719 -0.00000 351 -0.0613 -0.00000 352 -0.0247 -0.00000 353 -0.0154 -0.00000 354 0.0003 -0.00000 355 0.0074 -0.00000 356 0.0156 -0.00000 357 0.2170 -0.00000 358 0.3216 -0.00000 359 0.3373 -0.00000 360 0.3415 -0.00000 361 0.4497 -0.00000 362 0.5000 -0.00000 363 0.5078 -0.00000 364 0.5210 -0.00000 365 0.6234 -0.00000 366 1.1579 0.00000 367 1.2679 0.00000 368 1.2759 0.00000 369 1.3555 0.00000 370 1.4591 0.00000 371 1.5547 0.00000 372 1.6027 0.00000 373 1.6435 0.00000 374 1.6453 0.00000 375 1.7408 0.00000 376 1.8608 0.00000 377 1.9638 0.00000 378 1.9724 0.00000 379 2.1437 0.00000 380 2.1499 0.00000 381 2.4816 0.00000 382 2.6383 0.00000 383 2.6590 0.00000 384 2.6675 0.00000 385 2.7253 0.00000 386 2.8713 0.00000 387 2.9625 0.00000 388 3.1884 0.00000 389 3.1898 0.00000 390 3.2283 0.00000 391 3.2560 0.00000 392 3.6539 0.00000 393 3.6987 0.00000 394 3.8143 0.00000 395 3.8494 0.00000 396 3.9103 0.00000 397 3.9670 0.00000 398 4.0118 0.00000 399 4.1127 0.00000 400 4.1270 0.00000 401 4.5427 0.00000 402 4.9169 0.00000 403 4.9220 0.00000 404 4.9889 0.00000 405 5.1042 0.00000 406 5.1266 0.00000 407 5.1444 0.00000 408 5.2767 0.00000 409 5.3230 0.00000 410 5.3330 0.00000 411 5.4062 0.00000 412 5.4441 0.00000 413 5.5981 0.00000 414 5.6254 0.00000 415 5.6868 0.00000 416 5.7361 0.00000 417 5.8059 0.00000 418 5.8415 0.00000 419 5.8524 0.00000 420 5.8563 0.00000 421 5.8659 0.00000 422 5.8814 0.00000 423 5.9211 0.00000 424 5.9713 0.00000 425 6.0066 0.00000 426 6.0407 0.00000 427 6.2085 0.00000 428 6.3089 0.00000 429 6.3546 0.00000 430 6.4037 0.00000 431 6.4700 0.00000 432 6.4938 0.00000 433 6.5660 0.00000 434 6.6331 0.00000 435 6.6473 0.00000 436 6.6547 0.00000 437 6.6834 0.00000 438 6.7103 0.00000 439 6.7541 0.00000 440 6.7856 0.00000 441 6.8289 0.00000 442 6.8626 0.00000 443 6.9797 0.00000 444 7.0678 0.00000 445 7.0994 0.00000 446 7.1383 0.00000 447 7.2718 0.00000 448 7.3223 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6245 1.00000 3 -21.6856 1.00000 4 -20.5542 1.00000 5 -10.4269 1.00000 6 -10.2297 1.00000 7 -9.7122 1.00000 8 -9.6912 1.00000 9 -9.0320 1.00000 10 -8.4218 1.00000 11 -8.4195 1.00000 12 -8.3661 1.00000 13 -7.8522 1.00000 14 -7.7145 1.00000 15 -7.5317 1.00000 16 -7.5281 1.00000 17 -7.4044 1.00000 18 -7.2423 1.00000 19 -7.2270 1.00000 20 -7.1965 1.00000 21 -7.1937 1.00000 22 -7.1932 1.00000 23 -7.0473 1.00000 24 -7.0098 1.00000 25 -6.9669 1.00000 26 -6.9447 1.00000 27 -6.8531 1.00000 28 -6.8516 1.00000 29 -6.8141 1.00000 30 -6.7874 1.00000 31 -6.7790 1.00000 32 -6.6944 1.00000 33 -6.6855 1.00000 34 -6.6476 1.00000 35 -6.5704 1.00000 36 -6.5691 1.00000 37 -6.5559 1.00000 38 -6.4612 1.00000 39 -6.4540 1.00000 40 -6.4509 1.00000 41 -6.4318 1.00000 42 -6.4285 1.00000 43 -6.3298 1.00000 44 -6.3257 1.00000 45 -6.3059 1.00000 46 -6.2751 1.00000 47 -6.2261 1.00000 48 -6.2080 1.00000 49 -6.1932 1.00000 50 -6.1404 1.00000 51 -6.1344 1.00000 52 -6.1156 1.00000 53 -6.1131 1.00000 54 -6.1044 1.00000 55 -6.1030 1.00000 56 -6.0825 1.00000 57 -6.0708 1.00000 58 -6.0596 1.00000 59 -6.0497 1.00000 60 -6.0440 1.00000 61 -6.0386 1.00000 62 -6.0354 1.00000 63 -6.0332 1.00000 64 -6.0153 1.00000 65 -5.9637 1.00000 66 -5.9606 1.00000 67 -5.8992 1.00000 68 -5.8797 1.00000 69 -5.8557 1.00000 70 -5.8237 1.00000 71 -5.7851 1.00000 72 -5.7553 1.00000 73 -5.7115 1.00000 74 -5.7067 1.00000 75 -5.7030 1.00000 76 -5.6605 1.00000 77 -5.6249 1.00000 78 -5.6166 1.00000 79 -5.5058 1.00000 80 -5.5037 1.00000 81 -5.3989 1.00000 82 -5.3938 1.00000 83 -5.3542 1.00000 84 -5.3421 1.00000 85 -5.3072 1.00000 86 -5.2894 1.00000 87 -5.2751 1.00000 88 -5.1913 1.00000 89 -5.1781 1.00000 90 -5.1690 1.00000 91 -5.1648 1.00000 92 -5.1195 1.00000 93 -5.1078 1.00000 94 -5.0980 1.00000 95 -5.0896 1.00000 96 -5.0540 1.00000 97 -5.0111 1.00000 98 -4.9944 1.00000 99 -4.9563 1.00000 100 -4.9320 1.00000 101 -4.8865 1.00000 102 -4.8768 1.00000 103 -4.8683 1.00000 104 -4.8441 1.00000 105 -4.8384 1.00000 106 -4.8256 1.00000 107 -4.8183 1.00000 108 -4.7834 1.00000 109 -4.7194 1.00000 110 -4.7108 1.00000 111 -4.6918 1.00000 112 -4.6888 1.00000 113 -4.6614 1.00000 114 -4.6396 1.00000 115 -4.6028 1.00000 116 -4.5856 1.00000 117 -4.5504 1.00000 118 -4.4707 1.00000 119 -4.4620 1.00000 120 -4.4577 1.00000 121 -4.4204 1.00000 122 -4.4085 1.00000 123 -4.3641 1.00000 124 -4.3351 1.00000 125 -4.3091 1.00000 126 -4.2588 1.00000 127 -4.2527 1.00000 128 -4.2456 1.00000 129 -4.2372 1.00000 130 -4.2281 1.00000 131 -4.2110 1.00000 132 -4.1491 1.00000 133 -4.1475 1.00000 134 -4.1388 1.00000 135 -4.1353 1.00000 136 -4.1298 1.00000 137 -4.0914 1.00000 138 -4.0854 1.00000 139 -4.0770 1.00000 140 -4.0655 1.00000 141 -4.0499 1.00000 142 -4.0274 1.00000 143 -4.0211 1.00000 144 -3.9881 1.00000 145 -3.9694 1.00000 146 -3.9499 1.00000 147 -3.8663 1.00000 148 -3.8513 1.00000 149 -3.8445 1.00000 150 -3.8377 1.00000 151 -3.8296 1.00000 152 -3.8267 1.00000 153 -3.8057 1.00000 154 -3.7569 1.00000 155 -3.7559 1.00000 156 -3.7354 1.00000 157 -3.7224 1.00000 158 -3.7178 1.00000 159 -3.6947 1.00000 160 -3.6856 1.00000 161 -3.6603 1.00000 162 -3.6519 1.00000 163 -3.6474 1.00000 164 -3.6365 1.00000 165 -3.6286 1.00000 166 -3.6196 1.00000 167 -3.6053 1.00000 168 -3.5951 1.00000 169 -3.5854 1.00000 170 -3.5392 1.00000 171 -3.5328 1.00000 172 -3.5103 1.00000 173 -3.5014 1.00000 174 -3.4915 1.00000 175 -3.4857 1.00000 176 -3.4686 1.00000 177 -3.4636 1.00000 178 -3.4486 1.00000 179 -3.4451 1.00000 180 -3.4371 1.00000 181 -3.3806 1.00000 182 -3.3722 1.00000 183 -3.3488 1.00000 184 -3.3293 1.00000 185 -3.3251 1.00000 186 -3.3143 1.00000 187 -3.3074 1.00000 188 -3.2975 1.00000 189 -3.2908 1.00000 190 -3.2874 1.00000 191 -3.2664 1.00000 192 -3.2599 1.00000 193 -3.2522 1.00000 194 -3.2489 1.00000 195 -3.2375 1.00000 196 -3.2288 1.00000 197 -3.2073 1.00000 198 -3.1968 1.00000 199 -3.1780 1.00000 200 -3.0812 1.00000 201 -3.0782 1.00000 202 -3.0635 1.00000 203 -3.0012 1.00000 204 -2.9927 1.00000 205 -2.9866 1.00000 206 -2.9735 1.00000 207 -2.9664 1.00000 208 -2.9527 1.00000 209 -2.8830 1.00000 210 -2.8656 1.00000 211 -2.8623 1.00000 212 -2.8544 1.00000 213 -2.8382 1.00000 214 -2.7261 1.00000 215 -2.7048 1.00000 216 -2.7009 1.00000 217 -2.6946 1.00000 218 -2.6880 1.00000 219 -2.6822 1.00000 220 -2.6333 1.00000 221 -2.5454 1.00000 222 -2.5305 1.00000 223 -2.5203 1.00000 224 -2.5189 1.00000 225 -2.5115 1.00000 226 -2.5075 1.00000 227 -2.5042 1.00000 228 -2.5021 1.00000 229 -2.4989 1.00000 230 -2.4967 1.00000 231 -2.4727 1.00000 232 -2.4655 1.00000 233 -2.4297 1.00000 234 -2.4202 1.00000 235 -2.4111 1.00000 236 -2.4008 1.00000 237 -2.3241 1.00000 238 -2.3176 1.00000 239 -2.3106 1.00000 240 -2.3068 1.00000 241 -2.2601 1.00000 242 -2.2343 1.00000 243 -2.2264 1.00000 244 -2.1736 1.00000 245 -2.1325 1.00000 246 -2.1148 1.00000 247 -2.1068 1.00000 248 -2.0548 1.00000 249 -2.0521 1.00000 250 -2.0395 1.00000 251 -2.0274 1.00000 252 -1.9361 1.00000 253 -1.9321 1.00000 254 -1.9228 1.00000 255 -1.9112 1.00000 256 -1.8510 1.00000 257 -1.8455 1.00000 258 -1.7689 1.00000 259 -1.7392 1.00000 260 -1.7300 1.00000 261 -1.7223 1.00000 262 -1.7083 1.00000 263 -1.7009 1.00000 264 -1.6883 1.00000 265 -1.6765 1.00000 266 -1.6554 1.00000 267 -1.5742 1.00000 268 -1.5503 1.00000 269 -1.5463 1.00000 270 -1.5331 1.00000 271 -1.5287 1.00000 272 -1.5273 1.00000 273 -1.4894 1.00000 274 -1.4648 1.00000 275 -1.4608 1.00000 276 -1.4455 1.00000 277 -1.4370 1.00000 278 -1.4304 1.00000 279 -1.4276 1.00000 280 -1.4156 1.00000 281 -1.4021 1.00000 282 -1.3977 1.00000 283 -1.3681 1.00000 284 -1.3571 1.00000 285 -1.3345 1.00000 286 -1.3169 1.00000 287 -1.3112 1.00000 288 -1.2770 1.00000 289 -1.2571 1.00000 290 -1.2454 1.00000 291 -1.2431 1.00000 292 -1.1818 1.00000 293 -1.1798 1.00000 294 -1.1751 1.00000 295 -1.1701 1.00000 296 -1.1459 1.00000 297 -1.1149 1.00000 298 -1.0143 1.00000 299 -1.0027 1.00000 300 -0.9843 1.00000 301 -0.9667 1.00000 302 -0.9530 1.00000 303 -0.9498 1.00000 304 -0.9217 1.00000 305 -0.9039 1.00000 306 -0.8822 1.00000 307 -0.8492 1.00000 308 -0.8391 1.00000 309 -0.8173 1.00000 310 -0.7762 1.00000 311 -0.7643 1.00000 312 -0.7634 1.00000 313 -0.7409 1.00000 314 -0.7154 1.00000 315 -0.6957 1.00000 316 -0.6929 1.00000 317 -0.6460 1.00000 318 -0.6426 1.00000 319 -0.6386 1.00000 320 -0.6341 1.00000 321 -0.5845 1.00000 322 -0.5790 1.00000 323 -0.5471 1.00000 324 -0.5379 1.00000 325 -0.5215 1.00000 326 -0.5139 1.00000 327 -0.5094 1.00000 328 -0.5050 1.00000 329 -0.4936 1.00001 330 -0.4654 1.00033 331 -0.4607 1.00052 332 -0.4572 1.00073 333 -0.4553 1.00087 334 -0.4336 1.00517 335 -0.4294 1.00694 336 -0.3847 1.03448 337 -0.3412 0.72659 338 -0.3198 0.37599 339 -0.3083 0.20432 340 -0.3032 0.14088 341 -0.2605 -0.03387 342 -0.2537 -0.02891 343 -0.2503 -0.02588 344 -0.2474 -0.02322 345 -0.2398 -0.01646 346 -0.2333 -0.01158 347 -0.2226 -0.00587 348 -0.2193 -0.00464 349 -0.0912 -0.00000 350 -0.0720 -0.00000 351 -0.0546 -0.00000 352 -0.0320 -0.00000 353 -0.0184 -0.00000 354 -0.0043 -0.00000 355 0.0071 -0.00000 356 0.0102 -0.00000 357 0.2155 -0.00000 358 0.3267 -0.00000 359 0.3382 -0.00000 360 0.3412 -0.00000 361 0.4450 -0.00000 362 0.4950 -0.00000 363 0.5084 -0.00000 364 0.5193 -0.00000 365 0.6226 -0.00000 366 1.1598 0.00000 367 1.2725 0.00000 368 1.2757 0.00000 369 1.3461 0.00000 370 1.4557 0.00000 371 1.5515 0.00000 372 1.6111 0.00000 373 1.6425 0.00000 374 1.6450 0.00000 375 1.7390 0.00000 376 1.8666 0.00000 377 1.9625 0.00000 378 1.9682 0.00000 379 2.1420 0.00000 380 2.1486 0.00000 381 2.4791 0.00000 382 2.6416 0.00000 383 2.6525 0.00000 384 2.6910 0.00000 385 2.7063 0.00000 386 2.8464 0.00000 387 2.9895 0.00000 388 3.1888 0.00000 389 3.1915 0.00000 390 3.2244 0.00000 391 3.2556 0.00000 392 3.6533 0.00000 393 3.7140 0.00000 394 3.7859 0.00000 395 3.8358 0.00000 396 3.9318 0.00000 397 3.9659 0.00000 398 3.9950 0.00000 399 4.1065 0.00000 400 4.1410 0.00000 401 4.5669 0.00000 402 4.9082 0.00000 403 4.9246 0.00000 404 4.9798 0.00000 405 5.1010 0.00000 406 5.1461 0.00000 407 5.1829 0.00000 408 5.2676 0.00000 409 5.3163 0.00000 410 5.3503 0.00000 411 5.3706 0.00000 412 5.4402 0.00000 413 5.5981 0.00000 414 5.6341 0.00000 415 5.6756 0.00000 416 5.7177 0.00000 417 5.7916 0.00000 418 5.8331 0.00000 419 5.8506 0.00000 420 5.8587 0.00000 421 5.8649 0.00000 422 5.8799 0.00000 423 5.9034 0.00000 424 5.9653 0.00000 425 5.9913 0.00000 426 6.0394 0.00000 427 6.1828 0.00000 428 6.3085 0.00000 429 6.3704 0.00000 430 6.4023 0.00000 431 6.4893 0.00000 432 6.5506 0.00000 433 6.5800 0.00000 434 6.6032 0.00000 435 6.6434 0.00000 436 6.6545 0.00000 437 6.6711 0.00000 438 6.7120 0.00000 439 6.7698 0.00000 440 6.7938 0.00000 441 6.8058 0.00000 442 6.8948 0.00000 443 6.9331 0.00000 444 7.0449 0.00000 445 7.0895 0.00000 446 7.1466 0.00000 447 7.2412 0.00000 448 7.3227 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6245 1.00000 3 -21.6857 1.00000 4 -20.5542 1.00000 5 -10.4269 1.00000 6 -10.2298 1.00000 7 -9.6930 1.00000 8 -9.2517 1.00000 9 -9.2487 1.00000 10 -9.2381 1.00000 11 -7.9678 1.00000 12 -7.9172 1.00000 13 -7.9123 1.00000 14 -7.7995 1.00000 15 -7.5559 1.00000 16 -7.5471 1.00000 17 -7.5405 1.00000 18 -7.1304 1.00000 19 -7.0790 1.00000 20 -7.0749 1.00000 21 -7.0709 1.00000 22 -7.0647 1.00000 23 -7.0570 1.00000 24 -6.9822 1.00000 25 -6.7954 1.00000 26 -6.7936 1.00000 27 -6.7854 1.00000 28 -6.7724 1.00000 29 -6.7653 1.00000 30 -6.7480 1.00000 31 -6.7150 1.00000 32 -6.7101 1.00000 33 -6.7083 1.00000 34 -6.7050 1.00000 35 -6.7036 1.00000 36 -6.6966 1.00000 37 -6.5788 1.00000 38 -6.5745 1.00000 39 -6.5685 1.00000 40 -6.5623 1.00000 41 -6.5551 1.00000 42 -6.5531 1.00000 43 -6.5126 1.00000 44 -6.5092 1.00000 45 -6.5005 1.00000 46 -6.2781 1.00000 47 -6.2696 1.00000 48 -6.2640 1.00000 49 -6.2616 1.00000 50 -6.2547 1.00000 51 -6.2477 1.00000 52 -6.2114 1.00000 53 -6.1356 1.00000 54 -6.1334 1.00000 55 -6.1284 1.00000 56 -6.1005 1.00000 57 -6.0788 1.00000 58 -6.0776 1.00000 59 -6.0753 1.00000 60 -6.0741 1.00000 61 -6.0725 1.00000 62 -6.0200 1.00000 63 -5.8661 1.00000 64 -5.7962 1.00000 65 -5.7811 1.00000 66 -5.7735 1.00000 67 -5.7688 1.00000 68 -5.7659 1.00000 69 -5.7649 1.00000 70 -5.7600 1.00000 71 -5.7572 1.00000 72 -5.7322 1.00000 73 -5.7191 1.00000 74 -5.7151 1.00000 75 -5.6835 1.00000 76 -5.6441 1.00000 77 -5.6419 1.00000 78 -5.6377 1.00000 79 -5.6087 1.00000 80 -5.6058 1.00000 81 -5.5990 1.00000 82 -5.5100 1.00000 83 -5.5070 1.00000 84 -5.4878 1.00000 85 -5.2982 1.00000 86 -5.2867 1.00000 87 -5.2801 1.00000 88 -5.2081 1.00000 89 -5.1659 1.00000 90 -5.1628 1.00000 91 -5.1582 1.00000 92 -5.1558 1.00000 93 -5.1544 1.00000 94 -5.1506 1.00000 95 -5.1432 1.00000 96 -5.1349 1.00000 97 -5.1274 1.00000 98 -5.0897 1.00000 99 -5.0056 1.00000 100 -4.9981 1.00000 101 -4.9960 1.00000 102 -4.9120 1.00000 103 -4.8921 1.00000 104 -4.8137 1.00000 105 -4.8079 1.00000 106 -4.8044 1.00000 107 -4.7894 1.00000 108 -4.7805 1.00000 109 -4.7735 1.00000 110 -4.7323 1.00000 111 -4.6427 1.00000 112 -4.6403 1.00000 113 -4.6224 1.00000 114 -4.5247 1.00000 115 -4.5191 1.00000 116 -4.5005 1.00000 117 -4.4244 1.00000 118 -4.4218 1.00000 119 -4.4211 1.00000 120 -4.4176 1.00000 121 -4.4152 1.00000 122 -4.4110 1.00000 123 -4.4092 1.00000 124 -4.4057 1.00000 125 -4.4025 1.00000 126 -4.3983 1.00000 127 -4.3973 1.00000 128 -4.3852 1.00000 129 -4.3220 1.00000 130 -4.1388 1.00000 131 -4.1132 1.00000 132 -4.1084 1.00000 133 -4.0940 1.00000 134 -4.0924 1.00000 135 -4.0858 1.00000 136 -4.0786 1.00000 137 -4.0748 1.00000 138 -4.0582 1.00000 139 -4.0456 1.00000 140 -4.0187 1.00000 141 -3.9439 1.00000 142 -3.9398 1.00000 143 -3.9306 1.00000 144 -3.9278 1.00000 145 -3.9209 1.00000 146 -3.9189 1.00000 147 -3.8515 1.00000 148 -3.8467 1.00000 149 -3.8455 1.00000 150 -3.8417 1.00000 151 -3.8407 1.00000 152 -3.8392 1.00000 153 -3.8288 1.00000 154 -3.8160 1.00000 155 -3.8109 1.00000 156 -3.7778 1.00000 157 -3.7677 1.00000 158 -3.7624 1.00000 159 -3.7608 1.00000 160 -3.7454 1.00000 161 -3.7390 1.00000 162 -3.6995 1.00000 163 -3.6880 1.00000 164 -3.6765 1.00000 165 -3.6178 1.00000 166 -3.6152 1.00000 167 -3.5776 1.00000 168 -3.5582 1.00000 169 -3.5542 1.00000 170 -3.5503 1.00000 171 -3.5487 1.00000 172 -3.5432 1.00000 173 -3.5398 1.00000 174 -3.5369 1.00000 175 -3.5328 1.00000 176 -3.5260 1.00000 177 -3.5138 1.00000 178 -3.5108 1.00000 179 -3.4959 1.00000 180 -3.4554 1.00000 181 -3.4532 1.00000 182 -3.4496 1.00000 183 -3.4045 1.00000 184 -3.3989 1.00000 185 -3.3867 1.00000 186 -3.3751 1.00000 187 -3.3725 1.00000 188 -3.3582 1.00000 189 -3.3195 1.00000 190 -3.3096 1.00000 191 -3.2509 1.00000 192 -3.2441 1.00000 193 -3.2186 1.00000 194 -3.2144 1.00000 195 -3.2065 1.00000 196 -3.1962 1.00000 197 -3.1187 1.00000 198 -3.1141 1.00000 199 -3.1121 1.00000 200 -3.1057 1.00000 201 -3.0992 1.00000 202 -3.0801 1.00000 203 -3.0453 1.00000 204 -3.0334 1.00000 205 -3.0082 1.00000 206 -2.9628 1.00000 207 -2.9451 1.00000 208 -2.9410 1.00000 209 -2.8461 1.00000 210 -2.8155 1.00000 211 -2.8105 1.00000 212 -2.7259 1.00000 213 -2.5645 1.00000 214 -2.5551 1.00000 215 -2.5407 1.00000 216 -2.4991 1.00000 217 -2.4921 1.00000 218 -2.4899 1.00000 219 -2.4833 1.00000 220 -2.4791 1.00000 221 -2.4742 1.00000 222 -2.4443 1.00000 223 -2.4377 1.00000 224 -2.4279 1.00000 225 -2.3875 1.00000 226 -2.3776 1.00000 227 -2.3692 1.00000 228 -2.3508 1.00000 229 -2.3420 1.00000 230 -2.3347 1.00000 231 -2.3257 1.00000 232 -2.3219 1.00000 233 -2.3142 1.00000 234 -2.3025 1.00000 235 -2.2926 1.00000 236 -2.2801 1.00000 237 -2.2753 1.00000 238 -2.2073 1.00000 239 -2.2014 1.00000 240 -2.1933 1.00000 241 -2.1851 1.00000 242 -2.1839 1.00000 243 -2.1806 1.00000 244 -2.1706 1.00000 245 -2.1547 1.00000 246 -2.1148 1.00000 247 -2.0582 1.00000 248 -2.0558 1.00000 249 -2.0468 1.00000 250 -2.0418 1.00000 251 -2.0389 1.00000 252 -2.0280 1.00000 253 -2.0146 1.00000 254 -1.9938 1.00000 255 -1.9879 1.00000 256 -1.9683 1.00000 257 -1.9665 1.00000 258 -1.9461 1.00000 259 -1.9410 1.00000 260 -1.9361 1.00000 261 -1.7302 1.00000 262 -1.7061 1.00000 263 -1.6886 1.00000 264 -1.5964 1.00000 265 -1.5910 1.00000 266 -1.5866 1.00000 267 -1.5527 1.00000 268 -1.5431 1.00000 269 -1.5367 1.00000 270 -1.5320 1.00000 271 -1.5287 1.00000 272 -1.5029 1.00000 273 -1.4616 1.00000 274 -1.4383 1.00000 275 -1.4237 1.00000 276 -1.4036 1.00000 277 -1.3316 1.00000 278 -1.3210 1.00000 279 -1.3141 1.00000 280 -1.3103 1.00000 281 -1.3052 1.00000 282 -1.3001 1.00000 283 -1.2976 1.00000 284 -1.2861 1.00000 285 -1.2573 1.00000 286 -1.2132 1.00000 287 -1.1931 1.00000 288 -1.1790 1.00000 289 -1.1712 1.00000 290 -1.1659 1.00000 291 -1.1590 1.00000 292 -1.1470 1.00000 293 -1.1378 1.00000 294 -1.1349 1.00000 295 -1.1330 1.00000 296 -1.1275 1.00000 297 -1.1135 1.00000 298 -1.1048 1.00000 299 -1.1027 1.00000 300 -1.0956 1.00000 301 -1.0565 1.00000 302 -1.0413 1.00000 303 -1.0112 1.00000 304 -0.9365 1.00000 305 -0.8725 1.00000 306 -0.8634 1.00000 307 -0.8538 1.00000 308 -0.8408 1.00000 309 -0.8369 1.00000 310 -0.7890 1.00000 311 -0.7527 1.00000 312 -0.7449 1.00000 313 -0.7362 1.00000 314 -0.6748 1.00000 315 -0.6634 1.00000 316 -0.6607 1.00000 317 -0.6565 1.00000 318 -0.6522 1.00000 319 -0.6341 1.00000 320 -0.6321 1.00000 321 -0.6230 1.00000 322 -0.6062 1.00000 323 -0.5709 1.00000 324 -0.5629 1.00000 325 -0.5586 1.00000 326 -0.5547 1.00000 327 -0.5478 1.00000 328 -0.5395 1.00000 329 -0.5331 1.00000 330 -0.5277 1.00000 331 -0.5162 1.00000 332 -0.5123 1.00000 333 -0.5098 1.00000 334 -0.5057 1.00000 335 -0.5020 1.00000 336 -0.4932 1.00001 337 -0.4895 1.00002 338 -0.4863 1.00003 339 -0.4838 1.00004 340 -0.4605 1.00054 341 -0.4524 1.00114 342 -0.4460 1.00199 343 -0.3373 0.66675 344 -0.2240 -0.00647 345 -0.2166 -0.00380 346 -0.2146 -0.00326 347 -0.2079 -0.00189 348 -0.2044 -0.00141 349 -0.1859 -0.00024 350 -0.1611 -0.00001 351 -0.1602 -0.00001 352 -0.1236 -0.00000 353 0.1049 -0.00000 354 0.1077 -0.00000 355 0.1223 -0.00000 356 0.1260 -0.00000 357 0.1269 -0.00000 358 0.1335 -0.00000 359 0.3286 -0.00000 360 0.3385 -0.00000 361 0.3478 -0.00000 362 0.3514 -0.00000 363 0.3554 -0.00000 364 0.3565 -0.00000 365 0.4673 -0.00000 366 0.4850 -0.00000 367 0.5550 -0.00000 368 0.8730 -0.00000 369 0.8915 -0.00000 370 0.9999 -0.00000 371 1.3831 0.00000 372 1.3941 0.00000 373 1.4038 0.00000 374 1.4153 0.00000 375 1.4189 0.00000 376 1.5698 0.00000 377 2.3126 0.00000 378 2.4401 0.00000 379 2.4787 0.00000 380 2.5325 0.00000 381 2.5709 0.00000 382 2.6423 0.00000 383 2.7527 0.00000 384 2.9590 0.00000 385 2.9629 0.00000 386 2.9652 0.00000 387 3.4277 0.00000 388 3.4327 0.00000 389 3.4406 0.00000 390 3.6548 0.00000 391 3.6672 0.00000 392 3.6858 0.00000 393 3.7067 0.00000 394 3.7144 0.00000 395 3.8482 0.00000 396 3.8938 0.00000 397 3.9030 0.00000 398 3.9150 0.00000 399 4.3044 0.00000 400 4.3134 0.00000 401 4.3241 0.00000 402 4.5552 0.00000 403 4.5865 0.00000 404 4.6109 0.00000 405 4.6280 0.00000 406 4.8378 0.00000 407 5.0439 0.00000 408 5.1761 0.00000 409 5.2738 0.00000 410 5.3135 0.00000 411 5.3986 0.00000 412 5.5605 0.00000 413 5.6675 0.00000 414 5.6811 0.00000 415 5.7016 0.00000 416 5.7308 0.00000 417 5.7801 0.00000 418 5.8182 0.00000 419 5.8759 0.00000 420 5.9024 0.00000 421 5.9504 0.00000 422 6.0700 0.00000 423 6.1207 0.00000 424 6.1971 0.00000 425 6.2789 0.00000 426 6.3086 0.00000 427 6.3390 0.00000 428 6.3538 0.00000 429 6.3813 0.00000 430 6.4005 0.00000 431 6.4419 0.00000 432 6.4846 0.00000 433 6.4973 0.00000 434 6.5078 0.00000 435 6.5397 0.00000 436 6.5949 0.00000 437 6.6855 0.00000 438 6.7184 0.00000 439 6.8364 0.00000 440 6.8632 0.00000 441 6.8994 0.00000 442 7.0194 0.00000 443 7.1958 0.00000 444 7.2643 0.00000 445 7.3353 0.00000 446 7.4294 0.00000 447 7.5325 0.00000 448 7.6527 0.00000 Fermi energy: -0.3272139361 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6246 1.00000 3 -21.6858 1.00000 4 -20.5542 1.00000 5 -10.4271 1.00000 6 -10.2299 1.00000 7 -9.9542 1.00000 8 -9.6927 1.00000 9 -8.6049 1.00000 10 -8.1254 1.00000 11 -8.1202 1.00000 12 -8.1182 1.00000 13 -8.1139 1.00000 14 -8.1080 1.00000 15 -8.1064 1.00000 16 -7.8376 1.00000 17 -7.4760 1.00000 18 -7.4222 1.00000 19 -7.2181 1.00000 20 -7.1843 1.00000 21 -7.1801 1.00000 22 -7.1339 1.00000 23 -7.0410 1.00000 24 -7.0395 1.00000 25 -7.0385 1.00000 26 -7.0341 1.00000 27 -7.0325 1.00000 28 -7.0305 1.00000 29 -7.0291 1.00000 30 -7.0269 1.00000 31 -6.8807 1.00000 32 -6.5792 1.00000 33 -6.5755 1.00000 34 -6.5700 1.00000 35 -6.2964 1.00000 36 -6.2874 1.00000 37 -6.2866 1.00000 38 -6.2803 1.00000 39 -6.2745 1.00000 40 -6.2718 1.00000 41 -6.2697 1.00000 42 -6.2670 1.00000 43 -6.2656 1.00000 44 -6.2646 1.00000 45 -6.2642 1.00000 46 -6.2620 1.00000 47 -6.2616 1.00000 48 -6.2588 1.00000 49 -6.2563 1.00000 50 -6.2162 1.00000 51 -6.1789 1.00000 52 -6.1768 1.00000 53 -6.1677 1.00000 54 -6.1313 1.00000 55 -6.1222 1.00000 56 -6.1172 1.00000 57 -6.1149 1.00000 58 -6.1102 1.00000 59 -6.1059 1.00000 60 -6.0444 1.00000 61 -5.9460 1.00000 62 -5.9174 1.00000 63 -5.9137 1.00000 64 -5.9125 1.00000 65 -5.9071 1.00000 66 -5.8981 1.00000 67 -5.8304 1.00000 68 -5.7938 1.00000 69 -5.7909 1.00000 70 -5.7864 1.00000 71 -5.7846 1.00000 72 -5.7832 1.00000 73 -5.7395 1.00000 74 -5.4499 1.00000 75 -5.4411 1.00000 76 -5.4393 1.00000 77 -5.4381 1.00000 78 -5.4365 1.00000 79 -5.4341 1.00000 80 -5.3824 1.00000 81 -5.3597 1.00000 82 -5.3547 1.00000 83 -5.2962 1.00000 84 -5.2891 1.00000 85 -5.2855 1.00000 86 -5.2852 1.00000 87 -5.2844 1.00000 88 -5.2655 1.00000 89 -5.2493 1.00000 90 -5.2482 1.00000 91 -5.2436 1.00000 92 -5.2407 1.00000 93 -5.2367 1.00000 94 -5.2337 1.00000 95 -4.9741 1.00000 96 -4.8565 1.00000 97 -4.8442 1.00000 98 -4.8416 1.00000 99 -4.8382 1.00000 100 -4.8321 1.00000 101 -4.8054 1.00000 102 -4.7852 1.00000 103 -4.7835 1.00000 104 -4.7777 1.00000 105 -4.7748 1.00000 106 -4.7731 1.00000 107 -4.7718 1.00000 108 -4.7709 1.00000 109 -4.7665 1.00000 110 -4.7663 1.00000 111 -4.7622 1.00000 112 -4.7594 1.00000 113 -4.7219 1.00000 114 -4.6343 1.00000 115 -4.6278 1.00000 116 -4.6239 1.00000 117 -4.6212 1.00000 118 -4.6193 1.00000 119 -4.5567 1.00000 120 -4.3867 1.00000 121 -4.3559 1.00000 122 -4.3456 1.00000 123 -4.3408 1.00000 124 -4.3366 1.00000 125 -4.3339 1.00000 126 -4.3304 1.00000 127 -4.3271 1.00000 128 -4.3249 1.00000 129 -4.2738 1.00000 130 -4.2405 1.00000 131 -4.2349 1.00000 132 -4.2217 1.00000 133 -4.1920 1.00000 134 -4.1871 1.00000 135 -4.1748 1.00000 136 -4.1733 1.00000 137 -4.1699 1.00000 138 -4.1687 1.00000 139 -4.1429 1.00000 140 -4.0349 1.00000 141 -4.0264 1.00000 142 -4.0223 1.00000 143 -4.0183 1.00000 144 -4.0159 1.00000 145 -4.0109 1.00000 146 -4.0080 1.00000 147 -4.0038 1.00000 148 -3.9840 1.00000 149 -3.8979 1.00000 150 -3.8958 1.00000 151 -3.8049 1.00000 152 -3.8014 1.00000 153 -3.7963 1.00000 154 -3.7948 1.00000 155 -3.7904 1.00000 156 -3.7731 1.00000 157 -3.7171 1.00000 158 -3.7098 1.00000 159 -3.7063 1.00000 160 -3.5641 1.00000 161 -3.5496 1.00000 162 -3.5491 1.00000 163 -3.5462 1.00000 164 -3.5435 1.00000 165 -3.5344 1.00000 166 -3.4742 1.00000 167 -3.4628 1.00000 168 -3.4583 1.00000 169 -3.4554 1.00000 170 -3.4441 1.00000 171 -3.4387 1.00000 172 -3.4351 1.00000 173 -3.4323 1.00000 174 -3.3888 1.00000 175 -3.3845 1.00000 176 -3.3728 1.00000 177 -3.3631 1.00000 178 -3.3579 1.00000 179 -3.3556 1.00000 180 -3.3550 1.00000 181 -3.3521 1.00000 182 -3.3497 1.00000 183 -3.3484 1.00000 184 -3.3460 1.00000 185 -3.3442 1.00000 186 -3.3414 1.00000 187 -3.3372 1.00000 188 -3.3367 1.00000 189 -3.3308 1.00000 190 -3.3295 1.00000 191 -3.3265 1.00000 192 -3.3249 1.00000 193 -3.3120 1.00000 194 -3.2376 1.00000 195 -3.2129 1.00000 196 -3.2125 1.00000 197 -3.2043 1.00000 198 -3.1995 1.00000 199 -3.1983 1.00000 200 -3.1915 1.00000 201 -3.1522 1.00000 202 -3.1515 1.00000 203 -3.1431 1.00000 204 -3.1356 1.00000 205 -3.1303 1.00000 206 -3.1063 1.00000 207 -3.0972 1.00000 208 -3.0553 1.00000 209 -3.0517 1.00000 210 -3.0497 1.00000 211 -3.0300 1.00000 212 -3.0269 1.00000 213 -3.0230 1.00000 214 -3.0061 1.00000 215 -2.9837 1.00000 216 -2.9316 1.00000 217 -2.7211 1.00000 218 -2.6511 1.00000 219 -2.6470 1.00000 220 -2.6461 1.00000 221 -2.6447 1.00000 222 -2.6422 1.00000 223 -2.6373 1.00000 224 -2.5718 1.00000 225 -2.5697 1.00000 226 -2.5675 1.00000 227 -2.5632 1.00000 228 -2.5629 1.00000 229 -2.5590 1.00000 230 -2.5455 1.00000 231 -2.5418 1.00000 232 -2.5368 1.00000 233 -2.4601 1.00000 234 -2.4508 1.00000 235 -2.4252 1.00000 236 -2.3855 1.00000 237 -2.3815 1.00000 238 -2.3754 1.00000 239 -2.3737 1.00000 240 -2.3713 1.00000 241 -2.3626 1.00000 242 -2.2903 1.00000 243 -2.2723 1.00000 244 -2.2681 1.00000 245 -2.2632 1.00000 246 -2.2612 1.00000 247 -2.1665 1.00000 248 -2.0097 1.00000 249 -2.0013 1.00000 250 -1.9984 1.00000 251 -1.9804 1.00000 252 -1.9797 1.00000 253 -1.9780 1.00000 254 -1.9271 1.00000 255 -1.9132 1.00000 256 -1.9073 1.00000 257 -1.8967 1.00000 258 -1.8852 1.00000 259 -1.8807 1.00000 260 -1.8790 1.00000 261 -1.8778 1.00000 262 -1.8467 1.00000 263 -1.8463 1.00000 264 -1.8431 1.00000 265 -1.8410 1.00000 266 -1.8400 1.00000 267 -1.8345 1.00000 268 -1.7027 1.00000 269 -1.6943 1.00000 270 -1.6918 1.00000 271 -1.6797 1.00000 272 -1.6778 1.00000 273 -1.6608 1.00000 274 -1.6587 1.00000 275 -1.6139 1.00000 276 -1.6020 1.00000 277 -1.5974 1.00000 278 -1.5939 1.00000 279 -1.5738 1.00000 280 -1.5553 1.00000 281 -1.5538 1.00000 282 -1.5461 1.00000 283 -1.5416 1.00000 284 -1.5392 1.00000 285 -1.5379 1.00000 286 -1.5324 1.00000 287 -1.4105 1.00000 288 -1.4099 1.00000 289 -1.3973 1.00000 290 -1.3949 1.00000 291 -1.3906 1.00000 292 -1.3884 1.00000 293 -1.3654 1.00000 294 -1.3449 1.00000 295 -1.2917 1.00000 296 -1.2871 1.00000 297 -1.2751 1.00000 298 -1.1011 1.00000 299 -1.0961 1.00000 300 -1.0675 1.00000 301 -0.8986 1.00000 302 -0.8894 1.00000 303 -0.8683 1.00000 304 -0.8619 1.00000 305 -0.8591 1.00000 306 -0.8556 1.00000 307 -0.8148 1.00000 308 -0.8128 1.00000 309 -0.7763 1.00000 310 -0.6748 1.00000 311 -0.6677 1.00000 312 -0.6645 1.00000 313 -0.6590 1.00000 314 -0.6563 1.00000 315 -0.5920 1.00000 316 -0.5645 1.00000 317 -0.5553 1.00000 318 -0.4910 1.00002 319 -0.4661 1.00031 320 -0.4640 1.00038 321 -0.4564 1.00079 322 -0.3596 0.94004 323 -0.3495 0.83942 324 -0.3046 0.15674 325 -0.3017 0.12448 326 -0.2877 0.01262 327 -0.2863 0.00549 328 -0.2847 -0.00168 329 -0.2824 -0.01068 330 -0.2819 -0.01237 331 -0.2787 -0.02182 332 -0.2764 -0.02682 333 -0.2754 -0.02846 334 -0.2743 -0.03013 335 -0.2563 -0.03108 336 -0.2391 -0.01596 337 -0.2362 -0.01369 338 -0.2337 -0.01186 339 -0.0865 -0.00000 340 -0.0832 -0.00000 341 -0.0705 -0.00000 342 -0.0622 -0.00000 343 -0.0603 -0.00000 344 -0.0575 -0.00000 345 -0.0537 -0.00000 346 -0.0534 -0.00000 347 -0.0347 -0.00000 348 -0.0332 -0.00000 349 -0.0291 -0.00000 350 -0.0252 -0.00000 351 -0.0228 -0.00000 352 -0.0201 -0.00000 353 0.1126 -0.00000 354 0.2326 -0.00000 355 0.2347 -0.00000 356 0.2382 -0.00000 357 0.2611 -0.00000 358 0.2632 -0.00000 359 0.2744 -0.00000 360 0.3768 -0.00000 361 0.6099 -0.00000 362 0.6141 -0.00000 363 0.6675 -0.00000 364 1.7239 0.00000 365 1.7249 0.00000 366 1.7266 0.00000 367 1.7290 0.00000 368 1.7301 0.00000 369 1.7309 0.00000 370 1.9513 0.00000 371 2.0113 0.00000 372 2.0410 0.00000 373 2.0494 0.00000 374 2.0628 0.00000 375 2.0661 0.00000 376 2.0755 0.00000 377 2.0799 0.00000 378 2.2046 0.00000 379 2.2424 0.00000 380 2.2465 0.00000 381 2.2561 0.00000 382 2.2629 0.00000 383 2.2686 0.00000 384 2.2989 0.00000 385 2.3952 0.00000 386 2.3994 0.00000 387 2.4354 0.00000 388 2.5824 0.00000 389 2.7437 0.00000 390 2.7504 0.00000 391 2.7557 0.00000 392 3.3496 0.00000 393 3.3747 0.00000 394 3.3797 0.00000 395 3.3868 0.00000 396 3.4023 0.00000 397 3.4883 0.00000 398 4.0904 0.00000 399 4.1763 0.00000 400 4.2563 0.00000 401 4.3587 0.00000 402 4.3844 0.00000 403 4.4514 0.00000 404 4.6503 0.00000 405 5.1492 0.00000 406 5.1991 0.00000 407 5.2032 0.00000 408 5.2260 0.00000 409 5.2537 0.00000 410 5.2613 0.00000 411 5.3039 0.00000 412 5.3551 0.00000 413 5.4634 0.00000 414 5.6233 0.00000 415 5.6449 0.00000 416 5.7343 0.00000 417 5.7488 0.00000 418 5.7670 0.00000 419 5.8026 0.00000 420 5.9144 0.00000 421 5.9916 0.00000 422 6.0609 0.00000 423 6.0945 0.00000 424 6.2052 0.00000 425 6.2415 0.00000 426 6.2966 0.00000 427 6.3166 0.00000 428 6.3737 0.00000 429 6.4140 0.00000 430 6.5854 0.00000 431 6.7170 0.00000 432 6.8013 0.00000 433 6.8289 0.00000 434 6.8792 0.00000 435 6.9154 0.00000 436 6.9507 0.00000 437 7.0376 0.00000 438 7.0797 0.00000 439 7.2405 0.00000 440 7.2954 0.00000 441 7.3550 0.00000 442 7.3888 0.00000 443 7.4364 0.00000 444 7.4813 0.00000 445 7.5070 0.00000 446 7.5251 0.00000 447 7.5548 0.00000 448 7.5707 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3113 1.00000 2 -22.6245 1.00000 3 -21.6856 1.00000 4 -20.5541 1.00000 5 -10.4268 1.00000 6 -10.2297 1.00000 7 -9.7132 1.00000 8 -9.6901 1.00000 9 -9.0311 1.00000 10 -8.4233 1.00000 11 -8.4204 1.00000 12 -8.3656 1.00000 13 -7.8511 1.00000 14 -7.7151 1.00000 15 -7.5324 1.00000 16 -7.5298 1.00000 17 -7.4010 1.00000 18 -7.2429 1.00000 19 -7.2277 1.00000 20 -7.1958 1.00000 21 -7.1945 1.00000 22 -7.1894 1.00000 23 -7.0411 1.00000 24 -7.0132 1.00000 25 -6.9682 1.00000 26 -6.9445 1.00000 27 -6.8542 1.00000 28 -6.8504 1.00000 29 -6.8145 1.00000 30 -6.7894 1.00000 31 -6.7823 1.00000 32 -6.6931 1.00000 33 -6.6829 1.00000 34 -6.6477 1.00000 35 -6.5726 1.00000 36 -6.5683 1.00000 37 -6.5544 1.00000 38 -6.4649 1.00000 39 -6.4522 1.00000 40 -6.4491 1.00000 41 -6.4303 1.00000 42 -6.4254 1.00000 43 -6.3311 1.00000 44 -6.3233 1.00000 45 -6.3063 1.00000 46 -6.2760 1.00000 47 -6.2222 1.00000 48 -6.2113 1.00000 49 -6.1959 1.00000 50 -6.1448 1.00000 51 -6.1404 1.00000 52 -6.1173 1.00000 53 -6.1149 1.00000 54 -6.1041 1.00000 55 -6.1034 1.00000 56 -6.0851 1.00000 57 -6.0685 1.00000 58 -6.0576 1.00000 59 -6.0523 1.00000 60 -6.0444 1.00000 61 -6.0397 1.00000 62 -6.0363 1.00000 63 -6.0342 1.00000 64 -6.0160 1.00000 65 -5.9641 1.00000 66 -5.9602 1.00000 67 -5.8982 1.00000 68 -5.8802 1.00000 69 -5.8529 1.00000 70 -5.8207 1.00000 71 -5.7855 1.00000 72 -5.7583 1.00000 73 -5.7136 1.00000 74 -5.7068 1.00000 75 -5.7054 1.00000 76 -5.6626 1.00000 77 -5.6215 1.00000 78 -5.6139 1.00000 79 -5.5081 1.00000 80 -5.5049 1.00000 81 -5.4005 1.00000 82 -5.3936 1.00000 83 -5.3452 1.00000 84 -5.3382 1.00000 85 -5.3109 1.00000 86 -5.2886 1.00000 87 -5.2754 1.00000 88 -5.1840 1.00000 89 -5.1782 1.00000 90 -5.1657 1.00000 91 -5.1609 1.00000 92 -5.1259 1.00000 93 -5.1040 1.00000 94 -5.1007 1.00000 95 -5.0916 1.00000 96 -5.0546 1.00000 97 -5.0036 1.00000 98 -4.9910 1.00000 99 -4.9594 1.00000 100 -4.9293 1.00000 101 -4.9013 1.00000 102 -4.8851 1.00000 103 -4.8712 1.00000 104 -4.8462 1.00000 105 -4.8393 1.00000 106 -4.8266 1.00000 107 -4.8167 1.00000 108 -4.7811 1.00000 109 -4.7204 1.00000 110 -4.7107 1.00000 111 -4.6904 1.00000 112 -4.6707 1.00000 113 -4.6562 1.00000 114 -4.6435 1.00000 115 -4.6009 1.00000 116 -4.5888 1.00000 117 -4.5568 1.00000 118 -4.4657 1.00000 119 -4.4596 1.00000 120 -4.4431 1.00000 121 -4.4237 1.00000 122 -4.4143 1.00000 123 -4.3503 1.00000 124 -4.3419 1.00000 125 -4.3327 1.00000 126 -4.2570 1.00000 127 -4.2556 1.00000 128 -4.2499 1.00000 129 -4.2460 1.00000 130 -4.2269 1.00000 131 -4.2111 1.00000 132 -4.1535 1.00000 133 -4.1480 1.00000 134 -4.1469 1.00000 135 -4.1368 1.00000 136 -4.1269 1.00000 137 -4.0929 1.00000 138 -4.0921 1.00000 139 -4.0794 1.00000 140 -4.0555 1.00000 141 -4.0509 1.00000 142 -4.0204 1.00000 143 -4.0178 1.00000 144 -3.9883 1.00000 145 -3.9652 1.00000 146 -3.9425 1.00000 147 -3.8690 1.00000 148 -3.8544 1.00000 149 -3.8452 1.00000 150 -3.8396 1.00000 151 -3.8302 1.00000 152 -3.8275 1.00000 153 -3.8078 1.00000 154 -3.7670 1.00000 155 -3.7576 1.00000 156 -3.7340 1.00000 157 -3.7171 1.00000 158 -3.7115 1.00000 159 -3.6951 1.00000 160 -3.6881 1.00000 161 -3.6522 1.00000 162 -3.6483 1.00000 163 -3.6441 1.00000 164 -3.6302 1.00000 165 -3.6264 1.00000 166 -3.6145 1.00000 167 -3.5928 1.00000 168 -3.5856 1.00000 169 -3.5812 1.00000 170 -3.5346 1.00000 171 -3.5274 1.00000 172 -3.5110 1.00000 173 -3.4959 1.00000 174 -3.4910 1.00000 175 -3.4837 1.00000 176 -3.4609 1.00000 177 -3.4554 1.00000 178 -3.4440 1.00000 179 -3.4411 1.00000 180 -3.4360 1.00000 181 -3.3823 1.00000 182 -3.3709 1.00000 183 -3.3468 1.00000 184 -3.3364 1.00000 185 -3.3268 1.00000 186 -3.3152 1.00000 187 -3.3099 1.00000 188 -3.3030 1.00000 189 -3.2947 1.00000 190 -3.2910 1.00000 191 -3.2800 1.00000 192 -3.2709 1.00000 193 -3.2567 1.00000 194 -3.2525 1.00000 195 -3.2384 1.00000 196 -3.2313 1.00000 197 -3.2051 1.00000 198 -3.1925 1.00000 199 -3.1789 1.00000 200 -3.0954 1.00000 201 -3.0769 1.00000 202 -3.0585 1.00000 203 -3.0009 1.00000 204 -2.9918 1.00000 205 -2.9826 1.00000 206 -2.9772 1.00000 207 -2.9666 1.00000 208 -2.9520 1.00000 209 -2.8811 1.00000 210 -2.8646 1.00000 211 -2.8587 1.00000 212 -2.8522 1.00000 213 -2.8450 1.00000 214 -2.7269 1.00000 215 -2.7077 1.00000 216 -2.6978 1.00000 217 -2.6939 1.00000 218 -2.6829 1.00000 219 -2.6698 1.00000 220 -2.6465 1.00000 221 -2.5372 1.00000 222 -2.5292 1.00000 223 -2.5239 1.00000 224 -2.5193 1.00000 225 -2.5130 1.00000 226 -2.5083 1.00000 227 -2.5043 1.00000 228 -2.5013 1.00000 229 -2.4981 1.00000 230 -2.4911 1.00000 231 -2.4835 1.00000 232 -2.4636 1.00000 233 -2.4308 1.00000 234 -2.4242 1.00000 235 -2.4123 1.00000 236 -2.4048 1.00000 237 -2.3245 1.00000 238 -2.3178 1.00000 239 -2.3082 1.00000 240 -2.2996 1.00000 241 -2.2647 1.00000 242 -2.2401 1.00000 243 -2.2346 1.00000 244 -2.1772 1.00000 245 -2.1296 1.00000 246 -2.1109 1.00000 247 -2.1075 1.00000 248 -2.0670 1.00000 249 -2.0534 1.00000 250 -2.0346 1.00000 251 -2.0286 1.00000 252 -1.9376 1.00000 253 -1.9292 1.00000 254 -1.9213 1.00000 255 -1.9107 1.00000 256 -1.8545 1.00000 257 -1.8477 1.00000 258 -1.7770 1.00000 259 -1.7309 1.00000 260 -1.7260 1.00000 261 -1.7188 1.00000 262 -1.7098 1.00000 263 -1.6982 1.00000 264 -1.6896 1.00000 265 -1.6727 1.00000 266 -1.6546 1.00000 267 -1.5749 1.00000 268 -1.5540 1.00000 269 -1.5400 1.00000 270 -1.5347 1.00000 271 -1.5333 1.00000 272 -1.5202 1.00000 273 -1.4892 1.00000 274 -1.4704 1.00000 275 -1.4581 1.00000 276 -1.4459 1.00000 277 -1.4382 1.00000 278 -1.4326 1.00000 279 -1.4282 1.00000 280 -1.4179 1.00000 281 -1.4026 1.00000 282 -1.3928 1.00000 283 -1.3686 1.00000 284 -1.3583 1.00000 285 -1.3388 1.00000 286 -1.3150 1.00000 287 -1.3113 1.00000 288 -1.2706 1.00000 289 -1.2572 1.00000 290 -1.2463 1.00000 291 -1.2412 1.00000 292 -1.1872 1.00000 293 -1.1814 1.00000 294 -1.1754 1.00000 295 -1.1714 1.00000 296 -1.1456 1.00000 297 -1.1129 1.00000 298 -1.0167 1.00000 299 -1.0015 1.00000 300 -0.9770 1.00000 301 -0.9675 1.00000 302 -0.9552 1.00000 303 -0.9483 1.00000 304 -0.9297 1.00000 305 -0.9030 1.00000 306 -0.8816 1.00000 307 -0.8439 1.00000 308 -0.8406 1.00000 309 -0.8181 1.00000 310 -0.7754 1.00000 311 -0.7659 1.00000 312 -0.7639 1.00000 313 -0.7408 1.00000 314 -0.7140 1.00000 315 -0.6947 1.00000 316 -0.6922 1.00000 317 -0.6497 1.00000 318 -0.6436 1.00000 319 -0.6358 1.00000 320 -0.6300 1.00000 321 -0.5836 1.00000 322 -0.5792 1.00000 323 -0.5466 1.00000 324 -0.5357 1.00000 325 -0.5170 1.00000 326 -0.5121 1.00000 327 -0.5090 1.00000 328 -0.5042 1.00000 329 -0.4954 1.00001 330 -0.4675 1.00026 331 -0.4633 1.00041 332 -0.4579 1.00068 333 -0.4554 1.00087 334 -0.4358 1.00441 335 -0.4327 1.00553 336 -0.3838 1.03394 337 -0.3477 0.81602 338 -0.3244 0.45269 339 -0.3152 0.30248 340 -0.3030 0.13854 341 -0.2631 -0.03499 342 -0.2586 -0.03274 343 -0.2530 -0.02836 344 -0.2513 -0.02681 345 -0.2415 -0.01795 346 -0.2380 -0.01506 347 -0.2219 -0.00560 348 -0.2210 -0.00525 349 -0.0950 -0.00000 350 -0.0719 -0.00000 351 -0.0609 -0.00000 352 -0.0222 -0.00000 353 -0.0131 -0.00000 354 0.0019 -0.00000 355 0.0078 -0.00000 356 0.0161 -0.00000 357 0.2137 -0.00000 358 0.3208 -0.00000 359 0.3379 -0.00000 360 0.3412 -0.00000 361 0.4517 -0.00000 362 0.4991 -0.00000 363 0.5089 -0.00000 364 0.5181 -0.00000 365 0.6223 -0.00000 366 1.1609 0.00000 367 1.2678 0.00000 368 1.2757 0.00000 369 1.3500 0.00000 370 1.4636 0.00000 371 1.5571 0.00000 372 1.6066 0.00000 373 1.6434 0.00000 374 1.6456 0.00000 375 1.7438 0.00000 376 1.8534 0.00000 377 1.9633 0.00000 378 1.9761 0.00000 379 2.1417 0.00000 380 2.1538 0.00000 381 2.4834 0.00000 382 2.6373 0.00000 383 2.6580 0.00000 384 2.6769 0.00000 385 2.7164 0.00000 386 2.8648 0.00000 387 2.9817 0.00000 388 3.1878 0.00000 389 3.1894 0.00000 390 3.2304 0.00000 391 3.2533 0.00000 392 3.6594 0.00000 393 3.7005 0.00000 394 3.7874 0.00000 395 3.8509 0.00000 396 3.9241 0.00000 397 3.9683 0.00000 398 3.9961 0.00000 399 4.1099 0.00000 400 4.1312 0.00000 401 4.5833 0.00000 402 4.9029 0.00000 403 4.9223 0.00000 404 4.9504 0.00000 405 5.0929 0.00000 406 5.1422 0.00000 407 5.2252 0.00000 408 5.2493 0.00000 409 5.3148 0.00000 410 5.3427 0.00000 411 5.3686 0.00000 412 5.4339 0.00000 413 5.5948 0.00000 414 5.6319 0.00000 415 5.6727 0.00000 416 5.7800 0.00000 417 5.8153 0.00000 418 5.8298 0.00000 419 5.8492 0.00000 420 5.8580 0.00000 421 5.8632 0.00000 422 5.8741 0.00000 423 5.9222 0.00000 424 5.9677 0.00000 425 5.9979 0.00000 426 6.1049 0.00000 427 6.2383 0.00000 428 6.2812 0.00000 429 6.3939 0.00000 430 6.4437 0.00000 431 6.5108 0.00000 432 6.5869 0.00000 433 6.6087 0.00000 434 6.6221 0.00000 435 6.6512 0.00000 436 6.6675 0.00000 437 6.6744 0.00000 438 6.7108 0.00000 439 6.7667 0.00000 440 6.7977 0.00000 441 6.8115 0.00000 442 6.8919 0.00000 443 6.9564 0.00000 444 7.0817 0.00000 445 7.1608 0.00000 446 7.1801 0.00000 447 7.3398 0.00000 448 7.4020 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6245 1.00000 3 -21.6856 1.00000 4 -20.5542 1.00000 5 -10.4269 1.00000 6 -10.2296 1.00000 7 -9.7119 1.00000 8 -9.6913 1.00000 9 -9.0314 1.00000 10 -8.4237 1.00000 11 -8.4196 1.00000 12 -8.3656 1.00000 13 -7.8495 1.00000 14 -7.7180 1.00000 15 -7.5321 1.00000 16 -7.5290 1.00000 17 -7.4031 1.00000 18 -7.2424 1.00000 19 -7.2275 1.00000 20 -7.1959 1.00000 21 -7.1943 1.00000 22 -7.1907 1.00000 23 -7.0375 1.00000 24 -7.0127 1.00000 25 -6.9693 1.00000 26 -6.9445 1.00000 27 -6.8546 1.00000 28 -6.8500 1.00000 29 -6.8138 1.00000 30 -6.7890 1.00000 31 -6.7818 1.00000 32 -6.6937 1.00000 33 -6.6839 1.00000 34 -6.6485 1.00000 35 -6.5731 1.00000 36 -6.5679 1.00000 37 -6.5575 1.00000 38 -6.4654 1.00000 39 -6.4524 1.00000 40 -6.4490 1.00000 41 -6.4310 1.00000 42 -6.4241 1.00000 43 -6.3330 1.00000 44 -6.3231 1.00000 45 -6.3065 1.00000 46 -6.2757 1.00000 47 -6.2198 1.00000 48 -6.2092 1.00000 49 -6.1949 1.00000 50 -6.1438 1.00000 51 -6.1409 1.00000 52 -6.1168 1.00000 53 -6.1153 1.00000 54 -6.1044 1.00000 55 -6.1036 1.00000 56 -6.0849 1.00000 57 -6.0701 1.00000 58 -6.0552 1.00000 59 -6.0502 1.00000 60 -6.0436 1.00000 61 -6.0393 1.00000 62 -6.0366 1.00000 63 -6.0326 1.00000 64 -6.0146 1.00000 65 -5.9654 1.00000 66 -5.9597 1.00000 67 -5.9015 1.00000 68 -5.8808 1.00000 69 -5.8547 1.00000 70 -5.8205 1.00000 71 -5.7845 1.00000 72 -5.7579 1.00000 73 -5.7134 1.00000 74 -5.7062 1.00000 75 -5.7031 1.00000 76 -5.6617 1.00000 77 -5.6233 1.00000 78 -5.6148 1.00000 79 -5.5093 1.00000 80 -5.5054 1.00000 81 -5.3988 1.00000 82 -5.3954 1.00000 83 -5.3424 1.00000 84 -5.3382 1.00000 85 -5.3048 1.00000 86 -5.2887 1.00000 87 -5.2835 1.00000 88 -5.1841 1.00000 89 -5.1786 1.00000 90 -5.1664 1.00000 91 -5.1601 1.00000 92 -5.1152 1.00000 93 -5.1050 1.00000 94 -5.0930 1.00000 95 -5.0910 1.00000 96 -5.0765 1.00000 97 -4.9970 1.00000 98 -4.9900 1.00000 99 -4.9522 1.00000 100 -4.9301 1.00000 101 -4.9206 1.00000 102 -4.8875 1.00000 103 -4.8659 1.00000 104 -4.8447 1.00000 105 -4.8422 1.00000 106 -4.8294 1.00000 107 -4.8176 1.00000 108 -4.7600 1.00000 109 -4.7163 1.00000 110 -4.7131 1.00000 111 -4.6904 1.00000 112 -4.6796 1.00000 113 -4.6613 1.00000 114 -4.6410 1.00000 115 -4.6028 1.00000 116 -4.5911 1.00000 117 -4.5596 1.00000 118 -4.4650 1.00000 119 -4.4590 1.00000 120 -4.4491 1.00000 121 -4.4230 1.00000 122 -4.4097 1.00000 123 -4.3634 1.00000 124 -4.3393 1.00000 125 -4.3198 1.00000 126 -4.2587 1.00000 127 -4.2546 1.00000 128 -4.2479 1.00000 129 -4.2348 1.00000 130 -4.2272 1.00000 131 -4.2147 1.00000 132 -4.1548 1.00000 133 -4.1479 1.00000 134 -4.1437 1.00000 135 -4.1419 1.00000 136 -4.1235 1.00000 137 -4.0947 1.00000 138 -4.0877 1.00000 139 -4.0784 1.00000 140 -4.0624 1.00000 141 -4.0442 1.00000 142 -4.0228 1.00000 143 -4.0146 1.00000 144 -3.9792 1.00000 145 -3.9613 1.00000 146 -3.9530 1.00000 147 -3.8666 1.00000 148 -3.8553 1.00000 149 -3.8431 1.00000 150 -3.8399 1.00000 151 -3.8304 1.00000 152 -3.8283 1.00000 153 -3.8055 1.00000 154 -3.7651 1.00000 155 -3.7579 1.00000 156 -3.7348 1.00000 157 -3.7180 1.00000 158 -3.7131 1.00000 159 -3.6954 1.00000 160 -3.6879 1.00000 161 -3.6557 1.00000 162 -3.6496 1.00000 163 -3.6457 1.00000 164 -3.6330 1.00000 165 -3.6260 1.00000 166 -3.6161 1.00000 167 -3.5970 1.00000 168 -3.5903 1.00000 169 -3.5856 1.00000 170 -3.5349 1.00000 171 -3.5285 1.00000 172 -3.5066 1.00000 173 -3.4998 1.00000 174 -3.4918 1.00000 175 -3.4876 1.00000 176 -3.4631 1.00000 177 -3.4619 1.00000 178 -3.4464 1.00000 179 -3.4430 1.00000 180 -3.4371 1.00000 181 -3.3808 1.00000 182 -3.3691 1.00000 183 -3.3475 1.00000 184 -3.3337 1.00000 185 -3.3295 1.00000 186 -3.3149 1.00000 187 -3.3085 1.00000 188 -3.3027 1.00000 189 -3.2944 1.00000 190 -3.2858 1.00000 191 -3.2771 1.00000 192 -3.2646 1.00000 193 -3.2563 1.00000 194 -3.2489 1.00000 195 -3.2429 1.00000 196 -3.2312 1.00000 197 -3.2060 1.00000 198 -3.1929 1.00000 199 -3.1783 1.00000 200 -3.0899 1.00000 201 -3.0748 1.00000 202 -3.0685 1.00000 203 -3.0025 1.00000 204 -2.9894 1.00000 205 -2.9857 1.00000 206 -2.9765 1.00000 207 -2.9700 1.00000 208 -2.9434 1.00000 209 -2.8808 1.00000 210 -2.8646 1.00000 211 -2.8565 1.00000 212 -2.8500 1.00000 213 -2.8411 1.00000 214 -2.7288 1.00000 215 -2.7073 1.00000 216 -2.6973 1.00000 217 -2.6947 1.00000 218 -2.6856 1.00000 219 -2.6768 1.00000 220 -2.6447 1.00000 221 -2.5387 1.00000 222 -2.5292 1.00000 223 -2.5260 1.00000 224 -2.5195 1.00000 225 -2.5119 1.00000 226 -2.5075 1.00000 227 -2.5051 1.00000 228 -2.5027 1.00000 229 -2.5006 1.00000 230 -2.4979 1.00000 231 -2.4759 1.00000 232 -2.4651 1.00000 233 -2.4338 1.00000 234 -2.4216 1.00000 235 -2.4125 1.00000 236 -2.4027 1.00000 237 -2.3199 1.00000 238 -2.3148 1.00000 239 -2.3104 1.00000 240 -2.3089 1.00000 241 -2.2594 1.00000 242 -2.2391 1.00000 243 -2.2249 1.00000 244 -2.1724 1.00000 245 -2.1307 1.00000 246 -2.1145 1.00000 247 -2.1096 1.00000 248 -2.0631 1.00000 249 -2.0541 1.00000 250 -2.0323 1.00000 251 -2.0288 1.00000 252 -1.9347 1.00000 253 -1.9306 1.00000 254 -1.9269 1.00000 255 -1.9105 1.00000 256 -1.8517 1.00000 257 -1.8479 1.00000 258 -1.7751 1.00000 259 -1.7375 1.00000 260 -1.7253 1.00000 261 -1.7151 1.00000 262 -1.7125 1.00000 263 -1.6972 1.00000 264 -1.6898 1.00000 265 -1.6688 1.00000 266 -1.6553 1.00000 267 -1.5764 1.00000 268 -1.5559 1.00000 269 -1.5414 1.00000 270 -1.5362 1.00000 271 -1.5288 1.00000 272 -1.5233 1.00000 273 -1.4847 1.00000 274 -1.4692 1.00000 275 -1.4560 1.00000 276 -1.4487 1.00000 277 -1.4402 1.00000 278 -1.4348 1.00000 279 -1.4281 1.00000 280 -1.4175 1.00000 281 -1.4006 1.00000 282 -1.3971 1.00000 283 -1.3663 1.00000 284 -1.3613 1.00000 285 -1.3408 1.00000 286 -1.3171 1.00000 287 -1.3083 1.00000 288 -1.2700 1.00000 289 -1.2543 1.00000 290 -1.2471 1.00000 291 -1.2392 1.00000 292 -1.1844 1.00000 293 -1.1813 1.00000 294 -1.1755 1.00000 295 -1.1721 1.00000 296 -1.1461 1.00000 297 -1.1146 1.00000 298 -1.0153 1.00000 299 -1.0023 1.00000 300 -0.9746 1.00000 301 -0.9680 1.00000 302 -0.9538 1.00000 303 -0.9496 1.00000 304 -0.9307 1.00000 305 -0.9047 1.00000 306 -0.8792 1.00000 307 -0.8483 1.00000 308 -0.8421 1.00000 309 -0.8173 1.00000 310 -0.7768 1.00000 311 -0.7651 1.00000 312 -0.7636 1.00000 313 -0.7399 1.00000 314 -0.7146 1.00000 315 -0.6956 1.00000 316 -0.6901 1.00000 317 -0.6485 1.00000 318 -0.6438 1.00000 319 -0.6356 1.00000 320 -0.6325 1.00000 321 -0.5843 1.00000 322 -0.5785 1.00000 323 -0.5459 1.00000 324 -0.5393 1.00000 325 -0.5167 1.00000 326 -0.5126 1.00000 327 -0.5079 1.00000 328 -0.5054 1.00000 329 -0.4956 1.00001 330 -0.4656 1.00032 331 -0.4625 1.00044 332 -0.4593 1.00060 333 -0.4552 1.00088 334 -0.4347 1.00478 335 -0.4294 1.00692 336 -0.3827 1.03311 337 -0.3452 0.78325 338 -0.3222 0.41527 339 -0.3134 0.27563 340 -0.3009 0.11582 341 -0.2623 -0.03469 342 -0.2579 -0.03223 343 -0.2522 -0.02761 344 -0.2493 -0.02502 345 -0.2423 -0.01862 346 -0.2369 -0.01421 347 -0.2228 -0.00595 348 -0.2200 -0.00489 349 -0.0947 -0.00000 350 -0.0719 -0.00000 351 -0.0613 -0.00000 352 -0.0247 -0.00000 353 -0.0154 -0.00000 354 0.0003 -0.00000 355 0.0074 -0.00000 356 0.0156 -0.00000 357 0.2170 -0.00000 358 0.3216 -0.00000 359 0.3373 -0.00000 360 0.3415 -0.00000 361 0.4497 -0.00000 362 0.5000 -0.00000 363 0.5078 -0.00000 364 0.5210 -0.00000 365 0.6234 -0.00000 366 1.1579 0.00000 367 1.2679 0.00000 368 1.2759 0.00000 369 1.3555 0.00000 370 1.4591 0.00000 371 1.5547 0.00000 372 1.6027 0.00000 373 1.6435 0.00000 374 1.6452 0.00000 375 1.7407 0.00000 376 1.8608 0.00000 377 1.9638 0.00000 378 1.9724 0.00000 379 2.1436 0.00000 380 2.1498 0.00000 381 2.4816 0.00000 382 2.6383 0.00000 383 2.6590 0.00000 384 2.6675 0.00000 385 2.7253 0.00000 386 2.8713 0.00000 387 2.9625 0.00000 388 3.1884 0.00000 389 3.1898 0.00000 390 3.2283 0.00000 391 3.2560 0.00000 392 3.6539 0.00000 393 3.6987 0.00000 394 3.8144 0.00000 395 3.8494 0.00000 396 3.9103 0.00000 397 3.9670 0.00000 398 4.0118 0.00000 399 4.1127 0.00000 400 4.1270 0.00000 401 4.5448 0.00000 402 4.9169 0.00000 403 4.9220 0.00000 404 4.9902 0.00000 405 5.1050 0.00000 406 5.1269 0.00000 407 5.1470 0.00000 408 5.2784 0.00000 409 5.3298 0.00000 410 5.3337 0.00000 411 5.4070 0.00000 412 5.4456 0.00000 413 5.5992 0.00000 414 5.6266 0.00000 415 5.6933 0.00000 416 5.7425 0.00000 417 5.8080 0.00000 418 5.8469 0.00000 419 5.8536 0.00000 420 5.8604 0.00000 421 5.8678 0.00000 422 5.8870 0.00000 423 5.9216 0.00000 424 5.9828 0.00000 425 6.0137 0.00000 426 6.0899 0.00000 427 6.2305 0.00000 428 6.3168 0.00000 429 6.3700 0.00000 430 6.4133 0.00000 431 6.4875 0.00000 432 6.5140 0.00000 433 6.6078 0.00000 434 6.6347 0.00000 435 6.6523 0.00000 436 6.6665 0.00000 437 6.6935 0.00000 438 6.7169 0.00000 439 6.7600 0.00000 440 6.7888 0.00000 441 6.8314 0.00000 442 6.8784 0.00000 443 6.9388 0.00000 444 7.0893 0.00000 445 7.1643 0.00000 446 7.1811 0.00000 447 7.3190 0.00000 448 7.3577 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6245 1.00000 3 -21.6856 1.00000 4 -20.5542 1.00000 5 -10.4269 1.00000 6 -10.2297 1.00000 7 -9.7122 1.00000 8 -9.6912 1.00000 9 -9.0320 1.00000 10 -8.4218 1.00000 11 -8.4195 1.00000 12 -8.3661 1.00000 13 -7.8522 1.00000 14 -7.7145 1.00000 15 -7.5317 1.00000 16 -7.5281 1.00000 17 -7.4044 1.00000 18 -7.2423 1.00000 19 -7.2270 1.00000 20 -7.1965 1.00000 21 -7.1937 1.00000 22 -7.1932 1.00000 23 -7.0473 1.00000 24 -7.0098 1.00000 25 -6.9669 1.00000 26 -6.9447 1.00000 27 -6.8531 1.00000 28 -6.8516 1.00000 29 -6.8141 1.00000 30 -6.7874 1.00000 31 -6.7790 1.00000 32 -6.6944 1.00000 33 -6.6855 1.00000 34 -6.6476 1.00000 35 -6.5704 1.00000 36 -6.5691 1.00000 37 -6.5559 1.00000 38 -6.4612 1.00000 39 -6.4540 1.00000 40 -6.4509 1.00000 41 -6.4318 1.00000 42 -6.4285 1.00000 43 -6.3298 1.00000 44 -6.3257 1.00000 45 -6.3059 1.00000 46 -6.2751 1.00000 47 -6.2261 1.00000 48 -6.2080 1.00000 49 -6.1932 1.00000 50 -6.1404 1.00000 51 -6.1344 1.00000 52 -6.1156 1.00000 53 -6.1131 1.00000 54 -6.1044 1.00000 55 -6.1030 1.00000 56 -6.0825 1.00000 57 -6.0708 1.00000 58 -6.0596 1.00000 59 -6.0497 1.00000 60 -6.0440 1.00000 61 -6.0386 1.00000 62 -6.0354 1.00000 63 -6.0332 1.00000 64 -6.0153 1.00000 65 -5.9637 1.00000 66 -5.9606 1.00000 67 -5.8992 1.00000 68 -5.8797 1.00000 69 -5.8557 1.00000 70 -5.8237 1.00000 71 -5.7851 1.00000 72 -5.7553 1.00000 73 -5.7115 1.00000 74 -5.7067 1.00000 75 -5.7030 1.00000 76 -5.6605 1.00000 77 -5.6249 1.00000 78 -5.6166 1.00000 79 -5.5058 1.00000 80 -5.5037 1.00000 81 -5.3989 1.00000 82 -5.3938 1.00000 83 -5.3542 1.00000 84 -5.3421 1.00000 85 -5.3072 1.00000 86 -5.2895 1.00000 87 -5.2751 1.00000 88 -5.1913 1.00000 89 -5.1781 1.00000 90 -5.1690 1.00000 91 -5.1648 1.00000 92 -5.1195 1.00000 93 -5.1078 1.00000 94 -5.0980 1.00000 95 -5.0896 1.00000 96 -5.0540 1.00000 97 -5.0111 1.00000 98 -4.9944 1.00000 99 -4.9563 1.00000 100 -4.9320 1.00000 101 -4.8865 1.00000 102 -4.8768 1.00000 103 -4.8683 1.00000 104 -4.8441 1.00000 105 -4.8384 1.00000 106 -4.8256 1.00000 107 -4.8183 1.00000 108 -4.7834 1.00000 109 -4.7194 1.00000 110 -4.7108 1.00000 111 -4.6918 1.00000 112 -4.6888 1.00000 113 -4.6614 1.00000 114 -4.6396 1.00000 115 -4.6028 1.00000 116 -4.5856 1.00000 117 -4.5504 1.00000 118 -4.4707 1.00000 119 -4.4621 1.00000 120 -4.4577 1.00000 121 -4.4204 1.00000 122 -4.4085 1.00000 123 -4.3641 1.00000 124 -4.3351 1.00000 125 -4.3091 1.00000 126 -4.2588 1.00000 127 -4.2527 1.00000 128 -4.2456 1.00000 129 -4.2372 1.00000 130 -4.2281 1.00000 131 -4.2110 1.00000 132 -4.1491 1.00000 133 -4.1475 1.00000 134 -4.1388 1.00000 135 -4.1353 1.00000 136 -4.1298 1.00000 137 -4.0914 1.00000 138 -4.0854 1.00000 139 -4.0770 1.00000 140 -4.0655 1.00000 141 -4.0500 1.00000 142 -4.0274 1.00000 143 -4.0211 1.00000 144 -3.9881 1.00000 145 -3.9694 1.00000 146 -3.9499 1.00000 147 -3.8663 1.00000 148 -3.8513 1.00000 149 -3.8445 1.00000 150 -3.8377 1.00000 151 -3.8296 1.00000 152 -3.8267 1.00000 153 -3.8057 1.00000 154 -3.7569 1.00000 155 -3.7560 1.00000 156 -3.7354 1.00000 157 -3.7224 1.00000 158 -3.7178 1.00000 159 -3.6947 1.00000 160 -3.6856 1.00000 161 -3.6604 1.00000 162 -3.6519 1.00000 163 -3.6474 1.00000 164 -3.6365 1.00000 165 -3.6286 1.00000 166 -3.6196 1.00000 167 -3.6053 1.00000 168 -3.5951 1.00000 169 -3.5854 1.00000 170 -3.5392 1.00000 171 -3.5328 1.00000 172 -3.5104 1.00000 173 -3.5014 1.00000 174 -3.4915 1.00000 175 -3.4857 1.00000 176 -3.4687 1.00000 177 -3.4636 1.00000 178 -3.4486 1.00000 179 -3.4451 1.00000 180 -3.4371 1.00000 181 -3.3806 1.00000 182 -3.3722 1.00000 183 -3.3488 1.00000 184 -3.3293 1.00000 185 -3.3251 1.00000 186 -3.3143 1.00000 187 -3.3074 1.00000 188 -3.2975 1.00000 189 -3.2908 1.00000 190 -3.2874 1.00000 191 -3.2664 1.00000 192 -3.2599 1.00000 193 -3.2522 1.00000 194 -3.2489 1.00000 195 -3.2375 1.00000 196 -3.2288 1.00000 197 -3.2073 1.00000 198 -3.1968 1.00000 199 -3.1780 1.00000 200 -3.0812 1.00000 201 -3.0782 1.00000 202 -3.0635 1.00000 203 -3.0012 1.00000 204 -2.9927 1.00000 205 -2.9867 1.00000 206 -2.9735 1.00000 207 -2.9664 1.00000 208 -2.9527 1.00000 209 -2.8830 1.00000 210 -2.8656 1.00000 211 -2.8623 1.00000 212 -2.8544 1.00000 213 -2.8382 1.00000 214 -2.7261 1.00000 215 -2.7048 1.00000 216 -2.7010 1.00000 217 -2.6946 1.00000 218 -2.6880 1.00000 219 -2.6822 1.00000 220 -2.6333 1.00000 221 -2.5454 1.00000 222 -2.5305 1.00000 223 -2.5203 1.00000 224 -2.5189 1.00000 225 -2.5115 1.00000 226 -2.5075 1.00000 227 -2.5042 1.00000 228 -2.5021 1.00000 229 -2.4989 1.00000 230 -2.4967 1.00000 231 -2.4727 1.00000 232 -2.4655 1.00000 233 -2.4297 1.00000 234 -2.4202 1.00000 235 -2.4112 1.00000 236 -2.4008 1.00000 237 -2.3241 1.00000 238 -2.3176 1.00000 239 -2.3106 1.00000 240 -2.3068 1.00000 241 -2.2601 1.00000 242 -2.2343 1.00000 243 -2.2264 1.00000 244 -2.1736 1.00000 245 -2.1325 1.00000 246 -2.1148 1.00000 247 -2.1068 1.00000 248 -2.0548 1.00000 249 -2.0522 1.00000 250 -2.0395 1.00000 251 -2.0274 1.00000 252 -1.9361 1.00000 253 -1.9322 1.00000 254 -1.9228 1.00000 255 -1.9112 1.00000 256 -1.8510 1.00000 257 -1.8455 1.00000 258 -1.7689 1.00000 259 -1.7392 1.00000 260 -1.7300 1.00000 261 -1.7223 1.00000 262 -1.7083 1.00000 263 -1.7009 1.00000 264 -1.6883 1.00000 265 -1.6765 1.00000 266 -1.6554 1.00000 267 -1.5742 1.00000 268 -1.5503 1.00000 269 -1.5463 1.00000 270 -1.5331 1.00000 271 -1.5287 1.00000 272 -1.5274 1.00000 273 -1.4894 1.00000 274 -1.4649 1.00000 275 -1.4608 1.00000 276 -1.4455 1.00000 277 -1.4370 1.00000 278 -1.4304 1.00000 279 -1.4276 1.00000 280 -1.4157 1.00000 281 -1.4021 1.00000 282 -1.3977 1.00000 283 -1.3681 1.00000 284 -1.3571 1.00000 285 -1.3345 1.00000 286 -1.3169 1.00000 287 -1.3112 1.00000 288 -1.2770 1.00000 289 -1.2571 1.00000 290 -1.2454 1.00000 291 -1.2431 1.00000 292 -1.1818 1.00000 293 -1.1798 1.00000 294 -1.1751 1.00000 295 -1.1701 1.00000 296 -1.1459 1.00000 297 -1.1149 1.00000 298 -1.0143 1.00000 299 -1.0027 1.00000 300 -0.9843 1.00000 301 -0.9667 1.00000 302 -0.9531 1.00000 303 -0.9498 1.00000 304 -0.9217 1.00000 305 -0.9039 1.00000 306 -0.8823 1.00000 307 -0.8492 1.00000 308 -0.8391 1.00000 309 -0.8173 1.00000 310 -0.7762 1.00000 311 -0.7643 1.00000 312 -0.7634 1.00000 313 -0.7409 1.00000 314 -0.7154 1.00000 315 -0.6957 1.00000 316 -0.6930 1.00000 317 -0.6460 1.00000 318 -0.6426 1.00000 319 -0.6386 1.00000 320 -0.6341 1.00000 321 -0.5845 1.00000 322 -0.5790 1.00000 323 -0.5471 1.00000 324 -0.5379 1.00000 325 -0.5215 1.00000 326 -0.5139 1.00000 327 -0.5094 1.00000 328 -0.5050 1.00000 329 -0.4936 1.00001 330 -0.4654 1.00033 331 -0.4608 1.00052 332 -0.4572 1.00073 333 -0.4553 1.00087 334 -0.4337 1.00516 335 -0.4294 1.00693 336 -0.3847 1.03449 337 -0.3412 0.72688 338 -0.3198 0.37625 339 -0.3084 0.20456 340 -0.3032 0.14106 341 -0.2605 -0.03388 342 -0.2537 -0.02893 343 -0.2503 -0.02590 344 -0.2474 -0.02323 345 -0.2398 -0.01648 346 -0.2333 -0.01159 347 -0.2226 -0.00588 348 -0.2193 -0.00465 349 -0.0912 -0.00000 350 -0.0720 -0.00000 351 -0.0546 -0.00000 352 -0.0320 -0.00000 353 -0.0185 -0.00000 354 -0.0043 -0.00000 355 0.0071 -0.00000 356 0.0102 -0.00000 357 0.2155 -0.00000 358 0.3267 -0.00000 359 0.3382 -0.00000 360 0.3412 -0.00000 361 0.4450 -0.00000 362 0.4950 -0.00000 363 0.5084 -0.00000 364 0.5193 -0.00000 365 0.6226 -0.00000 366 1.1598 0.00000 367 1.2725 0.00000 368 1.2757 0.00000 369 1.3461 0.00000 370 1.4557 0.00000 371 1.5515 0.00000 372 1.6111 0.00000 373 1.6425 0.00000 374 1.6450 0.00000 375 1.7390 0.00000 376 1.8665 0.00000 377 1.9625 0.00000 378 1.9682 0.00000 379 2.1420 0.00000 380 2.1486 0.00000 381 2.4792 0.00000 382 2.6416 0.00000 383 2.6525 0.00000 384 2.6910 0.00000 385 2.7063 0.00000 386 2.8464 0.00000 387 2.9895 0.00000 388 3.1888 0.00000 389 3.1914 0.00000 390 3.2243 0.00000 391 3.2556 0.00000 392 3.6533 0.00000 393 3.7140 0.00000 394 3.7860 0.00000 395 3.8358 0.00000 396 3.9318 0.00000 397 3.9659 0.00000 398 3.9950 0.00000 399 4.1065 0.00000 400 4.1410 0.00000 401 4.5690 0.00000 402 4.9084 0.00000 403 4.9246 0.00000 404 4.9813 0.00000 405 5.1016 0.00000 406 5.1470 0.00000 407 5.1836 0.00000 408 5.2696 0.00000 409 5.3205 0.00000 410 5.3546 0.00000 411 5.3714 0.00000 412 5.4412 0.00000 413 5.5990 0.00000 414 5.6367 0.00000 415 5.6881 0.00000 416 5.7197 0.00000 417 5.7929 0.00000 418 5.8400 0.00000 419 5.8525 0.00000 420 5.8616 0.00000 421 5.8667 0.00000 422 5.8801 0.00000 423 5.9038 0.00000 424 5.9850 0.00000 425 5.9949 0.00000 426 6.0833 0.00000 427 6.2056 0.00000 428 6.3187 0.00000 429 6.3900 0.00000 430 6.4138 0.00000 431 6.5225 0.00000 432 6.5540 0.00000 433 6.6004 0.00000 434 6.6210 0.00000 435 6.6526 0.00000 436 6.6658 0.00000 437 6.6741 0.00000 438 6.7305 0.00000 439 6.7744 0.00000 440 6.7968 0.00000 441 6.8316 0.00000 442 6.9255 0.00000 443 7.0014 0.00000 444 7.1256 0.00000 445 7.1835 0.00000 446 7.2344 0.00000 447 7.3263 0.00000 448 7.4481 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3114 1.00000 2 -22.6245 1.00000 3 -21.6857 1.00000 4 -20.5542 1.00000 5 -10.4269 1.00000 6 -10.2298 1.00000 7 -9.6930 1.00000 8 -9.2517 1.00000 9 -9.2487 1.00000 10 -9.2380 1.00000 11 -7.9678 1.00000 12 -7.9172 1.00000 13 -7.9123 1.00000 14 -7.7995 1.00000 15 -7.5559 1.00000 16 -7.5471 1.00000 17 -7.5405 1.00000 18 -7.1304 1.00000 19 -7.0790 1.00000 20 -7.0749 1.00000 21 -7.0709 1.00000 22 -7.0647 1.00000 23 -7.0570 1.00000 24 -6.9822 1.00000 25 -6.7954 1.00000 26 -6.7936 1.00000 27 -6.7854 1.00000 28 -6.7724 1.00000 29 -6.7653 1.00000 30 -6.7480 1.00000 31 -6.7150 1.00000 32 -6.7101 1.00000 33 -6.7084 1.00000 34 -6.7050 1.00000 35 -6.7036 1.00000 36 -6.6966 1.00000 37 -6.5788 1.00000 38 -6.5745 1.00000 39 -6.5685 1.00000 40 -6.5623 1.00000 41 -6.5552 1.00000 42 -6.5531 1.00000 43 -6.5126 1.00000 44 -6.5092 1.00000 45 -6.5005 1.00000 46 -6.2781 1.00000 47 -6.2696 1.00000 48 -6.2640 1.00000 49 -6.2616 1.00000 50 -6.2547 1.00000 51 -6.2477 1.00000 52 -6.2114 1.00000 53 -6.1357 1.00000 54 -6.1334 1.00000 55 -6.1284 1.00000 56 -6.1005 1.00000 57 -6.0788 1.00000 58 -6.0776 1.00000 59 -6.0753 1.00000 60 -6.0741 1.00000 61 -6.0726 1.00000 62 -6.0200 1.00000 63 -5.8661 1.00000 64 -5.7962 1.00000 65 -5.7812 1.00000 66 -5.7736 1.00000 67 -5.7688 1.00000 68 -5.7660 1.00000 69 -5.7649 1.00000 70 -5.7600 1.00000 71 -5.7572 1.00000 72 -5.7322 1.00000 73 -5.7191 1.00000 74 -5.7151 1.00000 75 -5.6835 1.00000 76 -5.6442 1.00000 77 -5.6419 1.00000 78 -5.6377 1.00000 79 -5.6087 1.00000 80 -5.6058 1.00000 81 -5.5991 1.00000 82 -5.5100 1.00000 83 -5.5070 1.00000 84 -5.4878 1.00000 85 -5.2982 1.00000 86 -5.2867 1.00000 87 -5.2801 1.00000 88 -5.2081 1.00000 89 -5.1659 1.00000 90 -5.1628 1.00000 91 -5.1583 1.00000 92 -5.1558 1.00000 93 -5.1544 1.00000 94 -5.1506 1.00000 95 -5.1432 1.00000 96 -5.1349 1.00000 97 -5.1274 1.00000 98 -5.0897 1.00000 99 -5.0056 1.00000 100 -4.9981 1.00000 101 -4.9960 1.00000 102 -4.9120 1.00000 103 -4.8921 1.00000 104 -4.8137 1.00000 105 -4.8079 1.00000 106 -4.8044 1.00000 107 -4.7895 1.00000 108 -4.7805 1.00000 109 -4.7735 1.00000 110 -4.7323 1.00000 111 -4.6428 1.00000 112 -4.6403 1.00000 113 -4.6224 1.00000 114 -4.5248 1.00000 115 -4.5191 1.00000 116 -4.5005 1.00000 117 -4.4244 1.00000 118 -4.4218 1.00000 119 -4.4212 1.00000 120 -4.4176 1.00000 121 -4.4152 1.00000 122 -4.4110 1.00000 123 -4.4092 1.00000 124 -4.4057 1.00000 125 -4.4025 1.00000 126 -4.3983 1.00000 127 -4.3973 1.00000 128 -4.3852 1.00000 129 -4.3220 1.00000 130 -4.1388 1.00000 131 -4.1132 1.00000 132 -4.1084 1.00000 133 -4.0940 1.00000 134 -4.0924 1.00000 135 -4.0858 1.00000 136 -4.0786 1.00000 137 -4.0748 1.00000 138 -4.0582 1.00000 139 -4.0456 1.00000 140 -4.0187 1.00000 141 -3.9439 1.00000 142 -3.9398 1.00000 143 -3.9306 1.00000 144 -3.9278 1.00000 145 -3.9209 1.00000 146 -3.9189 1.00000 147 -3.8515 1.00000 148 -3.8467 1.00000 149 -3.8455 1.00000 150 -3.8418 1.00000 151 -3.8407 1.00000 152 -3.8392 1.00000 153 -3.8288 1.00000 154 -3.8160 1.00000 155 -3.8109 1.00000 156 -3.7778 1.00000 157 -3.7677 1.00000 158 -3.7624 1.00000 159 -3.7608 1.00000 160 -3.7454 1.00000 161 -3.7390 1.00000 162 -3.6995 1.00000 163 -3.6880 1.00000 164 -3.6765 1.00000 165 -3.6178 1.00000 166 -3.6152 1.00000 167 -3.5776 1.00000 168 -3.5582 1.00000 169 -3.5542 1.00000 170 -3.5504 1.00000 171 -3.5488 1.00000 172 -3.5432 1.00000 173 -3.5398 1.00000 174 -3.5369 1.00000 175 -3.5328 1.00000 176 -3.5261 1.00000 177 -3.5139 1.00000 178 -3.5108 1.00000 179 -3.4959 1.00000 180 -3.4554 1.00000 181 -3.4532 1.00000 182 -3.4496 1.00000 183 -3.4045 1.00000 184 -3.3989 1.00000 185 -3.3867 1.00000 186 -3.3751 1.00000 187 -3.3726 1.00000 188 -3.3582 1.00000 189 -3.3195 1.00000 190 -3.3096 1.00000 191 -3.2509 1.00000 192 -3.2441 1.00000 193 -3.2186 1.00000 194 -3.2144 1.00000 195 -3.2065 1.00000 196 -3.1962 1.00000 197 -3.1187 1.00000 198 -3.1141 1.00000 199 -3.1121 1.00000 200 -3.1057 1.00000 201 -3.0992 1.00000 202 -3.0802 1.00000 203 -3.0453 1.00000 204 -3.0334 1.00000 205 -3.0082 1.00000 206 -2.9628 1.00000 207 -2.9451 1.00000 208 -2.9410 1.00000 209 -2.8461 1.00000 210 -2.8155 1.00000 211 -2.8105 1.00000 212 -2.7259 1.00000 213 -2.5645 1.00000 214 -2.5551 1.00000 215 -2.5407 1.00000 216 -2.4991 1.00000 217 -2.4921 1.00000 218 -2.4899 1.00000 219 -2.4833 1.00000 220 -2.4791 1.00000 221 -2.4742 1.00000 222 -2.4443 1.00000 223 -2.4377 1.00000 224 -2.4279 1.00000 225 -2.3875 1.00000 226 -2.3776 1.00000 227 -2.3692 1.00000 228 -2.3508 1.00000 229 -2.3420 1.00000 230 -2.3347 1.00000 231 -2.3257 1.00000 232 -2.3219 1.00000 233 -2.3142 1.00000 234 -2.3025 1.00000 235 -2.2926 1.00000 236 -2.2801 1.00000 237 -2.2753 1.00000 238 -2.2073 1.00000 239 -2.2014 1.00000 240 -2.1933 1.00000 241 -2.1851 1.00000 242 -2.1839 1.00000 243 -2.1806 1.00000 244 -2.1706 1.00000 245 -2.1547 1.00000 246 -2.1148 1.00000 247 -2.0582 1.00000 248 -2.0558 1.00000 249 -2.0468 1.00000 250 -2.0418 1.00000 251 -2.0389 1.00000 252 -2.0280 1.00000 253 -2.0146 1.00000 254 -1.9938 1.00000 255 -1.9879 1.00000 256 -1.9683 1.00000 257 -1.9665 1.00000 258 -1.9461 1.00000 259 -1.9411 1.00000 260 -1.9361 1.00000 261 -1.7302 1.00000 262 -1.7061 1.00000 263 -1.6886 1.00000 264 -1.5965 1.00000 265 -1.5910 1.00000 266 -1.5866 1.00000 267 -1.5527 1.00000 268 -1.5431 1.00000 269 -1.5367 1.00000 270 -1.5321 1.00000 271 -1.5287 1.00000 272 -1.5030 1.00000 273 -1.4616 1.00000 274 -1.4384 1.00000 275 -1.4237 1.00000 276 -1.4036 1.00000 277 -1.3316 1.00000 278 -1.3210 1.00000 279 -1.3141 1.00000 280 -1.3103 1.00000 281 -1.3052 1.00000 282 -1.3001 1.00000 283 -1.2976 1.00000 284 -1.2862 1.00000 285 -1.2574 1.00000 286 -1.2132 1.00000 287 -1.1931 1.00000 288 -1.1790 1.00000 289 -1.1712 1.00000 290 -1.1659 1.00000 291 -1.1591 1.00000 292 -1.1470 1.00000 293 -1.1378 1.00000 294 -1.1349 1.00000 295 -1.1330 1.00000 296 -1.1275 1.00000 297 -1.1135 1.00000 298 -1.1048 1.00000 299 -1.1027 1.00000 300 -1.0956 1.00000 301 -1.0565 1.00000 302 -1.0414 1.00000 303 -1.0112 1.00000 304 -0.9365 1.00000 305 -0.8725 1.00000 306 -0.8634 1.00000 307 -0.8538 1.00000 308 -0.8408 1.00000 309 -0.8369 1.00000 310 -0.7891 1.00000 311 -0.7527 1.00000 312 -0.7449 1.00000 313 -0.7362 1.00000 314 -0.6748 1.00000 315 -0.6634 1.00000 316 -0.6607 1.00000 317 -0.6566 1.00000 318 -0.6522 1.00000 319 -0.6341 1.00000 320 -0.6321 1.00000 321 -0.6231 1.00000 322 -0.6062 1.00000 323 -0.5709 1.00000 324 -0.5629 1.00000 325 -0.5587 1.00000 326 -0.5547 1.00000 327 -0.5478 1.00000 328 -0.5395 1.00000 329 -0.5331 1.00000 330 -0.5277 1.00000 331 -0.5162 1.00000 332 -0.5123 1.00000 333 -0.5098 1.00000 334 -0.5057 1.00000 335 -0.5020 1.00000 336 -0.4932 1.00001 337 -0.4895 1.00002 338 -0.4863 1.00003 339 -0.4838 1.00004 340 -0.4605 1.00053 341 -0.4524 1.00114 342 -0.4460 1.00198 343 -0.3373 0.66705 344 -0.2240 -0.00647 345 -0.2166 -0.00381 346 -0.2146 -0.00326 347 -0.2079 -0.00189 348 -0.2045 -0.00141 349 -0.1859 -0.00024 350 -0.1611 -0.00001 351 -0.1602 -0.00001 352 -0.1236 -0.00000 353 0.1049 -0.00000 354 0.1076 -0.00000 355 0.1222 -0.00000 356 0.1260 -0.00000 357 0.1269 -0.00000 358 0.1335 -0.00000 359 0.3286 -0.00000 360 0.3385 -0.00000 361 0.3477 -0.00000 362 0.3514 -0.00000 363 0.3554 -0.00000 364 0.3565 -0.00000 365 0.4673 -0.00000 366 0.4850 -0.00000 367 0.5550 -0.00000 368 0.8730 -0.00000 369 0.8915 -0.00000 370 0.9998 -0.00000 371 1.3831 0.00000 372 1.3941 0.00000 373 1.4038 0.00000 374 1.4153 0.00000 375 1.4189 0.00000 376 1.5698 0.00000 377 2.3126 0.00000 378 2.4401 0.00000 379 2.4787 0.00000 380 2.5325 0.00000 381 2.5709 0.00000 382 2.6424 0.00000 383 2.7527 0.00000 384 2.9590 0.00000 385 2.9629 0.00000 386 2.9652 0.00000 387 3.4277 0.00000 388 3.4327 0.00000 389 3.4406 0.00000 390 3.6548 0.00000 391 3.6672 0.00000 392 3.6858 0.00000 393 3.7067 0.00000 394 3.7143 0.00000 395 3.8482 0.00000 396 3.8937 0.00000 397 3.9030 0.00000 398 3.9150 0.00000 399 4.3044 0.00000 400 4.3134 0.00000 401 4.3241 0.00000 402 4.5554 0.00000 403 4.5869 0.00000 404 4.6109 0.00000 405 4.6282 0.00000 406 4.8394 0.00000 407 5.0459 0.00000 408 5.1779 0.00000 409 5.2759 0.00000 410 5.3164 0.00000 411 5.3990 0.00000 412 5.5667 0.00000 413 5.6746 0.00000 414 5.6893 0.00000 415 5.7059 0.00000 416 5.7329 0.00000 417 5.7816 0.00000 418 5.8281 0.00000 419 5.8780 0.00000 420 5.9041 0.00000 421 5.9512 0.00000 422 6.0780 0.00000 423 6.1362 0.00000 424 6.2220 0.00000 425 6.2819 0.00000 426 6.3141 0.00000 427 6.3443 0.00000 428 6.3899 0.00000 429 6.4366 0.00000 430 6.4542 0.00000 431 6.4724 0.00000 432 6.4983 0.00000 433 6.5036 0.00000 434 6.5215 0.00000 435 6.5490 0.00000 436 6.6244 0.00000 437 6.7013 0.00000 438 6.7328 0.00000 439 6.8424 0.00000 440 6.8643 0.00000 441 6.9066 0.00000 442 7.0468 0.00000 443 7.3891 0.00000 444 7.5526 0.00000 445 7.5999 0.00000 446 7.7949 0.00000 447 7.8363 0.00000 448 7.9263 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 -6.747 0.000 -0.001 -0.012 0.000 -6.842 0.000 -0.001 0.000 -6.634 -0.000 0.001 -0.012 0.000 -6.732 -0.000 -0.001 -0.000 -6.624 0.000 0.001 -0.001 -0.000 -6.723 -0.012 0.001 0.000 -6.635 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.747 0.000 -0.012 0.001 -6.842 0.000 -0.001 -0.012 0.000 -6.922 0.000 -0.001 0.000 -6.732 -0.000 0.001 -0.012 0.000 -6.815 -0.000 -0.001 -0.000 -6.723 0.000 0.001 -0.001 -0.000 -6.806 -0.012 0.001 0.000 -6.734 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.842 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 -0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 -0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.747 0.000 -0.001 -0.012 0.000 -6.842 0.000 -0.001 0.000 -6.634 -0.000 0.001 -0.012 0.000 -6.732 -0.000 -0.001 -0.000 -6.624 0.000 0.001 -0.001 -0.000 -6.723 -0.012 0.001 0.000 -6.635 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.747 0.000 -0.012 0.001 -6.842 0.000 -0.001 -0.012 0.000 -6.922 0.000 -0.001 0.000 -6.732 -0.000 0.001 -0.012 0.000 -6.815 -0.000 -0.001 -0.000 -6.723 0.000 0.001 -0.001 -0.000 -6.806 -0.012 0.001 0.000 -6.734 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.842 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 -0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 -0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.223 0.005 -0.004 -0.249 0.004 -2.181 -0.004 0.003 0.057 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.059 -0.002 0.010 -0.247 -0.004 -2.284 0.002 -0.007 0.063 -0.001 0.000 -0.283 0.001 0.000 0.017 -0.004 -0.002 4.461 -0.003 0.004 0.003 0.002 -2.875 0.002 -0.003 0.826 -0.133 -0.000 -0.350 0.001 -0.000 -0.249 0.010 -0.003 4.040 0.007 0.065 -0.007 0.002 -2.271 -0.005 0.000 -0.001 -0.000 0.000 -0.283 0.000 0.004 -0.247 0.004 0.007 3.224 -0.003 0.055 -0.003 -0.005 -2.183 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.181 -0.004 0.003 0.065 -0.003 2.775 0.002 -0.002 0.075 0.002 -0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.284 0.002 -0.007 0.055 0.002 2.334 -0.001 0.005 0.076 0.000 -0.000 0.269 -0.000 -0.000 -0.019 0.003 0.002 -2.875 0.002 -0.003 -0.002 -0.001 3.070 -0.001 0.002 -0.712 0.091 0.000 0.403 -0.001 -0.000 0.057 -0.007 0.002 -2.271 -0.005 0.075 0.005 -0.001 2.325 0.003 0.000 0.000 0.000 -0.000 0.269 -0.000 -0.003 0.063 -0.003 -0.005 -2.183 0.002 0.076 0.002 0.003 2.777 -0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.001 0.826 0.000 -0.001 -0.000 0.000 -0.712 0.000 -0.000 2.345 -0.480 -0.000 0.199 0.000 0.000 -0.001 0.000 -0.133 -0.001 0.001 -0.000 -0.000 0.091 0.000 0.000 -0.480 0.122 -0.000 -0.071 0.000 0.000 0.000 -0.283 -0.000 -0.000 -0.052 -0.000 0.269 0.000 0.000 0.052 -0.000 -0.000 0.283 0.000 0.000 -0.015 0.000 0.001 -0.350 0.000 -0.001 -0.000 -0.000 0.403 -0.000 0.000 0.199 -0.071 0.000 0.160 -0.000 -0.000 -0.052 0.000 0.001 -0.283 0.000 0.052 -0.000 -0.001 0.269 -0.000 0.000 0.000 0.000 -0.000 0.283 0.000 -0.000 0.017 -0.000 0.000 0.003 -0.000 -0.019 -0.000 -0.000 -0.003 0.000 0.000 -0.015 -0.000 0.000 0.001 -0.000 -0.000 0.010 -0.000 0.000 0.000 -0.000 -0.022 0.000 -0.000 -0.017 0.006 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.017 -0.000 -0.003 -0.000 0.000 -0.019 -0.000 -0.000 -0.000 0.000 0.000 -0.015 -0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67761 E6 (eV) : -19.9071 E8 (eV) : -17.7705 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385639.87725384856.78327************ -213.50694 360.83833 161.69283 Hartree395773.11267395170.33453************ -79.68152 233.25616 190.07300 E(xc) -2991.92930 -2992.69324 -3011.22689 -0.52801 0.47291 -0.17344 Local ************************799323.87931 264.12128 -585.47888 -363.17625 n-local 312.36672 311.24029 249.72539 -0.65460 0.84491 -1.01358 augment 3336.27903 3337.48645 3448.88886 1.35704 -0.91217 0.67577 Kinetic 9859.93551 9866.79324 10170.80747 28.46993 -8.15292 12.36980 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64715 -39.58224 -26.56943 -0.00058 -0.01911 -0.03442 ------------------------------------------------------------------------------------- Total -61.88228 -61.47428 10.30193 -0.42340 0.84922 0.41369 in kB -32.05855 -31.84718 5.33699 -0.21934 0.43994 0.21432 external pressure = -19.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+00 -.163E+00 0.287E+04 0.354E+00 0.166E+00 -.287E+04 -.118E-01 0.416E-02 -.117E+01 0.165E-03 -.155E-03 -.179E-02 -.948E-01 -.785E-01 0.287E+04 0.921E-01 0.878E-01 -.287E+04 0.946E-03 -.126E-01 -.117E+01 0.702E-05 0.616E-04 -.186E-02 -.508E+00 -.566E+00 0.287E+04 0.501E+00 0.566E+00 -.287E+04 0.109E-01 0.718E-02 -.118E+01 -.506E-04 -.120E-03 -.181E-02 -.178E+00 -.502E+00 0.287E+04 0.177E+00 0.508E+00 -.287E+04 -.459E-03 -.168E-02 -.123E+01 -.125E-03 0.773E-04 -.178E-02 -.238E+00 0.289E-01 0.287E+04 0.235E+00 -.483E-01 -.287E+04 -.103E-01 0.151E-01 -.119E+01 0.130E-03 -.182E-05 -.172E-02 -.584E+00 -.444E-01 0.287E+04 0.526E+00 0.209E-01 -.287E+04 0.309E-01 0.143E-01 -.122E+01 -.129E-04 0.834E-04 -.175E-02 -.780E+00 -.454E-01 0.287E+04 0.775E+00 0.455E-01 -.287E+04 0.174E-02 -.136E-02 -.123E+01 0.779E-04 -.104E-03 -.176E-02 0.159E+00 -.687E-01 0.287E+04 -.176E+00 0.846E-01 -.287E+04 0.571E-02 -.184E-01 -.120E+01 -.309E-04 0.254E-03 -.177E-02 0.107E+00 0.667E-01 0.287E+04 -.109E+00 -.194E-01 -.287E+04 -.113E-02 -.200E-01 -.123E+01 -.521E-04 -.737E-05 -.175E-02 0.407E+00 0.132E+00 0.287E+04 -.396E+00 -.105E+00 -.287E+04 -.172E-01 -.763E-02 -.120E+01 0.692E-04 -.152E-03 -.173E-02 0.163E+00 0.360E+00 0.287E+04 -.163E+00 -.354E+00 -.287E+04 -.110E-03 -.760E-03 -.124E+01 0.170E-03 -.288E-04 -.182E-02 0.445E+00 -.293E+00 0.287E+04 -.463E+00 0.307E+00 -.287E+04 0.196E-01 0.237E-02 -.121E+01 -.184E-03 -.142E-03 -.174E-02 -.118E+00 0.493E+00 0.287E+04 0.157E+00 -.511E+00 -.287E+04 -.181E-01 0.880E-02 -.122E+01 0.656E-04 0.122E-04 -.180E-02 0.204E+00 0.118E+00 0.287E+04 -.203E+00 -.134E+00 -.287E+04 0.115E-01 0.146E-01 -.119E+01 -.130E-03 -.363E-04 -.179E-02 0.534E+00 0.462E+00 0.287E+04 -.509E+00 -.457E+00 -.287E+04 -.146E-01 -.126E-01 -.120E+01 -.221E-04 0.208E-03 -.183E-02 0.810E+00 0.174E+00 0.287E+04 -.809E+00 -.169E+00 -.287E+04 -.295E-02 -.239E-02 -.113E+01 -.786E-04 0.525E-04 -.176E-02 0.647E+00 0.246E+00 0.105E+04 -.652E+00 -.263E+00 -.105E+04 -.394E-02 -.125E-01 -.202E+00 0.197E-03 -.158E-03 -.532E-02 -.203E+01 -.763E+00 0.105E+04 0.205E+01 0.769E+00 -.105E+04 -.553E-02 0.498E-02 -.188E+00 0.139E-03 -.109E-03 -.535E-02 -.182E+01 -.131E+01 0.105E+04 0.181E+01 0.132E+01 -.105E+04 0.780E-02 -.179E-01 -.135E+00 0.290E-04 -.131E-03 -.527E-02 0.179E+01 0.862E+00 0.105E+04 -.178E+01 -.873E+00 -.105E+04 0.517E-01 -.406E-01 -.397E-01 0.337E-04 -.999E-05 -.543E-02 0.649E+00 0.188E+01 0.105E+04 -.679E+00 -.186E+01 -.105E+04 0.915E-02 -.256E-01 -.198E+00 0.752E-04 0.632E-04 -.533E-02 0.331E+01 0.116E+01 0.105E+04 -.332E+01 -.114E+01 -.105E+04 -.198E-01 0.315E-01 -.629E-01 -.814E-04 0.235E-03 -.542E-02 -.231E+00 -.484E+00 0.105E+04 0.247E+00 0.517E+00 -.105E+04 0.698E-02 -.329E-01 -.199E+00 -.125E-03 0.135E-03 -.531E-02 -.223E+01 -.670E+00 0.105E+04 0.230E+01 0.715E+00 -.105E+04 0.303E-01 0.127E-02 -.169E+00 0.232E-05 0.131E-03 -.541E-02 -.263E+01 -.122E+01 0.106E+04 0.262E+01 0.125E+01 -.106E+04 0.198E-01 -.870E-02 -.211E+00 -.240E-04 -.799E-04 -.531E-02 -.896E+00 -.298E+01 0.105E+04 0.902E+00 0.297E+01 -.105E+04 0.128E-01 0.132E-01 -.223E+00 -.166E-03 -.638E-04 -.525E-02 0.279E+01 -.158E+00 0.106E+04 -.282E+01 0.148E+00 -.106E+04 -.411E-01 -.294E-01 -.766E-01 -.149E-03 -.400E-05 -.537E-02 0.193E+01 0.469E+00 0.105E+04 -.194E+01 -.515E+00 -.105E+04 0.403E-02 -.407E-01 -.189E+00 -.591E-04 -.966E-04 -.532E-02 -.298E+01 0.220E+01 0.105E+04 0.297E+01 -.219E+01 -.105E+04 0.310E-01 -.480E-01 -.228E+00 0.833E-04 0.267E-04 -.543E-02 -.504E+00 0.130E+01 0.105E+04 0.499E+00 -.128E+01 -.105E+04 0.255E-01 -.575E-02 -.201E+00 0.108E-03 -.641E-04 -.539E-02 0.163E+01 0.214E+01 0.106E+04 -.169E+01 -.211E+01 -.105E+04 -.135E-01 -.403E-02 -.195E+00 -.351E-05 0.104E-03 -.539E-02 -.748E-01 -.139E+01 0.105E+04 0.866E-01 0.141E+01 -.105E+04 -.161E-01 0.319E-02 -.211E+00 -.575E-04 0.214E-04 -.537E-02 0.242E+01 0.117E+02 -.759E+03 -.264E+01 -.116E+02 0.759E+03 0.223E+00 -.119E+00 0.968E-01 -.775E-04 0.124E-03 -.516E-02 0.111E+02 -.110E+02 -.772E+03 -.111E+02 0.108E+02 0.772E+03 0.168E-02 0.181E+00 0.171E+00 -.532E-05 0.108E-04 -.517E-02 0.146E+02 0.744E+01 -.786E+03 -.144E+02 -.728E+01 0.786E+03 -.269E+00 -.163E+00 0.375E-01 0.229E-04 0.110E-03 -.519E-02 0.539E+01 -.443E+01 -.779E+03 -.536E+01 0.443E+01 0.779E+03 -.246E-01 -.247E-02 0.426E+00 0.847E-04 -.195E-04 -.523E-02 -.184E+01 0.133E+02 -.776E+03 0.188E+01 -.133E+02 0.775E+03 -.464E-01 -.290E-01 0.519E+00 0.498E-05 -.255E-04 -.515E-02 -.617E+00 -.644E-01 -.788E+03 0.632E+00 0.630E-01 0.788E+03 -.837E-02 0.874E-02 0.450E+00 0.989E-04 -.884E-04 -.507E-02 0.409E+01 0.104E+02 -.777E+03 -.408E+01 -.104E+02 0.777E+03 -.288E-02 -.202E-02 0.425E+00 -.394E-04 0.922E-04 -.510E-02 0.469E+01 -.433E+01 -.781E+03 -.464E+01 0.432E+01 0.781E+03 -.447E-01 0.102E-01 0.518E+00 0.433E-04 -.132E-03 -.520E-02 -.106E+02 -.694E+01 -.779E+03 0.106E+02 0.694E+01 0.779E+03 0.106E-01 -.551E-02 0.436E+00 0.330E-04 -.453E-04 -.515E-02 -.123E+02 0.821E+01 -.757E+03 0.123E+02 -.827E+01 0.756E+03 0.623E-02 0.618E-01 0.526E+00 -.170E-04 0.892E-04 -.525E-02 -.585E+01 -.116E+02 -.751E+03 0.583E+01 0.116E+02 0.751E+03 0.174E-01 -.843E-02 0.396E+00 -.111E-03 0.160E-04 -.516E-02 -.375E+01 0.358E+01 -.778E+03 0.378E+01 -.361E+01 0.778E+03 -.351E-01 0.297E-01 0.521E+00 0.749E-04 0.939E-04 -.530E-02 -.518E+01 -.806E+01 -.784E+03 0.518E+01 0.805E+01 0.784E+03 -.999E-02 0.240E-01 0.441E+00 -.986E-04 -.451E-04 -.507E-02 0.164E+01 0.107E+01 -.783E+03 -.168E+01 -.103E+01 0.783E+03 0.340E-01 -.345E-01 0.511E+00 0.129E-04 0.811E-05 -.521E-02 0.106E+01 -.126E+02 -.774E+03 -.113E+01 0.126E+02 0.773E+03 0.619E-01 -.120E-01 0.536E+00 -.431E-04 -.120E-03 -.517E-02 -.398E+01 0.393E+01 -.792E+03 0.397E+01 -.394E+01 0.791E+03 0.141E-01 0.109E-01 0.366E+00 0.217E-04 -.742E-04 -.525E-02 -.377E+02 0.203E+02 -.243E+04 0.382E+02 -.203E+02 0.243E+04 -.503E+00 0.669E-01 0.731E+00 -.155E-03 0.880E-04 -.157E-02 0.449E+01 0.771E+02 -.256E+04 -.429E+01 -.775E+02 0.256E+04 -.207E+00 0.363E+00 0.973E+00 -.766E-04 0.669E-04 -.147E-02 0.580E+02 0.191E+02 -.244E+04 -.581E+02 -.192E+02 0.244E+04 0.117E+00 0.107E+00 0.195E+01 0.192E-04 0.658E-04 -.135E-02 -.311E+02 0.519E+02 -.260E+04 0.312E+02 -.519E+02 0.260E+04 -.161E-02 0.227E-01 0.696E+00 -.649E-04 -.299E-04 -.142E-02 0.104E+02 -.806E+02 -.253E+04 -.102E+02 0.811E+02 0.253E+04 -.191E+00 -.418E+00 0.805E+00 -.539E-04 -.445E-04 -.152E-02 0.485E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.171E-01 0.158E-01 0.923E+00 0.209E-04 -.161E-03 -.148E-02 0.420E+02 -.469E+02 -.259E+04 -.421E+02 0.471E+02 0.259E+04 0.145E+00 -.254E+00 0.729E+00 0.808E-04 -.552E-04 -.156E-02 0.151E+01 0.116E+02 -.263E+04 -.151E+01 -.117E+02 0.263E+04 -.807E-02 0.231E-01 0.939E+00 0.200E-05 -.630E-04 -.149E-02 0.318E+02 0.402E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.208E+00 0.383E+00 0.120E+01 0.570E-04 0.491E-04 -.147E-02 0.352E+02 0.670E+01 -.260E+04 -.356E+02 -.669E+01 0.259E+04 0.397E+00 -.195E-01 0.106E+01 0.102E-03 0.635E-04 -.151E-02 -.613E+01 0.164E+02 -.263E+04 0.612E+01 -.164E+02 0.263E+04 0.139E-02 -.642E-02 0.972E+00 0.852E-04 -.135E-04 -.146E-02 -.517E+02 0.989E+01 -.258E+04 0.518E+02 -.988E+01 0.258E+04 -.638E-01 -.621E-02 0.826E+00 0.356E-04 0.105E-03 -.144E-02 -.551E+01 0.251E+01 -.263E+04 0.551E+01 -.258E+01 0.263E+04 -.312E-02 0.690E-01 0.981E+00 -.283E-04 -.168E-04 -.142E-02 -.431E+02 -.548E+02 -.257E+04 0.431E+02 0.548E+02 0.257E+04 -.890E-02 0.185E-01 0.574E+00 -.457E-04 0.430E-04 -.143E-02 -.787E+00 -.311E+02 -.262E+04 0.814E+00 0.311E+02 0.262E+04 -.249E-01 0.283E-01 0.947E+00 0.480E-05 -.862E-04 -.145E-02 -.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.124E-02 0.975E+00 0.201E-04 -.886E-05 -.146E-02 -.437E+02 0.918E+02 -.267E+03 0.475E+02 -.993E+02 0.265E+03 -.360E+01 0.717E+01 0.191E+01 0.787E-05 -.646E-06 0.171E-03 -.443E+02 -.644E+02 -.243E+03 0.481E+02 0.704E+02 0.238E+03 -.350E+01 -.554E+01 0.478E+01 0.815E-05 0.175E-04 0.169E-03 -.356E+02 0.848E+00 -.314E+03 0.420E+02 -.462E+00 0.316E+03 -.678E+01 -.390E+00 -.193E+01 0.139E-04 0.660E-05 0.165E-03 0.560E+02 -.768E+02 -.326E+03 -.599E+02 0.839E+02 0.328E+03 0.384E+01 -.712E+01 -.169E+01 -.196E-06 0.188E-04 0.160E-03 0.984E+01 0.331E+02 -.166E+04 -.382E+02 -.265E+02 0.169E+04 0.277E+02 -.661E+01 -.273E+02 0.522E-04 0.598E-04 0.108E-02 0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.567E+01 0.510E-04 0.122E-04 0.999E-03 -.331E+03 0.409E+02 -.145E+04 0.382E+03 -.461E+02 0.145E+04 -.495E+02 0.589E+01 0.524E+01 0.265E-04 0.547E-04 0.898E-03 0.141E+03 -.237E+03 -.144E+04 -.165E+03 0.277E+03 0.146E+04 0.237E+02 -.382E+02 -.234E+02 0.211E-04 0.420E-04 0.878E-03 0.947E+02 0.145E+03 -.145E+04 -.101E+03 -.156E+03 0.146E+04 0.555E+01 0.797E+01 -.234E+01 0.117E-04 0.648E-04 0.912E-03 ----------------------------------------------------------------------------------------------- -.138E+02 -.523E+00 0.395E+02 0.213E-12 0.853E-13 0.332E-10 0.138E+02 0.523E+00 -.393E+02 0.201E-03 0.272E-03 -.215E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08705 6.40111 29.05171 -0.007532 0.007240 -0.228570 9.70119 8.80149 29.05171 -0.001795 -0.003350 -0.230695 8.31533 6.40110 29.05173 0.004713 0.006976 -0.226013 6.92947 8.80148 29.05167 -0.002041 0.003942 -0.261758 12.47286 4.00070 29.05163 -0.013575 -0.004290 -0.224649 11.08695 1.60027 29.05161 -0.027374 -0.009221 -0.264962 9.70118 4.00073 29.05165 -0.002897 -0.001438 -0.260123 2.77184 1.60030 29.05164 -0.011612 -0.002386 -0.226627 15.24464 8.80157 29.05165 -0.002954 0.027401 -0.256364 13.85877 6.40118 29.05165 -0.005666 0.019475 -0.225660 12.47292 8.80149 29.05164 -0.000130 0.005051 -0.258284 5.54362 6.40116 29.05169 0.001615 0.016251 -0.223048 8.31540 1.60029 29.05163 0.020885 -0.009179 -0.262468 6.92952 4.00071 29.05169 0.012793 -0.001342 -0.224142 5.54366 1.60030 29.05165 0.010881 -0.008071 -0.224971 4.15775 4.00073 29.05159 -0.002577 0.002465 -0.246673 12.47281 7.20112 2.26386 -0.008479 -0.029348 0.210693 11.08703 4.80088 2.26385 0.016045 0.011050 0.203356 9.70113 7.20117 2.26399 0.002606 -0.010782 0.262067 2.77200 4.80065 2.26421 0.055628 -0.051771 0.346699 5.54348 0.00002 2.26384 -0.020923 -0.008287 0.204957 4.15761 2.40064 2.26415 -0.024248 0.056245 0.325033 2.77188 0.00003 2.26382 0.022583 -0.000446 0.192037 1.38621 2.40056 2.26401 0.097641 0.046805 0.276204 8.31530 4.80090 2.26384 0.008662 0.018227 0.191266 6.92948 7.20118 2.26384 0.018617 -0.004068 0.197164 5.54332 4.80069 2.26414 -0.063780 -0.039033 0.298746 4.15768 7.20094 2.26396 -0.002475 -0.087161 0.235737 9.70118 2.40029 2.26383 0.023964 -0.035735 0.198787 8.31536 0.00010 2.26385 0.020502 0.014134 0.200297 6.92921 2.40050 2.26394 -0.071394 0.024767 0.229539 11.08693 0.00010 2.26383 -0.004356 0.017935 0.186210 5.53382 3.19806 4.53524 -0.002439 0.006082 0.001253 4.15984 5.58852 4.54104 0.001460 -0.005866 0.010391 2.78488 3.20188 4.54943 0.003706 0.003400 0.004601 12.47340 5.59685 4.52285 0.005162 -0.005339 0.023160 6.93557 0.79630 4.51624 -0.001168 0.006502 0.027779 11.09133 7.99601 4.52059 0.006347 0.007009 0.017379 4.15903 0.79087 4.52032 0.001217 0.011925 0.026149 13.86394 7.99713 4.51535 0.001876 -0.000134 0.028471 9.70270 5.59331 4.52406 0.001769 -0.009158 0.015687 8.32197 3.18918 4.51006 -0.004518 -0.001917 0.027406 6.93408 5.60027 4.51671 -0.007447 -0.009791 0.023851 11.09199 3.19311 4.51599 -0.000620 -0.002932 0.029938 8.31593 7.99582 4.52199 -0.007813 0.006785 0.018239 1.38589 0.79727 4.51553 -0.001489 0.005663 0.024324 5.54210 8.00001 4.51308 -0.003818 -0.000843 0.030669 9.70369 0.79448 4.52686 0.002055 0.006045 0.019105 6.95759 3.98591 6.78118 -0.010028 0.017026 0.053496 5.55675 1.56490 6.81328 -0.008976 0.018676 0.002779 4.15956 3.98154 6.88578 0.009381 -0.005008 -0.153900 8.32302 1.58476 6.83378 0.001760 0.005119 -0.010907 5.55926 6.40904 6.81134 -0.004848 -0.028559 0.012662 15.24838 8.79101 6.82709 0.003802 0.008833 -0.022185 13.85116 6.40505 6.81997 0.007771 -0.014381 -0.009485 12.47885 8.78771 6.82430 -0.003978 -0.000960 -0.023510 2.76609 1.56606 6.81597 0.010270 0.018011 -0.001763 12.45442 3.99080 6.82013 0.019279 -0.002037 -0.010335 11.08938 1.58742 6.82661 -0.008296 -0.005010 -0.016130 9.70867 3.98793 6.82892 -0.009701 0.003605 -0.017373 9.70536 8.78235 6.82546 -0.004657 0.001091 -0.021229 8.32352 6.39106 6.83730 -0.008460 -0.010320 0.004287 6.93291 8.78820 6.82363 0.001836 -0.002301 -0.023982 11.08701 6.39080 6.82800 -0.001598 -0.000735 -0.021470 7.21892 3.38771 9.60936 0.175366 -0.262703 -0.016210 7.21461 4.88813 9.25531 0.252992 0.399442 -0.571050 5.18515 4.14035 9.39208 -0.407237 -0.001787 -0.145504 3.78677 4.90693 9.32055 -0.015978 -0.001815 0.041160 6.78109 4.23259 9.84260 -0.686070 -0.057419 -2.144817 4.21655 4.05198 9.11622 0.091960 0.001392 0.138952 8.46914 4.46119 11.73210 1.304698 0.672218 0.067266 6.44060 5.69716 12.50998 -0.271259 2.020740 0.183276 7.04686 4.56823 11.89049 -0.475641 -2.762610 2.463782 ----------------------------------------------------------------------------------- total drift: 0.000134 0.000353 -0.003255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7491480168 eV energy without entropy= -454.7517699851 energy(sigma->0) = -454.75002201 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.377 0.218 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.218 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.206 7.800 10 0.376 0.218 7.204 7.798 11 0.376 0.218 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.800 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.378 0.217 7.204 7.799 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.841 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.278 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.272 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.618 0.353 2.120 66 1.151 0.638 0.353 2.141 67 1.129 0.700 0.328 2.157 68 1.166 0.622 0.349 2.137 69 0.149 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.155 0.627 0.000 0.782 73 0.524 0.699 0.127 1.349 -------------------------------------------------- tot 29.45 21.55 462.38 513.38 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5698.813 User time (sec): 4483.940 System time (sec): 1214.873 Elapsed time (sec): 5702.667 Maximum memory used (kb): 222296. Average memory used (kb): N/A Minor page faults: 192450 Major page faults: 0 Voluntary context switches: 3454