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 15:57:36 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 5 2.77 11 2.77 7 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 1 2.77 8 2.77 3 2.77 4 2.77 15 2.77 11 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 1 2.77 14 2.77 2 2.77 7 2.77 12 2.77 4 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- 13 2.77 9 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 11 2.77 4 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 9 2.77 1 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 8 2.77 15 2.77 5 2.77 10 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 31 2.77 23 2.77 21 2.77 39 2.77 16 2.77 8 2.77 15 2.77 33 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 14 2.77 3 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 12 2.77 3 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 25 2.77 24 2.77 31 2.77 13 2.77 6 2.77 7 2.77 48 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.77 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 53 2.79 28 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 41 2.77 17 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 42 2.77 31 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 39 2.77 21 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 2.77 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 48 2.76 25 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 45 2.77 27 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 44 2.77 30 2.77 29 2.78 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 42 2.77 62 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 0.531 0.465 0.404- 72 0.285 0.593 0.430- 73 0.397 0.477 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 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666672260 0.666672970 0.999983840 0.416672860 0.916672290 0.999983830 0.416673250 0.666672650 0.999984280 0.166673230 0.916672250 0.999982640 0.916670400 0.416671100 0.999982480 0.916668970 0.166668630 0.999981540 0.666672310 0.416672670 0.999982420 0.166671940 0.166670150 0.999982670 0.916670080 0.916678330 0.999982410 0.916670080 0.666677340 0.999982870 0.666672790 0.916672840 0.999982250 0.166671970 0.666675920 0.999983680 0.666678840 0.166669600 0.999981990 0.416676620 0.416671670 0.999983510 0.416677380 0.166669970 0.999982910 0.166673340 0.416672750 0.999981430 0.750003320 0.749996630 0.077913600 0.750003030 0.500006270 0.077913220 0.500004250 0.750000090 0.077916640 0.000019600 0.499990810 0.077921990 0.500000050 0.000000660 0.077913130 0.249991600 0.250016180 0.077920510 0.250007260 0.000001510 0.077912570 0.000014330 0.250011410 0.077917330 0.500001760 0.500007830 0.077912840 0.250007900 0.750000830 0.077912940 0.249994310 0.499993510 0.077919850 0.000011480 0.749984330 0.077915690 0.750010910 0.249992830 0.077912840 0.750005930 0.000006070 0.077913190 0.499988350 0.250007380 0.077915190 0.999997870 0.000006070 0.077912670 0.332590750 0.333074010 0.156110720 0.084175640 0.582046540 0.156309950 0.084444200 0.333472980 0.156600980 0.833596380 0.582910290 0.155683640 0.584092990 0.082932530 0.155455040 0.584003610 0.832782670 0.155605060 0.333942210 0.082365320 0.155596520 0.834024310 0.832900600 0.155423840 0.583874370 0.582540960 0.155724180 0.584533180 0.332151220 0.155241390 0.333792600 0.583268260 0.155470880 0.834173950 0.332560940 0.155446830 0.333682260 0.832762590 0.155653000 0.083482140 0.083032930 0.155430760 0.083273330 0.833200440 0.155345180 0.833863110 0.082742670 0.155820070 0.419980890 0.415127130 0.233403860 0.419702410 0.162983040 0.234518500 0.167829700 0.414678330 0.237021120 0.668175300 0.165051330 0.235224190 0.167667860 0.667504040 0.234449510 0.917554270 0.915582070 0.234993840 0.915777420 0.667087210 0.234748540 0.667924450 0.915239800 0.234898220 0.167934600 0.163103390 0.234612430 0.915518060 0.415640740 0.234755310 0.917553770 0.165329700 0.234977680 0.668012810 0.415341370 0.235057220 0.418044040 0.914680830 0.234938080 0.417934010 0.665628880 0.235344510 0.167674450 0.915290470 0.234874810 0.667204390 0.665600990 0.235025460 0.474708280 0.352911990 0.330731630 0.396231740 0.509091350 0.318583970 0.252151370 0.431248370 0.323280170 0.086025670 0.511128220 0.320815010 0.391321060 0.440793170 0.338888530 0.169226070 0.422058440 0.313778410 0.531407130 0.464511540 0.403843130 0.284845190 0.592603600 0.430472270 0.397385960 0.476574920 0.409257990 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667226 0.66667297 0.99998384 0.41667286 0.91667229 0.99998383 0.41667325 0.66667265 0.99998428 0.16667323 0.91667225 0.99998264 0.91667040 0.41667110 0.99998248 0.91666897 0.16666863 0.99998154 0.66667231 0.41667267 0.99998242 0.16667194 0.16667015 0.99998267 0.91667008 0.91667833 0.99998241 0.91667008 0.66667734 0.99998287 0.66667279 0.91667284 0.99998225 0.16667197 0.66667592 0.99998368 0.66667884 0.16666960 0.99998199 0.41667662 0.41667167 0.99998351 0.41667738 0.16666997 0.99998291 0.16667334 0.41667275 0.99998143 0.75000332 0.74999663 0.07791360 0.75000303 0.50000627 0.07791322 0.50000425 0.75000009 0.07791664 0.00001960 0.49999081 0.07792199 0.50000005 0.00000066 0.07791313 0.24999160 0.25001618 0.07792051 0.25000726 0.00000151 0.07791257 0.00001433 0.25001141 0.07791733 0.50000176 0.50000783 0.07791284 0.25000790 0.75000083 0.07791294 0.24999431 0.49999351 0.07791985 0.00001148 0.74998433 0.07791569 0.75001091 0.24999283 0.07791284 0.75000593 0.00000607 0.07791319 0.49998835 0.25000738 0.07791519 0.99999787 0.00000607 0.07791267 0.33259075 0.33307401 0.15611072 0.08417564 0.58204654 0.15630995 0.08444420 0.33347298 0.15660098 0.83359638 0.58291029 0.15568364 0.58409299 0.08293253 0.15545504 0.58400361 0.83278267 0.15560506 0.33394221 0.08236532 0.15559652 0.83402431 0.83290060 0.15542384 0.58387437 0.58254096 0.15572418 0.58453318 0.33215122 0.15524139 0.33379260 0.58326826 0.15547088 0.83417395 0.33256094 0.15544683 0.33368226 0.83276259 0.15565300 0.08348214 0.08303293 0.15543076 0.08327333 0.83320044 0.15534518 0.83386311 0.08274267 0.15582007 0.41998089 0.41512713 0.23340386 0.41970241 0.16298304 0.23451850 0.16782970 0.41467833 0.23702112 0.66817530 0.16505133 0.23522419 0.16766786 0.66750404 0.23444951 0.91755427 0.91558207 0.23499384 0.91577742 0.66708721 0.23474854 0.66792445 0.91523980 0.23489822 0.16793460 0.16310339 0.23461243 0.91551806 0.41564074 0.23475531 0.91755377 0.16532970 0.23497768 0.66801281 0.41534137 0.23505722 0.41804404 0.91468083 0.23493808 0.41793401 0.66562888 0.23534451 0.16767445 0.91529047 0.23487481 0.66720439 0.66560099 0.23502546 0.47470828 0.35291199 0.33073163 0.39623174 0.50909135 0.31858397 0.25215137 0.43124837 0.32328017 0.08602567 0.51112822 0.32081501 0.39132106 0.44079317 0.33888853 0.16922607 0.42205844 0.31377841 0.53140713 0.46451154 0.40384313 0.28484519 0.59260360 0.43047227 0.39738596 0.47657492 0.40925799 position of ions in cartesian coordinates (Angst): 11.08699695 6.40108522 29.05194051 9.70113734 8.80146296 29.05194022 8.31528116 6.40108215 29.05195330 6.92941622 8.80146257 29.05190565 12.47282847 4.00068300 29.05190100 11.08693642 1.60027503 29.05187369 9.70113335 4.00069808 29.05189926 2.77180277 1.60028962 29.05190652 15.24459000 8.80152095 29.05189897 13.85872201 6.40112718 29.05191233 12.47286461 8.80146824 29.05189432 5.54356009 6.40111355 29.05193586 8.31532623 1.60028434 29.05188677 6.92945059 4.00068848 29.05193093 5.54358709 1.60028789 29.05191349 4.15769521 4.00069885 29.05187050 12.47278063 7.20112043 2.26357785 11.08696835 4.80082873 2.26356681 9.70108512 7.20115365 2.26366617 2.77189136 4.80068029 2.26382160 5.54345421 0.00000634 2.26356420 4.15758406 2.40053962 2.26377860 2.77181386 0.00001450 2.26354793 1.38608463 2.40049382 2.26368622 8.31523792 4.80084371 2.26355577 6.92940469 7.20116076 2.26355868 5.54335094 4.80070621 2.26375943 4.15762791 7.20100233 2.26363857 9.70111871 2.40031542 2.26355577 8.31527439 0.00005828 2.26356594 6.92922425 2.40045512 2.26362405 11.08691003 0.00005828 2.26355083 5.53377951 3.19802245 4.53539264 4.15979280 5.58854142 4.54118075 2.78481519 3.20185317 4.54963588 12.47333375 5.59683475 4.52298494 6.93551290 0.79627976 4.51634356 11.09127872 7.99599366 4.52070200 4.15897192 0.79083367 4.52045389 13.86388695 7.99712597 4.51543712 9.70264344 5.59328861 4.52416272 8.32192459 3.18916225 4.51013651 6.93404361 5.60027181 4.51680375 11.09193811 3.19309619 4.51610504 8.31587963 7.99580086 4.52209477 1.38584703 0.79724375 4.51563817 5.54204806 8.00000489 4.51315186 9.70363677 0.79445681 4.52694856 6.95752262 3.98585852 6.78094464 5.55668698 1.56488770 6.81332761 4.15945969 3.98154935 6.88603476 8.32294653 1.58474646 6.83382961 5.55919207 6.40906477 6.81132329 15.24831586 8.79099517 6.82713739 13.85109727 6.40506256 6.82001083 12.47879765 8.78770885 6.82435940 2.76602960 1.56604324 6.81605651 12.45434084 3.99078996 6.82020752 11.08932382 1.58741924 6.82666790 9.70861534 3.98791555 6.82897873 9.70529991 8.78234188 6.82551742 8.32347299 6.39106035 6.83732520 6.93285682 8.78819536 6.82367928 11.08695416 6.39079257 6.82805602 7.21939320 3.38849755 9.60855091 7.21510412 4.88805946 9.25563212 5.18618080 4.14064720 9.39206804 3.78717173 4.90761654 9.32044920 6.78205236 4.23229195 9.84552852 4.21585237 4.05240975 9.11601902 8.46665421 4.46002476 11.73261619 6.44311856 5.68990542 12.50625688 7.04764764 4.57585175 11.88993092 -------------------------------------------------------------------------------------------------------- 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 4763 (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) : 0.4226274E+04 (-0.2538963E+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] -14409.178548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793118 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400541.28751939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73051739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00094451 eigenvalues EBANDS = 2456.57868265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.27358571 eV energy without entropy = 4226.27264120 energy(sigma->0) = 4226.27327088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330261E+04 (-0.3931546E+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] -14409.178548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793118 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400541.28751939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73051739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00063317 eigenvalues EBANDS = -1873.68101420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.98768881 eV energy without entropy = -103.98705564 energy(sigma->0) = -103.98747776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.3218705E+03 (-0.3013561E+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] -14409.178548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793118 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400541.28751939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73051739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01416103 eigenvalues EBANDS = -2195.56634831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.85822873 eV energy without entropy = -425.87238975 energy(sigma->0) = -425.86294907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8466209E+01 (-0.8363431E+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] -14409.178548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793118 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400541.28751939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73051739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01844890 eigenvalues EBANDS = -2204.03684513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.32443768 eV energy without entropy = -434.34288658 energy(sigma->0) = -434.33058731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2826387E+00 (-0.2818937E+00) number of electron 674.0000014 magnetization 69.7983555 augmentation part 188.7451952 magnetization 54.5603541 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.178548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10279E+02 rms(broyden)= 0.10278E+02 rms(prec ) = 0.10343E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793118 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400541.28751939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73051739 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01851335 eigenvalues EBANDS = -2204.31954826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.60707635 eV energy without entropy = -434.62558970 energy(sigma->0) = -434.61324747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.5576059E+02 (-0.1095100E+02) number of electron 674.0000015 magnetization 66.3903027 augmentation part 198.5345654 magnetization 48.5608359 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.266725 electrons x Angstroem Tr[quadrupol] -14399.303196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002081 eV added-field ion interaction 4.832998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69512E+01 rms(broyden)= 0.69510E+01 rms(prec ) = 0.72017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48309673 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399810.71846324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.28456141 PAW double counting = 52338.77198804 -50630.35254118 entropy T*S EENTRO = 0.00577671 eigenvalues EBANDS = -2802.07200602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.84648189 eV energy without entropy = -378.85225860 energy(sigma->0) = -378.84840746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.2359527E+03 (-0.2574146E+02) number of electron 674.0000014 magnetization 64.3428161 augmentation part 189.1182715 magnetization 46.7089925 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.071370 electrons x Angstroem Tr[quadrupol] -14415.534073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.484936 eV added-field ion interaction -85.919730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11502E+02 rms(broyden)= 0.11502E+02 rms(prec ) = 0.14386E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7985 1.3281 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.24751418 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400562.81256561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.10414473 PAW double counting = 57782.14908676 -56119.94119723 entropy T*S EENTRO = -0.01107635 eigenvalues EBANDS = -2135.28620594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -614.79919380 eV energy without entropy = -614.78811745 energy(sigma->0) = -614.79550168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.9268315E+02 (-0.1157962E+02) number of electron 674.0000016 magnetization 62.4959614 augmentation part 198.2747232 magnetization 48.4407348 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.695266 electrons x Angstroem Tr[quadrupol] -14416.487998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.399480 eV added-field ion interaction 133.109048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91117E+01 rms(broyden)= 0.91109E+01 rms(prec ) = 0.11068E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 1.6124 0.4190 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1486.36174829 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400159.77570871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.96581536 PAW double counting = 60383.54964536 -58750.60833339 entropy T*S EENTRO = 0.01304413 eigenvalues EBANDS = -2637.37336080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.11604409 eV energy without entropy = -522.12908822 energy(sigma->0) = -522.12039213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.1314756E+03 (-0.5320743E+01) number of electron 674.0000015 magnetization 60.1175413 augmentation part 201.7870923 magnetization 46.5924861 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.375838 electrons x Angstroem Tr[quadrupol] -14401.102712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004132 eV added-field ion interaction -12.416896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41510E+01 rms(broyden)= 0.41498E+01 rms(prec ) = 0.53602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 1.8880 0.6350 0.4230 0.1388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.23115173 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399809.52765419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90632911 PAW double counting = 62114.94257266 -60500.07874235 entropy T*S EENTRO = -0.02509523 eigenvalues EBANDS = -2695.84010228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.64043487 eV energy without entropy = -390.61533965 energy(sigma->0) = -390.63206980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.3710257E+01 (-0.2941404E+01) number of electron 674.0000016 magnetization 58.8162072 augmentation part 200.5490212 magnetization 41.9797396 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.586366 electrons x Angstroem Tr[quadrupol] -14415.578901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010059 eV added-field ion interaction 22.871272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43170E+01 rms(broyden)= 0.43167E+01 rms(prec ) = 0.54521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 2.0422 0.7483 0.3702 0.3702 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.51339406 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400181.69982974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.72775179 PAW double counting = 62466.78356811 -60845.69699451 entropy T*S EENTRO = -0.00754326 eigenvalues EBANDS = -2367.72214428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.35069215 eV energy without entropy = -394.34314889 energy(sigma->0) = -394.34817773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9892 total energy-change (2. order) : 0.1834953E+02 (-0.9954534E+00) number of electron 674.0000015 magnetization 57.3367180 augmentation part 200.8818427 magnetization 40.3194200 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.458966 electrons x Angstroem Tr[quadrupol] -14410.498608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006163 eV added-field ion interaction -9.685747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15865E+01 rms(broyden)= 0.15863E+01 rms(prec ) = 0.17526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.0226 0.7216 0.7216 0.1333 0.2966 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96027041 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400103.02535471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77137544 PAW double counting = 62880.28213660 -61262.68883795 entropy T*S EENTRO = 0.00049787 eigenvalues EBANDS = -2392.05235583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.00116249 eV energy without entropy = -376.00166036 energy(sigma->0) = -376.00132845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.2513358E+01 (-0.2232105E+00) number of electron 674.0000015 magnetization 56.2675072 augmentation part 200.8448160 magnetization 39.4211182 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.216042 electrons x Angstroem Tr[quadrupol] -14410.760420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001365 eV added-field ion interaction 8.426759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15757E+01 rms(broyden)= 0.15756E+01 rms(prec ) = 0.18889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 2.0308 0.7520 0.7520 0.5091 0.2945 0.2945 0.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.07757421 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400104.74329818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51586340 PAW double counting = 62916.55710494 -61297.74881578 entropy T*S EENTRO = 0.00050727 eigenvalues EBANDS = -2410.92456178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.51452026 eV energy without entropy = -378.51502753 energy(sigma->0) = -378.51468935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.4641213E+00 (-0.1350629E+00) number of electron 674.0000015 magnetization 54.5467355 augmentation part 200.8501784 magnetization 38.5215021 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.204862 electrons x Angstroem Tr[quadrupol] -14408.516937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001228 eV added-field ion interaction 5.545755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12385E+01 rms(broyden)= 0.12385E+01 rms(prec ) = 0.13171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 2.0620 0.8464 0.8464 0.6829 0.3213 0.3213 0.1328 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.19670718 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400061.54207698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.10245514 PAW double counting = 62941.41221420 -61322.54219261 entropy T*S EENTRO = -0.00838324 eigenvalues EBANDS = -2451.34847096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.97864161 eV energy without entropy = -378.97025837 energy(sigma->0) = -378.97584719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.2717331E+01 (-0.8414061E-01) number of electron 674.0000015 magnetization 51.6446722 augmentation part 200.8472778 magnetization 35.7104929 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.271997 electrons x Angstroem Tr[quadrupol] -14407.072139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002164 eV added-field ion interaction 7.363144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10142E+01 rms(broyden)= 0.10141E+01 rms(prec ) = 0.10621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 2.1532 0.9718 0.9718 0.9037 0.4022 0.4022 0.1328 0.2399 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01316031 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400035.29546769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.94418002 PAW double counting = 62998.99825547 -61380.25448281 entropy T*S EENTRO = -0.00146630 eigenvalues EBANDS = -2479.85125716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.69597250 eV energy without entropy = -381.69450619 energy(sigma->0) = -381.69548373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.3965615E+01 (-0.5442072E-01) number of electron 674.0000015 magnetization 49.3073237 augmentation part 200.7602060 magnetization 33.7789841 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.387197 electrons x Angstroem Tr[quadrupol] -14406.549096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004386 eV added-field ion interaction 11.636918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10012E+01 rms(broyden)= 0.10012E+01 rms(prec ) = 0.11337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 2.0956 1.2293 0.8430 0.8430 0.5686 0.5686 0.1328 0.2973 0.2973 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28471213 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400040.22670995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35841241 PAW double counting = 63105.42047333 -61487.04276957 entropy T*S EENTRO = -0.01149453 eigenvalues EBANDS = -2480.19531686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.66158737 eV energy without entropy = -385.65009284 energy(sigma->0) = -385.65775586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.2673233E+01 (-0.7416697E-01) number of electron 674.0000015 magnetization 46.0616269 augmentation part 200.5004034 magnetization 30.8964492 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.418488 electrons x Angstroem Tr[quadrupol] -14406.969033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005124 eV added-field ion interaction 12.577340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93851E+00 rms(broyden)= 0.93849E+00 rms(prec ) = 0.10731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7440 1.9816 1.9816 0.7973 0.7973 0.8645 0.5420 0.1328 0.3120 0.3120 0.2482 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.22439646 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400068.56112951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.03565117 PAW double counting = 63054.72783183 -61435.17635188 entropy T*S EENTRO = -0.00542760 eigenvalues EBANDS = -2455.33089660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.33482046 eV energy without entropy = -388.32939286 energy(sigma->0) = -388.33301126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.4113350E+01 (-0.1435007E+00) number of electron 674.0000015 magnetization 43.1384130 augmentation part 200.1935210 magnetization 28.9824897 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.441086 electrons x Angstroem Tr[quadrupol] -14408.297552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005692 eV added-field ion interaction 23.784809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69756E+00 rms(broyden)= 0.69754E+00 rms(prec ) = 0.75511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 2.1954 2.1954 0.8525 0.8525 0.8959 0.5610 0.1328 0.3716 0.3716 0.2772 0.2493 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.43129761 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400106.07118870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.61157359 PAW double counting = 62900.39448568 -61278.70405835 entropy T*S EENTRO = -0.00899048 eigenvalues EBANDS = -2432.85239576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.44817074 eV energy without entropy = -392.43918025 energy(sigma->0) = -392.44517391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.3666535E+01 (-0.9504912E-01) number of electron 674.0000015 magnetization 39.3520371 augmentation part 200.1023686 magnetization 26.3054402 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.423426 electrons x Angstroem Tr[quadrupol] -14408.896307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005245 eV added-field ion interaction 19.042482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64624E+00 rms(broyden)= 0.64621E+00 rms(prec ) = 0.66704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7706 2.3851 2.3851 0.8944 0.8944 0.8693 0.6338 0.4682 0.1328 0.3485 0.2989 0.2723 0.2118 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.68941756 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400128.59278801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.05255530 PAW double counting = 62805.48147696 -61182.95317171 entropy T*S EENTRO = -0.01751181 eigenvalues EBANDS = -2407.52578981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.11470583 eV energy without entropy = -396.09719402 energy(sigma->0) = -396.10886856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.3607214E+01 (-0.1086755E+00) number of electron 674.0000015 magnetization 36.5101305 augmentation part 200.0974637 magnetization 24.6679398 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.386710 electrons x Angstroem Tr[quadrupol] -14409.865735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004375 eV added-field ion interaction 17.391271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66565E+00 rms(broyden)= 0.66563E+00 rms(prec ) = 0.74651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8014 2.5514 2.5514 1.0025 1.0025 0.7482 0.7482 0.6533 0.5316 0.1328 0.3052 0.2872 0.2872 0.2093 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.03907661 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400150.25170069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.59865804 PAW double counting = 62745.64898503 -61122.96373341 entropy T*S EENTRO = -0.01824236 eigenvalues EBANDS = -2385.52606844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.72191956 eV energy without entropy = -399.70367719 energy(sigma->0) = -399.71583877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) :-0.1854153E+01 (-0.5715599E-01) number of electron 674.0000015 magnetization 30.8544662 augmentation part 200.0729776 magnetization 20.1283030 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.329785 electrons x Angstroem Tr[quadrupol] -14410.172771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003182 eV added-field ion interaction 12.863293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59476E+00 rms(broyden)= 0.59475E+00 rms(prec ) = 0.65224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 4.3052 2.2773 1.2271 1.2271 0.7952 0.7952 0.7765 0.4671 0.1328 0.3907 0.3009 0.3009 0.2467 0.2113 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51229147 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400158.79724465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.28519516 PAW double counting = 62753.85978431 -61131.60348903 entropy T*S EENTRO = -0.01132841 eigenvalues EBANDS = -2372.57238706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.57607253 eV energy without entropy = -401.56474413 energy(sigma->0) = -401.57229640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12612 total energy-change (2. order) :-0.4114666E+01 (-0.1831442E+00) number of electron 674.0000015 magnetization 25.6924331 augmentation part 199.9261136 magnetization 17.3388583 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.236001 electrons x Angstroem Tr[quadrupol] -14411.009033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction 8.501099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55109E+00 rms(broyden)= 0.55107E+00 rms(prec ) = 0.57848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9387 5.1146 2.3391 1.2946 1.2946 0.8117 0.8117 0.7919 0.4594 0.4594 0.1328 0.3087 0.3087 0.2426 0.2426 0.2089 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.15164937 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400177.72640296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.28488678 PAW double counting = 62717.85539575 -61095.79486608 entropy T*S EENTRO = -0.02450323 eigenvalues EBANDS = -2350.18800367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.69073836 eV energy without entropy = -405.66623513 energy(sigma->0) = -405.68257062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12301 total energy-change (2. order) :-0.3425567E+01 (-0.1167036E+00) number of electron 674.0000015 magnetization 23.1508912 augmentation part 199.8522001 magnetization 17.0575597 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.136321 electrons x Angstroem Tr[quadrupol] -14411.557998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000544 eV added-field ion interaction 4.910501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57366E+00 rms(broyden)= 0.57365E+00 rms(prec ) = 0.59576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 5.1755 2.3501 1.3038 1.3038 0.8139 0.8139 0.7884 0.4566 0.4566 0.3073 0.3073 0.1328 0.2319 0.2319 0.2062 0.1927 0.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.56213766 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400182.83304312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58954904 PAW double counting = 62602.73886970 -60980.22424130 entropy T*S EENTRO = -0.02958445 eigenvalues EBANDS = -2342.67109880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.11630560 eV energy without entropy = -409.08672115 energy(sigma->0) = -409.10644411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.1276655E+01 (-0.2842894E-01) number of electron 674.0000015 magnetization 23.9887785 augmentation part 199.8153779 magnetization 19.1676490 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.104277 electrons x Angstroem Tr[quadrupol] -14411.921136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 3.445101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58806E+00 rms(broyden)= 0.58806E+00 rms(prec ) = 0.61750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.2758 2.3060 1.2869 1.2869 0.6508 0.8160 0.8160 0.8137 0.4780 0.4780 0.1328 0.3161 0.3161 0.2584 0.2584 0.2303 0.2112 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09696354 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400186.10042503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.58781037 PAW double counting = 62544.04937905 -60921.30059886 entropy T*S EENTRO = -0.02408112 eigenvalues EBANDS = -2338.45311428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39296066 eV energy without entropy = -410.36887954 energy(sigma->0) = -410.38493362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) : 0.1794449E+00 (-0.3586630E-02) number of electron 674.0000015 magnetization 26.6170101 augmentation part 199.8316646 magnetization 21.3081151 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.116242 electrons x Angstroem Tr[quadrupol] -14411.796601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 3.840383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59062E+00 rms(broyden)= 0.59062E+00 rms(prec ) = 0.62041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 5.4888 2.2582 1.7215 1.2951 1.2951 0.8261 0.8261 0.8391 0.4905 0.4905 0.1328 0.3509 0.3509 0.2908 0.2908 0.2448 0.2106 0.1988 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.49216836 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400185.70373620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71420326 PAW double counting = 62559.61767090 -60936.91736467 entropy T*S EENTRO = -0.02711732 eigenvalues EBANDS = -2339.14044578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21351578 eV energy without entropy = -410.18639846 energy(sigma->0) = -410.20447668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) : 0.9278516E+00 (-0.1927425E-01) number of electron 674.0000015 magnetization 31.1635300 augmentation part 199.8926665 magnetization 24.1292914 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.149799 electrons x Angstroem Tr[quadrupol] -14411.467706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction 4.949058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52505E+00 rms(broyden)= 0.52505E+00 rms(prec ) = 0.55048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 5.8199 3.7641 2.1574 1.3312 1.3312 0.8372 0.8372 0.7932 0.6164 0.5562 0.5562 0.1328 0.3508 0.3035 0.3035 0.2528 0.2528 0.2101 0.1982 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60058223 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400184.04016844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.54633685 PAW double counting = 62595.07971699 -60972.46875726 entropy T*S EENTRO = -0.03061425 eigenvalues EBANDS = -2341.72386599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28566419 eV energy without entropy = -409.25504994 energy(sigma->0) = -409.27545944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12248 total energy-change (2. order) : 0.4219666E+00 (-0.2304722E-01) number of electron 674.0000015 magnetization 35.5481281 augmentation part 199.9066302 magnetization 26.3386962 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.190254 electrons x Angstroem Tr[quadrupol] -14411.095525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction 5.717959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55147E+00 rms(broyden)= 0.55145E+00 rms(prec ) = 0.57380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 5.5641 5.2557 2.1631 1.3518 1.3518 0.8400 0.8400 0.7373 0.7373 0.5512 0.5512 0.3694 0.3057 0.3057 0.1328 0.2539 0.2539 0.1975 0.2073 0.2073 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36907992 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400183.39627082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.14239872 PAW double counting = 62659.70682125 -61037.44854734 entropy T*S EENTRO = -0.01319409 eigenvalues EBANDS = -2342.97509095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86369764 eV energy without entropy = -408.85050355 energy(sigma->0) = -408.85929961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11499 total energy-change (2. order) : 0.6521754E+00 (-0.1365589E-01) number of electron 674.0000015 magnetization 25.6643534 augmentation part 199.9011817 magnetization 15.2661569 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.213989 electrons x Angstroem Tr[quadrupol] -14410.738601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001340 eV added-field ion interaction 6.431281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66070E+00 rms(broyden)= 0.66070E+00 rms(prec ) = 0.67576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 7.2757 2.0849 1.4990 1.4990 1.3676 1.3676 0.8290 0.8290 0.8478 0.8478 0.5167 0.5167 0.4129 0.1328 0.3141 0.3141 0.2699 0.2640 0.2424 0.2103 0.1982 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.08212209 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400181.17458322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.98459386 PAW double counting = 62698.84992696 -61076.68445949 entropy T*S EENTRO = -0.00545658 eigenvalues EBANDS = -2346.01477152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.21152223 eV energy without entropy = -408.20606565 energy(sigma->0) = -408.20970337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13981 total energy-change (2. order) :-0.2305967E+01 (-0.1001203E+00) number of electron 674.0000015 magnetization 21.3874263 augmentation part 199.8752459 magnetization 14.6367706 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.146557 electrons x Angstroem Tr[quadrupol] -14411.502851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000628 eV added-field ion interaction 4.404654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61567E+00 rms(broyden)= 0.61565E+00 rms(prec ) = 0.63638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 8.5369 2.0085 2.0085 2.0763 1.3955 1.3955 0.9247 0.9247 0.8248 0.8248 0.5472 0.4782 0.4782 0.1328 0.3202 0.3202 0.2771 0.2771 0.2456 0.2456 0.2101 0.1981 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05620603 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400179.74681028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60122943 PAW double counting = 62625.84548634 -61003.86387723 entropy T*S EENTRO = -0.03179022 eigenvalues EBANDS = -2345.12903938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51748965 eV energy without entropy = -410.48569943 energy(sigma->0) = -410.50689291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12755 total energy-change (2. order) :-0.1323891E+01 (-0.3099341E-01) number of electron 674.0000015 magnetization 11.6737792 augmentation part 199.8571207 magnetization 6.9852924 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.116459 electrons x Angstroem Tr[quadrupol] -14411.554141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 3.500104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68366E+00 rms(broyden)= 0.68365E+00 rms(prec ) = 0.70423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 10.9713 2.3365 2.3365 2.0972 1.3770 1.3770 1.0188 1.0188 0.8216 0.8216 0.5682 0.4926 0.4926 0.1328 0.3321 0.3321 0.2942 0.2942 0.2498 0.2498 0.2101 0.1982 0.1734 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15188793 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400168.41316881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28730399 PAW double counting = 62588.39112712 -60966.53699745 entropy T*S EENTRO = -0.02217838 eigenvalues EBANDS = -2355.45046044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84138037 eV energy without entropy = -411.81920199 energy(sigma->0) = -411.83398758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13878 total energy-change (2. order) :-0.1107787E+01 (-0.6404525E-01) number of electron 674.0000015 magnetization 3.1076668 augmentation part 199.9098690 magnetization 1.1983836 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.081332 electrons x Angstroem Tr[quadrupol] -14411.684725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 2.687041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48640E+00 rms(broyden)= 0.48639E+00 rms(prec ) = 0.50474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 15.4996 2.3081 2.3081 2.1021 1.2878 1.2878 1.0694 1.0694 0.8203 0.8203 0.5569 0.5569 0.5291 0.3735 0.3735 0.1328 0.3075 0.3075 0.2673 0.2604 0.2416 0.2103 0.1981 0.1726 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.33902750 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400141.00512528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00490261 PAW double counting = 62495.69412140 -60873.92832042 entropy T*S EENTRO = 0.01395794 eigenvalues EBANDS = -2381.81883686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94916744 eV energy without entropy = -412.96312538 energy(sigma->0) = -412.95382009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13206 total energy-change (2. order) :-0.1132979E+01 (-0.3800397E-01) number of electron 674.0000015 magnetization 2.3959383 augmentation part 200.0083646 magnetization 1.9150247 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.058944 electrons x Angstroem Tr[quadrupol] -14411.800472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 1.947371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40098E+00 rms(broyden)= 0.40097E+00 rms(prec ) = 0.44033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 15.9081 2.2587 2.2587 2.0769 1.3299 1.3299 1.0096 1.0096 0.8260 0.8260 0.5519 0.5519 0.5335 0.3479 0.3479 0.1328 0.3338 0.3338 0.2910 0.2910 0.2494 0.2494 0.2102 0.1982 0.1736 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59944929 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400118.36630479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73580435 PAW double counting = 62427.20748929 -60805.61007798 entropy T*S EENTRO = 0.01010249 eigenvalues EBANDS = -2403.40971493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08214661 eV energy without entropy = -414.09224910 energy(sigma->0) = -414.08551411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) : 0.7402472E-01 (-0.2335001E-02) number of electron 674.0000015 magnetization 3.5824135 augmentation part 200.0224060 magnetization 3.3386017 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.047116 electrons x Angstroem Tr[quadrupol] -14411.731594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.556598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36463E+00 rms(broyden)= 0.36463E+00 rms(prec ) = 0.39922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 15.7961 2.3537 2.3537 1.9777 1.4924 1.4924 0.9183 0.9183 0.8474 0.8474 0.7900 0.7900 0.5564 0.5138 0.5138 0.1328 0.3384 0.3384 0.3047 0.3047 0.2694 0.2568 0.2439 0.2102 0.1981 0.1741 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20871309 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400113.30078042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79113439 PAW double counting = 62430.76547879 -60809.25748024 entropy T*S EENTRO = 0.00901092 eigenvalues EBANDS = -2407.97530411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00812190 eV energy without entropy = -414.01713282 energy(sigma->0) = -414.01112554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.4351379E+00 (-0.3123991E-02) number of electron 674.0000015 magnetization 3.5344918 augmentation part 200.0261973 magnetization 3.1244799 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.050685 electrons x Angstroem Tr[quadrupol] -14411.410093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 1.674525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30428E+00 rms(broyden)= 0.30428E+00 rms(prec ) = 0.33811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 17.0992 2.3909 2.3909 1.7286 1.7286 1.7092 0.9993 0.9993 0.8706 0.8706 0.8200 0.8200 0.5492 0.5492 0.5369 0.4037 0.1328 0.3430 0.3111 0.3111 0.2831 0.2555 0.2435 0.2102 0.2271 0.1981 0.1739 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32663041 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400102.95521289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29814671 PAW double counting = 62474.10832429 -60852.90875683 entropy T*S EENTRO = 0.00670202 eigenvalues EBANDS = -2418.07019918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44325980 eV energy without entropy = -414.44996182 energy(sigma->0) = -414.44549381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.5220172E+00 (-0.3415729E-02) number of electron 674.0000015 magnetization 2.0635238 augmentation part 200.0545843 magnetization 1.7032652 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.073843 electrons x Angstroem Tr[quadrupol] -14410.920174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 2.439624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26247E+00 rms(broyden)= 0.26246E+00 rms(prec ) = 0.30272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 19.0411 2.2148 2.2148 2.0030 2.0030 1.4314 1.2306 1.2306 0.8278 0.8278 0.7579 0.7579 0.6381 0.6381 0.4721 0.4721 0.1328 0.3616 0.3159 0.3159 0.2790 0.2790 0.2539 0.2443 0.2102 0.1981 0.1715 0.1744 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09164454 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400081.67497925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59402701 PAW double counting = 62513.84419179 -60893.09635992 entropy T*S EENTRO = 0.00559536 eigenvalues EBANDS = -2439.48050224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96527703 eV energy without entropy = -414.97087240 energy(sigma->0) = -414.96714215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.3103246E+00 (-0.2588302E-02) number of electron 674.0000015 magnetization 1.3085118 augmentation part 200.0962072 magnetization 1.2489741 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.093472 electrons x Angstroem Tr[quadrupol] -14410.631215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 5.598094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20683E+00 rms(broyden)= 0.20682E+00 rms(prec ) = 0.24901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 21.0089 2.0151 2.0151 2.1729 2.1729 1.4126 1.4126 1.3754 0.8489 0.8489 0.7853 0.7853 0.7145 0.7145 0.4975 0.4589 0.4589 0.1328 0.3334 0.3132 0.3132 0.2924 0.2608 0.2541 0.2441 0.2102 0.1981 0.1742 0.1720 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25001878 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400057.62818742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06441794 PAW double counting = 62522.93172136 -60902.49820147 entropy T*S EENTRO = 0.00555680 eigenvalues EBANDS = -2466.15203330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27560162 eV energy without entropy = -415.28115843 energy(sigma->0) = -415.27745389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.3083687E+00 (-0.1776256E-02) number of electron 674.0000015 magnetization 1.4923654 augmentation part 200.1295648 magnetization 1.5578149 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.122561 electrons x Angstroem Tr[quadrupol] -14409.869594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 5.877537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16473E+00 rms(broyden)= 0.16473E+00 rms(prec ) = 0.19292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 21.8055 2.2470 2.2470 1.9726 1.9726 1.5374 1.5374 1.3880 0.8558 0.8558 0.7858 0.7858 0.7628 0.7628 0.5367 0.4915 0.4915 0.1328 0.3538 0.3134 0.3134 0.3006 0.2879 0.2545 0.2481 0.2436 0.2102 0.1981 0.1740 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52927792 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400034.93156943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60914843 PAW double counting = 62526.74093388 -60906.46175668 entropy T*S EENTRO = 0.00476829 eigenvalues EBANDS = -2488.82587841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58397032 eV energy without entropy = -415.58873862 energy(sigma->0) = -415.58555976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.3598961E+00 (-0.1524252E-02) number of electron 674.0000015 magnetization 1.7727914 augmentation part 200.1467062 magnetization 1.7945274 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.164099 electrons x Angstroem Tr[quadrupol] -14409.043902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000788 eV added-field ion interaction 5.421484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12414E+00 rms(broyden)= 0.12414E+00 rms(prec ) = 0.14674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 21.8380 2.2881 2.2881 1.9563 1.9563 1.6074 1.6074 1.4742 0.8658 0.8658 0.7928 0.7928 0.7952 0.7952 0.5628 0.5628 0.5241 0.4487 0.1328 0.3401 0.3163 0.3163 0.2910 0.2829 0.2518 0.2484 0.2419 0.2102 0.1981 0.1740 0.1719 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07287605 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -400012.90880389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16754579 PAW double counting = 62542.62215867 -60922.44433370 entropy T*S EENTRO = 0.00392911 eigenvalues EBANDS = -2510.20834412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94386639 eV energy without entropy = -415.94779551 energy(sigma->0) = -415.94517610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.2132827E+00 (-0.1100571E-02) number of electron 674.0000015 magnetization 1.9205665 augmentation part 200.1510422 magnetization 1.8634809 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.206104 electrons x Angstroem Tr[quadrupol] -14408.251210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001243 eV added-field ion interaction 5.579373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10533E+00 rms(broyden)= 0.10533E+00 rms(prec ) = 0.12371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 21.8518 2.4787 2.4787 1.9542 1.9542 1.9496 1.3402 1.3402 0.9709 0.9709 0.8503 0.8503 0.8100 0.8100 0.5924 0.5924 0.4941 0.4941 0.1328 0.3593 0.3176 0.3176 0.2946 0.2946 0.2579 0.2579 0.2442 0.2102 0.2332 0.1981 0.1740 0.1719 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.23031073 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399992.66658025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90113076 PAW double counting = 62560.62655414 -60940.52501365 entropy T*S EENTRO = 0.00289739 eigenvalues EBANDS = -2530.47755392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15714912 eV energy without entropy = -416.16004651 energy(sigma->0) = -416.15811491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.1300966E+00 (-0.1285913E-02) number of electron 674.0000015 magnetization 1.9828244 augmentation part 200.1603435 magnetization 1.8673505 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.255397 electrons x Angstroem Tr[quadrupol] -14407.627214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001908 eV added-field ion interaction 11.485799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97076E-01 rms(broyden)= 0.97073E-01 rms(prec ) = 0.10840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 21.9012 3.1275 2.4063 2.4063 1.9573 1.9573 1.1727 1.1727 1.1398 1.1398 0.8243 0.8243 0.8162 0.8162 0.6529 0.5209 0.5209 0.4837 0.4837 0.1328 0.3283 0.3142 0.3142 0.3043 0.2782 0.2548 0.2468 0.2415 0.2102 0.1981 0.1660 0.1720 0.1737 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.13607056 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399967.80831969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70609287 PAW double counting = 62577.26997298 -60957.24339692 entropy T*S EENTRO = 0.00250814 eigenvalues EBANDS = -2561.10127930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28724569 eV energy without entropy = -416.28975383 energy(sigma->0) = -416.28808174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) : 0.1485705E-01 (-0.1389927E-02) number of electron 674.0000015 magnetization 1.6177908 augmentation part 200.1740161 magnetization 1.4484888 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.311347 electrons x Angstroem Tr[quadrupol] -14406.645848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002836 eV added-field ion interaction 14.002012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84534E-01 rms(broyden)= 0.84531E-01 rms(prec ) = 0.87600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 22.2155 3.9597 2.4486 2.4486 1.9707 1.9707 1.2434 1.2434 1.1278 1.1278 0.8310 0.8310 0.7836 0.7836 0.7319 0.6225 0.6225 0.4951 0.4951 0.1328 0.3575 0.3272 0.3142 0.3142 0.2910 0.2758 0.2510 0.2485 0.2411 0.2102 0.1981 0.1740 0.1720 0.1670 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.65135583 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399938.43624265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64674655 PAW double counting = 62588.12038754 -60968.12642152 entropy T*S EENTRO = 0.00186260 eigenvalues EBANDS = -2592.88118265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27238864 eV energy without entropy = -416.27425124 energy(sigma->0) = -416.27300951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.6009176E-01 (-0.1126970E-02) number of electron 674.0000015 magnetization 1.0182557 augmentation part 200.1910596 magnetization 0.8681578 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.346469 electrons x Angstroem Tr[quadrupol] -14405.742379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003512 eV added-field ion interaction 15.581536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73616E-01 rms(broyden)= 0.73614E-01 rms(prec ) = 0.76355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 22.5076 4.4363 2.5994 2.5994 1.9842 1.9842 1.2559 1.2559 1.2497 1.2497 0.8823 0.8267 0.8267 0.7788 0.7788 0.6321 0.6321 0.4905 0.4905 0.4692 0.1328 0.3402 0.3140 0.3140 0.3226 0.2915 0.2731 0.2529 0.2467 0.2408 0.2102 0.1981 0.1740 0.1719 0.1667 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.23020441 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399911.59492582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52651543 PAW double counting = 62578.59137457 -60958.50101197 entropy T*S EENTRO = 0.00161188 eigenvalues EBANDS = -2621.33735458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33248040 eV energy without entropy = -416.33409228 energy(sigma->0) = -416.33301770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.1844969E+00 (-0.1063850E-02) number of electron 674.0000015 magnetization 0.7383157 augmentation part 200.1992502 magnetization 0.6510663 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.354551 electrons x Angstroem Tr[quadrupol] -14405.017560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003678 eV added-field ion interaction 14.887173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60318E-01 rms(broyden)= 0.60316E-01 rms(prec ) = 0.69976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 22.6259 5.2456 2.6714 2.6714 1.9900 1.9900 1.4334 1.4334 1.2332 1.2332 0.9378 0.8223 0.8223 0.7896 0.7896 0.6326 0.6326 0.5875 0.4939 0.4939 0.3851 0.1328 0.3360 0.3135 0.3135 0.3054 0.2835 0.2761 0.2522 0.2470 0.2404 0.2102 0.1981 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.53567528 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.40356838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30959429 PAW double counting = 62563.30762160 -60943.06630682 entropy T*S EENTRO = 0.00238522 eigenvalues EBANDS = -2639.95348414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51697728 eV energy without entropy = -416.51936250 energy(sigma->0) = -416.51777235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.9286464E-01 (-0.5782248E-03) number of electron 674.0000015 magnetization 0.6523687 augmentation part 200.1941057 magnetization 0.5746001 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.351804 electrons x Angstroem Tr[quadrupol] -14404.626269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003621 eV added-field ion interaction 13.722163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46158E-01 rms(broyden)= 0.46157E-01 rms(prec ) = 0.52790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 22.6417 6.3565 2.5687 2.5687 1.9901 1.9901 2.1137 1.2246 1.2246 1.1232 1.1232 0.8249 0.8249 0.7883 0.7883 0.7129 0.7129 0.5921 0.5042 0.5042 0.4780 0.1328 0.3400 0.3400 0.3134 0.3134 0.2863 0.2863 0.2616 0.2530 0.2467 0.2406 0.2102 0.1981 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37072207 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399883.32079477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20121937 PAW double counting = 62564.73372670 -60944.45508663 entropy T*S EENTRO = 0.00242804 eigenvalues EBANDS = -2647.89316237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60984192 eV energy without entropy = -416.61226996 energy(sigma->0) = -416.61065127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.7593454E-01 (-0.4826047E-03) number of electron 674.0000015 magnetization 0.5387281 augmentation part 200.1849708 magnetization 0.4419850 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.343460 electrons x Angstroem Tr[quadrupol] -14404.445716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003451 eV added-field ion interaction 13.396696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38395E-01 rms(broyden)= 0.38394E-01 rms(prec ) = 0.42850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 22.6665 7.1248 2.6302 2.6302 2.4173 1.9884 1.9884 1.2284 1.2284 1.2073 1.2073 0.8294 0.8294 0.7829 0.7829 0.7342 0.7342 0.5865 0.5865 0.4948 0.4948 0.4090 0.1328 0.3427 0.3141 0.3141 0.3165 0.2912 0.2742 0.2102 0.2527 0.2527 0.2401 0.2452 0.1981 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.04542501 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399879.10638104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12130061 PAW double counting = 62574.24677425 -60954.00822444 entropy T*S EENTRO = 0.00239616 eigenvalues EBANDS = -2651.73817269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68577646 eV energy without entropy = -416.68817262 energy(sigma->0) = -416.68657518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) :-0.7104767E-01 (-0.3714619E-03) number of electron 674.0000015 magnetization 0.3505010 augmentation part 200.1800988 magnetization 0.2578232 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.318609 electrons x Angstroem Tr[quadrupol] -14404.439107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002970 eV added-field ion interaction 12.427388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32966E-01 rms(broyden)= 0.32965E-01 rms(prec ) = 0.41057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 22.8147 8.1793 2.7862 2.7862 2.7505 1.9901 1.9901 1.2707 1.2707 1.2518 1.2518 0.8279 0.8279 0.7884 0.7884 0.7713 0.7466 0.7466 0.6480 0.5414 0.4919 0.4919 0.1328 0.3705 0.3413 0.3146 0.3146 0.3093 0.2924 0.2738 0.2102 0.1981 0.2512 0.2502 0.2400 0.2442 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.07659840 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399879.68693759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05595975 PAW double counting = 62576.96083448 -60956.75692758 entropy T*S EENTRO = 0.00240621 eigenvalues EBANDS = -2650.15986348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75682413 eV energy without entropy = -416.75923034 energy(sigma->0) = -416.75762620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.5871373E-01 (-0.3945946E-03) number of electron 674.0000015 magnetization 0.2894657 augmentation part 200.1813084 magnetization 0.2319083 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.291312 electrons x Angstroem Tr[quadrupol] -14404.556623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002483 eV added-field ion interaction 11.362664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20352E-01 rms(broyden)= 0.20350E-01 rms(prec ) = 0.23632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 22.7735 9.2821 2.9289 2.7873 2.7873 1.9918 1.9918 1.2851 1.2851 1.3138 1.3138 0.8295 0.8295 0.7886 0.7886 0.8009 0.8009 0.7913 0.6710 0.5841 0.4929 0.4929 0.4145 0.1328 0.3499 0.3383 0.3144 0.3144 0.3037 0.2921 0.2731 0.2102 0.1981 0.2525 0.2485 0.2399 0.2444 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.01236205 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399883.02661631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00196986 PAW double counting = 62574.02630358 -60953.84559882 entropy T*S EENTRO = 0.00256714 eigenvalues EBANDS = -2645.73763104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81553786 eV energy without entropy = -416.81810500 energy(sigma->0) = -416.81639357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.4767204E-01 (-0.1932004E-03) number of electron 674.0000015 magnetization 0.2393968 augmentation part 200.1805420 magnetization 0.1908514 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.276865 electrons x Angstroem Tr[quadrupol] -14404.564361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002243 eV added-field ion interaction 10.799149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16792E-01 rms(broyden)= 0.16791E-01 rms(prec ) = 0.19518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 22.6432 10.4973 2.9049 2.9049 2.8585 1.9916 1.9916 1.7577 1.2748 1.2748 1.1094 1.1094 0.9754 0.8302 0.8302 0.7867 0.7867 0.6903 0.6903 0.5887 0.5370 0.4963 0.4963 0.3813 0.1328 0.3426 0.3140 0.3140 0.3183 0.2894 0.2894 0.2102 0.1981 0.2724 0.2527 0.2479 0.2399 0.2442 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.44908699 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399883.51569089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95999945 PAW double counting = 62574.12284754 -60953.95722000 entropy T*S EENTRO = 0.00249733 eigenvalues EBANDS = -2644.67583599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86320990 eV energy without entropy = -416.86570723 energy(sigma->0) = -416.86404235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.5857273E-01 (-0.1412196E-03) number of electron 674.0000015 magnetization 0.1360635 augmentation part 200.1774290 magnetization 0.0942415 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.264778 electrons x Angstroem Tr[quadrupol] -14404.555893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002051 eV added-field ion interaction 10.327699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21012E-01 rms(broyden)= 0.21012E-01 rms(prec ) = 0.26816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 22.7272 11.1246 3.0284 3.0284 2.7609 1.9904 1.9904 2.0734 1.2656 1.2656 1.1568 1.1568 0.9296 0.8287 0.8287 0.7873 0.7873 0.7281 0.7281 0.5956 0.5956 0.4924 0.4924 0.4354 0.1328 0.3708 0.3415 0.3149 0.3149 0.3081 0.2945 0.2102 0.1981 0.2774 0.2716 0.2521 0.2483 0.2399 0.2435 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.97782852 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399883.85914275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91327715 PAW double counting = 62573.93455487 -60953.76406809 entropy T*S EENTRO = 0.00239573 eigenvalues EBANDS = -2643.87773373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92178263 eV energy without entropy = -416.92417836 energy(sigma->0) = -416.92258121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.4012353E-01 (-0.6014135E-04) number of electron 674.0000015 magnetization 0.0006490 augmentation part 200.1762206 magnetization -0.0217677 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.252620 electrons x Angstroem Tr[quadrupol] -14404.619743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001867 eV added-field ion interaction 9.853459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14664E-01 rms(broyden)= 0.14664E-01 rms(prec ) = 0.18827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 22.9303 11.4647 3.0568 3.0568 2.5900 2.5900 1.9897 1.9897 1.2708 1.2708 1.1486 1.1045 1.1045 0.8283 0.8283 0.7879 0.7879 0.8337 0.6775 0.6775 0.5916 0.5499 0.4909 0.4909 0.3843 0.1328 0.3414 0.3324 0.3143 0.3143 0.3005 0.2946 0.2102 0.1981 0.2737 0.2643 0.2523 0.2482 0.2399 0.2437 0.1740 0.1720 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50377220 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399885.84777007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88179139 PAW double counting = 62571.71752559 -60951.53740370 entropy T*S EENTRO = 0.00238350 eigenvalues EBANDS = -2641.43331074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96190617 eV energy without entropy = -416.96428967 energy(sigma->0) = -416.96270067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.2577760E-01 (-0.3916128E-04) number of electron 674.0000015 magnetization -0.0607550 augmentation part 200.1760289 magnetization -0.0567797 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.241306 electrons x Angstroem Tr[quadrupol] -14404.703803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001703 eV added-field ion interaction 9.412160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60685E-02 rms(broyden)= 0.60677E-02 rms(prec ) = 0.68712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5770 23.2088 11.2726 3.0902 2.5725 2.5725 1.9626 1.9626 1.3428 1.3428 1.1952 1.1952 0.7327 0.7327 0.8253 0.8253 0.6717 0.5844 0.5844 0.6141 0.6141 0.4053 0.4053 0.1275 0.3647 0.3534 0.1647 0.1667 0.1740 0.1720 0.1983 0.2144 0.3153 0.3077 0.2939 0.2734 0.2395 0.2432 0.2503 0.2503 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.06263667 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399888.20434211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86284878 PAW double counting = 62568.34382512 -60948.14755117 entropy T*S EENTRO = 0.00255707 eigenvalues EBANDS = -2638.65876380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98768377 eV energy without entropy = -416.99024084 energy(sigma->0) = -416.98853613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9944 total energy-change (2. order) :-0.1216880E-01 (-0.1304595E-04) number of electron 674.0000015 magnetization -0.0527684 augmentation part 200.1760093 magnetization -0.0364158 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.234660 electrons x Angstroem Tr[quadrupol] -14404.751581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001611 eV added-field ion interaction 9.152951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54056E-02 rms(broyden)= 0.54053E-02 rms(prec ) = 0.56300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 23.1582 11.4727 3.5536 2.5309 2.5309 1.9727 1.9727 1.3485 1.3485 1.2198 1.2198 0.8705 0.8705 0.7304 0.7304 0.7409 0.6297 0.6297 0.5686 0.5686 0.4091 0.4091 0.4061 0.1281 0.3761 0.3474 0.3184 0.1647 0.1667 0.1740 0.1720 0.1983 0.2144 0.3055 0.2861 0.2741 0.2395 0.2434 0.2516 0.2516 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80352055 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399889.63621914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85638287 PAW double counting = 62565.45703120 -60945.24002015 entropy T*S EENTRO = 0.00263305 eigenvalues EBANDS = -2636.99428663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99985257 eV energy without entropy = -417.00248562 energy(sigma->0) = -417.00073025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8399 total energy-change (2. order) :-0.4248992E-02 (-0.5704953E-05) number of electron 674.0000015 magnetization -0.0383888 augmentation part 200.1755997 magnetization -0.0229074 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.231232 electrons x Angstroem Tr[quadrupol] -14404.773634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001564 eV added-field ion interaction 9.019233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44353E-02 rms(broyden)= 0.44351E-02 rms(prec ) = 0.53027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 23.1736 11.7727 3.9487 2.5226 2.5226 1.9612 1.9612 1.3264 1.3264 1.3111 1.3111 1.1044 0.7317 0.7317 0.8315 0.8315 0.6498 0.6303 0.6303 0.5736 0.5736 0.4421 0.4133 0.1201 0.3741 0.3528 0.3292 0.1647 0.1667 0.1740 0.1719 0.1983 0.3115 0.3045 0.2142 0.2780 0.2719 0.2510 0.2510 0.2392 0.2450 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.66984912 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399890.49600479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85583856 PAW double counting = 62565.78825722 -60945.57072306 entropy T*S EENTRO = 0.00262560 eigenvalues EBANDS = -2636.00504988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00410156 eV energy without entropy = -417.00672716 energy(sigma->0) = -417.00497676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8309 total energy-change (2. order) :-0.4062622E-02 (-0.5975451E-05) number of electron 674.0000015 magnetization -0.0305108 augmentation part 200.1755461 magnetization -0.0175886 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.228283 electrons x Angstroem Tr[quadrupol] -14404.792138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001525 eV added-field ion interaction 8.904215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26643E-02 rms(broyden)= 0.26641E-02 rms(prec ) = 0.31765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5673 23.1634 11.9536 4.0810 2.6924 2.4020 1.9576 1.9576 1.7962 1.3490 1.3490 1.1565 1.1565 0.8630 0.8630 0.7328 0.7328 0.7381 0.6486 0.6486 0.5700 0.5700 0.5367 0.4464 0.1246 0.3962 0.3552 0.3552 0.1647 0.1667 0.1740 0.1719 0.1983 0.3204 0.3123 0.2144 0.3029 0.2748 0.2713 0.2516 0.2501 0.2390 0.2414 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.55487055 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399891.24566489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85424372 PAW double counting = 62566.15468181 -60945.93597498 entropy T*S EENTRO = 0.00262373 eigenvalues EBANDS = -2635.14404979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00816418 eV energy without entropy = -417.01078791 energy(sigma->0) = -417.00903876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7484 total energy-change (2. order) :-0.1661160E-02 (-0.2477633E-05) number of electron 674.0000015 magnetization -0.0198388 augmentation part 200.1754588 magnetization -0.0093515 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.227385 electrons x Angstroem Tr[quadrupol] -14404.797804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001513 eV added-field ion interaction 8.869180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16915E-02 rms(broyden)= 0.16913E-02 rms(prec ) = 0.17503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 23.1409 12.0151 4.2279 2.6749 2.4438 1.9733 1.9733 1.9288 1.3674 1.3674 1.2813 1.2813 0.8573 0.8573 0.7288 0.7288 0.8440 0.5806 0.5806 0.6574 0.6441 0.5849 0.4448 0.1278 0.3983 0.3603 0.3515 0.1647 0.1667 0.1740 0.1719 0.1984 0.3278 0.3256 0.3087 0.2992 0.2143 0.2755 0.2709 0.2515 0.2505 0.2391 0.2442 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.51984755 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399891.55907757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85364273 PAW double counting = 62566.37936983 -60946.15969134 entropy T*S EENTRO = 0.00263882 eigenvalues EBANDS = -2634.79766104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00982534 eV energy without entropy = -417.01246416 energy(sigma->0) = -417.01070495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6839 total energy-change (2. order) :-0.7245494E-03 (-0.1347145E-05) number of electron 674.0000015 magnetization -0.0155662 augmentation part 200.1751519 magnetization -0.0085360 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.226798 electrons x Angstroem Tr[quadrupol] -14404.835362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 9.522953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11120E-02 rms(broyden)= 0.11118E-02 rms(prec ) = 0.11527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 21.1915 11.7151 3.4422 2.2452 2.2452 1.7078 1.7078 1.9061 1.1887 1.1887 1.1733 0.8390 0.8390 0.8509 0.7853 0.7853 0.6487 0.6273 0.5501 0.5501 0.4284 0.3879 0.1312 0.3494 0.3473 0.1985 0.1646 0.1667 0.1722 0.1718 0.3154 0.3036 0.2995 0.2752 0.2696 0.2588 0.2356 0.2474 0.2417 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.17362806 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399891.86391293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85445573 PAW double counting = 62566.59176586 -60946.37143745 entropy T*S EENTRO = 0.00263881 eigenvalues EBANDS = -2635.14879365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01054989 eV energy without entropy = -417.01318870 energy(sigma->0) = -417.01142950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6058 total energy-change (2. order) :-0.1308765E-03 (-0.4842096E-06) number of electron 674.0000015 magnetization -0.0117769 augmentation part 200.1750195 magnetization -0.0062069 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.226279 electrons x Angstroem Tr[quadrupol] -14404.906939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001498 eV added-field ion interaction 10.851453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95828E-03 rms(broyden)= 0.95798E-03 rms(prec ) = 0.10265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 21.2040 11.7752 3.6004 1.7733 1.7733 2.3092 2.3092 2.0749 1.2260 1.2260 1.1807 0.8390 0.8390 0.8960 0.8960 0.7655 0.7091 0.6300 0.6006 0.6006 0.4233 0.1301 0.3949 0.3750 0.3511 0.1984 0.1646 0.1667 0.1722 0.1718 0.3232 0.3025 0.3025 0.2881 0.2745 0.2693 0.2555 0.2355 0.2481 0.2448 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50213579 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.08342048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85526626 PAW double counting = 62566.69462573 -60946.47500831 entropy T*S EENTRO = 0.00263404 eigenvalues EBANDS = -2636.25801945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01068077 eV energy without entropy = -417.01331480 energy(sigma->0) = -417.01155878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5403 total energy-change (2. order) :-0.1367997E-03 (-0.4973378E-06) number of electron 674.0000015 magnetization -0.0086930 augmentation part 200.1751315 magnetization -0.0044107 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.226064 electrons x Angstroem Tr[quadrupol] -14405.007164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction 12.864569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71805E-03 rms(broyden)= 0.71767E-03 rms(prec ) = 0.75820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 21.2166 11.8314 3.6922 2.4498 2.4498 2.0989 1.7700 1.7700 1.2967 1.2967 1.1340 0.8346 0.8346 0.9703 0.9703 0.7473 0.7473 0.6174 0.6174 0.6211 0.5083 0.4393 0.1303 0.3858 0.3519 0.3519 0.1982 0.1646 0.1722 0.1717 0.1667 0.3195 0.3049 0.3003 0.2760 0.2713 0.2632 0.2551 0.2345 0.2471 0.2416 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51525412 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.15363423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85538534 PAW double counting = 62566.72993206 -60946.51128236 entropy T*S EENTRO = 0.00263459 eigenvalues EBANDS = -2638.20021276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01081757 eV energy without entropy = -417.01345215 energy(sigma->0) = -417.01169576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4577 total energy-change (2. order) :-0.7669988E-04 (-0.2474256E-06) number of electron 674.0000015 magnetization -0.0062917 augmentation part 200.1751565 magnetization -0.0029801 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.226175 electrons x Angstroem Tr[quadrupol] -14405.038365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001497 eV added-field ion interaction 13.545751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54221E-03 rms(broyden)= 0.54172E-03 rms(prec ) = 0.56721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 21.2775 11.8713 3.7375 2.6010 2.6010 2.1257 1.7403 1.7403 1.5333 1.3669 1.0342 1.0342 1.0251 0.8313 0.8313 0.8144 0.7337 0.6564 0.6564 0.6187 0.5539 0.4296 0.1276 0.3979 0.3825 0.3518 0.1982 0.1646 0.1668 0.1717 0.1724 0.3328 0.3171 0.3036 0.3002 0.2761 0.2706 0.2602 0.2333 0.2512 0.2473 0.2416 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.19643421 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.16704478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85544942 PAW double counting = 62566.76860695 -60946.55048147 entropy T*S EENTRO = 0.00263622 eigenvalues EBANDS = -2638.86760049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01089427 eV energy without entropy = -417.01353049 energy(sigma->0) = -417.01177301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4442 total energy-change (2. order) :-0.7538267E-04 (-0.1910976E-06) number of electron 674.0000015 magnetization -0.0063832 augmentation part 200.1751591 magnetization -0.0038796 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.226432 electrons x Angstroem Tr[quadrupol] -14405.068057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction 14.236737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46791E-03 rms(broyden)= 0.46734E-03 rms(prec ) = 0.53960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 21.3514 11.8463 3.7882 2.7007 2.7007 2.2082 1.7175 1.7175 1.7503 1.3971 1.0768 1.0768 0.8319 0.8319 0.9540 0.9540 0.6994 0.6994 0.7010 0.6125 0.5720 0.5720 0.4437 0.1272 0.3853 0.3807 0.3508 0.1982 0.1646 0.1668 0.1717 0.1725 0.3300 0.3152 0.3036 0.2999 0.2753 0.2706 0.2580 0.2333 0.2500 0.2416 0.2446 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88741695 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.15884160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85548335 PAW double counting = 62566.80410959 -60946.58651931 entropy T*S EENTRO = 0.00263628 eigenvalues EBANDS = -2639.56636059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01096965 eV energy without entropy = -417.01360593 energy(sigma->0) = -417.01184841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.7149791E-04 (-0.1103591E-06) number of electron 674.0000015 magnetization -0.0056070 augmentation part 200.1751507 magnetization -0.0032439 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.226577 electrons x Angstroem Tr[quadrupol] -14405.098003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 14.921864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39317E-03 rms(broyden)= 0.39250E-03 rms(prec ) = 0.41817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 11.9034 9.0125 2.8780 2.5099 2.5099 1.4968 1.4968 2.0321 1.7919 1.4813 1.1318 0.8110 0.8110 0.9985 0.8675 0.7315 0.7246 0.6525 0.5561 0.5561 0.4474 0.3946 0.1362 0.3696 0.3492 0.1717 0.1717 0.1646 0.1666 0.3237 0.3080 0.3080 0.2978 0.2748 0.2701 0.2331 0.2513 0.2415 0.2415 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.57254233 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.14066028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85541416 PAW double counting = 62566.79228614 -60946.57489254 entropy T*S EENTRO = 0.00263513 eigenvalues EBANDS = -2640.26947176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01104115 eV energy without entropy = -417.01367627 energy(sigma->0) = -417.01191952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3476 total energy-change (2. order) :-0.7634178E-04 (-0.6964455E-07) number of electron 674.0000015 magnetization -0.0035467 augmentation part 200.1751208 magnetization -0.0015360 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.226691 electrons x Angstroem Tr[quadrupol] -14405.127912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001503 eV added-field ion interaction 15.605688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30332E-03 rms(broyden)= 0.30245E-03 rms(prec ) = 0.31386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 11.9027 9.1763 2.8964 2.8964 2.7082 2.2292 1.5076 1.5076 1.7029 1.7029 1.1198 1.0814 0.8142 0.8142 0.8805 0.8027 0.6978 0.6251 0.5838 0.5838 0.5356 0.1293 0.4062 0.3918 0.3632 0.1720 0.1720 0.1646 0.1664 0.3463 0.3108 0.3092 0.3092 0.2977 0.2747 0.2701 0.2319 0.2515 0.2415 0.2415 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25636454 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.12209060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85538510 PAW double counting = 62566.76941628 -60946.55188823 entropy T*S EENTRO = 0.00263469 eigenvalues EBANDS = -2640.97204495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01111749 eV energy without entropy = -417.01375218 energy(sigma->0) = -417.01199572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3689 total energy-change (2. order) :-0.7370254E-04 (-0.8212933E-07) number of electron 674.0000015 magnetization -0.0010479 augmentation part 200.1750730 magnetization 0.0004025 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.226791 electrons x Angstroem Tr[quadrupol] -14405.124718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 15.612592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23226E-03 rms(broyden)= 0.23114E-03 rms(prec ) = 0.23926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 11.8965 9.3479 3.4471 3.2828 2.5224 2.2346 1.4157 1.4157 1.7042 1.7042 1.1773 1.1220 0.7876 0.7876 0.9215 0.8708 0.7298 0.7298 0.5965 0.5965 0.5438 0.1288 0.4150 0.4018 0.1646 0.1664 0.1721 0.1721 0.3684 0.3520 0.3252 0.3098 0.3098 0.2976 0.2225 0.2767 0.2711 0.2607 0.2378 0.2512 0.2417 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.26326778 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.13660014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85546767 PAW double counting = 62566.75402162 -60946.53630712 entropy T*S EENTRO = 0.00263293 eigenvalues EBANDS = -2640.96477959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01119119 eV energy without entropy = -417.01382412 energy(sigma->0) = -417.01206883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3243 total energy-change (2. order) :-0.3828382E-04 (-0.4798598E-07) number of electron 674.0000015 magnetization -0.0009741 augmentation part 200.1750269 magnetization -0.0002304 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.226883 electrons x Angstroem Tr[quadrupol] -14405.122114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001506 eV added-field ion interaction 15.618942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13314E-03 rms(broyden)= 0.13116E-03 rms(prec ) = 0.13734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 11.9120 9.2264 4.3844 3.0922 2.4630 2.3581 1.3733 1.3733 1.6745 1.6745 1.2985 1.2985 1.0814 0.7563 0.7563 0.8705 0.7717 0.6889 0.6182 0.5845 0.5558 0.5558 0.1288 0.4067 0.3909 0.3689 0.3508 0.1720 0.1720 0.1646 0.1662 0.2008 0.3263 0.3092 0.3092 0.2976 0.2765 0.2705 0.2383 0.2418 0.2515 0.2458 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.26961665 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.15081728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85558258 PAW double counting = 62566.76539119 -60946.54770413 entropy T*S EENTRO = 0.00263305 eigenvalues EBANDS = -2640.95703721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01122948 eV energy without entropy = -417.01386253 energy(sigma->0) = -417.01210716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2685 total energy-change (2. order) :-0.5912245E-04 (-0.2129070E-07) number of electron 674.0000015 magnetization -0.0014110 augmentation part 200.1750329 magnetization -0.0008185 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.226974 electrons x Angstroem Tr[quadrupol] -14405.119331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001507 eV added-field ion interaction 15.625221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11949E-03 rms(broyden)= 0.11728E-03 rms(prec ) = 0.12248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 11.9589 9.4025 5.3189 3.1119 2.3911 2.3911 1.3682 1.3682 1.7686 1.7686 1.4278 1.4278 1.0940 0.7865 0.7865 0.8663 0.7873 0.7285 0.6128 0.5728 0.5728 0.5838 0.5254 0.1291 0.3964 0.1814 0.1646 0.1662 0.1718 0.1722 0.3727 0.3613 0.3463 0.3147 0.3147 0.3069 0.2976 0.2760 0.2704 0.2364 0.2515 0.2419 0.2455 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.27589456 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.14305239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85552261 PAW double counting = 62566.74853263 -60946.53094004 entropy T*S EENTRO = 0.00263351 eigenvalues EBANDS = -2640.97098516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01128860 eV energy without entropy = -417.01392211 energy(sigma->0) = -417.01216644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2815 total energy-change (2. order) :-0.6291973E-04 (-0.3005587E-07) number of electron 674.0000015 magnetization -0.0009755 augmentation part 200.1750499 magnetization -0.0004496 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.227073 electrons x Angstroem Tr[quadrupol] -14405.116416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001508 eV added-field ion interaction 15.632023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10876E-03 rms(broyden)= 0.10634E-03 rms(prec ) = 0.10911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 11.8221 6.4102 6.4102 2.8200 2.3462 2.3462 2.0202 1.3238 1.3043 1.3043 0.8621 0.8621 0.8829 0.8048 0.7867 0.7867 0.6252 0.6252 0.5342 0.5342 0.5406 0.4456 0.1290 0.4069 0.1717 0.1646 0.1659 0.1847 0.3636 0.3386 0.3386 0.3100 0.3052 0.2972 0.2740 0.2660 0.2494 0.2459 0.2421 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.28269473 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.13108996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85542506 PAW double counting = 62566.74639881 -60946.52899062 entropy T*S EENTRO = 0.00263224 eigenvalues EBANDS = -2640.98952745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01135152 eV energy without entropy = -417.01398376 energy(sigma->0) = -417.01222893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2881 total energy-change (2. order) :-0.3862790E-04 (-0.2829132E-07) number of electron 674.0000015 magnetization -0.0009054 augmentation part 200.1750357 magnetization -0.0005496 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.227097 electrons x Angstroem Tr[quadrupol] -14405.114533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction 15.633697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76478E-04 rms(broyden)= 0.72985E-04 rms(prec ) = 0.82699E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 11.8644 7.0923 7.0923 2.9789 2.6502 2.4799 2.2085 1.3876 1.3876 0.8866 0.8866 1.1364 1.1364 0.8496 0.8496 0.7359 0.7192 0.5282 0.5282 0.6378 0.6184 0.5307 0.4074 0.1296 0.3872 0.1717 0.1646 0.1660 0.1833 0.3566 0.3410 0.3267 0.3072 0.2977 0.2291 0.2760 0.2711 0.2591 0.2421 0.2485 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.28436829 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.13129854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85542433 PAW double counting = 62566.75628634 -60946.53890567 entropy T*S EENTRO = 0.00263347 eigenvalues EBANDS = -2640.99100403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01139015 eV energy without entropy = -417.01402361 energy(sigma->0) = -417.01226797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3006 total energy-change (2. order) :-0.3197348E-04 (-0.3502274E-07) number of electron 674.0000015 magnetization -0.0005762 augmentation part 200.1750384 magnetization -0.0003153 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.227204 electrons x Angstroem Tr[quadrupol] -14404.872346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction 10.895794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74650E-04 rms(broyden)= 0.71065E-04 rms(prec ) = 0.89078E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 11.8730 7.3717 7.3717 3.2748 2.7172 2.4912 2.1984 1.3937 1.3937 1.1455 1.1455 0.8807 0.8807 0.9788 0.8306 0.7706 0.7706 0.5285 0.5285 0.6013 0.6013 0.6124 0.1135 0.4082 0.3965 0.1646 0.1659 0.1716 0.1798 0.2099 0.3635 0.3392 0.3392 0.3209 0.3099 0.2978 0.2763 0.2708 0.2559 0.2423 0.2474 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.54646444 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.12878704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85540632 PAW double counting = 62566.76334613 -60946.54602758 entropy T*S EENTRO = 0.00263200 eigenvalues EBANDS = -2636.25556205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01142212 eV energy without entropy = -417.01405412 energy(sigma->0) = -417.01229945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1083717E-04 (-0.1619355E-07) number of electron 674.0000015 magnetization -0.0007876 augmentation part 200.1750276 magnetization -0.0006268 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.227166 electrons x Angstroem Tr[quadrupol] -14404.768561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction 8.860642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47591E-04 rms(broyden)= 0.41747E-04 rms(prec ) = 0.56466E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 11.9075 8.5807 6.9988 3.3320 2.7186 2.4762 2.1811 1.5059 1.3678 1.3678 0.8747 0.8747 1.0593 1.0593 0.8609 0.8056 0.7127 0.5192 0.5192 0.6424 0.6424 0.6116 0.5016 0.0989 0.4062 0.3952 0.1646 0.1659 0.1716 0.1795 0.3633 0.2095 0.3399 0.3334 0.3211 0.3075 0.2981 0.2766 0.2703 0.2572 0.2421 0.2479 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.51131230 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.12483300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85540571 PAW double counting = 62566.76655728 -60946.54921054 entropy T*S EENTRO = 0.00263235 eigenvalues EBANDS = -2634.22440273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01143296 eV energy without entropy = -417.01406531 energy(sigma->0) = -417.01231041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2279 total energy-change (2. order) :-0.6001435E-05 (-0.6158370E-08) number of electron 674.0000015 magnetization -0.0007876 augmentation part 200.1750276 magnetization -0.0006268 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.227100 electrons x Angstroem Tr[quadrupol] -14404.733995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction 8.180502 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83117333 Ewald energy TEWEN = 350068.80047236 -Hartree energ DENC = -399892.12432218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85540357 PAW double counting = 62566.76422610 -60946.54683621 entropy T*S EENTRO = 0.00263241 eigenvalues EBANDS = -2633.54482165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01143896 eV energy without entropy = -417.01407137 energy(sigma->0) = -417.01231643 -------------------------------------------------------------------------------------------------------- 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 -74.0176 2 -74.0162 3 -74.0182 4 -74.0146 5 -74.0132 6 -73.9971 7 -74.0151 8 -74.0129 9 -73.9983 10 -74.0136 11 -74.0155 12 -74.0144 13 -73.9978 14 -74.0124 15 -74.0129 16 -73.9981 17 -74.5185 18 -74.5110 19 -74.5181 20 -74.5012 21 -74.5168 22 -74.5021 23 -74.5125 24 -74.4820 25 -74.5177 26 -74.5201 27 -74.5036 28 -74.4893 29 -74.5328 30 -74.5278 31 -74.4851 32 -74.5287 33 -74.4805 34 -74.4718 35 -74.4932 36 -74.4846 37 -74.4824 38 -74.4876 39 -74.4883 40 -74.4823 41 -74.4826 42 -74.4918 43 -74.4890 44 -74.4879 45 -74.4863 46 -74.4918 47 -74.4885 48 -74.4801 49 -74.0283 50 -73.9589 51 -74.2967 52 -73.9664 53 -73.9615 54 -73.9808 55 -73.9556 56 -73.9961 57 -73.9599 58 -73.9610 59 -73.9765 60 -73.9902 61 -73.9898 62 -73.9745 63 -73.9969 64 -73.9894 65 -41.5569 66 -41.3084 67 -40.0403 68 -40.8178 69 -78.2300 70 -77.3518 71 -75.7583 72 -76.0956 73 -94.1267 E-fermi : -0.3210 XC(G=0): -5.1556 alpha+bet : -5.3717 Fermi energy: -0.3210242622 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3880 1.00000 2 -22.6784 1.00000 3 -21.6765 1.00000 4 -20.6507 1.00000 5 -10.3892 1.00000 6 -10.2129 1.00000 7 -9.9478 1.00000 8 -9.6781 1.00000 9 -8.5994 1.00000 10 -8.1192 1.00000 11 -8.1139 1.00000 12 -8.1119 1.00000 13 -8.1075 1.00000 14 -8.1017 1.00000 15 -8.1000 1.00000 16 -7.8465 1.00000 17 -7.4706 1.00000 18 -7.4161 1.00000 19 -7.2134 1.00000 20 -7.1780 1.00000 21 -7.1738 1.00000 22 -7.1298 1.00000 23 -7.0350 1.00000 24 -7.0337 1.00000 25 -7.0324 1.00000 26 -7.0283 1.00000 27 -7.0268 1.00000 28 -7.0248 1.00000 29 -7.0233 1.00000 30 -7.0211 1.00000 31 -6.8796 1.00000 32 -6.5730 1.00000 33 -6.5691 1.00000 34 -6.5642 1.00000 35 -6.3059 1.00000 36 -6.2822 1.00000 37 -6.2816 1.00000 38 -6.2806 1.00000 39 -6.2684 1.00000 40 -6.2656 1.00000 41 -6.2633 1.00000 42 -6.2616 1.00000 43 -6.2595 1.00000 44 -6.2587 1.00000 45 -6.2577 1.00000 46 -6.2558 1.00000 47 -6.2551 1.00000 48 -6.2524 1.00000 49 -6.2513 1.00000 50 -6.2382 1.00000 51 -6.1738 1.00000 52 -6.1719 1.00000 53 -6.1675 1.00000 54 -6.1255 1.00000 55 -6.1237 1.00000 56 -6.1134 1.00000 57 -6.1094 1.00000 58 -6.1044 1.00000 59 -6.1008 1.00000 60 -6.0599 1.00000 61 -5.9583 1.00000 62 -5.9116 1.00000 63 -5.9085 1.00000 64 -5.9066 1.00000 65 -5.9012 1.00000 66 -5.8923 1.00000 67 -5.8307 1.00000 68 -5.7877 1.00000 69 -5.7848 1.00000 70 -5.7802 1.00000 71 -5.7785 1.00000 72 -5.7770 1.00000 73 -5.7374 1.00000 74 -5.4444 1.00000 75 -5.4352 1.00000 76 -5.4334 1.00000 77 -5.4321 1.00000 78 -5.4305 1.00000 79 -5.4282 1.00000 80 -5.3774 1.00000 81 -5.3544 1.00000 82 -5.3495 1.00000 83 -5.2907 1.00000 84 -5.2834 1.00000 85 -5.2798 1.00000 86 -5.2794 1.00000 87 -5.2786 1.00000 88 -5.2607 1.00000 89 -5.2435 1.00000 90 -5.2424 1.00000 91 -5.2378 1.00000 92 -5.2349 1.00000 93 -5.2309 1.00000 94 -5.2280 1.00000 95 -4.9737 1.00000 96 -4.8513 1.00000 97 -4.8389 1.00000 98 -4.8363 1.00000 99 -4.8329 1.00000 100 -4.8268 1.00000 101 -4.8005 1.00000 102 -4.7795 1.00000 103 -4.7777 1.00000 104 -4.7719 1.00000 105 -4.7689 1.00000 106 -4.7673 1.00000 107 -4.7659 1.00000 108 -4.7651 1.00000 109 -4.7608 1.00000 110 -4.7605 1.00000 111 -4.7564 1.00000 112 -4.7536 1.00000 113 -4.7195 1.00000 114 -4.6286 1.00000 115 -4.6216 1.00000 116 -4.6178 1.00000 117 -4.6150 1.00000 118 -4.6133 1.00000 119 -4.5528 1.00000 120 -4.4244 1.00000 121 -4.3506 1.00000 122 -4.3396 1.00000 123 -4.3349 1.00000 124 -4.3310 1.00000 125 -4.3279 1.00000 126 -4.3245 1.00000 127 -4.3211 1.00000 128 -4.3205 1.00000 129 -4.2721 1.00000 130 -4.2343 1.00000 131 -4.2290 1.00000 132 -4.2159 1.00000 133 -4.1861 1.00000 134 -4.1817 1.00000 135 -4.1687 1.00000 136 -4.1674 1.00000 137 -4.1640 1.00000 138 -4.1626 1.00000 139 -4.1383 1.00000 140 -4.0292 1.00000 141 -4.0203 1.00000 142 -4.0163 1.00000 143 -4.0122 1.00000 144 -4.0097 1.00000 145 -4.0047 1.00000 146 -4.0018 1.00000 147 -3.9977 1.00000 148 -3.9775 1.00000 149 -3.8915 1.00000 150 -3.8894 1.00000 151 -3.7991 1.00000 152 -3.7956 1.00000 153 -3.7905 1.00000 154 -3.7891 1.00000 155 -3.7846 1.00000 156 -3.7672 1.00000 157 -3.7107 1.00000 158 -3.7034 1.00000 159 -3.6999 1.00000 160 -3.5584 1.00000 161 -3.5437 1.00000 162 -3.5432 1.00000 163 -3.5403 1.00000 164 -3.5376 1.00000 165 -3.5284 1.00000 166 -3.4686 1.00000 167 -3.4574 1.00000 168 -3.4529 1.00000 169 -3.4500 1.00000 170 -3.4387 1.00000 171 -3.4332 1.00000 172 -3.4296 1.00000 173 -3.4268 1.00000 174 -3.3833 1.00000 175 -3.3793 1.00000 176 -3.3672 1.00000 177 -3.3574 1.00000 178 -3.3522 1.00000 179 -3.3499 1.00000 180 -3.3489 1.00000 181 -3.3462 1.00000 182 -3.3437 1.00000 183 -3.3425 1.00000 184 -3.3401 1.00000 185 -3.3379 1.00000 186 -3.3352 1.00000 187 -3.3312 1.00000 188 -3.3307 1.00000 189 -3.3246 1.00000 190 -3.3232 1.00000 191 -3.3206 1.00000 192 -3.3187 1.00000 193 -3.3080 1.00000 194 -3.2697 1.00000 195 -3.2083 1.00000 196 -3.2068 1.00000 197 -3.1985 1.00000 198 -3.1945 1.00000 199 -3.1923 1.00000 200 -3.1884 1.00000 201 -3.1463 1.00000 202 -3.1459 1.00000 203 -3.1385 1.00000 204 -3.1301 1.00000 205 -3.1244 1.00000 206 -3.1025 1.00000 207 -3.0913 1.00000 208 -3.0495 1.00000 209 -3.0455 1.00000 210 -3.0442 1.00000 211 -3.0243 1.00000 212 -3.0210 1.00000 213 -3.0171 1.00000 214 -3.0001 1.00000 215 -2.9785 1.00000 216 -2.9254 1.00000 217 -2.7618 1.00000 218 -2.6450 1.00000 219 -2.6411 1.00000 220 -2.6401 1.00000 221 -2.6387 1.00000 222 -2.6362 1.00000 223 -2.6314 1.00000 224 -2.5661 1.00000 225 -2.5640 1.00000 226 -2.5618 1.00000 227 -2.5574 1.00000 228 -2.5571 1.00000 229 -2.5531 1.00000 230 -2.5404 1.00000 231 -2.5366 1.00000 232 -2.5316 1.00000 233 -2.4540 1.00000 234 -2.4447 1.00000 235 -2.4190 1.00000 236 -2.3798 1.00000 237 -2.3758 1.00000 238 -2.3698 1.00000 239 -2.3680 1.00000 240 -2.3657 1.00000 241 -2.3571 1.00000 242 -2.2845 1.00000 243 -2.2662 1.00000 244 -2.2620 1.00000 245 -2.2571 1.00000 246 -2.2551 1.00000 247 -2.1602 1.00000 248 -2.0042 1.00000 249 -1.9957 1.00000 250 -1.9928 1.00000 251 -1.9748 1.00000 252 -1.9741 1.00000 253 -1.9724 1.00000 254 -1.9208 1.00000 255 -1.9070 1.00000 256 -1.9010 1.00000 257 -1.8906 1.00000 258 -1.8791 1.00000 259 -1.8746 1.00000 260 -1.8729 1.00000 261 -1.8716 1.00000 262 -1.8402 1.00000 263 -1.8399 1.00000 264 -1.8366 1.00000 265 -1.8345 1.00000 266 -1.8335 1.00000 267 -1.8279 1.00000 268 -1.6967 1.00000 269 -1.6882 1.00000 270 -1.6858 1.00000 271 -1.6721 1.00000 272 -1.6709 1.00000 273 -1.6548 1.00000 274 -1.6526 1.00000 275 -1.6074 1.00000 276 -1.5954 1.00000 277 -1.5909 1.00000 278 -1.5874 1.00000 279 -1.5672 1.00000 280 -1.5494 1.00000 281 -1.5472 1.00000 282 -1.5400 1.00000 283 -1.5352 1.00000 284 -1.5327 1.00000 285 -1.5316 1.00000 286 -1.5260 1.00000 287 -1.4045 1.00000 288 -1.4039 1.00000 289 -1.3913 1.00000 290 -1.3888 1.00000 291 -1.3847 1.00000 292 -1.3823 1.00000 293 -1.3553 1.00000 294 -1.3247 1.00000 295 -1.2853 1.00000 296 -1.2807 1.00000 297 -1.2687 1.00000 298 -1.0951 1.00000 299 -1.0901 1.00000 300 -1.0607 1.00000 301 -0.8923 1.00000 302 -0.8831 1.00000 303 -0.8620 1.00000 304 -0.8555 1.00000 305 -0.8527 1.00000 306 -0.8491 1.00000 307 -0.8087 1.00000 308 -0.8066 1.00000 309 -0.7691 1.00000 310 -0.6686 1.00000 311 -0.6614 1.00000 312 -0.6584 1.00000 313 -0.6528 1.00000 314 -0.6502 1.00000 315 -0.5860 1.00000 316 -0.5586 1.00000 317 -0.5494 1.00000 318 -0.4849 1.00002 319 -0.4599 1.00031 320 -0.4578 1.00038 321 -0.4502 1.00079 322 -0.3534 0.94018 323 -0.3434 0.83982 324 -0.2983 0.15647 325 -0.2955 0.12428 326 -0.2815 0.01246 327 -0.2801 0.00537 328 -0.2785 -0.00192 329 -0.2762 -0.01076 330 -0.2757 -0.01254 331 -0.2724 -0.02193 332 -0.2701 -0.02686 333 -0.2692 -0.02854 334 -0.2681 -0.03017 335 -0.2501 -0.03108 336 -0.2328 -0.01582 337 -0.2299 -0.01355 338 -0.2273 -0.01174 339 -0.0804 -0.00000 340 -0.0770 -0.00000 341 -0.0645 -0.00000 342 -0.0562 -0.00000 343 -0.0542 -0.00000 344 -0.0514 -0.00000 345 -0.0476 -0.00000 346 -0.0474 -0.00000 347 -0.0285 -0.00000 348 -0.0270 -0.00000 349 -0.0229 -0.00000 350 -0.0190 -0.00000 351 -0.0166 -0.00000 352 -0.0139 -0.00000 353 0.1186 -0.00000 354 0.2384 -0.00000 355 0.2405 -0.00000 356 0.2439 -0.00000 357 0.2670 -0.00000 358 0.2692 -0.00000 359 0.2805 -0.00000 360 0.3831 -0.00000 361 0.6161 -0.00000 362 0.6204 -0.00000 363 0.6738 -0.00000 364 1.7301 0.00000 365 1.7310 0.00000 366 1.7327 0.00000 367 1.7351 0.00000 368 1.7362 0.00000 369 1.7370 0.00000 370 1.9600 0.00000 371 2.0172 0.00000 372 2.0472 0.00000 373 2.0555 0.00000 374 2.0690 0.00000 375 2.0722 0.00000 376 2.0816 0.00000 377 2.0861 0.00000 378 2.2118 0.00000 379 2.2482 0.00000 380 2.2524 0.00000 381 2.2621 0.00000 382 2.2689 0.00000 383 2.2746 0.00000 384 2.3053 0.00000 385 2.4012 0.00000 386 2.4058 0.00000 387 2.4419 0.00000 388 2.6347 0.00000 389 2.7500 0.00000 390 2.7569 0.00000 391 2.7621 0.00000 392 3.3557 0.00000 393 3.3809 0.00000 394 3.3860 0.00000 395 3.3930 0.00000 396 3.4087 0.00000 397 3.4946 0.00000 398 4.0982 0.00000 399 4.1796 0.00000 400 4.2615 0.00000 401 4.3644 0.00000 402 4.3902 0.00000 403 4.4569 0.00000 404 4.6490 0.00000 405 5.1496 0.00000 406 5.2045 0.00000 407 5.2097 0.00000 408 5.2324 0.00000 409 5.2595 0.00000 410 5.2673 0.00000 411 5.3178 0.00000 412 5.3651 0.00000 413 5.4698 0.00000 414 5.6250 0.00000 415 5.6431 0.00000 416 5.7167 0.00000 417 5.7403 0.00000 418 5.7714 0.00000 419 5.7938 0.00000 420 5.9155 0.00000 421 5.9629 0.00000 422 6.0565 0.00000 423 6.0961 0.00000 424 6.2084 0.00000 425 6.2459 0.00000 426 6.2976 0.00000 427 6.3210 0.00000 428 6.3736 0.00000 429 6.4078 0.00000 430 6.5944 0.00000 431 6.7009 0.00000 432 6.7927 0.00000 433 6.8078 0.00000 434 6.8595 0.00000 435 6.8954 0.00000 436 6.9298 0.00000 437 7.0376 0.00000 438 7.0530 0.00000 439 7.0672 0.00000 440 7.0787 0.00000 441 7.1850 0.00000 442 7.2254 0.00000 443 7.2952 0.00000 444 7.3504 0.00000 445 7.3865 0.00000 446 7.4156 0.00000 447 7.4682 0.00000 448 7.5111 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6763 1.00000 4 -20.6506 1.00000 5 -10.3888 1.00000 6 -10.2128 1.00000 7 -9.7062 1.00000 8 -9.6763 1.00000 9 -9.0248 1.00000 10 -8.4170 1.00000 11 -8.4141 1.00000 12 -8.3601 1.00000 13 -7.8584 1.00000 14 -7.7115 1.00000 15 -7.5261 1.00000 16 -7.5235 1.00000 17 -7.3947 1.00000 18 -7.2386 1.00000 19 -7.2223 1.00000 20 -7.1904 1.00000 21 -7.1883 1.00000 22 -7.1831 1.00000 23 -7.0366 1.00000 24 -7.0069 1.00000 25 -6.9639 1.00000 26 -6.9398 1.00000 27 -6.8478 1.00000 28 -6.8441 1.00000 29 -6.8088 1.00000 30 -6.7830 1.00000 31 -6.7761 1.00000 32 -6.6875 1.00000 33 -6.6778 1.00000 34 -6.6418 1.00000 35 -6.5662 1.00000 36 -6.5622 1.00000 37 -6.5484 1.00000 38 -6.4590 1.00000 39 -6.4459 1.00000 40 -6.4432 1.00000 41 -6.4242 1.00000 42 -6.4193 1.00000 43 -6.3309 1.00000 44 -6.3178 1.00000 45 -6.3013 1.00000 46 -6.2753 1.00000 47 -6.2526 1.00000 48 -6.2054 1.00000 49 -6.1990 1.00000 50 -6.1387 1.00000 51 -6.1368 1.00000 52 -6.1157 1.00000 53 -6.1104 1.00000 54 -6.0990 1.00000 55 -6.0987 1.00000 56 -6.0859 1.00000 57 -6.0636 1.00000 58 -6.0568 1.00000 59 -6.0462 1.00000 60 -6.0392 1.00000 61 -6.0350 1.00000 62 -6.0303 1.00000 63 -6.0282 1.00000 64 -6.0253 1.00000 65 -5.9609 1.00000 66 -5.9553 1.00000 67 -5.9009 1.00000 68 -5.8741 1.00000 69 -5.8533 1.00000 70 -5.8151 1.00000 71 -5.7796 1.00000 72 -5.7539 1.00000 73 -5.7080 1.00000 74 -5.7012 1.00000 75 -5.6998 1.00000 76 -5.6596 1.00000 77 -5.6149 1.00000 78 -5.6073 1.00000 79 -5.5025 1.00000 80 -5.4993 1.00000 81 -5.3952 1.00000 82 -5.3881 1.00000 83 -5.3400 1.00000 84 -5.3328 1.00000 85 -5.3057 1.00000 86 -5.2833 1.00000 87 -5.2701 1.00000 88 -5.1788 1.00000 89 -5.1725 1.00000 90 -5.1601 1.00000 91 -5.1553 1.00000 92 -5.1210 1.00000 93 -5.0982 1.00000 94 -5.0951 1.00000 95 -5.0861 1.00000 96 -5.0493 1.00000 97 -4.9988 1.00000 98 -4.9856 1.00000 99 -4.9554 1.00000 100 -4.9237 1.00000 101 -4.8971 1.00000 102 -4.8794 1.00000 103 -4.8658 1.00000 104 -4.8400 1.00000 105 -4.8333 1.00000 106 -4.8212 1.00000 107 -4.8115 1.00000 108 -4.7766 1.00000 109 -4.7143 1.00000 110 -4.7046 1.00000 111 -4.6843 1.00000 112 -4.6654 1.00000 113 -4.6505 1.00000 114 -4.6398 1.00000 115 -4.5953 1.00000 116 -4.5836 1.00000 117 -4.5510 1.00000 118 -4.4664 1.00000 119 -4.4535 1.00000 120 -4.4486 1.00000 121 -4.4193 1.00000 122 -4.4100 1.00000 123 -4.3663 1.00000 124 -4.3368 1.00000 125 -4.3310 1.00000 126 -4.2516 1.00000 127 -4.2499 1.00000 128 -4.2439 1.00000 129 -4.2402 1.00000 130 -4.2211 1.00000 131 -4.2073 1.00000 132 -4.1476 1.00000 133 -4.1420 1.00000 134 -4.1409 1.00000 135 -4.1309 1.00000 136 -4.1210 1.00000 137 -4.0872 1.00000 138 -4.0861 1.00000 139 -4.0738 1.00000 140 -4.0495 1.00000 141 -4.0449 1.00000 142 -4.0142 1.00000 143 -4.0116 1.00000 144 -3.9823 1.00000 145 -3.9595 1.00000 146 -3.9366 1.00000 147 -3.8633 1.00000 148 -3.8484 1.00000 149 -3.8391 1.00000 150 -3.8333 1.00000 151 -3.8240 1.00000 152 -3.8213 1.00000 153 -3.8020 1.00000 154 -3.7610 1.00000 155 -3.7511 1.00000 156 -3.7279 1.00000 157 -3.7113 1.00000 158 -3.7056 1.00000 159 -3.6888 1.00000 160 -3.6820 1.00000 161 -3.6462 1.00000 162 -3.6424 1.00000 163 -3.6381 1.00000 164 -3.6241 1.00000 165 -3.6202 1.00000 166 -3.6084 1.00000 167 -3.5871 1.00000 168 -3.5799 1.00000 169 -3.5753 1.00000 170 -3.5288 1.00000 171 -3.5216 1.00000 172 -3.5053 1.00000 173 -3.4900 1.00000 174 -3.4850 1.00000 175 -3.4778 1.00000 176 -3.4549 1.00000 177 -3.4493 1.00000 178 -3.4377 1.00000 179 -3.4352 1.00000 180 -3.4302 1.00000 181 -3.3765 1.00000 182 -3.3655 1.00000 183 -3.3409 1.00000 184 -3.3309 1.00000 185 -3.3226 1.00000 186 -3.3092 1.00000 187 -3.3059 1.00000 188 -3.2971 1.00000 189 -3.2895 1.00000 190 -3.2857 1.00000 191 -3.2747 1.00000 192 -3.2697 1.00000 193 -3.2584 1.00000 194 -3.2466 1.00000 195 -3.2404 1.00000 196 -3.2323 1.00000 197 -3.2133 1.00000 198 -3.1890 1.00000 199 -3.1732 1.00000 200 -3.0894 1.00000 201 -3.0711 1.00000 202 -3.0528 1.00000 203 -2.9953 1.00000 204 -2.9861 1.00000 205 -2.9770 1.00000 206 -2.9716 1.00000 207 -2.9609 1.00000 208 -2.9462 1.00000 209 -2.8756 1.00000 210 -2.8591 1.00000 211 -2.8529 1.00000 212 -2.8463 1.00000 213 -2.8392 1.00000 214 -2.7666 1.00000 215 -2.7025 1.00000 216 -2.6922 1.00000 217 -2.6882 1.00000 218 -2.6774 1.00000 219 -2.6641 1.00000 220 -2.6405 1.00000 221 -2.5315 1.00000 222 -2.5236 1.00000 223 -2.5182 1.00000 224 -2.5136 1.00000 225 -2.5074 1.00000 226 -2.5025 1.00000 227 -2.4985 1.00000 228 -2.4958 1.00000 229 -2.4924 1.00000 230 -2.4853 1.00000 231 -2.4777 1.00000 232 -2.4583 1.00000 233 -2.4251 1.00000 234 -2.4185 1.00000 235 -2.4066 1.00000 236 -2.3991 1.00000 237 -2.3187 1.00000 238 -2.3120 1.00000 239 -2.3023 1.00000 240 -2.2938 1.00000 241 -2.2588 1.00000 242 -2.2342 1.00000 243 -2.2285 1.00000 244 -2.1712 1.00000 245 -2.1235 1.00000 246 -2.1051 1.00000 247 -2.1017 1.00000 248 -2.0607 1.00000 249 -2.0474 1.00000 250 -2.0285 1.00000 251 -2.0223 1.00000 252 -1.9312 1.00000 253 -1.9228 1.00000 254 -1.9149 1.00000 255 -1.9046 1.00000 256 -1.8483 1.00000 257 -1.8416 1.00000 258 -1.7703 1.00000 259 -1.7246 1.00000 260 -1.7196 1.00000 261 -1.7125 1.00000 262 -1.7034 1.00000 263 -1.6918 1.00000 264 -1.6832 1.00000 265 -1.6663 1.00000 266 -1.6485 1.00000 267 -1.5675 1.00000 268 -1.5476 1.00000 269 -1.5341 1.00000 270 -1.5285 1.00000 271 -1.5272 1.00000 272 -1.5146 1.00000 273 -1.4807 1.00000 274 -1.4641 1.00000 275 -1.4512 1.00000 276 -1.4398 1.00000 277 -1.4321 1.00000 278 -1.4264 1.00000 279 -1.4220 1.00000 280 -1.4113 1.00000 281 -1.3965 1.00000 282 -1.3866 1.00000 283 -1.3623 1.00000 284 -1.3494 1.00000 285 -1.3318 1.00000 286 -1.3082 1.00000 287 -1.2995 1.00000 288 -1.2628 1.00000 289 -1.2501 1.00000 290 -1.2402 1.00000 291 -1.2348 1.00000 292 -1.1811 1.00000 293 -1.1753 1.00000 294 -1.1694 1.00000 295 -1.1646 1.00000 296 -1.1389 1.00000 297 -1.1060 1.00000 298 -1.0105 1.00000 299 -0.9951 1.00000 300 -0.9698 1.00000 301 -0.9614 1.00000 302 -0.9491 1.00000 303 -0.9421 1.00000 304 -0.9236 1.00000 305 -0.8966 1.00000 306 -0.8751 1.00000 307 -0.8377 1.00000 308 -0.8345 1.00000 309 -0.8119 1.00000 310 -0.7691 1.00000 311 -0.7597 1.00000 312 -0.7577 1.00000 313 -0.7346 1.00000 314 -0.7078 1.00000 315 -0.6884 1.00000 316 -0.6859 1.00000 317 -0.6436 1.00000 318 -0.6374 1.00000 319 -0.6297 1.00000 320 -0.6238 1.00000 321 -0.5773 1.00000 322 -0.5730 1.00000 323 -0.5404 1.00000 324 -0.5295 1.00000 325 -0.5108 1.00000 326 -0.5059 1.00000 327 -0.5028 1.00000 328 -0.4980 1.00000 329 -0.4892 1.00001 330 -0.4613 1.00027 331 -0.4570 1.00041 332 -0.4519 1.00067 333 -0.4494 1.00085 334 -0.4296 1.00441 335 -0.4265 1.00552 336 -0.3775 1.03388 337 -0.3415 0.81610 338 -0.3182 0.45262 339 -0.3090 0.30217 340 -0.2968 0.13835 341 -0.2569 -0.03498 342 -0.2524 -0.03272 343 -0.2469 -0.02840 344 -0.2451 -0.02678 345 -0.2353 -0.01793 346 -0.2318 -0.01501 347 -0.2159 -0.00564 348 -0.2149 -0.00529 349 -0.0888 -0.00000 350 -0.0660 -0.00000 351 -0.0548 -0.00000 352 -0.0160 -0.00000 353 -0.0069 -0.00000 354 0.0080 -0.00000 355 0.0139 -0.00000 356 0.0222 -0.00000 357 0.2200 -0.00000 358 0.3268 -0.00000 359 0.3441 -0.00000 360 0.3473 -0.00000 361 0.4580 -0.00000 362 0.5054 -0.00000 363 0.5148 -0.00000 364 0.5240 -0.00000 365 0.6287 -0.00000 366 1.1671 0.00000 367 1.2739 0.00000 368 1.2818 0.00000 369 1.3561 0.00000 370 1.4699 0.00000 371 1.5635 0.00000 372 1.6129 0.00000 373 1.6495 0.00000 374 1.6517 0.00000 375 1.7500 0.00000 376 1.8601 0.00000 377 1.9692 0.00000 378 1.9821 0.00000 379 2.1476 0.00000 380 2.1598 0.00000 381 2.5248 0.00000 382 2.6443 0.00000 383 2.6654 0.00000 384 2.6857 0.00000 385 2.7292 0.00000 386 2.8747 0.00000 387 2.9881 0.00000 388 3.1940 0.00000 389 3.1956 0.00000 390 3.2369 0.00000 391 3.2596 0.00000 392 3.6653 0.00000 393 3.7068 0.00000 394 3.7937 0.00000 395 3.8565 0.00000 396 3.9299 0.00000 397 3.9744 0.00000 398 4.0022 0.00000 399 4.1157 0.00000 400 4.1372 0.00000 401 4.5852 0.00000 402 4.9079 0.00000 403 4.9283 0.00000 404 4.9549 0.00000 405 5.0985 0.00000 406 5.1481 0.00000 407 5.2363 0.00000 408 5.2553 0.00000 409 5.3191 0.00000 410 5.3460 0.00000 411 5.3758 0.00000 412 5.4387 0.00000 413 5.5994 0.00000 414 5.6379 0.00000 415 5.6766 0.00000 416 5.7656 0.00000 417 5.8133 0.00000 418 5.8305 0.00000 419 5.8524 0.00000 420 5.8636 0.00000 421 5.8685 0.00000 422 5.8794 0.00000 423 5.9240 0.00000 424 5.9576 0.00000 425 6.0001 0.00000 426 6.0591 0.00000 427 6.2232 0.00000 428 6.2769 0.00000 429 6.3951 0.00000 430 6.4336 0.00000 431 6.5083 0.00000 432 6.5470 0.00000 433 6.5947 0.00000 434 6.6224 0.00000 435 6.6433 0.00000 436 6.6675 0.00000 437 6.6781 0.00000 438 6.7091 0.00000 439 6.7650 0.00000 440 6.8003 0.00000 441 6.8233 0.00000 442 6.8920 0.00000 443 6.9214 0.00000 444 7.0223 0.00000 445 7.0804 0.00000 446 7.1347 0.00000 447 7.2391 0.00000 448 7.3625 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6764 1.00000 4 -20.6506 1.00000 5 -10.3889 1.00000 6 -10.2127 1.00000 7 -9.7052 1.00000 8 -9.6771 1.00000 9 -9.0251 1.00000 10 -8.4174 1.00000 11 -8.4133 1.00000 12 -8.3601 1.00000 13 -7.8572 1.00000 14 -7.7141 1.00000 15 -7.5259 1.00000 16 -7.5227 1.00000 17 -7.3968 1.00000 18 -7.2382 1.00000 19 -7.2222 1.00000 20 -7.1899 1.00000 21 -7.1888 1.00000 22 -7.1845 1.00000 23 -7.0328 1.00000 24 -7.0063 1.00000 25 -6.9651 1.00000 26 -6.9397 1.00000 27 -6.8483 1.00000 28 -6.8436 1.00000 29 -6.8081 1.00000 30 -6.7826 1.00000 31 -6.7756 1.00000 32 -6.6881 1.00000 33 -6.6787 1.00000 34 -6.6427 1.00000 35 -6.5668 1.00000 36 -6.5618 1.00000 37 -6.5516 1.00000 38 -6.4594 1.00000 39 -6.4461 1.00000 40 -6.4432 1.00000 41 -6.4249 1.00000 42 -6.4179 1.00000 43 -6.3323 1.00000 44 -6.3181 1.00000 45 -6.3015 1.00000 46 -6.2752 1.00000 47 -6.2513 1.00000 48 -6.2037 1.00000 49 -6.1971 1.00000 50 -6.1385 1.00000 51 -6.1355 1.00000 52 -6.1158 1.00000 53 -6.1102 1.00000 54 -6.0992 1.00000 55 -6.0986 1.00000 56 -6.0858 1.00000 57 -6.0649 1.00000 58 -6.0571 1.00000 59 -6.0441 1.00000 60 -6.0384 1.00000 61 -6.0346 1.00000 62 -6.0311 1.00000 63 -6.0270 1.00000 64 -6.0204 1.00000 65 -5.9625 1.00000 66 -5.9542 1.00000 67 -5.9061 1.00000 68 -5.8747 1.00000 69 -5.8543 1.00000 70 -5.8149 1.00000 71 -5.7785 1.00000 72 -5.7535 1.00000 73 -5.7078 1.00000 74 -5.7005 1.00000 75 -5.6975 1.00000 76 -5.6587 1.00000 77 -5.6168 1.00000 78 -5.6083 1.00000 79 -5.5037 1.00000 80 -5.4998 1.00000 81 -5.3936 1.00000 82 -5.3899 1.00000 83 -5.3371 1.00000 84 -5.3329 1.00000 85 -5.2998 1.00000 86 -5.2834 1.00000 87 -5.2784 1.00000 88 -5.1789 1.00000 89 -5.1730 1.00000 90 -5.1608 1.00000 91 -5.1545 1.00000 92 -5.1101 1.00000 93 -5.0991 1.00000 94 -5.0877 1.00000 95 -5.0856 1.00000 96 -5.0713 1.00000 97 -4.9916 1.00000 98 -4.9847 1.00000 99 -4.9487 1.00000 100 -4.9247 1.00000 101 -4.9157 1.00000 102 -4.8817 1.00000 103 -4.8607 1.00000 104 -4.8387 1.00000 105 -4.8362 1.00000 106 -4.8237 1.00000 107 -4.8123 1.00000 108 -4.7570 1.00000 109 -4.7102 1.00000 110 -4.7072 1.00000 111 -4.6844 1.00000 112 -4.6746 1.00000 113 -4.6556 1.00000 114 -4.6371 1.00000 115 -4.5969 1.00000 116 -4.5849 1.00000 117 -4.5536 1.00000 118 -4.4615 1.00000 119 -4.4528 1.00000 120 -4.4484 1.00000 121 -4.4222 1.00000 122 -4.4096 1.00000 123 -4.3825 1.00000 124 -4.3347 1.00000 125 -4.3181 1.00000 126 -4.2528 1.00000 127 -4.2496 1.00000 128 -4.2420 1.00000 129 -4.2294 1.00000 130 -4.2215 1.00000 131 -4.2091 1.00000 132 -4.1491 1.00000 133 -4.1417 1.00000 134 -4.1377 1.00000 135 -4.1357 1.00000 136 -4.1176 1.00000 137 -4.0891 1.00000 138 -4.0818 1.00000 139 -4.0727 1.00000 140 -4.0565 1.00000 141 -4.0380 1.00000 142 -4.0167 1.00000 143 -4.0086 1.00000 144 -3.9735 1.00000 145 -3.9554 1.00000 146 -3.9471 1.00000 147 -3.8608 1.00000 148 -3.8493 1.00000 149 -3.8371 1.00000 150 -3.8337 1.00000 151 -3.8241 1.00000 152 -3.8220 1.00000 153 -3.7996 1.00000 154 -3.7591 1.00000 155 -3.7514 1.00000 156 -3.7286 1.00000 157 -3.7122 1.00000 158 -3.7072 1.00000 159 -3.6892 1.00000 160 -3.6817 1.00000 161 -3.6496 1.00000 162 -3.6437 1.00000 163 -3.6399 1.00000 164 -3.6268 1.00000 165 -3.6199 1.00000 166 -3.6100 1.00000 167 -3.5912 1.00000 168 -3.5846 1.00000 169 -3.5800 1.00000 170 -3.5291 1.00000 171 -3.5227 1.00000 172 -3.5010 1.00000 173 -3.4938 1.00000 174 -3.4860 1.00000 175 -3.4818 1.00000 176 -3.4570 1.00000 177 -3.4558 1.00000 178 -3.4404 1.00000 179 -3.4368 1.00000 180 -3.4314 1.00000 181 -3.3750 1.00000 182 -3.3633 1.00000 183 -3.3416 1.00000 184 -3.3286 1.00000 185 -3.3237 1.00000 186 -3.3086 1.00000 187 -3.3043 1.00000 188 -3.2971 1.00000 189 -3.2892 1.00000 190 -3.2840 1.00000 191 -3.2722 1.00000 192 -3.2623 1.00000 193 -3.2554 1.00000 194 -3.2461 1.00000 195 -3.2422 1.00000 196 -3.2313 1.00000 197 -3.2184 1.00000 198 -3.1870 1.00000 199 -3.1726 1.00000 200 -3.0839 1.00000 201 -3.0689 1.00000 202 -3.0625 1.00000 203 -2.9967 1.00000 204 -2.9836 1.00000 205 -2.9799 1.00000 206 -2.9709 1.00000 207 -2.9643 1.00000 208 -2.9377 1.00000 209 -2.8751 1.00000 210 -2.8591 1.00000 211 -2.8508 1.00000 212 -2.8448 1.00000 213 -2.8361 1.00000 214 -2.7659 1.00000 215 -2.7020 1.00000 216 -2.6930 1.00000 217 -2.6890 1.00000 218 -2.6801 1.00000 219 -2.6712 1.00000 220 -2.6386 1.00000 221 -2.5331 1.00000 222 -2.5236 1.00000 223 -2.5203 1.00000 224 -2.5138 1.00000 225 -2.5063 1.00000 226 -2.5018 1.00000 227 -2.4995 1.00000 228 -2.4969 1.00000 229 -2.4949 1.00000 230 -2.4922 1.00000 231 -2.4702 1.00000 232 -2.4598 1.00000 233 -2.4282 1.00000 234 -2.4159 1.00000 235 -2.4068 1.00000 236 -2.3969 1.00000 237 -2.3141 1.00000 238 -2.3091 1.00000 239 -2.3046 1.00000 240 -2.3031 1.00000 241 -2.2536 1.00000 242 -2.2331 1.00000 243 -2.2188 1.00000 244 -2.1664 1.00000 245 -2.1246 1.00000 246 -2.1088 1.00000 247 -2.1039 1.00000 248 -2.0568 1.00000 249 -2.0481 1.00000 250 -2.0260 1.00000 251 -2.0226 1.00000 252 -1.9284 1.00000 253 -1.9244 1.00000 254 -1.9203 1.00000 255 -1.9043 1.00000 256 -1.8455 1.00000 257 -1.8418 1.00000 258 -1.7685 1.00000 259 -1.7312 1.00000 260 -1.7190 1.00000 261 -1.7087 1.00000 262 -1.7063 1.00000 263 -1.6908 1.00000 264 -1.6833 1.00000 265 -1.6624 1.00000 266 -1.6492 1.00000 267 -1.5688 1.00000 268 -1.5494 1.00000 269 -1.5355 1.00000 270 -1.5301 1.00000 271 -1.5226 1.00000 272 -1.5177 1.00000 273 -1.4763 1.00000 274 -1.4627 1.00000 275 -1.4490 1.00000 276 -1.4424 1.00000 277 -1.4340 1.00000 278 -1.4286 1.00000 279 -1.4219 1.00000 280 -1.4110 1.00000 281 -1.3944 1.00000 282 -1.3911 1.00000 283 -1.3601 1.00000 284 -1.3521 1.00000 285 -1.3340 1.00000 286 -1.3107 1.00000 287 -1.2966 1.00000 288 -1.2611 1.00000 289 -1.2478 1.00000 290 -1.2413 1.00000 291 -1.2324 1.00000 292 -1.1783 1.00000 293 -1.1751 1.00000 294 -1.1694 1.00000 295 -1.1656 1.00000 296 -1.1395 1.00000 297 -1.1078 1.00000 298 -1.0090 1.00000 299 -0.9959 1.00000 300 -0.9678 1.00000 301 -0.9617 1.00000 302 -0.9477 1.00000 303 -0.9434 1.00000 304 -0.9244 1.00000 305 -0.8984 1.00000 306 -0.8727 1.00000 307 -0.8420 1.00000 308 -0.8361 1.00000 309 -0.8111 1.00000 310 -0.7705 1.00000 311 -0.7589 1.00000 312 -0.7573 1.00000 313 -0.7337 1.00000 314 -0.7084 1.00000 315 -0.6892 1.00000 316 -0.6837 1.00000 317 -0.6424 1.00000 318 -0.6376 1.00000 319 -0.6295 1.00000 320 -0.6263 1.00000 321 -0.5780 1.00000 322 -0.5723 1.00000 323 -0.5397 1.00000 324 -0.5331 1.00000 325 -0.5105 1.00000 326 -0.5064 1.00000 327 -0.5017 1.00000 328 -0.4991 1.00000 329 -0.4894 1.00001 330 -0.4594 1.00032 331 -0.4562 1.00044 332 -0.4533 1.00059 333 -0.4491 1.00087 334 -0.4286 1.00476 335 -0.4232 1.00692 336 -0.3765 1.03305 337 -0.3390 0.78348 338 -0.3160 0.41518 339 -0.3072 0.27534 340 -0.2947 0.11565 341 -0.2561 -0.03469 342 -0.2516 -0.03221 343 -0.2460 -0.02763 344 -0.2431 -0.02500 345 -0.2361 -0.01860 346 -0.2307 -0.01417 347 -0.2167 -0.00600 348 -0.2140 -0.00494 349 -0.0886 -0.00000 350 -0.0660 -0.00000 351 -0.0551 -0.00000 352 -0.0185 -0.00000 353 -0.0092 -0.00000 354 0.0064 -0.00000 355 0.0134 -0.00000 356 0.0217 -0.00000 357 0.2233 -0.00000 358 0.3277 -0.00000 359 0.3434 -0.00000 360 0.3477 -0.00000 361 0.4559 -0.00000 362 0.5063 -0.00000 363 0.5137 -0.00000 364 0.5269 -0.00000 365 0.6298 -0.00000 366 1.1641 0.00000 367 1.2740 0.00000 368 1.2820 0.00000 369 1.3617 0.00000 370 1.4654 0.00000 371 1.5610 0.00000 372 1.6090 0.00000 373 1.6496 0.00000 374 1.6514 0.00000 375 1.7470 0.00000 376 1.8674 0.00000 377 1.9698 0.00000 378 1.9783 0.00000 379 2.1495 0.00000 380 2.1558 0.00000 381 2.5233 0.00000 382 2.6452 0.00000 383 2.6654 0.00000 384 2.6770 0.00000 385 2.7382 0.00000 386 2.8811 0.00000 387 2.9696 0.00000 388 3.1946 0.00000 389 3.1959 0.00000 390 3.2346 0.00000 391 3.2621 0.00000 392 3.6601 0.00000 393 3.7045 0.00000 394 3.8203 0.00000 395 3.8552 0.00000 396 3.9164 0.00000 397 3.9731 0.00000 398 4.0177 0.00000 399 4.1186 0.00000 400 4.1328 0.00000 401 4.5466 0.00000 402 4.9230 0.00000 403 4.9281 0.00000 404 4.9945 0.00000 405 5.1105 0.00000 406 5.1326 0.00000 407 5.1567 0.00000 408 5.2822 0.00000 409 5.3319 0.00000 410 5.3392 0.00000 411 5.4134 0.00000 412 5.4521 0.00000 413 5.6039 0.00000 414 5.6315 0.00000 415 5.6928 0.00000 416 5.7400 0.00000 417 5.8117 0.00000 418 5.8473 0.00000 419 5.8585 0.00000 420 5.8623 0.00000 421 5.8718 0.00000 422 5.8867 0.00000 423 5.9268 0.00000 424 5.9757 0.00000 425 6.0115 0.00000 426 6.0459 0.00000 427 6.2197 0.00000 428 6.3211 0.00000 429 6.3595 0.00000 430 6.4099 0.00000 431 6.4744 0.00000 432 6.4965 0.00000 433 6.5689 0.00000 434 6.6389 0.00000 435 6.6528 0.00000 436 6.6610 0.00000 437 6.6895 0.00000 438 6.7149 0.00000 439 6.7596 0.00000 440 6.7902 0.00000 441 6.8352 0.00000 442 6.8724 0.00000 443 6.9735 0.00000 444 7.0659 0.00000 445 7.0943 0.00000 446 7.1363 0.00000 447 7.2702 0.00000 448 7.3217 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6764 1.00000 4 -20.6506 1.00000 5 -10.3890 1.00000 6 -10.2128 1.00000 7 -9.7054 1.00000 8 -9.6771 1.00000 9 -9.0256 1.00000 10 -8.4155 1.00000 11 -8.4132 1.00000 12 -8.3606 1.00000 13 -7.8594 1.00000 14 -7.7112 1.00000 15 -7.5253 1.00000 16 -7.5219 1.00000 17 -7.3982 1.00000 18 -7.2376 1.00000 19 -7.2216 1.00000 20 -7.1909 1.00000 21 -7.1878 1.00000 22 -7.1870 1.00000 23 -7.0430 1.00000 24 -7.0034 1.00000 25 -6.9627 1.00000 26 -6.9401 1.00000 27 -6.8468 1.00000 28 -6.8452 1.00000 29 -6.8082 1.00000 30 -6.7810 1.00000 31 -6.7728 1.00000 32 -6.6887 1.00000 33 -6.6804 1.00000 34 -6.6417 1.00000 35 -6.5640 1.00000 36 -6.5631 1.00000 37 -6.5499 1.00000 38 -6.4550 1.00000 39 -6.4486 1.00000 40 -6.4445 1.00000 41 -6.4258 1.00000 42 -6.4222 1.00000 43 -6.3293 1.00000 44 -6.3199 1.00000 45 -6.3009 1.00000 46 -6.2757 1.00000 47 -6.2541 1.00000 48 -6.2025 1.00000 49 -6.1981 1.00000 50 -6.1341 1.00000 51 -6.1291 1.00000 52 -6.1162 1.00000 53 -6.1079 1.00000 54 -6.0994 1.00000 55 -6.0980 1.00000 56 -6.0845 1.00000 57 -6.0653 1.00000 58 -6.0559 1.00000 59 -6.0435 1.00000 60 -6.0385 1.00000 61 -6.0345 1.00000 62 -6.0301 1.00000 63 -6.0283 1.00000 64 -6.0258 1.00000 65 -5.9595 1.00000 66 -5.9567 1.00000 67 -5.9016 1.00000 68 -5.8736 1.00000 69 -5.8556 1.00000 70 -5.8183 1.00000 71 -5.7791 1.00000 72 -5.7511 1.00000 73 -5.7059 1.00000 74 -5.7011 1.00000 75 -5.6974 1.00000 76 -5.6574 1.00000 77 -5.6184 1.00000 78 -5.6101 1.00000 79 -5.5001 1.00000 80 -5.4980 1.00000 81 -5.3935 1.00000 82 -5.3884 1.00000 83 -5.3492 1.00000 84 -5.3367 1.00000 85 -5.3021 1.00000 86 -5.2842 1.00000 87 -5.2699 1.00000 88 -5.1866 1.00000 89 -5.1725 1.00000 90 -5.1634 1.00000 91 -5.1592 1.00000 92 -5.1141 1.00000 93 -5.1019 1.00000 94 -5.0925 1.00000 95 -5.0842 1.00000 96 -5.0486 1.00000 97 -5.0066 1.00000 98 -4.9890 1.00000 99 -4.9517 1.00000 100 -4.9264 1.00000 101 -4.8808 1.00000 102 -4.8730 1.00000 103 -4.8629 1.00000 104 -4.8381 1.00000 105 -4.8324 1.00000 106 -4.8204 1.00000 107 -4.8130 1.00000 108 -4.7791 1.00000 109 -4.7134 1.00000 110 -4.7047 1.00000 111 -4.6857 1.00000 112 -4.6836 1.00000 113 -4.6556 1.00000 114 -4.6354 1.00000 115 -4.5968 1.00000 116 -4.5811 1.00000 117 -4.5456 1.00000 118 -4.4702 1.00000 119 -4.4560 1.00000 120 -4.4528 1.00000 121 -4.4170 1.00000 122 -4.4058 1.00000 123 -4.3884 1.00000 124 -4.3298 1.00000 125 -4.3084 1.00000 126 -4.2532 1.00000 127 -4.2472 1.00000 128 -4.2396 1.00000 129 -4.2320 1.00000 130 -4.2223 1.00000 131 -4.2054 1.00000 132 -4.1430 1.00000 133 -4.1414 1.00000 134 -4.1332 1.00000 135 -4.1292 1.00000 136 -4.1239 1.00000 137 -4.0859 1.00000 138 -4.0797 1.00000 139 -4.0709 1.00000 140 -4.0595 1.00000 141 -4.0439 1.00000 142 -4.0214 1.00000 143 -4.0149 1.00000 144 -3.9819 1.00000 145 -3.9637 1.00000 146 -3.9440 1.00000 147 -3.8605 1.00000 148 -3.8453 1.00000 149 -3.8385 1.00000 150 -3.8314 1.00000 151 -3.8233 1.00000 152 -3.8207 1.00000 153 -3.7998 1.00000 154 -3.7505 1.00000 155 -3.7499 1.00000 156 -3.7293 1.00000 157 -3.7165 1.00000 158 -3.7118 1.00000 159 -3.6884 1.00000 160 -3.6795 1.00000 161 -3.6542 1.00000 162 -3.6460 1.00000 163 -3.6415 1.00000 164 -3.6304 1.00000 165 -3.6224 1.00000 166 -3.6136 1.00000 167 -3.5994 1.00000 168 -3.5894 1.00000 169 -3.5796 1.00000 170 -3.5336 1.00000 171 -3.5271 1.00000 172 -3.5049 1.00000 173 -3.4951 1.00000 174 -3.4857 1.00000 175 -3.4800 1.00000 176 -3.4626 1.00000 177 -3.4576 1.00000 178 -3.4425 1.00000 179 -3.4391 1.00000 180 -3.4314 1.00000 181 -3.3751 1.00000 182 -3.3666 1.00000 183 -3.3428 1.00000 184 -3.3240 1.00000 185 -3.3210 1.00000 186 -3.3080 1.00000 187 -3.3030 1.00000 188 -3.2920 1.00000 189 -3.2852 1.00000 190 -3.2817 1.00000 191 -3.2677 1.00000 192 -3.2596 1.00000 193 -3.2481 1.00000 194 -3.2429 1.00000 195 -3.2342 1.00000 196 -3.2312 1.00000 197 -3.2173 1.00000 198 -3.1939 1.00000 199 -3.1722 1.00000 200 -3.0757 1.00000 201 -3.0722 1.00000 202 -3.0576 1.00000 203 -2.9955 1.00000 204 -2.9868 1.00000 205 -2.9807 1.00000 206 -2.9678 1.00000 207 -2.9608 1.00000 208 -2.9472 1.00000 209 -2.8772 1.00000 210 -2.8602 1.00000 211 -2.8567 1.00000 212 -2.8485 1.00000 213 -2.8324 1.00000 214 -2.7668 1.00000 215 -2.6991 1.00000 216 -2.6954 1.00000 217 -2.6889 1.00000 218 -2.6822 1.00000 219 -2.6764 1.00000 220 -2.6272 1.00000 221 -2.5398 1.00000 222 -2.5248 1.00000 223 -2.5148 1.00000 224 -2.5132 1.00000 225 -2.5058 1.00000 226 -2.5018 1.00000 227 -2.4985 1.00000 228 -2.4963 1.00000 229 -2.4932 1.00000 230 -2.4910 1.00000 231 -2.4671 1.00000 232 -2.4601 1.00000 233 -2.4241 1.00000 234 -2.4146 1.00000 235 -2.4055 1.00000 236 -2.3951 1.00000 237 -2.3183 1.00000 238 -2.3119 1.00000 239 -2.3048 1.00000 240 -2.3009 1.00000 241 -2.2543 1.00000 242 -2.2283 1.00000 243 -2.2203 1.00000 244 -2.1676 1.00000 245 -2.1264 1.00000 246 -2.1091 1.00000 247 -2.1010 1.00000 248 -2.0486 1.00000 249 -2.0460 1.00000 250 -2.0332 1.00000 251 -2.0213 1.00000 252 -1.9301 1.00000 253 -1.9256 1.00000 254 -1.9163 1.00000 255 -1.9051 1.00000 256 -1.8448 1.00000 257 -1.8394 1.00000 258 -1.7622 1.00000 259 -1.7329 1.00000 260 -1.7236 1.00000 261 -1.7159 1.00000 262 -1.7020 1.00000 263 -1.6944 1.00000 264 -1.6819 1.00000 265 -1.6701 1.00000 266 -1.6493 1.00000 267 -1.5669 1.00000 268 -1.5443 1.00000 269 -1.5403 1.00000 270 -1.5272 1.00000 271 -1.5226 1.00000 272 -1.5215 1.00000 273 -1.4804 1.00000 274 -1.4583 1.00000 275 -1.4542 1.00000 276 -1.4392 1.00000 277 -1.4308 1.00000 278 -1.4242 1.00000 279 -1.4214 1.00000 280 -1.4090 1.00000 281 -1.3960 1.00000 282 -1.3917 1.00000 283 -1.3614 1.00000 284 -1.3491 1.00000 285 -1.3272 1.00000 286 -1.3104 1.00000 287 -1.2977 1.00000 288 -1.2704 1.00000 289 -1.2498 1.00000 290 -1.2394 1.00000 291 -1.2372 1.00000 292 -1.1756 1.00000 293 -1.1729 1.00000 294 -1.1690 1.00000 295 -1.1637 1.00000 296 -1.1391 1.00000 297 -1.1085 1.00000 298 -1.0078 1.00000 299 -0.9962 1.00000 300 -0.9781 1.00000 301 -0.9606 1.00000 302 -0.9469 1.00000 303 -0.9435 1.00000 304 -0.9151 1.00000 305 -0.8976 1.00000 306 -0.8758 1.00000 307 -0.8431 1.00000 308 -0.8331 1.00000 309 -0.8111 1.00000 310 -0.7699 1.00000 311 -0.7581 1.00000 312 -0.7572 1.00000 313 -0.7347 1.00000 314 -0.7092 1.00000 315 -0.6894 1.00000 316 -0.6866 1.00000 317 -0.6399 1.00000 318 -0.6364 1.00000 319 -0.6325 1.00000 320 -0.6280 1.00000 321 -0.5782 1.00000 322 -0.5728 1.00000 323 -0.5409 1.00000 324 -0.5317 1.00000 325 -0.5153 1.00000 326 -0.5077 1.00000 327 -0.5031 1.00000 328 -0.4989 1.00000 329 -0.4874 1.00001 330 -0.4592 1.00033 331 -0.4546 1.00052 332 -0.4512 1.00072 333 -0.4493 1.00086 334 -0.4275 1.00516 335 -0.4232 1.00692 336 -0.3784 1.03446 337 -0.3350 0.72732 338 -0.3136 0.37633 339 -0.3022 0.20444 340 -0.2970 0.14096 341 -0.2543 -0.03387 342 -0.2475 -0.02894 343 -0.2441 -0.02589 344 -0.2412 -0.02322 345 -0.2336 -0.01646 346 -0.2270 -0.01156 347 -0.2166 -0.00593 348 -0.2133 -0.00469 349 -0.0849 -0.00000 350 -0.0661 -0.00000 351 -0.0485 -0.00000 352 -0.0258 -0.00000 353 -0.0123 -0.00000 354 0.0018 -0.00000 355 0.0131 -0.00000 356 0.0164 -0.00000 357 0.2217 -0.00000 358 0.3328 -0.00000 359 0.3443 -0.00000 360 0.3474 -0.00000 361 0.4513 -0.00000 362 0.5012 -0.00000 363 0.5143 -0.00000 364 0.5252 -0.00000 365 0.6289 -0.00000 366 1.1660 0.00000 367 1.2786 0.00000 368 1.2818 0.00000 369 1.3523 0.00000 370 1.4622 0.00000 371 1.5578 0.00000 372 1.6174 0.00000 373 1.6487 0.00000 374 1.6511 0.00000 375 1.7455 0.00000 376 1.8728 0.00000 377 1.9685 0.00000 378 1.9742 0.00000 379 2.1480 0.00000 380 2.1545 0.00000 381 2.5196 0.00000 382 2.6490 0.00000 383 2.6590 0.00000 384 2.7032 0.00000 385 2.7181 0.00000 386 2.8538 0.00000 387 2.9981 0.00000 388 3.1949 0.00000 389 3.1976 0.00000 390 3.2305 0.00000 391 3.2619 0.00000 392 3.6593 0.00000 393 3.7200 0.00000 394 3.7924 0.00000 395 3.8416 0.00000 396 3.9377 0.00000 397 3.9720 0.00000 398 4.0009 0.00000 399 4.1123 0.00000 400 4.1469 0.00000 401 4.5705 0.00000 402 4.9143 0.00000 403 4.9308 0.00000 404 4.9875 0.00000 405 5.1079 0.00000 406 5.1537 0.00000 407 5.1898 0.00000 408 5.2753 0.00000 409 5.3244 0.00000 410 5.3570 0.00000 411 5.3770 0.00000 412 5.4470 0.00000 413 5.6037 0.00000 414 5.6399 0.00000 415 5.6806 0.00000 416 5.7231 0.00000 417 5.7974 0.00000 418 5.8394 0.00000 419 5.8569 0.00000 420 5.8647 0.00000 421 5.8710 0.00000 422 5.8859 0.00000 423 5.9094 0.00000 424 5.9687 0.00000 425 5.9974 0.00000 426 6.0452 0.00000 427 6.1914 0.00000 428 6.3149 0.00000 429 6.3806 0.00000 430 6.4101 0.00000 431 6.4923 0.00000 432 6.5560 0.00000 433 6.5835 0.00000 434 6.6089 0.00000 435 6.6487 0.00000 436 6.6606 0.00000 437 6.6770 0.00000 438 6.7178 0.00000 439 6.7760 0.00000 440 6.7997 0.00000 441 6.8143 0.00000 442 6.9016 0.00000 443 6.9361 0.00000 444 7.0418 0.00000 445 7.0869 0.00000 446 7.1511 0.00000 447 7.2330 0.00000 448 7.3339 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6764 1.00000 4 -20.6507 1.00000 5 -10.3889 1.00000 6 -10.2128 1.00000 7 -9.6784 1.00000 8 -9.2454 1.00000 9 -9.2424 1.00000 10 -9.2316 1.00000 11 -7.9647 1.00000 12 -7.9119 1.00000 13 -7.9068 1.00000 14 -7.8065 1.00000 15 -7.5497 1.00000 16 -7.5408 1.00000 17 -7.5342 1.00000 18 -7.1265 1.00000 19 -7.0727 1.00000 20 -7.0685 1.00000 21 -7.0645 1.00000 22 -7.0583 1.00000 23 -7.0506 1.00000 24 -6.9806 1.00000 25 -6.7897 1.00000 26 -6.7878 1.00000 27 -6.7797 1.00000 28 -6.7663 1.00000 29 -6.7590 1.00000 30 -6.7417 1.00000 31 -6.7088 1.00000 32 -6.7041 1.00000 33 -6.7023 1.00000 34 -6.6987 1.00000 35 -6.6975 1.00000 36 -6.6904 1.00000 37 -6.5734 1.00000 38 -6.5692 1.00000 39 -6.5629 1.00000 40 -6.5565 1.00000 41 -6.5493 1.00000 42 -6.5477 1.00000 43 -6.5063 1.00000 44 -6.5029 1.00000 45 -6.4942 1.00000 46 -6.2911 1.00000 47 -6.2633 1.00000 48 -6.2580 1.00000 49 -6.2556 1.00000 50 -6.2485 1.00000 51 -6.2417 1.00000 52 -6.2401 1.00000 53 -6.1347 1.00000 54 -6.1280 1.00000 55 -6.1220 1.00000 56 -6.1072 1.00000 57 -6.0738 1.00000 58 -6.0724 1.00000 59 -6.0699 1.00000 60 -6.0686 1.00000 61 -6.0671 1.00000 62 -6.0411 1.00000 63 -5.8773 1.00000 64 -5.7900 1.00000 65 -5.7749 1.00000 66 -5.7679 1.00000 67 -5.7633 1.00000 68 -5.7604 1.00000 69 -5.7594 1.00000 70 -5.7543 1.00000 71 -5.7517 1.00000 72 -5.7255 1.00000 73 -5.7130 1.00000 74 -5.7089 1.00000 75 -5.6798 1.00000 76 -5.6389 1.00000 77 -5.6366 1.00000 78 -5.6325 1.00000 79 -5.6021 1.00000 80 -5.5992 1.00000 81 -5.5924 1.00000 82 -5.5046 1.00000 83 -5.5015 1.00000 84 -5.4827 1.00000 85 -5.2934 1.00000 86 -5.2812 1.00000 87 -5.2747 1.00000 88 -5.2033 1.00000 89 -5.1609 1.00000 90 -5.1575 1.00000 91 -5.1529 1.00000 92 -5.1505 1.00000 93 -5.1490 1.00000 94 -5.1452 1.00000 95 -5.1378 1.00000 96 -5.1296 1.00000 97 -5.1221 1.00000 98 -5.0838 1.00000 99 -5.0004 1.00000 100 -4.9924 1.00000 101 -4.9902 1.00000 102 -4.9082 1.00000 103 -4.8896 1.00000 104 -4.8080 1.00000 105 -4.8022 1.00000 106 -4.7985 1.00000 107 -4.7831 1.00000 108 -4.7746 1.00000 109 -4.7673 1.00000 110 -4.7302 1.00000 111 -4.6364 1.00000 112 -4.6339 1.00000 113 -4.6169 1.00000 114 -4.5195 1.00000 115 -4.5135 1.00000 116 -4.4950 1.00000 117 -4.4353 1.00000 118 -4.4182 1.00000 119 -4.4153 1.00000 120 -4.4125 1.00000 121 -4.4096 1.00000 122 -4.4063 1.00000 123 -4.4033 1.00000 124 -4.4001 1.00000 125 -4.3984 1.00000 126 -4.3931 1.00000 127 -4.3916 1.00000 128 -4.3885 1.00000 129 -4.3343 1.00000 130 -4.1331 1.00000 131 -4.1070 1.00000 132 -4.1022 1.00000 133 -4.0882 1.00000 134 -4.0867 1.00000 135 -4.0803 1.00000 136 -4.0727 1.00000 137 -4.0693 1.00000 138 -4.0527 1.00000 139 -4.0400 1.00000 140 -4.0128 1.00000 141 -3.9377 1.00000 142 -3.9336 1.00000 143 -3.9244 1.00000 144 -3.9216 1.00000 145 -3.9147 1.00000 146 -3.9127 1.00000 147 -3.8456 1.00000 148 -3.8409 1.00000 149 -3.8399 1.00000 150 -3.8358 1.00000 151 -3.8346 1.00000 152 -3.8330 1.00000 153 -3.8226 1.00000 154 -3.8100 1.00000 155 -3.8052 1.00000 156 -3.7719 1.00000 157 -3.7618 1.00000 158 -3.7564 1.00000 159 -3.7548 1.00000 160 -3.7393 1.00000 161 -3.7329 1.00000 162 -3.6932 1.00000 163 -3.6817 1.00000 164 -3.6707 1.00000 165 -3.6119 1.00000 166 -3.6091 1.00000 167 -3.5716 1.00000 168 -3.5521 1.00000 169 -3.5480 1.00000 170 -3.5442 1.00000 171 -3.5425 1.00000 172 -3.5370 1.00000 173 -3.5337 1.00000 174 -3.5307 1.00000 175 -3.5266 1.00000 176 -3.5199 1.00000 177 -3.5080 1.00000 178 -3.5049 1.00000 179 -3.4899 1.00000 180 -3.4490 1.00000 181 -3.4470 1.00000 182 -3.4432 1.00000 183 -3.3984 1.00000 184 -3.3929 1.00000 185 -3.3808 1.00000 186 -3.3694 1.00000 187 -3.3667 1.00000 188 -3.3525 1.00000 189 -3.3139 1.00000 190 -3.3043 1.00000 191 -3.2680 1.00000 192 -3.2450 1.00000 193 -3.2248 1.00000 194 -3.2096 1.00000 195 -3.2032 1.00000 196 -3.1928 1.00000 197 -3.1133 1.00000 198 -3.1084 1.00000 199 -3.1062 1.00000 200 -3.0999 1.00000 201 -3.0933 1.00000 202 -3.0743 1.00000 203 -3.0398 1.00000 204 -3.0279 1.00000 205 -3.0023 1.00000 206 -2.9572 1.00000 207 -2.9397 1.00000 208 -2.9356 1.00000 209 -2.8405 1.00000 210 -2.8101 1.00000 211 -2.8048 1.00000 212 -2.7678 1.00000 213 -2.5586 1.00000 214 -2.5493 1.00000 215 -2.5347 1.00000 216 -2.4938 1.00000 217 -2.4867 1.00000 218 -2.4844 1.00000 219 -2.4779 1.00000 220 -2.4737 1.00000 221 -2.4688 1.00000 222 -2.4386 1.00000 223 -2.4320 1.00000 224 -2.4222 1.00000 225 -2.3815 1.00000 226 -2.3715 1.00000 227 -2.3637 1.00000 228 -2.3450 1.00000 229 -2.3362 1.00000 230 -2.3290 1.00000 231 -2.3200 1.00000 232 -2.3162 1.00000 233 -2.3085 1.00000 234 -2.2968 1.00000 235 -2.2865 1.00000 236 -2.2740 1.00000 237 -2.2692 1.00000 238 -2.2014 1.00000 239 -2.1956 1.00000 240 -2.1874 1.00000 241 -2.1793 1.00000 242 -2.1780 1.00000 243 -2.1747 1.00000 244 -2.1649 1.00000 245 -2.1488 1.00000 246 -2.1090 1.00000 247 -2.0523 1.00000 248 -2.0500 1.00000 249 -2.0409 1.00000 250 -2.0359 1.00000 251 -2.0330 1.00000 252 -2.0221 1.00000 253 -2.0084 1.00000 254 -1.9880 1.00000 255 -1.9820 1.00000 256 -1.9621 1.00000 257 -1.9598 1.00000 258 -1.9398 1.00000 259 -1.9348 1.00000 260 -1.9299 1.00000 261 -1.7233 1.00000 262 -1.6997 1.00000 263 -1.6823 1.00000 264 -1.5901 1.00000 265 -1.5846 1.00000 266 -1.5802 1.00000 267 -1.5459 1.00000 268 -1.5366 1.00000 269 -1.5305 1.00000 270 -1.5258 1.00000 271 -1.5224 1.00000 272 -1.4966 1.00000 273 -1.4511 1.00000 274 -1.4322 1.00000 275 -1.4167 1.00000 276 -1.3924 1.00000 277 -1.3255 1.00000 278 -1.3147 1.00000 279 -1.3078 1.00000 280 -1.3040 1.00000 281 -1.2990 1.00000 282 -1.2939 1.00000 283 -1.2916 1.00000 284 -1.2785 1.00000 285 -1.2488 1.00000 286 -1.2069 1.00000 287 -1.1872 1.00000 288 -1.1724 1.00000 289 -1.1653 1.00000 290 -1.1599 1.00000 291 -1.1530 1.00000 292 -1.1403 1.00000 293 -1.1313 1.00000 294 -1.1283 1.00000 295 -1.1262 1.00000 296 -1.1201 1.00000 297 -1.1073 1.00000 298 -1.0986 1.00000 299 -1.0964 1.00000 300 -1.0891 1.00000 301 -1.0505 1.00000 302 -1.0341 1.00000 303 -1.0043 1.00000 304 -0.9299 1.00000 305 -0.8664 1.00000 306 -0.8572 1.00000 307 -0.8476 1.00000 308 -0.8343 1.00000 309 -0.8304 1.00000 310 -0.7825 1.00000 311 -0.7465 1.00000 312 -0.7387 1.00000 313 -0.7301 1.00000 314 -0.6685 1.00000 315 -0.6571 1.00000 316 -0.6544 1.00000 317 -0.6502 1.00000 318 -0.6458 1.00000 319 -0.6278 1.00000 320 -0.6259 1.00000 321 -0.6168 1.00000 322 -0.5999 1.00000 323 -0.5648 1.00000 324 -0.5567 1.00000 325 -0.5525 1.00000 326 -0.5485 1.00000 327 -0.5416 1.00000 328 -0.5332 1.00000 329 -0.5270 1.00000 330 -0.5217 1.00000 331 -0.5102 1.00000 332 -0.5063 1.00000 333 -0.5039 1.00000 334 -0.4997 1.00000 335 -0.4960 1.00000 336 -0.4871 1.00001 337 -0.4834 1.00002 338 -0.4802 1.00003 339 -0.4777 1.00004 340 -0.4543 1.00053 341 -0.4462 1.00114 342 -0.4397 1.00200 343 -0.3310 0.66471 344 -0.2179 -0.00649 345 -0.2105 -0.00382 346 -0.2085 -0.00327 347 -0.2017 -0.00190 348 -0.1983 -0.00142 349 -0.1797 -0.00024 350 -0.1549 -0.00001 351 -0.1540 -0.00001 352 -0.1173 -0.00000 353 0.1110 -0.00000 354 0.1137 -0.00000 355 0.1283 -0.00000 356 0.1321 -0.00000 357 0.1329 -0.00000 358 0.1396 -0.00000 359 0.3346 -0.00000 360 0.3445 -0.00000 361 0.3537 -0.00000 362 0.3574 -0.00000 363 0.3613 -0.00000 364 0.3625 -0.00000 365 0.4735 -0.00000 366 0.4914 -0.00000 367 0.5613 -0.00000 368 0.8792 -0.00000 369 0.8975 -0.00000 370 1.0061 -0.00000 371 1.3894 0.00000 372 1.4006 0.00000 373 1.4101 0.00000 374 1.4216 0.00000 375 1.4252 0.00000 376 1.5762 0.00000 377 2.3299 0.00000 378 2.4460 0.00000 379 2.4862 0.00000 380 2.5488 0.00000 381 2.5777 0.00000 382 2.6640 0.00000 383 2.7720 0.00000 384 2.9651 0.00000 385 2.9691 0.00000 386 2.9713 0.00000 387 3.4337 0.00000 388 3.4387 0.00000 389 3.4467 0.00000 390 3.6606 0.00000 391 3.6734 0.00000 392 3.6918 0.00000 393 3.7127 0.00000 394 3.7204 0.00000 395 3.8541 0.00000 396 3.8998 0.00000 397 3.9090 0.00000 398 3.9210 0.00000 399 4.3104 0.00000 400 4.3193 0.00000 401 4.3301 0.00000 402 4.5610 0.00000 403 4.5922 0.00000 404 4.6170 0.00000 405 4.6338 0.00000 406 4.8432 0.00000 407 5.0516 0.00000 408 5.1836 0.00000 409 5.2811 0.00000 410 5.3196 0.00000 411 5.4044 0.00000 412 5.5672 0.00000 413 5.6758 0.00000 414 5.6909 0.00000 415 5.7086 0.00000 416 5.7368 0.00000 417 5.7864 0.00000 418 5.8252 0.00000 419 5.8817 0.00000 420 5.9083 0.00000 421 5.9567 0.00000 422 6.0740 0.00000 423 6.1251 0.00000 424 6.2000 0.00000 425 6.2839 0.00000 426 6.3137 0.00000 427 6.3439 0.00000 428 6.3562 0.00000 429 6.3826 0.00000 430 6.4043 0.00000 431 6.4499 0.00000 432 6.4937 0.00000 433 6.5040 0.00000 434 6.5159 0.00000 435 6.5455 0.00000 436 6.6007 0.00000 437 6.6915 0.00000 438 6.7247 0.00000 439 6.8425 0.00000 440 6.8692 0.00000 441 6.9067 0.00000 442 7.0402 0.00000 443 7.2026 0.00000 444 7.2760 0.00000 445 7.3376 0.00000 446 7.4359 0.00000 447 7.5225 0.00000 448 7.6391 0.00000 Fermi energy: -0.3210242622 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3880 1.00000 2 -22.6784 1.00000 3 -21.6765 1.00000 4 -20.6507 1.00000 5 -10.3892 1.00000 6 -10.2129 1.00000 7 -9.9478 1.00000 8 -9.6781 1.00000 9 -8.5994 1.00000 10 -8.1192 1.00000 11 -8.1139 1.00000 12 -8.1119 1.00000 13 -8.1075 1.00000 14 -8.1017 1.00000 15 -8.1000 1.00000 16 -7.8465 1.00000 17 -7.4706 1.00000 18 -7.4161 1.00000 19 -7.2134 1.00000 20 -7.1780 1.00000 21 -7.1738 1.00000 22 -7.1298 1.00000 23 -7.0350 1.00000 24 -7.0337 1.00000 25 -7.0324 1.00000 26 -7.0283 1.00000 27 -7.0268 1.00000 28 -7.0248 1.00000 29 -7.0233 1.00000 30 -7.0211 1.00000 31 -6.8796 1.00000 32 -6.5731 1.00000 33 -6.5691 1.00000 34 -6.5642 1.00000 35 -6.3059 1.00000 36 -6.2822 1.00000 37 -6.2816 1.00000 38 -6.2806 1.00000 39 -6.2684 1.00000 40 -6.2656 1.00000 41 -6.2633 1.00000 42 -6.2616 1.00000 43 -6.2596 1.00000 44 -6.2587 1.00000 45 -6.2578 1.00000 46 -6.2558 1.00000 47 -6.2551 1.00000 48 -6.2524 1.00000 49 -6.2513 1.00000 50 -6.2382 1.00000 51 -6.1738 1.00000 52 -6.1719 1.00000 53 -6.1675 1.00000 54 -6.1255 1.00000 55 -6.1237 1.00000 56 -6.1134 1.00000 57 -6.1094 1.00000 58 -6.1044 1.00000 59 -6.1009 1.00000 60 -6.0599 1.00000 61 -5.9583 1.00000 62 -5.9116 1.00000 63 -5.9085 1.00000 64 -5.9066 1.00000 65 -5.9012 1.00000 66 -5.8923 1.00000 67 -5.8307 1.00000 68 -5.7877 1.00000 69 -5.7848 1.00000 70 -5.7802 1.00000 71 -5.7785 1.00000 72 -5.7770 1.00000 73 -5.7374 1.00000 74 -5.4445 1.00000 75 -5.4352 1.00000 76 -5.4334 1.00000 77 -5.4321 1.00000 78 -5.4305 1.00000 79 -5.4282 1.00000 80 -5.3774 1.00000 81 -5.3545 1.00000 82 -5.3495 1.00000 83 -5.2907 1.00000 84 -5.2834 1.00000 85 -5.2798 1.00000 86 -5.2794 1.00000 87 -5.2786 1.00000 88 -5.2607 1.00000 89 -5.2435 1.00000 90 -5.2424 1.00000 91 -5.2378 1.00000 92 -5.2349 1.00000 93 -5.2309 1.00000 94 -5.2280 1.00000 95 -4.9737 1.00000 96 -4.8513 1.00000 97 -4.8389 1.00000 98 -4.8363 1.00000 99 -4.8329 1.00000 100 -4.8268 1.00000 101 -4.8005 1.00000 102 -4.7795 1.00000 103 -4.7777 1.00000 104 -4.7719 1.00000 105 -4.7689 1.00000 106 -4.7673 1.00000 107 -4.7659 1.00000 108 -4.7651 1.00000 109 -4.7608 1.00000 110 -4.7605 1.00000 111 -4.7564 1.00000 112 -4.7536 1.00000 113 -4.7195 1.00000 114 -4.6286 1.00000 115 -4.6216 1.00000 116 -4.6178 1.00000 117 -4.6150 1.00000 118 -4.6133 1.00000 119 -4.5528 1.00000 120 -4.4244 1.00000 121 -4.3506 1.00000 122 -4.3396 1.00000 123 -4.3349 1.00000 124 -4.3311 1.00000 125 -4.3279 1.00000 126 -4.3245 1.00000 127 -4.3211 1.00000 128 -4.3205 1.00000 129 -4.2721 1.00000 130 -4.2343 1.00000 131 -4.2290 1.00000 132 -4.2159 1.00000 133 -4.1861 1.00000 134 -4.1817 1.00000 135 -4.1687 1.00000 136 -4.1674 1.00000 137 -4.1640 1.00000 138 -4.1626 1.00000 139 -4.1383 1.00000 140 -4.0292 1.00000 141 -4.0203 1.00000 142 -4.0163 1.00000 143 -4.0122 1.00000 144 -4.0097 1.00000 145 -4.0047 1.00000 146 -4.0018 1.00000 147 -3.9977 1.00000 148 -3.9775 1.00000 149 -3.8915 1.00000 150 -3.8894 1.00000 151 -3.7991 1.00000 152 -3.7956 1.00000 153 -3.7906 1.00000 154 -3.7891 1.00000 155 -3.7846 1.00000 156 -3.7672 1.00000 157 -3.7107 1.00000 158 -3.7034 1.00000 159 -3.6999 1.00000 160 -3.5584 1.00000 161 -3.5437 1.00000 162 -3.5432 1.00000 163 -3.5403 1.00000 164 -3.5376 1.00000 165 -3.5284 1.00000 166 -3.4686 1.00000 167 -3.4574 1.00000 168 -3.4529 1.00000 169 -3.4500 1.00000 170 -3.4387 1.00000 171 -3.4332 1.00000 172 -3.4296 1.00000 173 -3.4268 1.00000 174 -3.3833 1.00000 175 -3.3793 1.00000 176 -3.3672 1.00000 177 -3.3574 1.00000 178 -3.3522 1.00000 179 -3.3499 1.00000 180 -3.3490 1.00000 181 -3.3462 1.00000 182 -3.3437 1.00000 183 -3.3426 1.00000 184 -3.3401 1.00000 185 -3.3379 1.00000 186 -3.3352 1.00000 187 -3.3312 1.00000 188 -3.3307 1.00000 189 -3.3246 1.00000 190 -3.3232 1.00000 191 -3.3207 1.00000 192 -3.3187 1.00000 193 -3.3080 1.00000 194 -3.2697 1.00000 195 -3.2083 1.00000 196 -3.2068 1.00000 197 -3.1985 1.00000 198 -3.1945 1.00000 199 -3.1923 1.00000 200 -3.1884 1.00000 201 -3.1463 1.00000 202 -3.1459 1.00000 203 -3.1386 1.00000 204 -3.1301 1.00000 205 -3.1244 1.00000 206 -3.1025 1.00000 207 -3.0913 1.00000 208 -3.0495 1.00000 209 -3.0455 1.00000 210 -3.0442 1.00000 211 -3.0243 1.00000 212 -3.0210 1.00000 213 -3.0171 1.00000 214 -3.0001 1.00000 215 -2.9785 1.00000 216 -2.9254 1.00000 217 -2.7618 1.00000 218 -2.6451 1.00000 219 -2.6411 1.00000 220 -2.6401 1.00000 221 -2.6387 1.00000 222 -2.6363 1.00000 223 -2.6314 1.00000 224 -2.5661 1.00000 225 -2.5641 1.00000 226 -2.5619 1.00000 227 -2.5574 1.00000 228 -2.5571 1.00000 229 -2.5532 1.00000 230 -2.5404 1.00000 231 -2.5367 1.00000 232 -2.5316 1.00000 233 -2.4540 1.00000 234 -2.4447 1.00000 235 -2.4190 1.00000 236 -2.3798 1.00000 237 -2.3758 1.00000 238 -2.3698 1.00000 239 -2.3680 1.00000 240 -2.3657 1.00000 241 -2.3571 1.00000 242 -2.2845 1.00000 243 -2.2662 1.00000 244 -2.2620 1.00000 245 -2.2571 1.00000 246 -2.2551 1.00000 247 -2.1602 1.00000 248 -2.0042 1.00000 249 -1.9957 1.00000 250 -1.9928 1.00000 251 -1.9748 1.00000 252 -1.9741 1.00000 253 -1.9724 1.00000 254 -1.9208 1.00000 255 -1.9070 1.00000 256 -1.9010 1.00000 257 -1.8906 1.00000 258 -1.8791 1.00000 259 -1.8746 1.00000 260 -1.8729 1.00000 261 -1.8717 1.00000 262 -1.8402 1.00000 263 -1.8399 1.00000 264 -1.8366 1.00000 265 -1.8345 1.00000 266 -1.8335 1.00000 267 -1.8280 1.00000 268 -1.6967 1.00000 269 -1.6882 1.00000 270 -1.6859 1.00000 271 -1.6721 1.00000 272 -1.6710 1.00000 273 -1.6548 1.00000 274 -1.6526 1.00000 275 -1.6074 1.00000 276 -1.5954 1.00000 277 -1.5909 1.00000 278 -1.5874 1.00000 279 -1.5672 1.00000 280 -1.5494 1.00000 281 -1.5472 1.00000 282 -1.5400 1.00000 283 -1.5352 1.00000 284 -1.5327 1.00000 285 -1.5316 1.00000 286 -1.5260 1.00000 287 -1.4045 1.00000 288 -1.4039 1.00000 289 -1.3913 1.00000 290 -1.3888 1.00000 291 -1.3847 1.00000 292 -1.3823 1.00000 293 -1.3553 1.00000 294 -1.3247 1.00000 295 -1.2854 1.00000 296 -1.2807 1.00000 297 -1.2687 1.00000 298 -1.0951 1.00000 299 -1.0901 1.00000 300 -1.0607 1.00000 301 -0.8923 1.00000 302 -0.8831 1.00000 303 -0.8620 1.00000 304 -0.8555 1.00000 305 -0.8527 1.00000 306 -0.8491 1.00000 307 -0.8087 1.00000 308 -0.8066 1.00000 309 -0.7691 1.00000 310 -0.6686 1.00000 311 -0.6614 1.00000 312 -0.6584 1.00000 313 -0.6528 1.00000 314 -0.6503 1.00000 315 -0.5860 1.00000 316 -0.5586 1.00000 317 -0.5494 1.00000 318 -0.4849 1.00002 319 -0.4599 1.00031 320 -0.4578 1.00038 321 -0.4503 1.00079 322 -0.3534 0.94032 323 -0.3434 0.84004 324 -0.2984 0.15670 325 -0.2955 0.12449 326 -0.2815 0.01254 327 -0.2801 0.00544 328 -0.2785 -0.00186 329 -0.2762 -0.01071 330 -0.2757 -0.01249 331 -0.2725 -0.02189 332 -0.2702 -0.02683 333 -0.2692 -0.02851 334 -0.2681 -0.03015 335 -0.2501 -0.03109 336 -0.2328 -0.01583 337 -0.2299 -0.01357 338 -0.2273 -0.01175 339 -0.0804 -0.00000 340 -0.0770 -0.00000 341 -0.0645 -0.00000 342 -0.0562 -0.00000 343 -0.0542 -0.00000 344 -0.0514 -0.00000 345 -0.0477 -0.00000 346 -0.0474 -0.00000 347 -0.0285 -0.00000 348 -0.0270 -0.00000 349 -0.0230 -0.00000 350 -0.0190 -0.00000 351 -0.0166 -0.00000 352 -0.0139 -0.00000 353 0.1186 -0.00000 354 0.2384 -0.00000 355 0.2405 -0.00000 356 0.2439 -0.00000 357 0.2670 -0.00000 358 0.2692 -0.00000 359 0.2805 -0.00000 360 0.3831 -0.00000 361 0.6161 -0.00000 362 0.6204 -0.00000 363 0.6738 -0.00000 364 1.7301 0.00000 365 1.7310 0.00000 366 1.7327 0.00000 367 1.7351 0.00000 368 1.7362 0.00000 369 1.7370 0.00000 370 1.9600 0.00000 371 2.0172 0.00000 372 2.0472 0.00000 373 2.0555 0.00000 374 2.0690 0.00000 375 2.0722 0.00000 376 2.0816 0.00000 377 2.0861 0.00000 378 2.2118 0.00000 379 2.2482 0.00000 380 2.2524 0.00000 381 2.2620 0.00000 382 2.2689 0.00000 383 2.2746 0.00000 384 2.3053 0.00000 385 2.4012 0.00000 386 2.4058 0.00000 387 2.4419 0.00000 388 2.6348 0.00000 389 2.7500 0.00000 390 2.7569 0.00000 391 2.7621 0.00000 392 3.3556 0.00000 393 3.3809 0.00000 394 3.3860 0.00000 395 3.3930 0.00000 396 3.4087 0.00000 397 3.4946 0.00000 398 4.0983 0.00000 399 4.1800 0.00000 400 4.2616 0.00000 401 4.3644 0.00000 402 4.3902 0.00000 403 4.4570 0.00000 404 4.6519 0.00000 405 5.1484 0.00000 406 5.2046 0.00000 407 5.2095 0.00000 408 5.2330 0.00000 409 5.2600 0.00000 410 5.2674 0.00000 411 5.3190 0.00000 412 5.3659 0.00000 413 5.4704 0.00000 414 5.6287 0.00000 415 5.6492 0.00000 416 5.7402 0.00000 417 5.7480 0.00000 418 5.7722 0.00000 419 5.8031 0.00000 420 5.9185 0.00000 421 5.9832 0.00000 422 6.0600 0.00000 423 6.0998 0.00000 424 6.2095 0.00000 425 6.2462 0.00000 426 6.2994 0.00000 427 6.3218 0.00000 428 6.3767 0.00000 429 6.4176 0.00000 430 6.5975 0.00000 431 6.7148 0.00000 432 6.8040 0.00000 433 6.8249 0.00000 434 6.8901 0.00000 435 6.9244 0.00000 436 6.9872 0.00000 437 7.0609 0.00000 438 7.0980 0.00000 439 7.2919 0.00000 440 7.3438 0.00000 441 7.3776 0.00000 442 7.4293 0.00000 443 7.4635 0.00000 444 7.4895 0.00000 445 7.5147 0.00000 446 7.5675 0.00000 447 7.6316 0.00000 448 8.7493 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6763 1.00000 4 -20.6506 1.00000 5 -10.3888 1.00000 6 -10.2128 1.00000 7 -9.7062 1.00000 8 -9.6763 1.00000 9 -9.0248 1.00000 10 -8.4170 1.00000 11 -8.4141 1.00000 12 -8.3601 1.00000 13 -7.8584 1.00000 14 -7.7115 1.00000 15 -7.5261 1.00000 16 -7.5235 1.00000 17 -7.3947 1.00000 18 -7.2386 1.00000 19 -7.2223 1.00000 20 -7.1904 1.00000 21 -7.1883 1.00000 22 -7.1831 1.00000 23 -7.0366 1.00000 24 -7.0069 1.00000 25 -6.9639 1.00000 26 -6.9398 1.00000 27 -6.8478 1.00000 28 -6.8441 1.00000 29 -6.8088 1.00000 30 -6.7830 1.00000 31 -6.7761 1.00000 32 -6.6875 1.00000 33 -6.6778 1.00000 34 -6.6418 1.00000 35 -6.5663 1.00000 36 -6.5622 1.00000 37 -6.5484 1.00000 38 -6.4590 1.00000 39 -6.4460 1.00000 40 -6.4432 1.00000 41 -6.4242 1.00000 42 -6.4193 1.00000 43 -6.3309 1.00000 44 -6.3178 1.00000 45 -6.3013 1.00000 46 -6.2753 1.00000 47 -6.2526 1.00000 48 -6.2054 1.00000 49 -6.1990 1.00000 50 -6.1387 1.00000 51 -6.1368 1.00000 52 -6.1157 1.00000 53 -6.1104 1.00000 54 -6.0990 1.00000 55 -6.0987 1.00000 56 -6.0859 1.00000 57 -6.0636 1.00000 58 -6.0568 1.00000 59 -6.0462 1.00000 60 -6.0392 1.00000 61 -6.0350 1.00000 62 -6.0303 1.00000 63 -6.0282 1.00000 64 -6.0253 1.00000 65 -5.9609 1.00000 66 -5.9553 1.00000 67 -5.9009 1.00000 68 -5.8741 1.00000 69 -5.8533 1.00000 70 -5.8151 1.00000 71 -5.7796 1.00000 72 -5.7539 1.00000 73 -5.7081 1.00000 74 -5.7012 1.00000 75 -5.6998 1.00000 76 -5.6596 1.00000 77 -5.6149 1.00000 78 -5.6073 1.00000 79 -5.5025 1.00000 80 -5.4993 1.00000 81 -5.3952 1.00000 82 -5.3881 1.00000 83 -5.3400 1.00000 84 -5.3328 1.00000 85 -5.3058 1.00000 86 -5.2833 1.00000 87 -5.2701 1.00000 88 -5.1788 1.00000 89 -5.1726 1.00000 90 -5.1601 1.00000 91 -5.1553 1.00000 92 -5.1210 1.00000 93 -5.0982 1.00000 94 -5.0951 1.00000 95 -5.0861 1.00000 96 -5.0493 1.00000 97 -4.9988 1.00000 98 -4.9856 1.00000 99 -4.9554 1.00000 100 -4.9237 1.00000 101 -4.8971 1.00000 102 -4.8794 1.00000 103 -4.8658 1.00000 104 -4.8401 1.00000 105 -4.8333 1.00000 106 -4.8212 1.00000 107 -4.8115 1.00000 108 -4.7766 1.00000 109 -4.7143 1.00000 110 -4.7046 1.00000 111 -4.6843 1.00000 112 -4.6654 1.00000 113 -4.6505 1.00000 114 -4.6398 1.00000 115 -4.5953 1.00000 116 -4.5836 1.00000 117 -4.5510 1.00000 118 -4.4664 1.00000 119 -4.4535 1.00000 120 -4.4486 1.00000 121 -4.4193 1.00000 122 -4.4100 1.00000 123 -4.3663 1.00000 124 -4.3369 1.00000 125 -4.3310 1.00000 126 -4.2516 1.00000 127 -4.2499 1.00000 128 -4.2439 1.00000 129 -4.2402 1.00000 130 -4.2211 1.00000 131 -4.2073 1.00000 132 -4.1476 1.00000 133 -4.1420 1.00000 134 -4.1409 1.00000 135 -4.1310 1.00000 136 -4.1210 1.00000 137 -4.0872 1.00000 138 -4.0861 1.00000 139 -4.0738 1.00000 140 -4.0495 1.00000 141 -4.0449 1.00000 142 -4.0142 1.00000 143 -4.0116 1.00000 144 -3.9823 1.00000 145 -3.9595 1.00000 146 -3.9366 1.00000 147 -3.8633 1.00000 148 -3.8484 1.00000 149 -3.8391 1.00000 150 -3.8334 1.00000 151 -3.8240 1.00000 152 -3.8213 1.00000 153 -3.8020 1.00000 154 -3.7610 1.00000 155 -3.7512 1.00000 156 -3.7279 1.00000 157 -3.7113 1.00000 158 -3.7057 1.00000 159 -3.6889 1.00000 160 -3.6820 1.00000 161 -3.6462 1.00000 162 -3.6425 1.00000 163 -3.6381 1.00000 164 -3.6241 1.00000 165 -3.6202 1.00000 166 -3.6084 1.00000 167 -3.5871 1.00000 168 -3.5799 1.00000 169 -3.5753 1.00000 170 -3.5288 1.00000 171 -3.5216 1.00000 172 -3.5053 1.00000 173 -3.4900 1.00000 174 -3.4850 1.00000 175 -3.4778 1.00000 176 -3.4549 1.00000 177 -3.4493 1.00000 178 -3.4378 1.00000 179 -3.4352 1.00000 180 -3.4302 1.00000 181 -3.3765 1.00000 182 -3.3655 1.00000 183 -3.3409 1.00000 184 -3.3309 1.00000 185 -3.3226 1.00000 186 -3.3092 1.00000 187 -3.3059 1.00000 188 -3.2971 1.00000 189 -3.2895 1.00000 190 -3.2857 1.00000 191 -3.2747 1.00000 192 -3.2697 1.00000 193 -3.2584 1.00000 194 -3.2466 1.00000 195 -3.2404 1.00000 196 -3.2323 1.00000 197 -3.2133 1.00000 198 -3.1890 1.00000 199 -3.1732 1.00000 200 -3.0894 1.00000 201 -3.0711 1.00000 202 -3.0529 1.00000 203 -2.9953 1.00000 204 -2.9861 1.00000 205 -2.9770 1.00000 206 -2.9716 1.00000 207 -2.9609 1.00000 208 -2.9463 1.00000 209 -2.8756 1.00000 210 -2.8591 1.00000 211 -2.8529 1.00000 212 -2.8463 1.00000 213 -2.8392 1.00000 214 -2.7666 1.00000 215 -2.7026 1.00000 216 -2.6922 1.00000 217 -2.6882 1.00000 218 -2.6774 1.00000 219 -2.6642 1.00000 220 -2.6405 1.00000 221 -2.5315 1.00000 222 -2.5236 1.00000 223 -2.5182 1.00000 224 -2.5136 1.00000 225 -2.5074 1.00000 226 -2.5025 1.00000 227 -2.4985 1.00000 228 -2.4958 1.00000 229 -2.4924 1.00000 230 -2.4853 1.00000 231 -2.4778 1.00000 232 -2.4583 1.00000 233 -2.4251 1.00000 234 -2.4185 1.00000 235 -2.4066 1.00000 236 -2.3991 1.00000 237 -2.3187 1.00000 238 -2.3120 1.00000 239 -2.3023 1.00000 240 -2.2938 1.00000 241 -2.2588 1.00000 242 -2.2342 1.00000 243 -2.2285 1.00000 244 -2.1712 1.00000 245 -2.1235 1.00000 246 -2.1052 1.00000 247 -2.1017 1.00000 248 -2.0607 1.00000 249 -2.0474 1.00000 250 -2.0285 1.00000 251 -2.0223 1.00000 252 -1.9313 1.00000 253 -1.9228 1.00000 254 -1.9149 1.00000 255 -1.9046 1.00000 256 -1.8483 1.00000 257 -1.8416 1.00000 258 -1.7703 1.00000 259 -1.7246 1.00000 260 -1.7196 1.00000 261 -1.7125 1.00000 262 -1.7034 1.00000 263 -1.6918 1.00000 264 -1.6832 1.00000 265 -1.6663 1.00000 266 -1.6485 1.00000 267 -1.5675 1.00000 268 -1.5476 1.00000 269 -1.5342 1.00000 270 -1.5285 1.00000 271 -1.5272 1.00000 272 -1.5146 1.00000 273 -1.4807 1.00000 274 -1.4641 1.00000 275 -1.4512 1.00000 276 -1.4398 1.00000 277 -1.4321 1.00000 278 -1.4264 1.00000 279 -1.4220 1.00000 280 -1.4113 1.00000 281 -1.3966 1.00000 282 -1.3866 1.00000 283 -1.3623 1.00000 284 -1.3494 1.00000 285 -1.3318 1.00000 286 -1.3082 1.00000 287 -1.2995 1.00000 288 -1.2628 1.00000 289 -1.2501 1.00000 290 -1.2402 1.00000 291 -1.2348 1.00000 292 -1.1811 1.00000 293 -1.1753 1.00000 294 -1.1694 1.00000 295 -1.1647 1.00000 296 -1.1389 1.00000 297 -1.1060 1.00000 298 -1.0105 1.00000 299 -0.9951 1.00000 300 -0.9698 1.00000 301 -0.9614 1.00000 302 -0.9491 1.00000 303 -0.9421 1.00000 304 -0.9236 1.00000 305 -0.8967 1.00000 306 -0.8752 1.00000 307 -0.8377 1.00000 308 -0.8346 1.00000 309 -0.8119 1.00000 310 -0.7691 1.00000 311 -0.7598 1.00000 312 -0.7577 1.00000 313 -0.7346 1.00000 314 -0.7078 1.00000 315 -0.6884 1.00000 316 -0.6859 1.00000 317 -0.6436 1.00000 318 -0.6374 1.00000 319 -0.6297 1.00000 320 -0.6238 1.00000 321 -0.5773 1.00000 322 -0.5730 1.00000 323 -0.5404 1.00000 324 -0.5295 1.00000 325 -0.5108 1.00000 326 -0.5059 1.00000 327 -0.5028 1.00000 328 -0.4981 1.00000 329 -0.4892 1.00001 330 -0.4613 1.00026 331 -0.4570 1.00041 332 -0.4519 1.00067 333 -0.4494 1.00085 334 -0.4296 1.00440 335 -0.4265 1.00551 336 -0.3775 1.03389 337 -0.3415 0.81633 338 -0.3182 0.45289 339 -0.3090 0.30244 340 -0.2968 0.13853 341 -0.2569 -0.03499 342 -0.2524 -0.03273 343 -0.2469 -0.02842 344 -0.2451 -0.02679 345 -0.2353 -0.01795 346 -0.2318 -0.01502 347 -0.2159 -0.00565 348 -0.2150 -0.00530 349 -0.0888 -0.00000 350 -0.0661 -0.00000 351 -0.0548 -0.00000 352 -0.0160 -0.00000 353 -0.0069 -0.00000 354 0.0080 -0.00000 355 0.0139 -0.00000 356 0.0222 -0.00000 357 0.2200 -0.00000 358 0.3268 -0.00000 359 0.3441 -0.00000 360 0.3473 -0.00000 361 0.4580 -0.00000 362 0.5054 -0.00000 363 0.5148 -0.00000 364 0.5240 -0.00000 365 0.6286 -0.00000 366 1.1671 0.00000 367 1.2739 0.00000 368 1.2818 0.00000 369 1.3561 0.00000 370 1.4699 0.00000 371 1.5634 0.00000 372 1.6129 0.00000 373 1.6495 0.00000 374 1.6517 0.00000 375 1.7500 0.00000 376 1.8601 0.00000 377 1.9692 0.00000 378 1.9821 0.00000 379 2.1476 0.00000 380 2.1598 0.00000 381 2.5248 0.00000 382 2.6443 0.00000 383 2.6654 0.00000 384 2.6857 0.00000 385 2.7292 0.00000 386 2.8747 0.00000 387 2.9881 0.00000 388 3.1940 0.00000 389 3.1956 0.00000 390 3.2369 0.00000 391 3.2596 0.00000 392 3.6653 0.00000 393 3.7068 0.00000 394 3.7937 0.00000 395 3.8565 0.00000 396 3.9299 0.00000 397 3.9744 0.00000 398 4.0022 0.00000 399 4.1157 0.00000 400 4.1372 0.00000 401 4.5871 0.00000 402 4.9084 0.00000 403 4.9283 0.00000 404 4.9557 0.00000 405 5.0986 0.00000 406 5.1483 0.00000 407 5.2374 0.00000 408 5.2578 0.00000 409 5.3172 0.00000 410 5.3465 0.00000 411 5.3760 0.00000 412 5.4400 0.00000 413 5.6002 0.00000 414 5.6379 0.00000 415 5.6774 0.00000 416 5.7825 0.00000 417 5.8191 0.00000 418 5.8322 0.00000 419 5.8533 0.00000 420 5.8638 0.00000 421 5.8689 0.00000 422 5.8799 0.00000 423 5.9268 0.00000 424 5.9675 0.00000 425 6.0021 0.00000 426 6.0922 0.00000 427 6.2373 0.00000 428 6.2855 0.00000 429 6.3953 0.00000 430 6.4416 0.00000 431 6.5164 0.00000 432 6.5838 0.00000 433 6.6063 0.00000 434 6.6270 0.00000 435 6.6525 0.00000 436 6.6714 0.00000 437 6.6805 0.00000 438 6.7158 0.00000 439 6.7720 0.00000 440 6.8123 0.00000 441 6.8404 0.00000 442 6.9641 0.00000 443 7.0460 0.00000 444 7.1533 0.00000 445 7.1705 0.00000 446 7.3035 0.00000 447 7.4121 0.00000 448 8.4676 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6764 1.00000 4 -20.6506 1.00000 5 -10.3889 1.00000 6 -10.2127 1.00000 7 -9.7052 1.00000 8 -9.6771 1.00000 9 -9.0251 1.00000 10 -8.4174 1.00000 11 -8.4133 1.00000 12 -8.3601 1.00000 13 -7.8571 1.00000 14 -7.7141 1.00000 15 -7.5259 1.00000 16 -7.5227 1.00000 17 -7.3968 1.00000 18 -7.2382 1.00000 19 -7.2222 1.00000 20 -7.1899 1.00000 21 -7.1888 1.00000 22 -7.1845 1.00000 23 -7.0328 1.00000 24 -7.0063 1.00000 25 -6.9651 1.00000 26 -6.9397 1.00000 27 -6.8483 1.00000 28 -6.8436 1.00000 29 -6.8081 1.00000 30 -6.7826 1.00000 31 -6.7756 1.00000 32 -6.6881 1.00000 33 -6.6787 1.00000 34 -6.6427 1.00000 35 -6.5668 1.00000 36 -6.5618 1.00000 37 -6.5516 1.00000 38 -6.4594 1.00000 39 -6.4461 1.00000 40 -6.4432 1.00000 41 -6.4249 1.00000 42 -6.4179 1.00000 43 -6.3323 1.00000 44 -6.3181 1.00000 45 -6.3015 1.00000 46 -6.2752 1.00000 47 -6.2513 1.00000 48 -6.2037 1.00000 49 -6.1971 1.00000 50 -6.1385 1.00000 51 -6.1355 1.00000 52 -6.1158 1.00000 53 -6.1102 1.00000 54 -6.0992 1.00000 55 -6.0986 1.00000 56 -6.0859 1.00000 57 -6.0649 1.00000 58 -6.0571 1.00000 59 -6.0441 1.00000 60 -6.0384 1.00000 61 -6.0346 1.00000 62 -6.0311 1.00000 63 -6.0270 1.00000 64 -6.0204 1.00000 65 -5.9625 1.00000 66 -5.9542 1.00000 67 -5.9061 1.00000 68 -5.8747 1.00000 69 -5.8543 1.00000 70 -5.8149 1.00000 71 -5.7785 1.00000 72 -5.7535 1.00000 73 -5.7078 1.00000 74 -5.7005 1.00000 75 -5.6975 1.00000 76 -5.6587 1.00000 77 -5.6168 1.00000 78 -5.6083 1.00000 79 -5.5037 1.00000 80 -5.4998 1.00000 81 -5.3936 1.00000 82 -5.3899 1.00000 83 -5.3371 1.00000 84 -5.3329 1.00000 85 -5.2998 1.00000 86 -5.2834 1.00000 87 -5.2784 1.00000 88 -5.1789 1.00000 89 -5.1730 1.00000 90 -5.1608 1.00000 91 -5.1545 1.00000 92 -5.1101 1.00000 93 -5.0991 1.00000 94 -5.0877 1.00000 95 -5.0856 1.00000 96 -5.0713 1.00000 97 -4.9916 1.00000 98 -4.9847 1.00000 99 -4.9487 1.00000 100 -4.9247 1.00000 101 -4.9157 1.00000 102 -4.8817 1.00000 103 -4.8607 1.00000 104 -4.8387 1.00000 105 -4.8362 1.00000 106 -4.8238 1.00000 107 -4.8123 1.00000 108 -4.7570 1.00000 109 -4.7103 1.00000 110 -4.7072 1.00000 111 -4.6844 1.00000 112 -4.6746 1.00000 113 -4.6556 1.00000 114 -4.6371 1.00000 115 -4.5969 1.00000 116 -4.5849 1.00000 117 -4.5536 1.00000 118 -4.4615 1.00000 119 -4.4529 1.00000 120 -4.4484 1.00000 121 -4.4222 1.00000 122 -4.4096 1.00000 123 -4.3825 1.00000 124 -4.3347 1.00000 125 -4.3181 1.00000 126 -4.2528 1.00000 127 -4.2497 1.00000 128 -4.2420 1.00000 129 -4.2294 1.00000 130 -4.2215 1.00000 131 -4.2092 1.00000 132 -4.1492 1.00000 133 -4.1417 1.00000 134 -4.1377 1.00000 135 -4.1357 1.00000 136 -4.1176 1.00000 137 -4.0891 1.00000 138 -4.0818 1.00000 139 -4.0727 1.00000 140 -4.0565 1.00000 141 -4.0380 1.00000 142 -4.0167 1.00000 143 -4.0086 1.00000 144 -3.9735 1.00000 145 -3.9554 1.00000 146 -3.9472 1.00000 147 -3.8608 1.00000 148 -3.8493 1.00000 149 -3.8371 1.00000 150 -3.8337 1.00000 151 -3.8241 1.00000 152 -3.8220 1.00000 153 -3.7996 1.00000 154 -3.7591 1.00000 155 -3.7515 1.00000 156 -3.7286 1.00000 157 -3.7122 1.00000 158 -3.7072 1.00000 159 -3.6892 1.00000 160 -3.6817 1.00000 161 -3.6496 1.00000 162 -3.6437 1.00000 163 -3.6399 1.00000 164 -3.6268 1.00000 165 -3.6199 1.00000 166 -3.6100 1.00000 167 -3.5912 1.00000 168 -3.5846 1.00000 169 -3.5800 1.00000 170 -3.5291 1.00000 171 -3.5228 1.00000 172 -3.5011 1.00000 173 -3.4938 1.00000 174 -3.4860 1.00000 175 -3.4818 1.00000 176 -3.4570 1.00000 177 -3.4558 1.00000 178 -3.4404 1.00000 179 -3.4368 1.00000 180 -3.4314 1.00000 181 -3.3750 1.00000 182 -3.3633 1.00000 183 -3.3416 1.00000 184 -3.3286 1.00000 185 -3.3237 1.00000 186 -3.3086 1.00000 187 -3.3043 1.00000 188 -3.2972 1.00000 189 -3.2892 1.00000 190 -3.2840 1.00000 191 -3.2722 1.00000 192 -3.2623 1.00000 193 -3.2554 1.00000 194 -3.2461 1.00000 195 -3.2422 1.00000 196 -3.2313 1.00000 197 -3.2185 1.00000 198 -3.1870 1.00000 199 -3.1726 1.00000 200 -3.0839 1.00000 201 -3.0689 1.00000 202 -3.0625 1.00000 203 -2.9968 1.00000 204 -2.9836 1.00000 205 -2.9799 1.00000 206 -2.9709 1.00000 207 -2.9643 1.00000 208 -2.9377 1.00000 209 -2.8752 1.00000 210 -2.8591 1.00000 211 -2.8508 1.00000 212 -2.8448 1.00000 213 -2.8361 1.00000 214 -2.7659 1.00000 215 -2.7020 1.00000 216 -2.6930 1.00000 217 -2.6890 1.00000 218 -2.6801 1.00000 219 -2.6712 1.00000 220 -2.6386 1.00000 221 -2.5331 1.00000 222 -2.5236 1.00000 223 -2.5203 1.00000 224 -2.5138 1.00000 225 -2.5063 1.00000 226 -2.5018 1.00000 227 -2.4995 1.00000 228 -2.4969 1.00000 229 -2.4949 1.00000 230 -2.4922 1.00000 231 -2.4702 1.00000 232 -2.4598 1.00000 233 -2.4282 1.00000 234 -2.4159 1.00000 235 -2.4068 1.00000 236 -2.3970 1.00000 237 -2.3141 1.00000 238 -2.3091 1.00000 239 -2.3046 1.00000 240 -2.3031 1.00000 241 -2.2536 1.00000 242 -2.2331 1.00000 243 -2.2188 1.00000 244 -2.1664 1.00000 245 -2.1246 1.00000 246 -2.1089 1.00000 247 -2.1039 1.00000 248 -2.0568 1.00000 249 -2.0481 1.00000 250 -2.0260 1.00000 251 -2.0226 1.00000 252 -1.9284 1.00000 253 -1.9244 1.00000 254 -1.9203 1.00000 255 -1.9044 1.00000 256 -1.8455 1.00000 257 -1.8418 1.00000 258 -1.7685 1.00000 259 -1.7312 1.00000 260 -1.7190 1.00000 261 -1.7087 1.00000 262 -1.7063 1.00000 263 -1.6908 1.00000 264 -1.6834 1.00000 265 -1.6624 1.00000 266 -1.6492 1.00000 267 -1.5689 1.00000 268 -1.5494 1.00000 269 -1.5355 1.00000 270 -1.5301 1.00000 271 -1.5226 1.00000 272 -1.5177 1.00000 273 -1.4763 1.00000 274 -1.4628 1.00000 275 -1.4490 1.00000 276 -1.4424 1.00000 277 -1.4340 1.00000 278 -1.4286 1.00000 279 -1.4219 1.00000 280 -1.4110 1.00000 281 -1.3944 1.00000 282 -1.3911 1.00000 283 -1.3601 1.00000 284 -1.3521 1.00000 285 -1.3340 1.00000 286 -1.3107 1.00000 287 -1.2966 1.00000 288 -1.2611 1.00000 289 -1.2478 1.00000 290 -1.2413 1.00000 291 -1.2325 1.00000 292 -1.1783 1.00000 293 -1.1751 1.00000 294 -1.1695 1.00000 295 -1.1656 1.00000 296 -1.1395 1.00000 297 -1.1078 1.00000 298 -1.0090 1.00000 299 -0.9959 1.00000 300 -0.9678 1.00000 301 -0.9618 1.00000 302 -0.9478 1.00000 303 -0.9434 1.00000 304 -0.9244 1.00000 305 -0.8985 1.00000 306 -0.8727 1.00000 307 -0.8421 1.00000 308 -0.8361 1.00000 309 -0.8111 1.00000 310 -0.7705 1.00000 311 -0.7589 1.00000 312 -0.7573 1.00000 313 -0.7337 1.00000 314 -0.7084 1.00000 315 -0.6892 1.00000 316 -0.6837 1.00000 317 -0.6425 1.00000 318 -0.6376 1.00000 319 -0.6295 1.00000 320 -0.6263 1.00000 321 -0.5780 1.00000 322 -0.5723 1.00000 323 -0.5397 1.00000 324 -0.5331 1.00000 325 -0.5105 1.00000 326 -0.5064 1.00000 327 -0.5017 1.00000 328 -0.4992 1.00000 329 -0.4894 1.00001 330 -0.4594 1.00032 331 -0.4563 1.00044 332 -0.4533 1.00059 333 -0.4491 1.00087 334 -0.4286 1.00476 335 -0.4232 1.00691 336 -0.3765 1.03306 337 -0.3390 0.78373 338 -0.3160 0.41545 339 -0.3072 0.27560 340 -0.2947 0.11581 341 -0.2561 -0.03469 342 -0.2517 -0.03223 343 -0.2460 -0.02764 344 -0.2431 -0.02502 345 -0.2361 -0.01861 346 -0.2307 -0.01418 347 -0.2168 -0.00601 348 -0.2140 -0.00494 349 -0.0886 -0.00000 350 -0.0661 -0.00000 351 -0.0551 -0.00000 352 -0.0186 -0.00000 353 -0.0092 -0.00000 354 0.0064 -0.00000 355 0.0134 -0.00000 356 0.0217 -0.00000 357 0.2233 -0.00000 358 0.3277 -0.00000 359 0.3434 -0.00000 360 0.3477 -0.00000 361 0.4559 -0.00000 362 0.5063 -0.00000 363 0.5137 -0.00000 364 0.5269 -0.00000 365 0.6298 -0.00000 366 1.1641 0.00000 367 1.2740 0.00000 368 1.2820 0.00000 369 1.3617 0.00000 370 1.4654 0.00000 371 1.5610 0.00000 372 1.6090 0.00000 373 1.6496 0.00000 374 1.6514 0.00000 375 1.7470 0.00000 376 1.8674 0.00000 377 1.9698 0.00000 378 1.9783 0.00000 379 2.1495 0.00000 380 2.1558 0.00000 381 2.5233 0.00000 382 2.6452 0.00000 383 2.6654 0.00000 384 2.6770 0.00000 385 2.7382 0.00000 386 2.8811 0.00000 387 2.9696 0.00000 388 3.1946 0.00000 389 3.1959 0.00000 390 3.2346 0.00000 391 3.2621 0.00000 392 3.6601 0.00000 393 3.7045 0.00000 394 3.8203 0.00000 395 3.8552 0.00000 396 3.9164 0.00000 397 3.9731 0.00000 398 4.0177 0.00000 399 4.1186 0.00000 400 4.1328 0.00000 401 4.5485 0.00000 402 4.9230 0.00000 403 4.9281 0.00000 404 4.9955 0.00000 405 5.1111 0.00000 406 5.1328 0.00000 407 5.1592 0.00000 408 5.2838 0.00000 409 5.3297 0.00000 410 5.3391 0.00000 411 5.4137 0.00000 412 5.4533 0.00000 413 5.6048 0.00000 414 5.6326 0.00000 415 5.6985 0.00000 416 5.7455 0.00000 417 5.8129 0.00000 418 5.8512 0.00000 419 5.8589 0.00000 420 5.8647 0.00000 421 5.8729 0.00000 422 5.8906 0.00000 423 5.9272 0.00000 424 5.9853 0.00000 425 6.0163 0.00000 426 6.0792 0.00000 427 6.2305 0.00000 428 6.3237 0.00000 429 6.3719 0.00000 430 6.4168 0.00000 431 6.4862 0.00000 432 6.5128 0.00000 433 6.5999 0.00000 434 6.6406 0.00000 435 6.6567 0.00000 436 6.6687 0.00000 437 6.6944 0.00000 438 6.7207 0.00000 439 6.7693 0.00000 440 6.7925 0.00000 441 6.8380 0.00000 442 6.9111 0.00000 443 7.0324 0.00000 444 7.1006 0.00000 445 7.1576 0.00000 446 7.1840 0.00000 447 7.3382 0.00000 448 7.5997 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6764 1.00000 4 -20.6506 1.00000 5 -10.3890 1.00000 6 -10.2128 1.00000 7 -9.7054 1.00000 8 -9.6771 1.00000 9 -9.0256 1.00000 10 -8.4155 1.00000 11 -8.4132 1.00000 12 -8.3606 1.00000 13 -7.8594 1.00000 14 -7.7111 1.00000 15 -7.5253 1.00000 16 -7.5219 1.00000 17 -7.3982 1.00000 18 -7.2376 1.00000 19 -7.2216 1.00000 20 -7.1909 1.00000 21 -7.1878 1.00000 22 -7.1870 1.00000 23 -7.0430 1.00000 24 -7.0034 1.00000 25 -6.9627 1.00000 26 -6.9401 1.00000 27 -6.8468 1.00000 28 -6.8452 1.00000 29 -6.8082 1.00000 30 -6.7810 1.00000 31 -6.7728 1.00000 32 -6.6887 1.00000 33 -6.6804 1.00000 34 -6.6417 1.00000 35 -6.5640 1.00000 36 -6.5631 1.00000 37 -6.5499 1.00000 38 -6.4550 1.00000 39 -6.4486 1.00000 40 -6.4445 1.00000 41 -6.4258 1.00000 42 -6.4222 1.00000 43 -6.3293 1.00000 44 -6.3199 1.00000 45 -6.3009 1.00000 46 -6.2757 1.00000 47 -6.2541 1.00000 48 -6.2025 1.00000 49 -6.1981 1.00000 50 -6.1341 1.00000 51 -6.1291 1.00000 52 -6.1162 1.00000 53 -6.1080 1.00000 54 -6.0994 1.00000 55 -6.0980 1.00000 56 -6.0845 1.00000 57 -6.0653 1.00000 58 -6.0559 1.00000 59 -6.0435 1.00000 60 -6.0385 1.00000 61 -6.0345 1.00000 62 -6.0301 1.00000 63 -6.0283 1.00000 64 -6.0258 1.00000 65 -5.9595 1.00000 66 -5.9567 1.00000 67 -5.9016 1.00000 68 -5.8736 1.00000 69 -5.8556 1.00000 70 -5.8183 1.00000 71 -5.7791 1.00000 72 -5.7511 1.00000 73 -5.7059 1.00000 74 -5.7011 1.00000 75 -5.6974 1.00000 76 -5.6574 1.00000 77 -5.6184 1.00000 78 -5.6101 1.00000 79 -5.5001 1.00000 80 -5.4980 1.00000 81 -5.3935 1.00000 82 -5.3884 1.00000 83 -5.3492 1.00000 84 -5.3367 1.00000 85 -5.3021 1.00000 86 -5.2842 1.00000 87 -5.2699 1.00000 88 -5.1866 1.00000 89 -5.1725 1.00000 90 -5.1634 1.00000 91 -5.1592 1.00000 92 -5.1141 1.00000 93 -5.1019 1.00000 94 -5.0925 1.00000 95 -5.0842 1.00000 96 -5.0486 1.00000 97 -5.0066 1.00000 98 -4.9890 1.00000 99 -4.9517 1.00000 100 -4.9264 1.00000 101 -4.8808 1.00000 102 -4.8731 1.00000 103 -4.8630 1.00000 104 -4.8381 1.00000 105 -4.8325 1.00000 106 -4.8204 1.00000 107 -4.8130 1.00000 108 -4.7791 1.00000 109 -4.7134 1.00000 110 -4.7047 1.00000 111 -4.6857 1.00000 112 -4.6836 1.00000 113 -4.6556 1.00000 114 -4.6354 1.00000 115 -4.5968 1.00000 116 -4.5811 1.00000 117 -4.5456 1.00000 118 -4.4703 1.00000 119 -4.4560 1.00000 120 -4.4528 1.00000 121 -4.4170 1.00000 122 -4.4058 1.00000 123 -4.3885 1.00000 124 -4.3298 1.00000 125 -4.3084 1.00000 126 -4.2532 1.00000 127 -4.2472 1.00000 128 -4.2396 1.00000 129 -4.2320 1.00000 130 -4.2223 1.00000 131 -4.2054 1.00000 132 -4.1430 1.00000 133 -4.1414 1.00000 134 -4.1332 1.00000 135 -4.1292 1.00000 136 -4.1239 1.00000 137 -4.0859 1.00000 138 -4.0797 1.00000 139 -4.0709 1.00000 140 -4.0595 1.00000 141 -4.0439 1.00000 142 -4.0214 1.00000 143 -4.0149 1.00000 144 -3.9819 1.00000 145 -3.9637 1.00000 146 -3.9440 1.00000 147 -3.8605 1.00000 148 -3.8453 1.00000 149 -3.8385 1.00000 150 -3.8314 1.00000 151 -3.8233 1.00000 152 -3.8207 1.00000 153 -3.7998 1.00000 154 -3.7505 1.00000 155 -3.7499 1.00000 156 -3.7293 1.00000 157 -3.7165 1.00000 158 -3.7118 1.00000 159 -3.6885 1.00000 160 -3.6795 1.00000 161 -3.6542 1.00000 162 -3.6460 1.00000 163 -3.6416 1.00000 164 -3.6304 1.00000 165 -3.6225 1.00000 166 -3.6136 1.00000 167 -3.5994 1.00000 168 -3.5895 1.00000 169 -3.5796 1.00000 170 -3.5336 1.00000 171 -3.5271 1.00000 172 -3.5049 1.00000 173 -3.4952 1.00000 174 -3.4857 1.00000 175 -3.4800 1.00000 176 -3.4626 1.00000 177 -3.4576 1.00000 178 -3.4425 1.00000 179 -3.4391 1.00000 180 -3.4314 1.00000 181 -3.3751 1.00000 182 -3.3666 1.00000 183 -3.3428 1.00000 184 -3.3240 1.00000 185 -3.3210 1.00000 186 -3.3080 1.00000 187 -3.3030 1.00000 188 -3.2920 1.00000 189 -3.2853 1.00000 190 -3.2817 1.00000 191 -3.2677 1.00000 192 -3.2596 1.00000 193 -3.2481 1.00000 194 -3.2429 1.00000 195 -3.2342 1.00000 196 -3.2312 1.00000 197 -3.2174 1.00000 198 -3.1939 1.00000 199 -3.1722 1.00000 200 -3.0757 1.00000 201 -3.0722 1.00000 202 -3.0576 1.00000 203 -2.9955 1.00000 204 -2.9868 1.00000 205 -2.9807 1.00000 206 -2.9679 1.00000 207 -2.9608 1.00000 208 -2.9472 1.00000 209 -2.8773 1.00000 210 -2.8602 1.00000 211 -2.8567 1.00000 212 -2.8485 1.00000 213 -2.8324 1.00000 214 -2.7668 1.00000 215 -2.6991 1.00000 216 -2.6954 1.00000 217 -2.6889 1.00000 218 -2.6822 1.00000 219 -2.6765 1.00000 220 -2.6273 1.00000 221 -2.5398 1.00000 222 -2.5248 1.00000 223 -2.5148 1.00000 224 -2.5132 1.00000 225 -2.5058 1.00000 226 -2.5018 1.00000 227 -2.4985 1.00000 228 -2.4963 1.00000 229 -2.4932 1.00000 230 -2.4910 1.00000 231 -2.4671 1.00000 232 -2.4601 1.00000 233 -2.4241 1.00000 234 -2.4146 1.00000 235 -2.4055 1.00000 236 -2.3951 1.00000 237 -2.3184 1.00000 238 -2.3119 1.00000 239 -2.3048 1.00000 240 -2.3009 1.00000 241 -2.2543 1.00000 242 -2.2283 1.00000 243 -2.2203 1.00000 244 -2.1676 1.00000 245 -2.1264 1.00000 246 -2.1091 1.00000 247 -2.1011 1.00000 248 -2.0486 1.00000 249 -2.0460 1.00000 250 -2.0332 1.00000 251 -2.0213 1.00000 252 -1.9301 1.00000 253 -1.9256 1.00000 254 -1.9163 1.00000 255 -1.9051 1.00000 256 -1.8449 1.00000 257 -1.8394 1.00000 258 -1.7622 1.00000 259 -1.7329 1.00000 260 -1.7237 1.00000 261 -1.7159 1.00000 262 -1.7020 1.00000 263 -1.6944 1.00000 264 -1.6819 1.00000 265 -1.6701 1.00000 266 -1.6493 1.00000 267 -1.5669 1.00000 268 -1.5443 1.00000 269 -1.5403 1.00000 270 -1.5272 1.00000 271 -1.5226 1.00000 272 -1.5215 1.00000 273 -1.4804 1.00000 274 -1.4583 1.00000 275 -1.4542 1.00000 276 -1.4392 1.00000 277 -1.4309 1.00000 278 -1.4243 1.00000 279 -1.4214 1.00000 280 -1.4090 1.00000 281 -1.3960 1.00000 282 -1.3918 1.00000 283 -1.3614 1.00000 284 -1.3491 1.00000 285 -1.3272 1.00000 286 -1.3105 1.00000 287 -1.2977 1.00000 288 -1.2704 1.00000 289 -1.2499 1.00000 290 -1.2394 1.00000 291 -1.2372 1.00000 292 -1.1756 1.00000 293 -1.1729 1.00000 294 -1.1690 1.00000 295 -1.1637 1.00000 296 -1.1391 1.00000 297 -1.1085 1.00000 298 -1.0078 1.00000 299 -0.9962 1.00000 300 -0.9781 1.00000 301 -0.9606 1.00000 302 -0.9469 1.00000 303 -0.9435 1.00000 304 -0.9151 1.00000 305 -0.8976 1.00000 306 -0.8758 1.00000 307 -0.8431 1.00000 308 -0.8331 1.00000 309 -0.8111 1.00000 310 -0.7699 1.00000 311 -0.7581 1.00000 312 -0.7572 1.00000 313 -0.7347 1.00000 314 -0.7092 1.00000 315 -0.6894 1.00000 316 -0.6867 1.00000 317 -0.6399 1.00000 318 -0.6364 1.00000 319 -0.6325 1.00000 320 -0.6280 1.00000 321 -0.5782 1.00000 322 -0.5729 1.00000 323 -0.5409 1.00000 324 -0.5317 1.00000 325 -0.5153 1.00000 326 -0.5078 1.00000 327 -0.5032 1.00000 328 -0.4989 1.00000 329 -0.4874 1.00001 330 -0.4592 1.00033 331 -0.4546 1.00052 332 -0.4512 1.00072 333 -0.4493 1.00086 334 -0.4275 1.00515 335 -0.4232 1.00691 336 -0.3785 1.03447 337 -0.3351 0.72759 338 -0.3136 0.37659 339 -0.3022 0.20468 340 -0.2970 0.14114 341 -0.2543 -0.03387 342 -0.2475 -0.02896 343 -0.2441 -0.02591 344 -0.2412 -0.02323 345 -0.2336 -0.01648 346 -0.2271 -0.01157 347 -0.2166 -0.00593 348 -0.2133 -0.00469 349 -0.0849 -0.00000 350 -0.0661 -0.00000 351 -0.0485 -0.00000 352 -0.0259 -0.00000 353 -0.0123 -0.00000 354 0.0018 -0.00000 355 0.0131 -0.00000 356 0.0164 -0.00000 357 0.2217 -0.00000 358 0.3328 -0.00000 359 0.3443 -0.00000 360 0.3474 -0.00000 361 0.4513 -0.00000 362 0.5012 -0.00000 363 0.5143 -0.00000 364 0.5252 -0.00000 365 0.6289 -0.00000 366 1.1660 0.00000 367 1.2786 0.00000 368 1.2818 0.00000 369 1.3523 0.00000 370 1.4622 0.00000 371 1.5578 0.00000 372 1.6174 0.00000 373 1.6487 0.00000 374 1.6511 0.00000 375 1.7455 0.00000 376 1.8728 0.00000 377 1.9685 0.00000 378 1.9742 0.00000 379 2.1480 0.00000 380 2.1545 0.00000 381 2.5196 0.00000 382 2.6490 0.00000 383 2.6590 0.00000 384 2.7032 0.00000 385 2.7181 0.00000 386 2.8538 0.00000 387 2.9981 0.00000 388 3.1949 0.00000 389 3.1976 0.00000 390 3.2305 0.00000 391 3.2619 0.00000 392 3.6593 0.00000 393 3.7200 0.00000 394 3.7924 0.00000 395 3.8416 0.00000 396 3.9377 0.00000 397 3.9720 0.00000 398 4.0009 0.00000 399 4.1123 0.00000 400 4.1469 0.00000 401 4.5723 0.00000 402 4.9145 0.00000 403 4.9308 0.00000 404 4.9887 0.00000 405 5.1084 0.00000 406 5.1545 0.00000 407 5.1903 0.00000 408 5.2769 0.00000 409 5.3217 0.00000 410 5.3588 0.00000 411 5.3771 0.00000 412 5.4473 0.00000 413 5.6046 0.00000 414 5.6422 0.00000 415 5.6920 0.00000 416 5.7247 0.00000 417 5.7984 0.00000 418 5.8433 0.00000 419 5.8573 0.00000 420 5.8663 0.00000 421 5.8716 0.00000 422 5.8860 0.00000 423 5.9095 0.00000 424 5.9873 0.00000 425 5.9992 0.00000 426 6.0739 0.00000 427 6.2027 0.00000 428 6.3218 0.00000 429 6.3931 0.00000 430 6.4136 0.00000 431 6.5226 0.00000 432 6.5588 0.00000 433 6.6027 0.00000 434 6.6172 0.00000 435 6.6568 0.00000 436 6.6646 0.00000 437 6.6808 0.00000 438 6.7283 0.00000 439 6.7790 0.00000 440 6.8032 0.00000 441 6.8362 0.00000 442 6.9449 0.00000 443 7.0639 0.00000 444 7.1334 0.00000 445 7.1879 0.00000 446 7.2845 0.00000 447 7.3404 0.00000 448 7.5501 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.3879 1.00000 2 -22.6783 1.00000 3 -21.6764 1.00000 4 -20.6507 1.00000 5 -10.3889 1.00000 6 -10.2128 1.00000 7 -9.6784 1.00000 8 -9.2454 1.00000 9 -9.2424 1.00000 10 -9.2316 1.00000 11 -7.9647 1.00000 12 -7.9119 1.00000 13 -7.9068 1.00000 14 -7.8065 1.00000 15 -7.5497 1.00000 16 -7.5408 1.00000 17 -7.5342 1.00000 18 -7.1265 1.00000 19 -7.0727 1.00000 20 -7.0685 1.00000 21 -7.0645 1.00000 22 -7.0583 1.00000 23 -7.0506 1.00000 24 -6.9806 1.00000 25 -6.7897 1.00000 26 -6.7878 1.00000 27 -6.7797 1.00000 28 -6.7663 1.00000 29 -6.7590 1.00000 30 -6.7417 1.00000 31 -6.7088 1.00000 32 -6.7041 1.00000 33 -6.7023 1.00000 34 -6.6987 1.00000 35 -6.6975 1.00000 36 -6.6904 1.00000 37 -6.5734 1.00000 38 -6.5692 1.00000 39 -6.5629 1.00000 40 -6.5566 1.00000 41 -6.5493 1.00000 42 -6.5478 1.00000 43 -6.5063 1.00000 44 -6.5029 1.00000 45 -6.4942 1.00000 46 -6.2911 1.00000 47 -6.2633 1.00000 48 -6.2580 1.00000 49 -6.2556 1.00000 50 -6.2486 1.00000 51 -6.2417 1.00000 52 -6.2401 1.00000 53 -6.1347 1.00000 54 -6.1280 1.00000 55 -6.1220 1.00000 56 -6.1072 1.00000 57 -6.0738 1.00000 58 -6.0724 1.00000 59 -6.0699 1.00000 60 -6.0686 1.00000 61 -6.0671 1.00000 62 -6.0411 1.00000 63 -5.8773 1.00000 64 -5.7901 1.00000 65 -5.7749 1.00000 66 -5.7679 1.00000 67 -5.7633 1.00000 68 -5.7604 1.00000 69 -5.7594 1.00000 70 -5.7543 1.00000 71 -5.7517 1.00000 72 -5.7255 1.00000 73 -5.7130 1.00000 74 -5.7089 1.00000 75 -5.6798 1.00000 76 -5.6389 1.00000 77 -5.6366 1.00000 78 -5.6325 1.00000 79 -5.6021 1.00000 80 -5.5993 1.00000 81 -5.5924 1.00000 82 -5.5046 1.00000 83 -5.5015 1.00000 84 -5.4827 1.00000 85 -5.2934 1.00000 86 -5.2812 1.00000 87 -5.2747 1.00000 88 -5.2033 1.00000 89 -5.1609 1.00000 90 -5.1575 1.00000 91 -5.1529 1.00000 92 -5.1505 1.00000 93 -5.1490 1.00000 94 -5.1452 1.00000 95 -5.1378 1.00000 96 -5.1296 1.00000 97 -5.1221 1.00000 98 -5.0838 1.00000 99 -5.0004 1.00000 100 -4.9924 1.00000 101 -4.9902 1.00000 102 -4.9082 1.00000 103 -4.8896 1.00000 104 -4.8080 1.00000 105 -4.8022 1.00000 106 -4.7985 1.00000 107 -4.7831 1.00000 108 -4.7746 1.00000 109 -4.7673 1.00000 110 -4.7302 1.00000 111 -4.6364 1.00000 112 -4.6339 1.00000 113 -4.6169 1.00000 114 -4.5195 1.00000 115 -4.5135 1.00000 116 -4.4950 1.00000 117 -4.4353 1.00000 118 -4.4182 1.00000 119 -4.4153 1.00000 120 -4.4126 1.00000 121 -4.4096 1.00000 122 -4.4063 1.00000 123 -4.4033 1.00000 124 -4.4001 1.00000 125 -4.3984 1.00000 126 -4.3931 1.00000 127 -4.3916 1.00000 128 -4.3885 1.00000 129 -4.3343 1.00000 130 -4.1331 1.00000 131 -4.1070 1.00000 132 -4.1023 1.00000 133 -4.0882 1.00000 134 -4.0867 1.00000 135 -4.0803 1.00000 136 -4.0727 1.00000 137 -4.0693 1.00000 138 -4.0527 1.00000 139 -4.0400 1.00000 140 -4.0128 1.00000 141 -3.9377 1.00000 142 -3.9336 1.00000 143 -3.9244 1.00000 144 -3.9216 1.00000 145 -3.9148 1.00000 146 -3.9127 1.00000 147 -3.8456 1.00000 148 -3.8409 1.00000 149 -3.8399 1.00000 150 -3.8359 1.00000 151 -3.8346 1.00000 152 -3.8330 1.00000 153 -3.8226 1.00000 154 -3.8100 1.00000 155 -3.8052 1.00000 156 -3.7720 1.00000 157 -3.7618 1.00000 158 -3.7564 1.00000 159 -3.7548 1.00000 160 -3.7393 1.00000 161 -3.7329 1.00000 162 -3.6932 1.00000 163 -3.6817 1.00000 164 -3.6707 1.00000 165 -3.6119 1.00000 166 -3.6091 1.00000 167 -3.5717 1.00000 168 -3.5521 1.00000 169 -3.5480 1.00000 170 -3.5442 1.00000 171 -3.5425 1.00000 172 -3.5370 1.00000 173 -3.5337 1.00000 174 -3.5308 1.00000 175 -3.5267 1.00000 176 -3.5200 1.00000 177 -3.5080 1.00000 178 -3.5049 1.00000 179 -3.4899 1.00000 180 -3.4491 1.00000 181 -3.4470 1.00000 182 -3.4432 1.00000 183 -3.3984 1.00000 184 -3.3929 1.00000 185 -3.3808 1.00000 186 -3.3694 1.00000 187 -3.3668 1.00000 188 -3.3526 1.00000 189 -3.3140 1.00000 190 -3.3043 1.00000 191 -3.2680 1.00000 192 -3.2451 1.00000 193 -3.2248 1.00000 194 -3.2096 1.00000 195 -3.2032 1.00000 196 -3.1928 1.00000 197 -3.1133 1.00000 198 -3.1084 1.00000 199 -3.1062 1.00000 200 -3.0999 1.00000 201 -3.0933 1.00000 202 -3.0743 1.00000 203 -3.0398 1.00000 204 -3.0279 1.00000 205 -3.0023 1.00000 206 -2.9572 1.00000 207 -2.9397 1.00000 208 -2.9356 1.00000 209 -2.8405 1.00000 210 -2.8101 1.00000 211 -2.8048 1.00000 212 -2.7678 1.00000 213 -2.5586 1.00000 214 -2.5493 1.00000 215 -2.5348 1.00000 216 -2.4938 1.00000 217 -2.4867 1.00000 218 -2.4844 1.00000 219 -2.4779 1.00000 220 -2.4737 1.00000 221 -2.4688 1.00000 222 -2.4386 1.00000 223 -2.4320 1.00000 224 -2.4222 1.00000 225 -2.3815 1.00000 226 -2.3715 1.00000 227 -2.3637 1.00000 228 -2.3450 1.00000 229 -2.3362 1.00000 230 -2.3290 1.00000 231 -2.3200 1.00000 232 -2.3163 1.00000 233 -2.3085 1.00000 234 -2.2968 1.00000 235 -2.2865 1.00000 236 -2.2740 1.00000 237 -2.2692 1.00000 238 -2.2014 1.00000 239 -2.1956 1.00000 240 -2.1874 1.00000 241 -2.1793 1.00000 242 -2.1780 1.00000 243 -2.1748 1.00000 244 -2.1649 1.00000 245 -2.1488 1.00000 246 -2.1090 1.00000 247 -2.0523 1.00000 248 -2.0500 1.00000 249 -2.0409 1.00000 250 -2.0359 1.00000 251 -2.0330 1.00000 252 -2.0221 1.00000 253 -2.0084 1.00000 254 -1.9880 1.00000 255 -1.9820 1.00000 256 -1.9622 1.00000 257 -1.9598 1.00000 258 -1.9398 1.00000 259 -1.9348 1.00000 260 -1.9299 1.00000 261 -1.7233 1.00000 262 -1.6998 1.00000 263 -1.6823 1.00000 264 -1.5901 1.00000 265 -1.5846 1.00000 266 -1.5802 1.00000 267 -1.5459 1.00000 268 -1.5366 1.00000 269 -1.5305 1.00000 270 -1.5258 1.00000 271 -1.5224 1.00000 272 -1.4967 1.00000 273 -1.4511 1.00000 274 -1.4322 1.00000 275 -1.4167 1.00000 276 -1.3924 1.00000 277 -1.3255 1.00000 278 -1.3147 1.00000 279 -1.3078 1.00000 280 -1.3041 1.00000 281 -1.2990 1.00000 282 -1.2939 1.00000 283 -1.2916 1.00000 284 -1.2786 1.00000 285 -1.2488 1.00000 286 -1.2069 1.00000 287 -1.1872 1.00000 288 -1.1724 1.00000 289 -1.1653 1.00000 290 -1.1599 1.00000 291 -1.1530 1.00000 292 -1.1403 1.00000 293 -1.1313 1.00000 294 -1.1284 1.00000 295 -1.1262 1.00000 296 -1.1201 1.00000 297 -1.1073 1.00000 298 -1.0986 1.00000 299 -1.0964 1.00000 300 -1.0891 1.00000 301 -1.0505 1.00000 302 -1.0341 1.00000 303 -1.0044 1.00000 304 -0.9299 1.00000 305 -0.8664 1.00000 306 -0.8572 1.00000 307 -0.8476 1.00000 308 -0.8344 1.00000 309 -0.8304 1.00000 310 -0.7825 1.00000 311 -0.7466 1.00000 312 -0.7387 1.00000 313 -0.7301 1.00000 314 -0.6685 1.00000 315 -0.6571 1.00000 316 -0.6544 1.00000 317 -0.6502 1.00000 318 -0.6458 1.00000 319 -0.6279 1.00000 320 -0.6260 1.00000 321 -0.6168 1.00000 322 -0.5999 1.00000 323 -0.5648 1.00000 324 -0.5567 1.00000 325 -0.5525 1.00000 326 -0.5485 1.00000 327 -0.5416 1.00000 328 -0.5332 1.00000 329 -0.5271 1.00000 330 -0.5218 1.00000 331 -0.5102 1.00000 332 -0.5063 1.00000 333 -0.5039 1.00000 334 -0.4998 1.00000 335 -0.4960 1.00000 336 -0.4871 1.00001 337 -0.4834 1.00002 338 -0.4802 1.00003 339 -0.4777 1.00004 340 -0.4543 1.00053 341 -0.4462 1.00114 342 -0.4397 1.00199 343 -0.3310 0.66500 344 -0.2179 -0.00650 345 -0.2105 -0.00383 346 -0.2085 -0.00328 347 -0.2017 -0.00190 348 -0.1983 -0.00142 349 -0.1797 -0.00024 350 -0.1549 -0.00001 351 -0.1540 -0.00001 352 -0.1173 -0.00000 353 0.1110 -0.00000 354 0.1137 -0.00000 355 0.1283 -0.00000 356 0.1321 -0.00000 357 0.1329 -0.00000 358 0.1396 -0.00000 359 0.3346 -0.00000 360 0.3445 -0.00000 361 0.3537 -0.00000 362 0.3573 -0.00000 363 0.3613 -0.00000 364 0.3625 -0.00000 365 0.4735 -0.00000 366 0.4914 -0.00000 367 0.5613 -0.00000 368 0.8792 -0.00000 369 0.8975 -0.00000 370 1.0061 -0.00000 371 1.3894 0.00000 372 1.4005 0.00000 373 1.4101 0.00000 374 1.4216 0.00000 375 1.4252 0.00000 376 1.5762 0.00000 377 2.3299 0.00000 378 2.4460 0.00000 379 2.4862 0.00000 380 2.5488 0.00000 381 2.5777 0.00000 382 2.6640 0.00000 383 2.7720 0.00000 384 2.9651 0.00000 385 2.9691 0.00000 386 2.9713 0.00000 387 3.4337 0.00000 388 3.4387 0.00000 389 3.4467 0.00000 390 3.6606 0.00000 391 3.6734 0.00000 392 3.6918 0.00000 393 3.7127 0.00000 394 3.7204 0.00000 395 3.8541 0.00000 396 3.8998 0.00000 397 3.9090 0.00000 398 3.9210 0.00000 399 4.3104 0.00000 400 4.3193 0.00000 401 4.3301 0.00000 402 4.5612 0.00000 403 4.5926 0.00000 404 4.6170 0.00000 405 4.6339 0.00000 406 4.8445 0.00000 407 5.0533 0.00000 408 5.1853 0.00000 409 5.2829 0.00000 410 5.3221 0.00000 411 5.4047 0.00000 412 5.5700 0.00000 413 5.6758 0.00000 414 5.6889 0.00000 415 5.7085 0.00000 416 5.7379 0.00000 417 5.7870 0.00000 418 5.8307 0.00000 419 5.8835 0.00000 420 5.9096 0.00000 421 5.9569 0.00000 422 6.0812 0.00000 423 6.1395 0.00000 424 6.2235 0.00000 425 6.2863 0.00000 426 6.3188 0.00000 427 6.3490 0.00000 428 6.3869 0.00000 429 6.4289 0.00000 430 6.4403 0.00000 431 6.4658 0.00000 432 6.5000 0.00000 433 6.5071 0.00000 434 6.5236 0.00000 435 6.5504 0.00000 436 6.6201 0.00000 437 6.7033 0.00000 438 6.7337 0.00000 439 6.8488 0.00000 440 6.8705 0.00000 441 6.9168 0.00000 442 7.1025 0.00000 443 7.4318 0.00000 444 7.4603 0.00000 445 7.6405 0.00000 446 7.7457 0.00000 447 7.8403 0.00000 448 7.8648 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 -6.745 0.000 -0.001 -0.012 0.000 -6.840 0.000 -0.001 0.000 -6.632 -0.000 0.001 -0.012 0.000 -6.730 -0.000 -0.001 -0.000 -6.622 0.000 0.001 -0.001 -0.000 -6.721 -0.012 0.001 0.000 -6.633 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.745 0.000 -0.012 0.001 -6.840 0.000 -0.001 -0.012 0.000 -6.920 0.000 -0.001 0.000 -6.730 -0.000 0.001 -0.012 0.000 -6.813 -0.000 -0.001 -0.000 -6.721 0.000 0.001 -0.001 -0.000 -6.804 -0.012 0.001 0.000 -6.732 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.840 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 -6.745 0.000 -0.001 -0.012 0.000 -6.840 0.000 -0.001 0.000 -6.632 -0.000 0.001 -0.012 0.000 -6.730 -0.000 -0.001 -0.000 -6.622 0.000 0.001 -0.001 -0.000 -6.721 -0.012 0.001 0.000 -6.633 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.745 0.000 -0.012 0.001 -6.840 0.000 -0.001 -0.012 0.000 -6.920 0.000 -0.001 0.000 -6.730 -0.000 0.001 -0.012 0.000 -6.813 -0.000 -0.001 -0.000 -6.721 0.000 0.001 -0.001 -0.000 -6.804 -0.012 0.001 0.000 -6.732 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.840 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 3.224 0.005 -0.004 -0.250 0.004 -2.182 -0.004 0.003 0.057 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.060 -0.003 0.011 -0.248 -0.003 -2.285 0.002 -0.007 0.064 -0.001 0.000 -0.283 0.001 0.000 0.017 -0.004 -0.003 4.463 -0.003 0.004 0.003 0.002 -2.878 0.002 -0.003 0.826 -0.133 -0.000 -0.351 0.001 -0.000 -0.250 0.011 -0.003 4.041 0.007 0.065 -0.007 0.002 -2.273 -0.005 0.000 -0.001 0.000 0.000 -0.283 0.000 0.004 -0.248 0.004 0.007 3.226 -0.003 0.055 -0.003 -0.005 -2.184 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.182 -0.003 0.003 0.065 -0.003 2.777 0.002 -0.002 0.075 0.002 -0.000 -0.000 -0.000 -0.000 0.053 -0.000 -0.004 -2.285 0.002 -0.007 0.055 0.002 2.336 -0.001 0.005 0.076 0.000 -0.000 0.269 -0.000 -0.000 -0.019 0.003 0.002 -2.878 0.002 -0.003 -0.002 -0.001 3.072 -0.001 0.002 -0.712 0.091 0.000 0.403 -0.001 -0.000 0.057 -0.007 0.002 -2.273 -0.005 0.075 0.005 -0.001 2.327 0.003 0.000 0.000 0.000 -0.000 0.269 -0.000 -0.003 0.064 -0.003 -0.005 -2.184 0.002 0.076 0.002 0.003 2.778 -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 2.346 -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 -0.351 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 0.053 -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) -37.67767 E6 (eV) : -19.9072 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 385645.19017384861.02276************ -217.57606 364.09873 160.54447 Hartree395780.89635395176.75389************ -80.37938 233.90606 190.31731 E(xc) -2992.04131 -2992.81177 -3011.33314 -0.53128 0.47420 -0.17372 Local ************************799328.06251 268.38505 -589.05724 -362.58390 n-local 312.37462 311.43074 249.74197 -0.79526 0.97265 -1.07807 augment 3336.31547 3337.51578 3448.90980 1.35464 -0.91027 0.67610 Kinetic 9860.59227 9867.47891 10171.41263 28.67318 -8.12430 12.50927 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64702 -39.58219 -26.56885 -0.00065 -0.01918 -0.03445 ------------------------------------------------------------------------------------- Total -61.48115 -60.62807 10.69528 -0.86976 1.34065 0.17702 in kB -31.85074 -31.40880 5.54076 -0.45059 0.69453 0.09171 external pressure = -19.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.349E+00 -.162E+00 0.287E+04 0.353E+00 0.165E+00 -.287E+04 -.116E-01 0.401E-02 -.118E+01 0.131E-03 0.240E-03 -.143E-02 -.935E-01 -.816E-01 0.287E+04 0.905E-01 0.907E-01 -.287E+04 0.959E-03 -.123E-01 -.117E+01 0.216E-03 -.493E-04 -.134E-02 -.509E+00 -.566E+00 0.287E+04 0.503E+00 0.566E+00 -.287E+04 0.107E-01 0.698E-02 -.118E+01 0.904E-04 0.913E-04 -.150E-02 -.181E+00 -.504E+00 0.287E+04 0.180E+00 0.509E+00 -.287E+04 -.377E-03 -.178E-02 -.123E+01 0.750E-04 -.131E-03 -.152E-02 -.229E+00 0.319E-01 0.287E+04 0.226E+00 -.513E-01 -.287E+04 -.108E-01 0.149E-01 -.119E+01 0.380E-04 0.221E-03 -.157E-02 -.561E+00 -.301E-01 0.287E+04 0.503E+00 0.674E-02 -.287E+04 0.301E-01 0.139E-01 -.123E+01 -.604E-04 -.420E-04 -.167E-02 -.780E+00 -.480E-01 0.287E+04 0.775E+00 0.478E-01 -.287E+04 0.170E-02 -.122E-02 -.123E+01 -.380E-04 0.120E-03 -.167E-02 0.163E+00 -.604E-01 0.287E+04 -.180E+00 0.766E-01 -.287E+04 0.540E-02 -.187E-01 -.120E+01 0.176E-03 -.872E-04 -.144E-02 0.107E+00 0.415E-01 0.287E+04 -.108E+00 0.580E-02 -.287E+04 -.113E-02 -.193E-01 -.123E+01 -.250E-03 -.181E-03 -.153E-02 0.410E+00 0.120E+00 0.287E+04 -.398E+00 -.939E-01 -.287E+04 -.172E-01 -.696E-02 -.121E+01 -.109E-03 0.222E-03 -.141E-02 0.165E+00 0.358E+00 0.287E+04 -.165E+00 -.352E+00 -.287E+04 -.171E-03 -.780E-03 -.124E+01 -.410E-04 -.101E-03 -.135E-02 0.443E+00 -.302E+00 0.287E+04 -.461E+00 0.315E+00 -.287E+04 0.196E-01 0.281E-02 -.121E+01 -.112E-03 0.914E-04 -.151E-02 -.137E+00 0.506E+00 0.287E+04 0.176E+00 -.524E+00 -.287E+04 -.175E-01 0.847E-02 -.122E+01 -.204E-03 -.171E-03 -.160E-02 0.196E+00 0.122E+00 0.287E+04 -.195E+00 -.137E+00 -.287E+04 0.119E-01 0.143E-01 -.120E+01 0.417E-05 -.635E-04 -.158E-02 0.527E+00 0.470E+00 0.287E+04 -.502E+00 -.466E+00 -.287E+04 -.140E-01 -.129E-01 -.121E+01 0.882E-04 -.208E-03 -.140E-02 0.809E+00 0.177E+00 0.287E+04 -.809E+00 -.172E+00 -.287E+04 -.284E-02 -.235E-02 -.114E+01 -.425E-05 0.489E-04 -.149E-02 0.663E+00 0.266E+00 0.105E+04 -.668E+00 -.283E+00 -.105E+04 -.438E-02 -.129E-01 -.196E+00 -.284E-04 0.260E-03 -.457E-02 -.204E+01 -.783E+00 0.105E+04 0.206E+01 0.789E+00 -.105E+04 -.550E-02 0.556E-02 -.182E+00 0.111E-03 0.387E-03 -.463E-02 -.182E+01 -.131E+01 0.105E+04 0.181E+01 0.131E+01 -.105E+04 0.773E-02 -.181E-01 -.128E+00 0.209E-03 0.294E-03 -.446E-02 0.174E+01 0.905E+00 0.105E+04 -.174E+01 -.916E+00 -.105E+04 0.529E-01 -.416E-01 -.313E-01 0.283E-04 0.197E-03 -.456E-02 0.669E+00 0.188E+01 0.105E+04 -.699E+00 -.186E+01 -.105E+04 0.874E-02 -.257E-01 -.192E+00 -.349E-05 -.181E-03 -.445E-02 0.333E+01 0.111E+01 0.105E+04 -.334E+01 -.108E+01 -.105E+04 -.204E-01 0.329E-01 -.549E-01 0.839E-04 -.228E-03 -.440E-02 -.250E+00 -.489E+00 0.105E+04 0.265E+00 0.522E+00 -.105E+04 0.730E-02 -.331E-01 -.193E+00 0.372E-03 -.101E-03 -.442E-02 -.229E+01 -.695E+00 0.105E+04 0.235E+01 0.741E+00 -.105E+04 0.316E-01 0.199E-02 -.162E+00 0.320E-03 0.502E-05 -.449E-02 -.263E+01 -.125E+01 0.106E+04 0.262E+01 0.127E+01 -.106E+04 0.199E-01 -.798E-02 -.205E+00 -.337E-04 0.193E-03 -.461E-02 -.915E+00 -.298E+01 0.105E+04 0.921E+00 0.296E+01 -.105E+04 0.134E-01 0.133E-01 -.217E+00 0.890E-04 0.601E-04 -.453E-02 0.286E+01 -.125E+00 0.106E+04 -.288E+01 0.115E+00 -.106E+04 -.424E-01 -.302E-01 -.686E-01 -.106E-03 0.153E-04 -.456E-02 0.193E+01 0.516E+00 0.105E+04 -.194E+01 -.562E+00 -.105E+04 0.396E-02 -.420E-01 -.182E+00 -.271E-03 0.195E-04 -.460E-02 -.298E+01 0.223E+01 0.105E+04 0.298E+01 -.221E+01 -.105E+04 0.313E-01 -.492E-01 -.222E+00 -.158E-03 -.450E-04 -.464E-02 -.520E+00 0.128E+01 0.105E+04 0.516E+00 -.126E+01 -.105E+04 0.262E-01 -.521E-02 -.195E+00 -.369E-03 -.344E-03 -.459E-02 0.168E+01 0.213E+01 0.106E+04 -.173E+01 -.210E+01 -.105E+04 -.145E-01 -.354E-02 -.188E+00 -.247E-03 -.263E-03 -.458E-02 -.602E-01 -.141E+01 0.105E+04 0.719E-01 0.143E+01 -.105E+04 -.167E-01 0.373E-02 -.205E+00 0.492E-06 -.267E-03 -.456E-02 0.248E+01 0.117E+02 -.759E+03 -.271E+01 -.116E+02 0.759E+03 0.223E+00 -.119E+00 0.922E-01 -.128E-03 -.262E-03 -.453E-02 0.111E+02 -.110E+02 -.772E+03 -.111E+02 0.108E+02 0.772E+03 0.162E-02 0.181E+00 0.168E+00 -.939E-04 0.107E-03 -.456E-02 0.146E+02 0.742E+01 -.786E+03 -.143E+02 -.725E+01 0.786E+03 -.269E+00 -.163E+00 0.334E-01 0.166E-03 -.128E-03 -.452E-02 0.536E+01 -.441E+01 -.779E+03 -.533E+01 0.441E+01 0.779E+03 -.245E-01 -.253E-02 0.422E+00 0.196E-04 0.333E-03 -.454E-02 -.182E+01 0.133E+02 -.776E+03 0.187E+01 -.133E+02 0.775E+03 -.463E-01 -.289E-01 0.516E+00 -.291E-03 -.302E-03 -.454E-02 -.614E+00 -.653E-01 -.788E+03 0.629E+00 0.636E-01 0.788E+03 -.833E-02 0.878E-02 0.447E+00 0.144E-04 0.174E-03 -.461E-02 0.409E+01 0.103E+02 -.777E+03 -.408E+01 -.103E+02 0.777E+03 -.276E-02 -.176E-02 0.422E+00 0.160E-03 -.172E-03 -.459E-02 0.469E+01 -.432E+01 -.781E+03 -.464E+01 0.431E+01 0.781E+03 -.448E-01 0.102E-01 0.516E+00 -.268E-03 -.685E-07 -.464E-02 -.106E+02 -.695E+01 -.779E+03 0.106E+02 0.694E+01 0.779E+03 0.107E-01 -.554E-02 0.433E+00 0.546E-04 0.394E-03 -.446E-02 -.123E+02 0.822E+01 -.757E+03 0.123E+02 -.828E+01 0.756E+03 0.675E-02 0.613E-01 0.522E+00 -.184E-03 -.341E-04 -.444E-02 -.582E+01 -.116E+02 -.751E+03 0.580E+01 0.116E+02 0.751E+03 0.172E-01 -.833E-02 0.391E+00 0.208E-04 0.140E-03 -.447E-02 -.377E+01 0.358E+01 -.778E+03 0.380E+01 -.361E+01 0.778E+03 -.352E-01 0.296E-01 0.518E+00 0.143E-03 0.837E-04 -.440E-02 -.519E+01 -.807E+01 -.784E+03 0.519E+01 0.805E+01 0.783E+03 -.995E-02 0.239E-01 0.438E+00 0.293E-03 0.954E-04 -.455E-02 0.163E+01 0.105E+01 -.783E+03 -.167E+01 -.101E+01 0.783E+03 0.339E-01 -.343E-01 0.508E+00 0.334E-03 -.987E-04 -.449E-02 0.107E+01 -.126E+02 -.774E+03 -.113E+01 0.126E+02 0.773E+03 0.618E-01 -.119E-01 0.534E+00 -.401E-04 -.100E-03 -.453E-02 -.398E+01 0.393E+01 -.792E+03 0.397E+01 -.393E+01 0.791E+03 0.140E-01 0.111E-01 0.364E+00 -.202E-03 -.241E-03 -.442E-02 -.376E+02 0.202E+02 -.243E+04 0.381E+02 -.203E+02 0.243E+04 -.502E+00 0.685E-01 0.733E+00 -.473E-04 -.212E-04 -.136E-02 0.448E+01 0.771E+02 -.256E+04 -.429E+01 -.774E+02 0.256E+04 -.206E+00 0.363E+00 0.974E+00 -.242E-04 -.178E-03 -.155E-02 0.579E+02 0.192E+02 -.244E+04 -.580E+02 -.193E+02 0.244E+04 0.117E+00 0.108E+00 0.195E+01 0.213E-04 -.634E-04 -.130E-02 -.311E+02 0.519E+02 -.260E+04 0.311E+02 -.519E+02 0.260E+04 -.174E-02 0.231E-01 0.697E+00 -.202E-03 -.980E-04 -.137E-02 0.103E+02 -.806E+02 -.253E+04 -.102E+02 0.810E+02 0.253E+04 -.190E+00 -.419E+00 0.804E+00 0.200E-04 0.299E-04 -.136E-02 0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.171E-01 0.159E-01 0.922E+00 -.134E-03 -.118E-03 -.148E-02 0.420E+02 -.469E+02 -.259E+04 -.421E+02 0.471E+02 0.259E+04 0.145E+00 -.254E+00 0.728E+00 -.884E-04 0.128E-03 -.149E-02 0.151E+01 0.116E+02 -.263E+04 -.151E+01 -.116E+02 0.263E+04 -.813E-02 0.230E-01 0.939E+00 -.155E-03 -.241E-04 -.166E-02 0.317E+02 0.402E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.208E+00 0.383E+00 0.119E+01 0.186E-03 -.713E-04 -.154E-02 0.352E+02 0.671E+01 -.260E+04 -.356E+02 -.669E+01 0.259E+04 0.397E+00 -.194E-01 0.106E+01 0.446E-04 0.782E-04 -.139E-02 -.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.122E-02 -.656E-02 0.971E+00 0.412E-04 -.660E-05 -.135E-02 -.517E+02 0.990E+01 -.258E+04 0.518E+02 -.990E+01 0.258E+04 -.648E-01 -.611E-02 0.827E+00 -.150E-04 0.133E-03 -.127E-02 -.552E+01 0.249E+01 -.263E+04 0.552E+01 -.256E+01 0.263E+04 -.312E-02 0.689E-01 0.980E+00 0.148E-03 -.328E-05 -.164E-02 -.430E+02 -.548E+02 -.257E+04 0.430E+02 0.548E+02 0.257E+04 -.973E-02 0.173E-01 0.574E+00 0.754E-04 0.113E-03 -.136E-02 -.782E+00 -.311E+02 -.262E+04 0.809E+00 0.311E+02 0.262E+04 -.249E-01 0.283E-01 0.946E+00 0.141E-03 -.992E-04 -.146E-02 -.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.114E-02 0.975E+00 -.741E-05 0.210E-03 -.149E-02 -.437E+02 0.918E+02 -.267E+03 0.475E+02 -.993E+02 0.265E+03 -.360E+01 0.717E+01 0.194E+01 0.713E-05 0.155E-04 0.150E-03 -.442E+02 -.643E+02 -.243E+03 0.479E+02 0.701E+02 0.238E+03 -.348E+01 -.550E+01 0.476E+01 0.820E-05 0.824E-05 0.157E-03 -.354E+02 0.885E+00 -.314E+03 0.417E+02 -.512E+00 0.316E+03 -.674E+01 -.384E+00 -.191E+01 0.428E-04 0.822E-05 0.151E-03 0.559E+02 -.768E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.398E-05 0.255E-04 0.142E-03 0.101E+02 0.336E+02 -.166E+04 -.383E+02 -.270E+02 0.168E+04 0.275E+02 -.661E+01 -.275E+02 0.949E-04 0.929E-04 0.958E-03 0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.164E+02 0.373E+02 0.564E+01 0.122E-03 -.451E-05 0.892E-03 -.332E+03 0.423E+02 -.145E+04 0.383E+03 -.480E+02 0.145E+04 -.495E+02 0.637E+01 0.527E+01 -.487E-04 0.103E-03 0.781E-03 0.143E+03 -.240E+03 -.144E+04 -.168E+03 0.281E+03 0.147E+04 0.244E+02 -.387E+02 -.239E+02 0.867E-04 -.952E-05 0.750E-03 0.924E+02 0.146E+03 -.145E+04 -.986E+02 -.157E+03 0.145E+04 0.592E+01 0.723E+01 -.272E+01 0.430E-04 0.131E-03 0.807E-03 ----------------------------------------------------------------------------------------------- -.148E+02 0.132E+00 0.406E+02 0.341E-12 -.625E-12 -.841E-11 0.148E+02 -.132E+00 -.404E+02 0.359E-03 0.368E-03 -.187E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08700 6.40109 29.05194 -0.007457 0.007199 -0.232590 9.70114 8.80146 29.05194 -0.001825 -0.003243 -0.234736 8.31528 6.40108 29.05195 0.004642 0.006921 -0.229927 6.92942 8.80146 29.05191 -0.001978 0.003881 -0.265958 12.47283 4.00068 29.05190 -0.013986 -0.004334 -0.229413 11.08694 1.60028 29.05187 -0.028096 -0.009652 -0.269488 9.70113 4.00070 29.05190 -0.002940 -0.001328 -0.264408 2.77180 1.60029 29.05191 -0.011756 -0.002727 -0.231209 15.24459 8.80152 29.05190 -0.002927 0.027988 -0.260754 13.85872 6.40113 29.05191 -0.005734 0.019983 -0.230330 12.47286 8.80147 29.05189 -0.000172 0.005023 -0.262637 5.54356 6.40111 29.05194 0.001718 0.016594 -0.227523 8.31533 1.60028 29.05189 0.021412 -0.009496 -0.266797 6.92945 4.00069 29.05193 0.013161 -0.001399 -0.228696 5.54359 1.60029 29.05191 0.011200 -0.008378 -0.229539 4.15770 4.00070 29.05187 -0.002481 0.002479 -0.251330 12.47278 7.20112 2.26358 -0.008993 -0.029686 0.217824 11.08697 4.80083 2.26357 0.016025 0.011725 0.210471 9.70109 7.20115 2.26367 0.002601 -0.011014 0.269510 2.77189 4.80068 2.26382 0.056796 -0.052706 0.355889 5.54345 0.00001 2.26356 -0.021243 -0.008500 0.212014 4.15758 2.40054 2.26378 -0.024546 0.057802 0.334130 2.77181 0.00001 2.26355 0.023002 -0.000670 0.199034 1.38608 2.40049 2.26369 0.098644 0.047407 0.284241 8.31524 4.80084 2.26356 0.008837 0.018958 0.198096 6.92940 7.20116 2.26356 0.019249 -0.004278 0.204024 5.54335 4.80071 2.26376 -0.065138 -0.039748 0.307363 4.15763 7.20100 2.26364 -0.002567 -0.088131 0.243146 9.70112 2.40032 2.26356 0.023988 -0.036706 0.205763 8.31527 0.00006 2.26357 0.021123 0.014714 0.207182 6.92922 2.40046 2.26362 -0.072166 0.025051 0.237049 11.08691 0.00006 2.26355 -0.005105 0.018468 0.193063 5.53378 3.19802 4.53539 -0.003583 0.006468 -0.003199 4.15979 5.58854 4.54118 0.001317 -0.006744 0.006141 2.78482 3.20185 4.54964 0.004277 0.003774 0.000069 12.47333 5.59683 4.52298 0.005529 -0.005536 0.019060 6.93551 0.79628 4.51634 -0.001133 0.006480 0.024363 11.09128 7.99599 4.52070 0.006301 0.007006 0.013737 4.15897 0.79083 4.52045 0.001182 0.012274 0.022184 13.86389 7.99713 4.51544 0.001899 -0.000142 0.025124 9.70264 5.59329 4.52416 0.001860 -0.009052 0.012091 8.32192 3.18916 4.51014 -0.004180 -0.002226 0.023413 6.93404 5.60027 4.51680 -0.007762 -0.009788 0.019442 11.09194 3.19310 4.51611 -0.000476 -0.003144 0.026424 8.31588 7.99580 4.52209 -0.007697 0.006814 0.014666 1.38585 0.79724 4.51564 -0.001597 0.005901 0.020780 5.54205 8.00000 4.51315 -0.003913 -0.000676 0.027413 9.70364 0.79446 4.52695 0.002145 0.006181 0.015781 6.95752 3.98586 6.78094 -0.009955 0.018097 0.060526 5.55669 1.56489 6.81333 -0.009098 0.018499 0.003603 4.15946 3.98155 6.88603 0.008704 -0.004745 -0.155517 8.32295 1.58475 6.83383 0.002006 0.004840 -0.010454 5.55919 6.40906 6.81132 -0.004792 -0.028852 0.013980 15.24832 8.79100 6.82714 0.003801 0.009026 -0.021639 13.85110 6.40506 6.82001 0.007655 -0.014299 -0.008774 12.47880 8.78771 6.82436 -0.003998 -0.001085 -0.022969 2.76603 1.56604 6.81606 0.010245 0.017987 -0.001159 12.45434 3.99079 6.82021 0.019256 -0.002016 -0.009742 11.08932 1.58742 6.82667 -0.008403 -0.005134 -0.015635 9.70862 3.98792 6.82898 -0.009610 0.003689 -0.016778 9.70530 8.78234 6.82552 -0.004602 0.001071 -0.020566 8.32347 6.39106 6.83733 -0.008573 -0.010547 0.005532 6.93286 8.78820 6.82368 0.001768 -0.002222 -0.023316 11.08695 6.39079 6.82806 -0.001595 -0.000623 -0.020794 7.21939 3.38850 9.60855 0.180632 -0.286582 -0.008695 7.21510 4.88806 9.25563 0.220322 0.363128 -0.542852 5.18618 4.14065 9.39207 -0.456272 -0.009335 -0.157116 3.78717 4.90762 9.32045 -0.022601 0.008844 0.041156 6.78205 4.23229 9.84553 -0.669925 0.002058 -2.246179 4.21585 4.05241 9.11602 0.156838 -0.003394 0.154526 8.46665 4.46002 11.73262 1.480041 0.710340 0.061226 6.44312 5.68991 12.50626 -0.618299 2.792873 0.582061 7.04765 4.57585 11.88993 -0.301006 -3.571409 2.128617 ----------------------------------------------------------------------------------- total drift: 0.000165 0.000272 -0.002588 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6891060633 eV energy without entropy= -454.6917384746 energy(sigma->0) = -454.68998353 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.799 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 0.377 0.218 7.204 7.799 12 0.377 0.218 7.204 7.798 13 0.376 0.217 7.206 7.800 14 0.377 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 7.203 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 7.836 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 0.619 0.354 2.122 66 1.149 0.636 0.351 2.136 67 1.126 0.697 0.327 2.150 68 1.167 0.622 0.349 2.138 69 0.149 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.155 0.629 0.000 0.784 73 0.523 0.702 0.131 1.356 -------------------------------------------------- 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): 5627.206 User time (sec): 4726.560 System time (sec): 900.646 Elapsed time (sec): 5633.224 Maximum memory used (kb): 221296. Average memory used (kb): N/A Minor page faults: 229391 Major page faults: 7 Voluntary context switches: 3168