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 2024.09.30 23:28:05 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.78 26 2.78 23 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.79 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.79 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.79 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.78 32 2.78 28 2.79 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.78 20 2.78 22 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77 35 2.78 16 2.78 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.250 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 8 2.78 2 2.78 4 2.78 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 32 2.77 29 2.77 8 2.78 5 2.78 6 2.79 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 25 2.77 26 2.77 33 2.77 16 2.78 14 2.78 12 2.79 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.79 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.79 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 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.76 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- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.76 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 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.353 0.330- 69 0.98 66 1.56 67 2.20 66 0.397 0.511 0.318- 69 0.98 65 1.56 67 2.19 49 2.64 67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.19 65 2.20 51 2.71 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.441 0.337- 65 0.98 66 0.98 70 0.169 0.423 0.314- 68 0.98 67 1.01 71 0.533 0.466 0.404- 72 0.284 0.595 0.430- 73 0.402 0.471 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552 length of vectors 11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666566810 0.666660090 0.999761510 0.416615840 0.916610100 0.999757720 0.416613370 0.666662070 0.999760090 0.166590140 0.916651360 0.999712920 0.916587630 0.416617730 0.999784840 0.916550370 0.166617160 0.999720680 0.666611660 0.416616010 0.999719030 0.166577410 0.166637860 0.999780610 0.916552920 0.916716400 0.999724810 0.916561830 0.666682620 0.999776140 0.666600580 0.916648560 0.999724270 0.166586650 0.666679200 0.999770220 0.666677250 0.166604880 0.999720090 0.416640050 0.416625880 0.999770950 0.416641110 0.166606550 0.999778880 0.166591020 0.416635170 0.999756290 0.749978100 0.749858150 0.078099470 0.749987270 0.499979870 0.078089930 0.499972840 0.749922500 0.078157740 0.000175390 0.499797100 0.078258970 0.499898360 0.999929050 0.078094750 0.249794830 0.250124700 0.078237510 0.250009440 0.999964980 0.078076820 0.000159210 0.250120570 0.078182550 0.499948650 0.500001420 0.078068730 0.249991930 0.749954100 0.078078230 0.249839660 0.499839480 0.078190120 0.000076660 0.749678840 0.078118840 0.750071430 0.249863530 0.078086100 0.749969460 0.000000430 0.078083600 0.499694810 0.250038550 0.078115810 0.999924160 0.000023640 0.078062840 0.332514110 0.333045570 0.156178460 0.084101180 0.582048620 0.156380800 0.084384580 0.333452740 0.156708040 0.833535320 0.582861580 0.155778450 0.584005380 0.082926000 0.155541040 0.583945280 0.832775790 0.155679830 0.333860320 0.082356290 0.155696690 0.833953510 0.832884740 0.155502030 0.583833820 0.582466140 0.155792090 0.584454960 0.332112890 0.155315650 0.333725010 0.583227470 0.155541390 0.834110080 0.332520020 0.155540600 0.333574120 0.832760090 0.155723040 0.083408580 0.083021400 0.155516570 0.083186900 0.833187640 0.155416180 0.833793160 0.082734880 0.155888180 0.419845070 0.415131780 0.233376490 0.419537580 0.163049500 0.234553950 0.167717590 0.414673190 0.236929900 0.668070730 0.165059680 0.235237440 0.167594610 0.667419880 0.234463160 0.917462730 0.915604410 0.234987360 0.915724160 0.667044620 0.234757850 0.667821850 0.915231730 0.234896880 0.167846280 0.163158010 0.234660200 0.915484370 0.415613490 0.234783990 0.917450710 0.165298250 0.234988870 0.667882380 0.415339350 0.235063480 0.417939090 0.914672550 0.234939010 0.417843130 0.665569160 0.235370420 0.167604760 0.915268980 0.234865990 0.667114350 0.665579930 0.235024410 0.476220720 0.352857940 0.330276220 0.397040740 0.510529320 0.317989060 0.251597530 0.431749260 0.323043070 0.085922040 0.512461300 0.320817270 0.390462880 0.440514630 0.336941420 0.168605170 0.422816230 0.313915600 0.532563110 0.465848720 0.404230170 0.283714580 0.595498750 0.429734910 0.401654880 0.470578340 0.411714180 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 11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552 length of vectors 11.086899980 11.086899982 29.052410040 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) 0.66656681 0.66666009 0.99976151 0.41661584 0.91661010 0.99975772 0.41661337 0.66666207 0.99976009 0.16659014 0.91665136 0.99971292 0.91658763 0.41661773 0.99978484 0.91655037 0.16661716 0.99972068 0.66661166 0.41661601 0.99971903 0.16657741 0.16663786 0.99978061 0.91655292 0.91671640 0.99972481 0.91656183 0.66668262 0.99977614 0.66660058 0.91664856 0.99972427 0.16658665 0.66667920 0.99977022 0.66667725 0.16660488 0.99972009 0.41664005 0.41662588 0.99977095 0.41664111 0.16660655 0.99977888 0.16659102 0.41663517 0.99975629 0.74997810 0.74985815 0.07809947 0.74998727 0.49997987 0.07808993 0.49997284 0.74992250 0.07815774 0.00017539 0.49979710 0.07825897 0.49989836 0.99992905 0.07809475 0.24979483 0.25012470 0.07823751 0.25000944 0.99996498 0.07807682 0.00015921 0.25012057 0.07818255 0.49994865 0.50000142 0.07806873 0.24999193 0.74995410 0.07807823 0.24983966 0.49983948 0.07819012 0.00007666 0.74967884 0.07811884 0.75007143 0.24986353 0.07808610 0.74996946 0.00000043 0.07808360 0.49969481 0.25003855 0.07811581 0.99992416 0.00002364 0.07806284 0.33251411 0.33304557 0.15617846 0.08410118 0.58204862 0.15638080 0.08438458 0.33345274 0.15670804 0.83353532 0.58286158 0.15577845 0.58400538 0.08292600 0.15554104 0.58394528 0.83277579 0.15567983 0.33386032 0.08235629 0.15569669 0.83395351 0.83288474 0.15550203 0.58383382 0.58246614 0.15579209 0.58445496 0.33211289 0.15531565 0.33372501 0.58322747 0.15554139 0.83411008 0.33252002 0.15554060 0.33357412 0.83276009 0.15572304 0.08340858 0.08302140 0.15551657 0.08318690 0.83318764 0.15541618 0.83379316 0.08273488 0.15588818 0.41984507 0.41513178 0.23337649 0.41953758 0.16304950 0.23455395 0.16771759 0.41467319 0.23692990 0.66807073 0.16505968 0.23523744 0.16759461 0.66741988 0.23446316 0.91746273 0.91560441 0.23498736 0.91572416 0.66704462 0.23475785 0.66782185 0.91523173 0.23489688 0.16784628 0.16315801 0.23466020 0.91548437 0.41561349 0.23478399 0.91745071 0.16529825 0.23498887 0.66788238 0.41533935 0.23506348 0.41793909 0.91467255 0.23493901 0.41784313 0.66556916 0.23537042 0.16760476 0.91526898 0.23486599 0.66711435 0.66557993 0.23502441 0.47622072 0.35285794 0.33027622 0.39704074 0.51052932 0.31798906 0.25159753 0.43174926 0.32304307 0.08592204 0.51246130 0.32081727 0.39046288 0.44051463 0.33694142 0.16860517 0.42281623 0.31391560 0.53256311 0.46584872 0.40423017 0.28371458 0.59549875 0.42973491 0.40165488 0.47057834 0.41171418 position of ions in cartesian coordinates (Angst): 11.08575642 6.40096155 29.04548133 9.70016039 8.80086583 29.04537122 8.31455860 6.40098056 29.04544008 6.92837918 8.80126199 29.04406967 12.47161492 4.00017057 29.04615912 11.08533617 1.59978083 29.04429512 9.70014681 4.00015405 29.04424718 2.77057573 1.59997959 29.04603623 15.24350206 8.80188647 29.04441511 13.85755109 6.40117787 29.04590637 12.47192940 8.80123510 29.04439942 5.54263232 6.40114503 29.04573438 8.31494981 1.59966293 29.04427798 6.92879129 4.00024882 29.04575559 5.54283339 1.59967896 29.04598597 4.15657420 4.00033802 29.04532968 12.47173333 7.19979080 2.26897783 11.08664725 4.80057524 2.26870067 9.70030674 7.20040866 2.27067071 2.77254476 4.79882037 2.27361169 11.08537979 9.60085581 2.26884070 4.15600406 2.40158157 2.27298822 8.31508550 9.60120079 2.26831979 1.38829601 2.40154192 2.27139150 8.31461354 4.80078215 2.26808476 6.92896856 7.20071207 2.26836075 5.54078248 4.79922728 2.27161143 4.15665707 7.19806915 2.26954057 9.70107290 2.39907394 2.26858940 8.31483877 0.00000413 2.26851676 6.92614257 2.40075440 2.26945254 11.08619020 0.00022698 2.26791364 5.53277214 3.19774938 4.53736066 4.15897878 5.58856138 4.54323912 2.78404198 3.20165883 4.55274623 12.47238674 5.59636705 4.52573940 6.93450537 0.79621706 4.51884207 11.09059385 7.99592759 4.52287426 4.15801395 0.79074697 4.52336408 13.86301405 7.99697368 4.51770874 9.70177908 5.59257022 4.52613568 8.32084488 3.18879421 4.51229395 6.93306811 5.59988016 4.51885224 11.09100313 3.19270329 4.51882929 8.31466681 7.99577685 4.52412961 1.38496756 0.79713305 4.51813116 5.54101885 7.99988199 4.51521459 9.70281804 0.79438201 4.52892733 6.95604256 3.98590316 6.78014948 5.55522793 1.56552581 6.81435753 4.15818823 3.98149999 6.88338461 8.32183344 1.58482663 6.83421456 5.55791340 6.40825670 6.81171986 15.24742477 8.79120966 6.82694914 13.85027066 6.40465363 6.82028132 12.47761537 8.78763136 6.82432047 2.76535319 1.56656768 6.81744435 12.45381624 3.99052832 6.82104075 11.08800684 1.58711727 6.82699301 9.70715806 3.98789615 6.82916061 9.70409042 8.78226237 6.82554445 8.32213434 6.39048694 6.83807795 6.93196502 8.78798901 6.82342305 11.08583912 6.39059035 6.82802553 7.23586183 3.38797858 9.59532017 7.23204472 4.90186618 9.23834856 5.18281708 4.14545651 9.38517973 3.79341265 4.92041615 9.32051488 6.77099371 4.22961754 9.78896029 4.21316928 4.05968569 9.12000473 8.48688301 4.47286374 11.74386065 6.44663271 5.71770331 12.48483481 7.06173497 4.51827536 11.96128918 -------------------------------------------------------------------------------------------------------- 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 4760 (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) : 0.4220916E+04 (-0.2538555E+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] -14403.931462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794107 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400291.72033429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20824638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00045012 eigenvalues EBANDS = 2458.10805818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.91623290 eV energy without entropy = 4220.91578278 energy(sigma->0) = 4220.91608286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325894E+04 (-0.3928651E+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] -14403.931462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794107 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400291.72033429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20824638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00255266 eigenvalues EBANDS = -1867.78314643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.97797450 eV energy without entropy = -104.97542184 energy(sigma->0) = -104.97712361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3214425E+03 (-0.3010490E+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] -14403.931462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794107 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400291.72033429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20824638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00878018 eigenvalues EBANDS = -2189.23700150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.42049672 eV energy without entropy = -426.42927690 energy(sigma->0) = -426.42342345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8547140E+01 (-0.8392592E+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] -14403.931462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794107 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400291.72033429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20824638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01621054 eigenvalues EBANDS = -2197.79157159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96763645 eV energy without entropy = -434.98384699 energy(sigma->0) = -434.97303996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2909788E+00 (-0.2902760E+00) number of electron 674.0000015 magnetization 69.8841790 augmentation part 188.3702369 magnetization 53.5975655 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.931462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10098E+02 rms(broyden)= 0.10098E+02 rms(prec ) = 0.10171E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794107 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400291.72033429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20824638 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01616557 eigenvalues EBANDS = -2198.08250544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25861527 eV energy without entropy = -435.27478084 energy(sigma->0) = -435.26400380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.4632676E+02 (-0.1072198E+02) number of electron 674.0000016 magnetization 67.0580473 augmentation part 199.4941999 magnetization 51.2967084 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.885894 electrons x Angstroem Tr[quadrupol] -14389.744244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022960 eV added-field ion interaction 18.679806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72978E+01 rms(broyden)= 0.72972E+01 rms(prec ) = 0.78316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 0.9026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.30902814 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399438.54430576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.39759987 PAW double counting = 52185.76453447 -50477.95069830 entropy T*S EENTRO = 0.01588170 eigenvalues EBANDS = -2938.74383956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93185171 eV energy without entropy = -388.94773341 energy(sigma->0) = -388.93714561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.4370773E+03 (-0.4703250E+02) number of electron 674.0000014 magnetization 65.5110926 augmentation part 180.9753611 magnetization 44.5872809 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -6.720542 electrons x Angstroem Tr[quadrupol] -14395.876095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.321348 eV added-field ion interaction -382.328004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15233E+02 rms(broyden)= 0.15233E+02 rms(prec ) = 0.20517E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6079 1.0675 0.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 970.00283085 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400300.36124661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.81755018 PAW double counting = 56151.48623870 -54476.87458176 entropy T*S EENTRO = 0.00637026 eigenvalues EBANDS = -2071.90627410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -826.00916474 eV energy without entropy = -826.01553500 energy(sigma->0) = -826.01128816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.3272039E+03 (-0.1205023E+02) number of electron 674.0000015 magnetization 62.6890847 augmentation part 195.6567149 magnetization 50.5094950 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.400868 electrons x Angstroem Tr[quadrupol] -14405.865910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.168634 eV added-field ion interaction 115.094140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92183E+01 rms(broyden)= 0.92180E+01 rms(prec ) = 0.10376E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.4042 0.3318 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1468.57768840 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400010.77044748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.52503340 PAW double counting = 58152.81490210 -56503.19450913 entropy T*S EENTRO = -0.00918640 eigenvalues EBANDS = -2507.56866097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.80523236 eV energy without entropy = -498.79604596 energy(sigma->0) = -498.80217023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.8471910E+02 (-0.6748481E+01) number of electron 674.0000015 magnetization 60.2570238 augmentation part 200.6108527 magnetization 48.4180839 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.190867 electrons x Angstroem Tr[quadrupol] -14382.260226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001066 eV added-field ion interaction -6.302486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56466E+01 rms(broyden)= 0.56464E+01 rms(prec ) = 0.74302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 1.6762 0.6465 0.3799 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.34863055 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399375.81737254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11890874 PAW double counting = 60916.68156334 -59296.92814553 entropy T*S EENTRO = -0.00642261 eigenvalues EBANDS = -2911.30324510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08613541 eV energy without entropy = -414.07971281 energy(sigma->0) = -414.08399454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) : 0.1317877E+02 (-0.4447127E+01) number of electron 674.0000015 magnetization 58.5237146 augmentation part 199.6577919 magnetization 44.3399652 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.694752 electrons x Angstroem Tr[quadrupol] -14412.697956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.212445 eV added-field ion interaction -64.861245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47321E+01 rms(broyden)= 0.47316E+01 rms(prec ) = 0.67903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 1.8188 0.6512 0.4774 0.3546 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.57849239 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400073.81726959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25692617 PAW double counting = 61353.87276019 -59726.32666395 entropy T*S EENTRO = -0.00570747 eigenvalues EBANDS = -2149.28585124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.90736578 eV energy without entropy = -400.90165831 energy(sigma->0) = -400.90546329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.1740093E+02 (-0.2375209E+01) number of electron 674.0000016 magnetization 56.8589047 augmentation part 199.3655409 magnetization 40.0894907 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.322215 electrons x Angstroem Tr[quadrupol] -14425.264182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051146 eV added-field ion interaction -51.550031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42110E+01 rms(broyden)= 0.42107E+01 rms(prec ) = 0.51643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6621 2.0998 0.6802 0.4241 0.4241 0.1265 0.2179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.05100497 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400339.61325110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.34260401 PAW double counting = 61864.60021938 -60238.53001479 entropy T*S EENTRO = -0.01676621 eigenvalues EBANDS = -1881.16017676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50643277 eV energy without entropy = -383.48966656 energy(sigma->0) = -383.50084403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.1037476E+02 (-0.7548429E+00) number of electron 674.0000016 magnetization 55.8201867 augmentation part 200.4408783 magnetization 39.4436376 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.458864 electrons x Angstroem Tr[quadrupol] -14416.501235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006160 eV added-field ion interaction -21.997275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26370E+01 rms(broyden)= 0.26362E+01 rms(prec ) = 0.32821E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6361 2.0798 0.5645 0.5645 0.4284 0.4284 0.1259 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.64874774 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -400131.89847814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07940575 PAW double counting = 62639.93174804 -61022.99033279 entropy T*S EENTRO = 0.00102131 eigenvalues EBANDS = -2096.72373020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.13167057 eV energy without entropy = -373.13269188 energy(sigma->0) = -373.13201100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.8435972E+00 (-0.3701319E+00) number of electron 674.0000016 magnetization 55.1242986 augmentation part 200.7906446 magnetization 39.3259582 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.009818 electrons x Angstroem Tr[quadrupol] -14410.260057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.382769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21550E+01 rms(broyden)= 0.21549E+01 rms(prec ) = 0.26398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6002 2.0768 0.5373 0.5373 0.4883 0.4883 0.1260 0.3234 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26941042 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399979.40489959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23003289 PAW double counting = 62554.20532402 -60937.37338574 entropy T*S EENTRO = -0.00134184 eigenvalues EBANDS = -2269.72035564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.97526775 eV energy without entropy = -373.97392591 energy(sigma->0) = -373.97482047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) : 0.4844261E+00 (-0.1335306E+00) number of electron 674.0000016 magnetization 53.6887560 augmentation part 200.8576494 magnetization 37.6483299 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.135964 electrons x Angstroem Tr[quadrupol] -14406.261909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 4.489584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13525E+01 rms(broyden)= 0.13525E+01 rms(prec ) = 0.15179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 2.1002 0.7944 0.7944 0.4520 0.4520 0.4883 0.1260 0.2512 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14122554 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399899.64546514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.63640338 PAW double counting = 62522.60386973 -60905.58661885 entropy T*S EENTRO = -0.01165110 eigenvalues EBANDS = -2352.44855297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.49084167 eV energy without entropy = -373.47919058 energy(sigma->0) = -373.48695798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.4689648E+01 (-0.1465060E+00) number of electron 674.0000016 magnetization 51.4877551 augmentation part 201.0342800 magnetization 35.6350286 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.374543 electrons x Angstroem Tr[quadrupol] -14400.066454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004104 eV added-field ion interaction 12.367539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12209E+01 rms(broyden)= 0.12208E+01 rms(prec ) = 0.13352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6454 2.0836 1.0116 1.0116 0.5242 0.5242 0.3554 0.3554 0.1260 0.2527 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01561685 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399776.23150713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98877657 PAW double counting = 62561.84628862 -60945.21996142 entropy T*S EENTRO = -0.00470704 eigenvalues EBANDS = -2484.39494346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.18048927 eV energy without entropy = -378.17578223 energy(sigma->0) = -378.17892026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.5414783E+01 (-0.1463138E+00) number of electron 674.0000016 magnetization 48.6172814 augmentation part 201.0241949 magnetization 33.2276190 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.736313 electrons x Angstroem Tr[quadrupol] -14396.483998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015861 eV added-field ion interaction 44.085348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12452E+01 rms(broyden)= 0.12452E+01 rms(prec ) = 0.14863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6655 1.8330 1.2256 1.2256 0.6574 0.6574 0.4236 0.4236 0.1260 0.2821 0.2701 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.72166931 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399699.04270740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.82077724 PAW double counting = 62552.32802278 -60934.50935230 entropy T*S EENTRO = -0.01665385 eigenvalues EBANDS = -2596.71697601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59527250 eV energy without entropy = -383.57861866 energy(sigma->0) = -383.58972122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.5526543E+01 (-0.2256243E+00) number of electron 674.0000016 magnetization 46.9105460 augmentation part 200.6869879 magnetization 32.2872257 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.975118 electrons x Angstroem Tr[quadrupol] -14395.736341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027818 eV added-field ion interaction 67.111532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99274E+00 rms(broyden)= 0.99268E+00 rms(prec ) = 0.10811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 1.8301 1.8301 0.6585 0.6585 0.7275 0.7275 0.3695 0.3695 0.1260 0.2609 0.2323 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.73589683 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399685.96314386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.58907206 PAW double counting = 62472.48167027 -60851.81835431 entropy T*S EENTRO = 0.00195102 eigenvalues EBANDS = -2637.96885541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12181568 eV energy without entropy = -389.12376670 energy(sigma->0) = -389.12246602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.1903653E+01 (-0.5533700E-01) number of electron 674.0000016 magnetization 46.6030309 augmentation part 200.8503325 magnetization 32.1176684 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.104310 electrons x Angstroem Tr[quadrupol] -14394.526311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035677 eV added-field ion interaction 52.939024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97833E+00 rms(broyden)= 0.97733E+00 rms(prec ) = 0.10347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6301 1.8835 1.8835 0.6559 0.6559 0.7131 0.7131 0.3595 0.3595 0.2621 0.1260 0.2065 0.1864 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.55552936 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399684.34721623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.32260844 PAW double counting = 62464.80072199 -60843.48582176 entropy T*S EENTRO = -0.00606160 eigenvalues EBANDS = -2626.68517662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02546869 eV energy without entropy = -391.01940708 energy(sigma->0) = -391.02344815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) : 0.4686413E+00 (-0.1238612E-01) number of electron 674.0000016 magnetization 43.6632491 augmentation part 200.5268647 magnetization 29.3928700 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.050749 electrons x Angstroem Tr[quadrupol] -14395.706350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032300 eV added-field ion interaction 69.181729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64520E+00 rms(broyden)= 0.64436E+00 rms(prec ) = 0.66996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6549 1.9819 1.9819 0.7798 0.7798 0.6920 0.6920 0.4402 0.4402 0.3923 0.1260 0.2503 0.2503 0.1935 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.80161046 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399695.54946659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.54854846 PAW double counting = 62465.03032461 -60843.89009803 entropy T*S EENTRO = -0.00826246 eigenvalues EBANDS = -2631.30943156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.55682738 eV energy without entropy = -390.54856493 energy(sigma->0) = -390.55407323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12029 total energy-change (2. order) :-0.4579625E+01 (-0.7819555E-01) number of electron 674.0000016 magnetization 39.7954079 augmentation part 200.5981534 magnetization 26.5029626 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.119668 electrons x Angstroem Tr[quadrupol] -14394.091602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036676 eV added-field ion interaction 73.719339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72949E+00 rms(broyden)= 0.72948E+00 rms(prec ) = 0.82298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 2.2157 2.2157 0.9493 0.9493 0.7493 0.6389 0.6389 0.3832 0.3832 0.3923 0.1260 0.2474 0.2474 0.1984 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.33484475 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399665.51160517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.05516038 PAW double counting = 62493.08220874 -60872.48906118 entropy T*S EENTRO = -0.01301891 eigenvalues EBANDS = -2666.41492871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.13645237 eV energy without entropy = -395.12343346 energy(sigma->0) = -395.13211273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12742 total energy-change (2. order) :-0.3684130E+01 (-0.1232137E+00) number of electron 674.0000016 magnetization 35.2879325 augmentation part 200.4723145 magnetization 23.3981013 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.095602 electrons x Angstroem Tr[quadrupol] -14393.845045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035117 eV added-field ion interaction 65.597097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67502E+00 rms(broyden)= 0.67492E+00 rms(prec ) = 0.77250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.4981 2.4981 1.1296 1.1296 0.6262 0.6262 0.6612 0.5119 0.3864 0.3864 0.3479 0.1260 0.2429 0.2429 0.1962 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.21416240 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399671.71385766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.48538647 PAW double counting = 62424.77889502 -60803.75949926 entropy T*S EENTRO = -0.01312034 eigenvalues EBANDS = -2653.63249674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.82058239 eV energy without entropy = -398.80746205 energy(sigma->0) = -398.81620894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12974 total energy-change (2. order) :-0.4138789E+01 (-0.1487710E+00) number of electron 674.0000015 magnetization 31.1279828 augmentation part 200.2991592 magnetization 20.8246901 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.022135 electrons x Angstroem Tr[quadrupol] -14394.259394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030565 eV added-field ion interaction 52.049335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57219E+00 rms(broyden)= 0.57217E+00 rms(prec ) = 0.63790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 3.5898 2.3067 1.2307 1.2307 0.6343 0.6343 0.6649 0.6649 0.3965 0.3965 0.3955 0.1260 0.2613 0.2428 0.2428 0.1980 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.67095235 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399691.87047425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.55719075 PAW double counting = 62324.55604015 -60702.58255096 entropy T*S EENTRO = -0.01459982 eigenvalues EBANDS = -2622.09587685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.95937091 eV energy without entropy = -402.94477110 energy(sigma->0) = -402.95450431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12810 total energy-change (2. order) :-0.3709979E+01 (-0.1136508E+00) number of electron 674.0000015 magnetization 26.3913551 augmentation part 200.1365702 magnetization 17.6224092 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.898548 electrons x Angstroem Tr[quadrupol] -14394.903452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023621 eV added-field ion interaction 43.075086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62892E+00 rms(broyden)= 0.62891E+00 rms(prec ) = 0.72539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8312 4.6193 2.2745 1.3075 1.3075 0.6470 0.6470 0.6989 0.6989 0.4575 0.3988 0.3988 0.1260 0.3092 0.2451 0.2451 0.2038 0.1935 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.70364757 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399708.52397366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.90137542 PAW double counting = 62244.45591893 -60621.86043178 entropy T*S EENTRO = -0.02050620 eigenvalues EBANDS = -2598.14532801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.66935001 eV energy without entropy = -406.64884381 energy(sigma->0) = -406.66251461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12862 total energy-change (2. order) :-0.2937644E+01 (-0.1184170E+00) number of electron 674.0000015 magnetization 23.6429338 augmentation part 200.0125605 magnetization 16.8021774 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.776266 electrons x Angstroem Tr[quadrupol] -14397.485081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017629 eV added-field ion interaction 65.006192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64469E+00 rms(broyden)= 0.64468E+00 rms(prec ) = 0.77513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8226 4.8934 2.3181 1.3483 1.3483 0.6630 0.6630 0.6812 0.6812 0.4998 0.3959 0.3959 0.1260 0.2873 0.2873 0.2400 0.2400 0.1949 0.1834 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.64074510 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399730.87276796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77740329 PAW double counting = 62164.77797245 -60541.86132579 entropy T*S EENTRO = -0.02448041 eigenvalues EBANDS = -2598.86448808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60699367 eV energy without entropy = -409.58251326 energy(sigma->0) = -409.59883353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11679 total energy-change (2. order) :-0.1260293E+01 (-0.3802807E-01) number of electron 674.0000015 magnetization 23.4022321 augmentation part 199.9547077 magnetization 17.8501233 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.675810 electrons x Angstroem Tr[quadrupol] -14399.320814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013362 eV added-field ion interaction 68.692044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61939E+00 rms(broyden)= 0.61939E+00 rms(prec ) = 0.73327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7978 4.8492 2.2878 1.3240 1.3240 0.6569 0.6569 0.7001 0.7001 0.3459 0.5252 0.3938 0.3938 0.1260 0.3185 0.3008 0.2424 0.2424 0.1970 0.1856 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.33086484 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399752.69359997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79108104 PAW double counting = 62108.78613767 -60485.72135334 entropy T*S EENTRO = -0.02023214 eigenvalues EBANDS = -2581.16013276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86728692 eV energy without entropy = -410.84705479 energy(sigma->0) = -410.86054288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.1371336E+00 (-0.1914589E-02) number of electron 674.0000015 magnetization 23.6029265 augmentation part 199.9506580 magnetization 18.1691035 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.685320 electrons x Angstroem Tr[quadrupol] -14399.696814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013740 eV added-field ion interaction 75.792947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60201E+00 rms(broyden)= 0.60201E+00 rms(prec ) = 0.70609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 4.8496 2.2876 1.3240 1.3240 0.6576 0.6576 0.6996 0.6996 0.4165 0.5287 0.3935 0.3935 0.1260 0.3160 0.3052 0.2424 0.2424 0.1969 0.1857 0.1857 0.0389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.43138904 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399754.73964677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65458636 PAW double counting = 62103.91673707 -60480.84771202 entropy T*S EENTRO = -0.02084062 eigenvalues EBANDS = -2586.21888132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00442054 eV energy without entropy = -410.98357991 energy(sigma->0) = -410.99747366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10702 total energy-change (2. order) : 0.7424794E-02 (-0.3619051E-03) number of electron 674.0000015 magnetization 23.9744711 augmentation part 199.9511630 magnetization 18.4367358 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.702107 electrons x Angstroem Tr[quadrupol] -14399.793186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014422 eV added-field ion interaction 79.744282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58402E+00 rms(broyden)= 0.58402E+00 rms(prec ) = 0.67809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7889 4.8128 2.2739 1.2147 1.3186 1.3186 0.6648 0.6648 0.7079 0.7079 0.5313 0.3940 0.3940 0.1260 0.2764 0.2764 0.3101 0.3101 0.2427 0.2427 0.1976 0.1861 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.38204258 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399754.45537596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63907569 PAW double counting = 62107.73819915 -60484.66202711 entropy T*S EENTRO = -0.02192539 eigenvalues EBANDS = -2590.43693243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99699574 eV energy without entropy = -410.97507035 energy(sigma->0) = -410.98968728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) : 0.2946987E-01 (-0.3007180E-03) number of electron 674.0000015 magnetization 25.3373067 augmentation part 199.9537825 magnetization 19.6077025 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.724668 electrons x Angstroem Tr[quadrupol] -14399.856337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015363 eV added-field ion interaction 84.468898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56795E+00 rms(broyden)= 0.56795E+00 rms(prec ) = 0.65361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 4.7781 2.4088 2.2504 1.3080 1.3080 0.7353 0.7353 0.6733 0.6733 0.5222 0.4037 0.4037 0.4044 0.4044 0.1260 0.3167 0.3086 0.2425 0.2425 0.1956 0.1956 0.1898 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.10571651 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399753.29393654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64257570 PAW double counting = 62114.56332808 -60491.49028157 entropy T*S EENTRO = -0.02295759 eigenvalues EBANDS = -2596.29191818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96752587 eV energy without entropy = -410.94456828 energy(sigma->0) = -410.95987334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12744 total energy-change (2. order) : 0.2529743E+00 (-0.2904914E-02) number of electron 674.0000015 magnetization 29.7883789 augmentation part 199.9691223 magnetization 23.3558093 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.774772 electrons x Angstroem Tr[quadrupol] -14399.537442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017561 eV added-field ion interaction 92.620740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57245E+00 rms(broyden)= 0.57245E+00 rms(prec ) = 0.66655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 6.0964 5.4127 2.3351 1.3814 1.3814 0.9372 0.9372 0.6444 0.6444 0.6596 0.5820 0.5820 0.3874 0.3874 0.1260 0.3240 0.3240 0.2423 0.2423 0.2540 0.1982 0.1875 0.1824 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.25536099 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399745.73818966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87364855 PAW double counting = 62136.79301800 -60513.77928540 entropy T*S EENTRO = -0.02340097 eigenvalues EBANDS = -2611.91565078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71455155 eV energy without entropy = -410.69115057 energy(sigma->0) = -410.70675122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16629 total energy-change (2. order) : 0.3350994E+00 (-0.1814617E-01) number of electron 674.0000015 magnetization 33.4434977 augmentation part 199.9908333 magnetization 24.7068125 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.828135 electrons x Angstroem Tr[quadrupol] -14398.419524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020064 eV added-field ion interaction 99.000025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60104E+00 rms(broyden)= 0.60103E+00 rms(prec ) = 0.70610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0943 8.3172 5.4764 2.3596 1.4045 1.4045 0.9745 0.9745 0.6459 0.6459 0.6111 0.6111 0.6167 0.3873 0.3873 0.3275 0.3275 0.1260 0.2959 0.2430 0.2430 0.2392 0.1981 0.1872 0.1825 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.63214326 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399737.15642918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62177256 PAW double counting = 62149.78879119 -60526.61066189 entropy T*S EENTRO = -0.01206169 eigenvalues EBANDS = -2627.46295409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37945210 eV energy without entropy = -410.36739042 energy(sigma->0) = -410.37543154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15681 total energy-change (2. order) : 0.4788870E+00 (-0.9241302E-02) number of electron 674.0000015 magnetization 22.5730490 augmentation part 199.9724780 magnetization 12.7849766 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.870901 electrons x Angstroem Tr[quadrupol] -14397.861582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022189 eV added-field ion interaction 104.112511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65257E+00 rms(broyden)= 0.65257E+00 rms(prec ) = 0.72810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 6.9621 2.3011 2.0812 2.0812 1.4478 1.4478 0.9408 0.9408 0.6453 0.6453 0.7340 0.5552 0.5552 0.3864 0.3864 0.3390 0.3390 0.1260 0.3061 0.2421 0.2421 0.2461 0.1982 0.1873 0.1825 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1457.74250418 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399735.44407253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36998883 PAW double counting = 62169.73022413 -60546.46096015 entropy T*S EENTRO = -0.01331533 eigenvalues EBANDS = -2634.64488200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90056514 eV energy without entropy = -409.88724981 energy(sigma->0) = -409.89612670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17591 total energy-change (2. order) :-0.1775431E+01 (-0.7363236E-01) number of electron 674.0000015 magnetization 14.6993131 augmentation part 199.9335552 magnetization 9.2368061 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.642405 electrons x Angstroem Tr[quadrupol] -14400.312648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012073 eV added-field ion interaction 74.880136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65459E+00 rms(broyden)= 0.65457E+00 rms(prec ) = 0.73410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 9.5029 3.1463 3.1463 2.2761 1.5031 1.5031 0.9641 0.9641 0.6468 0.6468 0.6252 0.6252 0.5233 0.5233 0.3861 0.3861 0.3367 0.3367 0.1260 0.2422 0.2422 0.2520 0.2379 0.1982 0.1874 0.1823 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.52024520 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399769.55721857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38932886 PAW double counting = 62069.57951980 -60446.33487348 entropy T*S EENTRO = -0.02163977 eigenvalues EBANDS = -2571.07130600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67599621 eV energy without entropy = -411.65435644 energy(sigma->0) = -411.66878295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17364 total energy-change (2. order) :-0.1257020E+01 (-0.3881678E-01) number of electron 674.0000015 magnetization 5.2979110 augmentation part 199.8691166 magnetization 2.9215286 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.470124 electrons x Angstroem Tr[quadrupol] -14402.748096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006466 eV added-field ion interaction 53.395981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62854E+00 rms(broyden)= 0.62852E+00 rms(prec ) = 0.65558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 12.2239 3.4741 3.4741 2.2442 1.5069 1.5069 0.9662 0.9662 0.6475 0.6475 0.6723 0.6723 0.4967 0.4967 0.3861 0.3861 0.3396 0.3396 0.1260 0.2650 0.2421 0.2421 0.2387 0.1718 0.1828 0.1871 0.1981 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.04169711 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399803.46942135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21142638 PAW double counting = 62003.70378775 -60380.35877190 entropy T*S EENTRO = 0.00290044 eigenvalues EBANDS = -2515.88458205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93301590 eV energy without entropy = -412.93591634 energy(sigma->0) = -412.93398271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17361 total energy-change (2. order) :-0.1698266E+01 (-0.3937624E-01) number of electron 674.0000015 magnetization 2.7885775 augmentation part 199.8636331 magnetization 1.8637835 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.188556 electrons x Angstroem Tr[quadrupol] -14404.875934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001040 eV added-field ion interaction 12.414572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43476E+00 rms(broyden)= 0.43475E+00 rms(prec ) = 0.44728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 13.5112 3.3813 3.3813 2.1932 1.5066 1.5066 0.9428 0.9428 0.6486 0.6486 0.6635 0.6635 0.3864 0.3864 0.4633 0.4340 0.3718 0.3718 0.1260 0.2868 0.2623 0.2623 0.2411 0.2411 0.2034 0.1974 0.1873 0.1821 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.06571445 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399832.74107822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61201327 PAW double counting = 61946.61335004 -60323.23217491 entropy T*S EENTRO = 0.00770522 eigenvalues EBANDS = -2445.77675943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63128186 eV energy without entropy = -414.63898708 energy(sigma->0) = -414.63385026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15298 total energy-change (2. order) :-0.4403515E+00 (-0.6173142E-02) number of electron 674.0000015 magnetization 4.3127504 augmentation part 199.8820051 magnetization 3.9684968 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.180218 electrons x Angstroem Tr[quadrupol] -14406.085348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000950 eV added-field ion interaction 14.554174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40900E+00 rms(broyden)= 0.40900E+00 rms(prec ) = 0.42627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 13.5366 3.2563 3.2563 2.1173 1.5602 1.5602 0.9058 0.9058 0.6610 0.6610 0.6348 0.6348 0.5789 0.5166 0.5166 0.4884 0.3877 0.3877 0.3320 0.3320 0.1260 0.2420 0.2420 0.2575 0.2449 0.1982 0.1874 0.1822 0.1713 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.20540581 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399839.83461217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18307700 PAW double counting = 61958.25097598 -60335.13661280 entropy T*S EENTRO = 0.00602650 eigenvalues EBANDS = -2440.56584145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07163340 eV energy without entropy = -415.07765989 energy(sigma->0) = -415.07364223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13880 total energy-change (2. order) :-0.2703391E+00 (-0.2554943E-02) number of electron 674.0000015 magnetization 5.4722685 augmentation part 199.9049868 magnetization 4.8787615 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.194358 electrons x Angstroem Tr[quadrupol] -14406.063270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001105 eV added-field ion interaction 17.435758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35914E+00 rms(broyden)= 0.35914E+00 rms(prec ) = 0.38789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 14.8369 3.3783 3.3783 1.8361 1.7867 1.7867 0.9955 0.9955 0.9239 0.9239 0.6460 0.6460 0.6068 0.6068 0.4993 0.4993 0.3862 0.3862 0.3368 0.3368 0.1260 0.3016 0.2421 0.2421 0.2457 0.2457 0.1982 0.1874 0.1823 0.1725 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.08683514 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399836.33713869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88459185 PAW double counting = 62004.60256636 -60381.92915202 entropy T*S EENTRO = 0.00596269 eigenvalues EBANDS = -2446.47558554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34197248 eV energy without entropy = -415.34793517 energy(sigma->0) = -415.34396004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15373 total energy-change (2. order) :-0.5124926E+00 (-0.7675348E-02) number of electron 674.0000015 magnetization 4.2001123 augmentation part 199.9617490 magnetization 3.3783977 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.141371 electrons x Angstroem Tr[quadrupol] -14406.277759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction 13.104160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31993E+00 rms(broyden)= 0.31992E+00 rms(prec ) = 0.35106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 16.4426 3.3874 3.3874 1.9417 1.9417 1.6279 1.0309 1.0309 0.9932 0.9932 0.6469 0.6469 0.6037 0.6037 0.4734 0.4734 0.4377 0.3858 0.3858 0.3329 0.3329 0.1260 0.2731 0.2417 0.2417 0.2483 0.2365 0.1982 0.1874 0.1824 0.1724 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.75575731 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399829.69895412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21734934 PAW double counting = 62073.48429445 -60451.69764826 entropy T*S EENTRO = 0.00665725 eigenvalues EBANDS = -2447.74186882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85446512 eV energy without entropy = -415.86112237 energy(sigma->0) = -415.85668421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14522 total energy-change (2. order) :-0.3274177E+00 (-0.3719459E-02) number of electron 674.0000015 magnetization 2.4467882 augmentation part 200.0109105 magnetization 1.8331919 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.095270 electrons x Angstroem Tr[quadrupol] -14406.778454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction 8.830881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30338E+00 rms(broyden)= 0.30337E+00 rms(prec ) = 0.34839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 18.5085 3.2873 3.2873 2.0647 2.0647 1.4929 1.2242 1.2242 0.9623 0.9623 0.6491 0.6491 0.6533 0.6533 0.5982 0.4717 0.4717 0.3855 0.3855 0.3377 0.3377 0.1260 0.3032 0.2420 0.2420 0.2513 0.2449 0.1982 0.1823 0.1869 0.1869 0.1721 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.48279783 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399824.42523621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75433379 PAW double counting = 62086.74022467 -60465.36352402 entropy T*S EENTRO = 0.00386540 eigenvalues EBANDS = -2448.19429202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18188284 eV energy without entropy = -416.18574824 energy(sigma->0) = -416.18317130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13817 total energy-change (2. order) :-0.1295625E+00 (-0.2590557E-02) number of electron 674.0000015 magnetization 1.5003177 augmentation part 200.0637745 magnetization 1.2469467 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.067715 electrons x Angstroem Tr[quadrupol] -14407.154407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 6.074685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30383E+00 rms(broyden)= 0.30383E+00 rms(prec ) = 0.37162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 19.9732 3.1877 3.1877 2.1959 2.1959 1.3713 1.3713 1.4134 0.9752 0.9752 0.6498 0.6498 0.7023 0.7023 0.6227 0.4677 0.4677 0.3864 0.3864 0.4002 0.1260 0.3210 0.3210 0.2912 0.2422 0.2422 0.2469 0.2416 0.1982 0.1874 0.1823 0.1726 0.1720 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72673322 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399813.01069316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48060284 PAW double counting = 62083.13659406 -60462.02318774 entropy T*S EENTRO = 0.00379413 eigenvalues EBANDS = -2456.44523642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31144533 eV energy without entropy = -416.31523946 energy(sigma->0) = -416.31271004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12710 total energy-change (2. order) : 0.4256134E-01 (-0.1517738E-02) number of electron 674.0000015 magnetization 1.7773377 augmentation part 200.1051897 magnetization 1.7261282 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.021582 electrons x Angstroem Tr[quadrupol] -14406.829718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.227789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26599E+00 rms(broyden)= 0.26599E+00 rms(prec ) = 0.32581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 20.2638 3.1880 3.1880 2.2635 2.2635 1.4458 1.4458 1.4019 0.9630 0.9630 0.7469 0.7469 0.6490 0.6490 0.5520 0.5520 0.4929 0.4929 0.3867 0.3867 0.1260 0.3339 0.3339 0.3323 0.2419 0.2419 0.2608 0.2549 0.2385 0.1982 0.1874 0.1823 0.1724 0.1701 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87995795 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399793.36897270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35132601 PAW double counting = 62084.26360104 -60463.36551417 entropy T*S EENTRO = 0.00349815 eigenvalues EBANDS = -2470.85272799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26888399 eV energy without entropy = -416.27238215 energy(sigma->0) = -416.27005005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11973 total energy-change (2. order) :-0.1219714E+00 (-0.9065982E-03) number of electron 674.0000015 magnetization 2.1572472 augmentation part 200.1320921 magnetization 2.0478048 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.094399 electrons x Angstroem Tr[quadrupol] -14406.259504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 6.496907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26159E+00 rms(broyden)= 0.26159E+00 rms(prec ) = 0.33494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 20.4016 3.1612 3.1612 2.3604 2.3604 1.5573 1.5573 1.3720 0.9500 0.9500 0.8872 0.8872 0.6468 0.6468 0.5905 0.5905 0.4899 0.4899 0.3859 0.3859 0.4336 0.3370 0.3370 0.1260 0.2932 0.2422 0.2422 0.2577 0.2511 0.2362 0.1982 0.1874 0.1823 0.1724 0.1702 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14882802 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399772.21834134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12784550 PAW double counting = 62093.73489682 -60472.98318237 entropy T*S EENTRO = 0.00295414 eigenvalues EBANDS = -2497.02380389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39085540 eV energy without entropy = -416.39380954 energy(sigma->0) = -416.39184011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12539 total energy-change (2. order) :-0.1831127E-01 (-0.1372590E-02) number of electron 674.0000015 magnetization 2.3713427 augmentation part 200.1583627 magnetization 2.1526102 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.160675 electrons x Angstroem Tr[quadrupol] -14404.744885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000755 eV added-field ion interaction 7.702535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19923E+00 rms(broyden)= 0.19923E+00 rms(prec ) = 0.24854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 20.4958 3.1293 3.1293 2.2378 2.2378 1.7201 1.7201 1.5714 0.9768 0.9768 0.9867 0.9867 0.6475 0.6475 0.6088 0.6088 0.4757 0.4757 0.4955 0.3860 0.3860 0.1260 0.3583 0.3249 0.3249 0.2911 0.2420 0.2420 0.2506 0.2506 0.2360 0.1982 0.1874 0.1823 0.1724 0.1700 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35396169 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399738.31691529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93042030 PAW double counting = 62101.60026894 -60480.98542042 entropy T*S EENTRO = 0.00271739 eigenvalues EBANDS = -2531.81414701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40916667 eV energy without entropy = -416.41188405 energy(sigma->0) = -416.41007246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12114 total energy-change (2. order) :-0.1890670E+00 (-0.1049190E-02) number of electron 674.0000015 magnetization 2.2823941 augmentation part 200.1781207 magnetization 1.9907400 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.246446 electrons x Angstroem Tr[quadrupol] -14403.286254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001777 eV added-field ion interaction 8.873048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16472E+00 rms(broyden)= 0.16472E+00 rms(prec ) = 0.20287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 20.6848 3.0889 3.0889 2.4787 2.2327 2.2327 1.4636 1.4636 1.0149 1.0149 0.9910 0.9910 0.6480 0.6480 0.5952 0.5952 0.4750 0.4750 0.4943 0.4943 0.3865 0.3865 0.1260 0.3333 0.3333 0.3184 0.2789 0.2420 0.2420 0.2501 0.2501 0.2351 0.1982 0.1874 0.1823 0.1724 0.1700 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.52345331 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399705.90166178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59211715 PAW double counting = 62099.18526028 -60478.60297487 entropy T*S EENTRO = 0.00272922 eigenvalues EBANDS = -2565.21710467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59823363 eV energy without entropy = -416.60096284 energy(sigma->0) = -416.59914337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.1151497E+00 (-0.2953590E-03) number of electron 674.0000015 magnetization 2.0367455 augmentation part 200.1881015 magnetization 1.7403695 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.274197 electrons x Angstroem Tr[quadrupol] -14402.909053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002200 eV added-field ion interaction 13.962728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13824E+00 rms(broyden)= 0.13824E+00 rms(prec ) = 0.16495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 20.9756 3.0292 3.0292 2.5650 2.4423 2.4423 1.4418 1.4418 1.0988 1.0988 0.9461 0.9461 0.6493 0.6493 0.6637 0.6637 0.5852 0.5852 0.4920 0.4920 0.3862 0.3862 0.3508 0.3319 0.3319 0.1260 0.2904 0.2421 0.2421 0.2534 0.2534 0.2357 0.1982 0.1874 0.1823 0.1909 0.1724 0.1700 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.61271083 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399691.05990978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40088928 PAW double counting = 62095.50798099 -60474.93473663 entropy T*S EENTRO = 0.00269642 eigenvalues EBANDS = -2585.06296211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71338328 eV energy without entropy = -416.71607970 energy(sigma->0) = -416.71428209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10741 total energy-change (2. order) :-0.1354315E+00 (-0.2524589E-03) number of electron 674.0000015 magnetization 1.5683336 augmentation part 200.1966022 magnetization 1.3005464 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.298356 electrons x Angstroem Tr[quadrupol] -14402.560779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002604 eV added-field ion interaction 17.863513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11210E+00 rms(broyden)= 0.11210E+00 rms(prec ) = 0.12973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 21.2523 2.9771 2.9771 2.8035 2.8035 2.4274 1.4975 1.4975 1.1453 1.1453 0.9328 0.9328 0.7623 0.7623 0.6483 0.6483 0.6275 0.6275 0.4859 0.4859 0.3861 0.3861 0.3989 0.3331 0.3331 0.1260 0.3083 0.2752 0.2421 0.2421 0.2471 0.2471 0.2322 0.1982 0.1874 0.1823 0.1724 0.1701 0.1661 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51309070 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399678.93935192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20151882 PAW double counting = 62092.28413854 -60471.72625273 entropy T*S EENTRO = 0.00273546 eigenvalues EBANDS = -2601.00464135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84881476 eV energy without entropy = -416.85155021 energy(sigma->0) = -416.84972658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.1558695E+00 (-0.5069289E-03) number of electron 674.0000015 magnetization 1.3809329 augmentation part 200.2050343 magnetization 1.1723200 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.337461 electrons x Angstroem Tr[quadrupol] -14401.690040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003332 eV added-field ion interaction 20.204835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76779E-01 rms(broyden)= 0.76778E-01 rms(prec ) = 0.82761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 21.4286 3.2406 3.2406 2.9622 2.9622 2.2247 2.2247 1.3683 1.2269 1.2269 0.9173 0.9173 0.8658 0.8658 0.6482 0.6482 0.6554 0.6554 0.5657 0.4833 0.4833 0.3862 0.3862 0.3693 0.3321 0.3321 0.1260 0.3061 0.2716 0.2420 0.2420 0.2488 0.2488 0.2345 0.1982 0.1874 0.1823 0.1724 0.1701 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.85368560 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399660.10171687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94707229 PAW double counting = 62088.86182280 -60468.33230483 entropy T*S EENTRO = 0.00249473 eigenvalues EBANDS = -2622.05568572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00468427 eV energy without entropy = -417.00717900 energy(sigma->0) = -417.00551585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.9012832E-01 (-0.5204256E-03) number of electron 674.0000015 magnetization 1.0588122 augmentation part 200.2069109 magnetization 0.8672466 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.373682 electrons x Angstroem Tr[quadrupol] -14400.620273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004085 eV added-field ion interaction 20.143620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59413E-01 rms(broyden)= 0.59411E-01 rms(prec ) = 0.63137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 21.8381 3.5323 3.5323 2.9889 2.9889 2.5543 2.5543 1.2590 1.2590 1.3091 0.9176 0.9176 0.9167 0.9167 0.6482 0.6482 0.6511 0.6511 0.6564 0.4832 0.4832 0.3862 0.3862 0.4460 0.1260 0.3560 0.3329 0.3329 0.3047 0.2710 0.2420 0.2420 0.2477 0.2477 0.2339 0.1982 0.1874 0.1823 0.1724 0.1700 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.79171685 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399641.28188405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75348703 PAW double counting = 62094.35669251 -60473.90707705 entropy T*S EENTRO = 0.00225795 eigenvalues EBANDS = -2640.62995357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09481259 eV energy without entropy = -417.09707054 energy(sigma->0) = -417.09556524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) :-0.4118389E-01 (-0.6234664E-03) number of electron 674.0000015 magnetization 0.7505552 augmentation part 200.2074323 magnetization 0.6125734 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.393192 electrons x Angstroem Tr[quadrupol] -14399.462691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004523 eV added-field ion interaction 12.983338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44406E-01 rms(broyden)= 0.44403E-01 rms(prec ) = 0.48431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 22.2211 4.7155 2.9995 2.9995 2.8718 2.8718 2.3141 1.2609 1.2609 1.1356 1.0573 1.0573 0.9156 0.9156 0.8346 0.6482 0.6482 0.6555 0.6555 0.5894 0.4840 0.4840 0.3862 0.3862 0.3770 0.1260 0.3320 0.3320 0.3278 0.2949 0.2690 0.2420 0.2420 0.2480 0.2480 0.2340 0.1982 0.1874 0.1823 0.1724 0.1700 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.63099739 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399626.14801543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61523574 PAW double counting = 62096.48569090 -60476.09410906 entropy T*S EENTRO = 0.00207535 eigenvalues EBANDS = -2648.44781910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13599648 eV energy without entropy = -417.13807183 energy(sigma->0) = -417.13668826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.7240085E-01 (-0.4607092E-03) number of electron 674.0000015 magnetization 0.5498561 augmentation part 200.2110316 magnetization 0.4637644 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.388880 electrons x Angstroem Tr[quadrupol] -14398.996774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004424 eV added-field ion interaction 9.360122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38485E-01 rms(broyden)= 0.38484E-01 rms(prec ) = 0.42561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 22.2851 5.6283 2.9974 2.9974 2.9043 2.9043 1.8961 1.5506 1.5506 1.2436 1.2436 0.9202 0.9202 0.8928 0.8928 0.6482 0.6482 0.6534 0.6534 0.6094 0.4839 0.4839 0.4748 0.3862 0.3862 0.1260 0.3675 0.3328 0.3328 0.3069 0.2811 0.2420 0.2420 0.2643 0.2482 0.2482 0.2341 0.1982 0.1874 0.1823 0.1724 0.1700 0.1655 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00788038 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399619.13173050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49460284 PAW double counting = 62091.72986124 -60471.33445127 entropy T*S EENTRO = 0.00191472 eigenvalues EBANDS = -2651.79642248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20839734 eV energy without entropy = -417.21031206 energy(sigma->0) = -417.20903558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11869 total energy-change (2. order) :-0.6700405E-01 (-0.4711983E-03) number of electron 674.0000015 magnetization 0.2983906 augmentation part 200.2079468 magnetization 0.2425153 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.370524 electrons x Angstroem Tr[quadrupol] -14398.834512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004016 eV added-field ion interaction 7.812807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36350E-01 rms(broyden)= 0.36349E-01 rms(prec ) = 0.42448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 22.1735 5.4123 2.7620 2.7620 2.4437 2.1622 2.1622 1.4690 1.1321 1.1321 0.8886 0.8886 0.6987 0.6987 0.5922 0.5922 0.5883 0.5883 0.5928 0.4103 0.4103 0.1100 0.3835 0.3404 0.3107 0.3107 0.3031 0.1652 0.1668 0.1679 0.1720 0.1828 0.1913 0.2056 0.2766 0.2419 0.2419 0.2527 0.2382 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.46097258 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399617.80884459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41601247 PAW double counting = 62088.17210871 -60467.74089240 entropy T*S EENTRO = 0.00184251 eigenvalues EBANDS = -2651.59654838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27540139 eV energy without entropy = -417.27724389 energy(sigma->0) = -417.27601555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12343 total energy-change (2. order) :-0.2953698E-01 (-0.5328675E-03) number of electron 674.0000015 magnetization 0.2793525 augmentation part 200.1855126 magnetization 0.2757137 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.317008 electrons x Angstroem Tr[quadrupol] -14399.253679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002940 eV added-field ion interaction 5.738537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21875E-01 rms(broyden)= 0.21872E-01 rms(prec ) = 0.25732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 22.0783 6.1979 2.7812 2.7812 2.6302 2.2024 2.2024 1.3458 1.1335 1.1335 0.8885 0.8885 0.7117 0.7117 0.6750 0.6750 0.6001 0.6001 0.5486 0.4502 0.4502 0.4445 0.1084 0.3707 0.3365 0.3068 0.3068 0.2970 0.1652 0.1665 0.1681 0.1721 0.1905 0.1829 0.2050 0.2764 0.2420 0.2420 0.2501 0.2387 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.38777935 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399632.37878604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45054641 PAW double counting = 62079.57925913 -60459.00127340 entropy T*S EENTRO = 0.00205827 eigenvalues EBANDS = -2635.16446981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30493837 eV energy without entropy = -417.30699664 energy(sigma->0) = -417.30562446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.3626036E-01 (-0.1703760E-03) number of electron 674.0000015 magnetization 0.0387797 augmentation part 200.1773780 magnetization 0.0331814 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.291560 electrons x Angstroem Tr[quadrupol] -14400.024534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction 20.066350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25031E-01 rms(broyden)= 0.25030E-01 rms(prec ) = 0.33456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 22.2178 7.5575 2.7881 2.7881 2.7587 2.2891 2.2891 1.2256 1.2256 1.1630 1.1630 0.9003 0.9003 0.7317 0.7317 0.5939 0.5939 0.6163 0.6163 0.5009 0.4352 0.4352 0.1085 0.3947 0.3650 0.3093 0.3093 0.3203 0.2992 0.1652 0.1666 0.1681 0.1719 0.1828 0.1907 0.2062 0.2764 0.2427 0.2427 0.2370 0.2489 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.71604566 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399634.72976640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41910463 PAW double counting = 62080.93227285 -60460.34539829 entropy T*S EENTRO = 0.00192579 eigenvalues EBANDS = -2647.15533071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34119873 eV energy without entropy = -417.34312452 energy(sigma->0) = -417.34184066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12738 total energy-change (2. order) :-0.4802328E-01 (-0.5562268E-03) number of electron 674.0000015 magnetization -0.0800167 augmentation part 200.1672904 magnetization -0.0538627 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.243303 electrons x Angstroem Tr[quadrupol] -14400.371714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001732 eV added-field ion interaction 21.826557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21569E-01 rms(broyden)= 0.21567E-01 rms(prec ) = 0.30524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 22.4893 8.6015 2.7712 2.7712 2.9644 2.4051 2.4051 1.4350 1.4350 1.1489 1.1489 0.8947 0.8947 0.7465 0.7465 0.6431 0.6431 0.5780 0.5780 0.5461 0.5461 0.4230 0.4230 0.1053 0.3908 0.3454 0.3081 0.3081 0.3100 0.2944 0.1652 0.1665 0.1681 0.1720 0.1900 0.1829 0.2071 0.2758 0.2432 0.2432 0.2362 0.2490 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.47700779 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399640.86728254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37459805 PAW double counting = 62078.75764552 -60458.15504687 entropy T*S EENTRO = 0.00196789 eigenvalues EBANDS = -2642.79805956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38922200 eV energy without entropy = -417.39118989 energy(sigma->0) = -417.38987797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.3619604E-01 (-0.1560874E-03) number of electron 674.0000015 magnetization -0.0587217 augmentation part 200.1683764 magnetization -0.0182378 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.216690 electrons x Angstroem Tr[quadrupol] -14400.488246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 20.732146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22852E-01 rms(broyden)= 0.22852E-01 rms(prec ) = 0.32436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 22.5188 9.3473 3.2213 2.7802 2.7802 2.4487 2.4487 1.5157 1.5157 1.1529 1.1529 0.8957 0.8957 0.7744 0.7744 0.6579 0.6579 0.5801 0.5801 0.5724 0.5724 0.4315 0.4315 0.4046 0.1064 0.3581 0.3374 0.3026 0.3026 0.3063 0.1652 0.1665 0.1680 0.1720 0.1900 0.1828 0.2089 0.2882 0.2756 0.2431 0.2431 0.2494 0.2362 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.38295439 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399644.12569529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33420789 PAW double counting = 62076.35310114 -60455.75675845 entropy T*S EENTRO = 0.00206768 eigenvalues EBANDS = -2638.43524313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42541804 eV energy without entropy = -417.42748572 energy(sigma->0) = -417.42610727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.3808678E-01 (-0.7710761E-04) number of electron 674.0000015 magnetization 0.0410666 augmentation part 200.1708009 magnetization 0.0710167 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.199245 electrons x Angstroem Tr[quadrupol] -14400.547701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction 19.063111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19866E-01 rms(broyden)= 0.19866E-01 rms(prec ) = 0.28774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 17.2167 8.5251 2.6167 2.6167 2.4640 2.2237 1.5053 1.5053 1.1997 1.1997 0.9237 0.9237 0.8541 0.8541 0.7868 0.6663 0.5562 0.5562 0.5242 0.5242 0.4744 0.3837 0.1045 0.3503 0.3192 0.3069 0.2971 0.1689 0.1689 0.1657 0.1666 0.1816 0.1747 0.2204 0.2720 0.2562 0.2434 0.2434 0.2453 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.71413170 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399646.93664860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29424852 PAW double counting = 62076.00774297 -60455.42811292 entropy T*S EENTRO = 0.00204088 eigenvalues EBANDS = -2633.93685511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46350482 eV energy without entropy = -417.46554570 energy(sigma->0) = -417.46418512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.1346396E-01 (-0.4691680E-04) number of electron 674.0000015 magnetization 0.0360514 augmentation part 200.1742472 magnetization 0.0394208 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.192344 electrons x Angstroem Tr[quadrupol] -14400.732509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001082 eV added-field ion interaction 18.976723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97784E-02 rms(broyden)= 0.97774E-02 rms(prec ) = 0.11533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 17.2715 10.0501 2.6537 2.6537 2.4658 2.1767 1.6039 1.4501 1.1869 1.1869 0.9031 0.9031 0.9805 0.8488 0.8488 0.6541 0.6092 0.6092 0.4868 0.4868 0.4903 0.0787 0.4001 0.3819 0.3340 0.3172 0.3172 0.2997 0.1820 0.1656 0.1656 0.1710 0.1710 0.1753 0.2755 0.2204 0.2417 0.2417 0.2492 0.2449 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.62782266 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399650.08717890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28367010 PAW double counting = 62077.77129025 -60457.22035211 entropy T*S EENTRO = 0.00204866 eigenvalues EBANDS = -2630.67421716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47696878 eV energy without entropy = -417.47901744 energy(sigma->0) = -417.47765167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10811 total energy-change (2. order) :-0.2624117E-01 (-0.3144493E-04) number of electron 674.0000015 magnetization -0.0037710 augmentation part 200.1714795 magnetization -0.0041290 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.183715 electrons x Angstroem Tr[quadrupol] -14400.749241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction 18.125416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76412E-02 rms(broyden)= 0.76409E-02 rms(prec ) = 0.99831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 17.2761 10.8643 2.7497 2.7497 2.4715 2.0512 2.0512 1.3429 1.1392 1.1392 1.1138 0.8860 0.8860 0.8862 0.8862 0.6861 0.6861 0.5781 0.5781 0.4966 0.4966 0.4453 0.0763 0.3876 0.3495 0.3495 0.1820 0.1657 0.1657 0.1707 0.1707 0.1753 0.3189 0.3042 0.2928 0.2184 0.2744 0.2412 0.2412 0.2462 0.2462 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.77661095 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399651.59835424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26062651 PAW double counting = 62077.94979937 -60457.39485666 entropy T*S EENTRO = 0.00200541 eigenvalues EBANDS = -2628.31898902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50320995 eV energy without entropy = -417.50521537 energy(sigma->0) = -417.50387842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10082 total energy-change (2. order) :-0.1727315E-01 (-0.1800517E-04) number of electron 674.0000015 magnetization -0.0381476 augmentation part 200.1714729 magnetization -0.0320634 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.177835 electrons x Angstroem Tr[quadrupol] -14400.765176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000925 eV added-field ion interaction 17.014680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51550E-02 rms(broyden)= 0.51547E-02 rms(prec ) = 0.56379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 17.2434 11.2490 2.7289 2.7289 2.4722 2.1170 2.1170 1.4044 1.3230 1.1926 1.1926 0.9118 0.9118 0.8958 0.8958 0.7109 0.7109 0.6951 0.6068 0.5181 0.5181 0.4827 0.0925 0.4232 0.3901 0.3498 0.1693 0.1693 0.1657 0.1657 0.1739 0.1812 0.3224 0.3137 0.3044 0.2865 0.2183 0.2737 0.2397 0.2397 0.2459 0.2459 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.66593711 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399652.92347427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24417398 PAW double counting = 62077.40371854 -60456.84753003 entropy T*S EENTRO = 0.00208094 eigenvalues EBANDS = -2625.88533710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52048310 eV energy without entropy = -417.52256404 energy(sigma->0) = -417.52117675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9445 total energy-change (2. order) :-0.8082269E-02 (-0.1138158E-04) number of electron 674.0000015 magnetization -0.0209272 augmentation part 200.1724393 magnetization -0.0091954 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.171850 electrons x Angstroem Tr[quadrupol] -14400.826138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000864 eV added-field ion interaction 16.442088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48756E-02 rms(broyden)= 0.48754E-02 rms(prec ) = 0.50742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 17.0542 11.7537 2.6831 2.6831 2.7189 2.4738 1.8913 1.8913 1.2308 1.2308 1.2146 0.8963 0.8963 1.0095 0.8629 0.8629 0.7094 0.7094 0.5352 0.5352 0.5411 0.4779 0.4779 0.1030 0.3910 0.3692 0.3347 0.3213 0.3213 0.1811 0.1741 0.1678 0.1678 0.1655 0.1662 0.2137 0.3014 0.2818 0.2735 0.2384 0.2384 0.2462 0.2462 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.09340659 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399654.36390701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23782286 PAW double counting = 62077.18253437 -60456.62954592 entropy T*S EENTRO = 0.00209821 eigenvalues EBANDS = -2623.87092220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52856537 eV energy without entropy = -417.53066358 energy(sigma->0) = -417.52926478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8957 total energy-change (2. order) :-0.3275904E-02 (-0.9293034E-05) number of electron 674.0000015 magnetization 0.0121536 augmentation part 200.1728812 magnetization 0.0196495 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.167006 electrons x Angstroem Tr[quadrupol] -14400.894085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000816 eV added-field ion interaction 16.476846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28355E-02 rms(broyden)= 0.28353E-02 rms(prec ) = 0.29914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 11.2862 4.4167 2.7194 2.7194 2.7550 2.2969 1.8811 1.3492 1.1710 1.1710 0.8378 0.8378 0.8826 0.8826 0.7129 0.6519 0.6519 0.4964 0.4964 0.5579 0.5287 0.0928 0.3907 0.3660 0.3533 0.1812 0.1721 0.1666 0.1666 0.1652 0.3139 0.2981 0.3112 0.2780 0.2695 0.2466 0.2437 0.2380 0.2380 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12821251 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399655.53060829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23691993 PAW double counting = 62077.61133088 -60457.06217739 entropy T*S EENTRO = 0.00208858 eigenvalues EBANDS = -2622.73755522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53184127 eV energy without entropy = -417.53392985 energy(sigma->0) = -417.53253747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8314 total energy-change (2. order) : 0.2074159E-02 (-0.7088581E-05) number of electron 674.0000015 magnetization -0.0035459 augmentation part 200.1728723 magnetization -0.0011489 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.167094 electrons x Angstroem Tr[quadrupol] -14400.994053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000817 eV added-field ion interaction 17.482660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23700E-02 rms(broyden)= 0.23696E-02 rms(prec ) = 0.28619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 11.4224 5.9868 2.6687 2.6687 2.7455 2.2847 2.0799 1.3692 1.2255 1.2255 0.8382 0.8382 0.8658 0.8658 0.8903 0.6584 0.6232 0.6232 0.5583 0.5050 0.5050 0.0938 0.3938 0.3853 0.3546 0.1811 0.1665 0.1665 0.1652 0.1722 0.3241 0.3170 0.3070 0.2956 0.2781 0.2697 0.2461 0.2441 0.2372 0.2372 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.13402573 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399656.40560624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24613879 PAW double counting = 62078.23139516 -60457.68373848 entropy T*S EENTRO = 0.00208923 eigenvalues EBANDS = -2622.87401904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52976712 eV energy without entropy = -417.53185635 energy(sigma->0) = -417.53046353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7577 total energy-change (2. order) :-0.3035690E-02 (-0.3237569E-05) number of electron 674.0000015 magnetization 0.0063086 augmentation part 200.1732685 magnetization 0.0106259 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.165127 electrons x Angstroem Tr[quadrupol] -14400.975276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000798 eV added-field ion interaction 17.276830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14258E-02 rms(broyden)= 0.14256E-02 rms(prec ) = 0.16380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 11.5754 6.3351 2.6259 2.6259 2.8380 2.2107 2.2107 1.3851 1.3851 1.3209 0.8374 0.8374 0.9512 0.8934 0.8934 0.6642 0.6277 0.6277 0.5903 0.5553 0.5015 0.5015 0.0912 0.3913 0.3685 0.3542 0.1652 0.1666 0.1666 0.1722 0.1812 0.3136 0.3136 0.3002 0.2798 0.2798 0.2693 0.2468 0.2380 0.2380 0.2432 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.92821471 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399656.27480101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24078050 PAW double counting = 62077.94785631 -60457.39916400 entropy T*S EENTRO = 0.00208229 eigenvalues EBANDS = -2622.79771934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53280281 eV energy without entropy = -417.53488510 energy(sigma->0) = -417.53349690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6846 total energy-change (2. order) :-0.7165507E-03 (-0.1270726E-05) number of electron 674.0000015 magnetization 0.0090754 augmentation part 200.1734768 magnetization 0.0108659 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.165030 electrons x Angstroem Tr[quadrupol] -14400.966490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction 17.266743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83623E-03 rms(broyden)= 0.83586E-03 rms(prec ) = 0.96773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 11.6437 6.5145 2.6278 2.6278 2.8469 2.2090 2.2090 1.6250 1.3561 1.1478 1.1478 0.8309 0.8309 0.8822 0.8822 0.7707 0.6459 0.6459 0.6295 0.5619 0.5007 0.5007 0.0894 0.4162 0.3876 0.3664 0.3398 0.1811 0.1665 0.1665 0.1652 0.1722 0.3206 0.3113 0.2982 0.2771 0.2719 0.2644 0.2382 0.2382 0.2357 0.2468 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.91812816 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399656.21094173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24015381 PAW double counting = 62077.84200797 -60457.29110938 entropy T*S EENTRO = 0.00208894 eigenvalues EBANDS = -2622.85379485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53351936 eV energy without entropy = -417.53560829 energy(sigma->0) = -417.53421567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5835 total energy-change (2. order) :-0.5446365E-03 (-0.5372084E-06) number of electron 674.0000015 magnetization 0.0073995 augmentation part 200.1734006 magnetization 0.0077441 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.165213 electrons x Angstroem Tr[quadrupol] -14400.955868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 17.285836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62450E-03 rms(broyden)= 0.62403E-03 rms(prec ) = 0.71420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 11.6269 7.2347 2.6210 2.6210 2.8593 2.2092 2.2092 1.8702 1.3281 1.3281 1.3262 0.8103 0.8103 0.8538 0.8538 0.9207 0.6827 0.6250 0.6250 0.6105 0.5154 0.5154 0.5654 0.0860 0.3916 0.3764 0.3463 0.3463 0.1811 0.1665 0.1665 0.1652 0.1722 0.3123 0.3088 0.2977 0.2794 0.2719 0.2338 0.2338 0.2526 0.2469 0.2362 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.93721958 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399656.10223948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23989933 PAW double counting = 62077.83324754 -60457.28011656 entropy T*S EENTRO = 0.00207734 eigenvalues EBANDS = -2622.98409946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53406399 eV energy without entropy = -417.53614133 energy(sigma->0) = -417.53475644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5649 total energy-change (2. order) :-0.6855496E-03 (-0.6628704E-06) number of electron 674.0000015 magnetization -0.0001182 augmentation part 200.1734412 magnetization -0.0003285 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.165128 electrons x Angstroem Tr[quadrupol] -14400.947629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000798 eV added-field ion interaction 17.276925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43922E-03 rms(broyden)= 0.43857E-03 rms(prec ) = 0.49489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 9.1076 6.3293 2.3293 2.3293 2.2363 1.5693 1.5693 1.9579 1.4005 1.4005 1.2553 1.1651 0.6869 0.6869 0.7440 0.7440 0.5988 0.5988 0.6051 0.6051 0.4614 0.4614 0.0984 0.3926 0.3814 0.1741 0.1673 0.1673 0.1651 0.3296 0.3296 0.3165 0.2890 0.2760 0.2323 0.2531 0.2531 0.2493 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.92830974 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399656.03810115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23942938 PAW double counting = 62077.87704813 -60457.32261910 entropy T*S EENTRO = 0.00208141 eigenvalues EBANDS = -2623.04084569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53474954 eV energy without entropy = -417.53683096 energy(sigma->0) = -417.53544335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4139219E-03 (-0.4443588E-06) number of electron 674.0000015 magnetization 0.0031576 augmentation part 200.1736767 magnetization 0.0040476 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.165281 electrons x Angstroem Tr[quadrupol] -14400.913460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 16.799815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43863E-03 rms(broyden)= 0.43799E-03 rms(prec ) = 0.49548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 8.8048 6.9477 2.7189 2.3287 2.3287 1.5510 1.5510 1.9714 1.8027 1.2798 1.2798 1.2014 0.6850 0.6850 0.7427 0.7427 0.6669 0.6669 0.5981 0.5981 0.4714 0.4714 0.0975 0.3895 0.3895 0.1741 0.1672 0.1672 0.1650 0.3606 0.3329 0.3212 0.3127 0.2884 0.2760 0.2317 0.2531 0.2531 0.2481 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.45119847 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399655.90165988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23862418 PAW double counting = 62077.85023083 -60457.29590910 entropy T*S EENTRO = 0.00208514 eigenvalues EBANDS = -2622.69968084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53516346 eV energy without entropy = -417.53724861 energy(sigma->0) = -417.53585851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5905 total energy-change (2. order) :-0.1840339E-03 (-0.4152321E-06) number of electron 674.0000015 magnetization 0.0007684 augmentation part 200.1737388 magnetization 0.0006350 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.168311 electrons x Angstroem Tr[quadrupol] -14400.504550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000829 eV added-field ion interaction 9.072917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22957E-02 rms(broyden)= 0.22954E-02 rms(prec ) = 0.33702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 8.8661 6.8629 2.7997 2.4193 2.4193 1.5708 1.5708 1.9925 1.8136 1.2877 1.2877 1.1938 0.6895 0.6895 0.8182 0.7397 0.7397 0.0398 0.6415 0.6112 0.6112 0.4466 0.4466 0.4250 0.1737 0.1687 0.1650 0.1659 0.3932 0.3714 0.3389 0.3389 0.3206 0.2996 0.2996 0.2837 0.2689 0.2304 0.2387 0.2422 0.2491 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.72427057 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399655.85492856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23856097 PAW double counting = 62077.99924814 -60457.44538592 entropy T*S EENTRO = 0.00209257 eigenvalues EBANDS = -2615.01915301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53534750 eV energy without entropy = -417.53744007 energy(sigma->0) = -417.53604502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3194 total energy-change (2. order) :-0.2997986E-04 (-0.5467956E-07) number of electron 674.0000015 magnetization 0.0006684 augmentation part 200.1737432 magnetization 0.0009975 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.168948 electrons x Angstroem Tr[quadrupol] -14400.299078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000835 eV added-field ion interaction 5.074642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20691E-02 rms(broyden)= 0.20690E-02 rms(prec ) = 0.30714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 8.9319 6.7789 2.8633 2.3431 2.3431 1.6416 1.6416 1.9638 1.6557 1.6557 1.2141 1.2141 0.9800 0.6715 0.6715 0.7477 0.7477 0.0450 0.6135 0.6135 0.6213 0.4718 0.4718 0.5217 0.1738 0.1684 0.1650 0.1661 0.3938 0.3923 0.3679 0.3330 0.3330 0.3197 0.2854 0.2854 0.2886 0.2734 0.2285 0.2356 0.2421 0.2467 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.72598900 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399655.80763834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23844886 PAW double counting = 62077.99298678 -60457.43916017 entropy T*S EENTRO = 0.00209075 eigenvalues EBANDS = -2611.06804209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53537748 eV energy without entropy = -417.53746823 energy(sigma->0) = -417.53607440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) :-0.1962471E-05 (-0.1446090E-07) number of electron 674.0000015 magnetization 0.0006684 augmentation part 200.1737432 magnetization 0.0009975 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.168883 electrons x Angstroem Tr[quadrupol] -14400.196333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction 3.057149 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70849667 Ewald energy TEWEN = 349812.86931442 -Hartree energ DENC = -399655.77571152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23837415 PAW double counting = 62077.99427806 -60457.44049037 entropy T*S EENTRO = 0.00208958 eigenvalues EBANDS = -2609.08236375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53537944 eV energy without entropy = -417.53746902 energy(sigma->0) = -417.53607597 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9749 2 -73.9736 3 -73.9760 4 -73.9703 5 -73.9696 6 -73.9531 7 -73.9709 8 -73.9692 9 -73.9543 10 -73.9693 11 -73.9708 12 -73.9705 13 -73.9538 14 -73.9685 15 -73.9688 16 -73.9521 17 -74.4832 18 -74.4762 19 -74.4853 20 -74.4703 21 -74.4814 22 -74.4713 23 -74.4774 24 -74.4483 25 -74.4822 26 -74.4855 27 -74.4712 28 -74.4545 29 -74.4968 30 -74.4907 31 -74.4500 32 -74.4918 33 -74.4590 34 -74.4496 35 -74.4716 36 -74.4602 37 -74.4568 38 -74.4630 39 -74.4634 40 -74.4569 41 -74.4577 42 -74.4676 43 -74.4644 44 -74.4627 45 -74.4607 46 -74.4666 47 -74.4628 48 -74.4543 49 -74.0047 50 -73.9321 51 -74.2705 52 -73.9401 53 -73.9350 54 -73.9557 55 -73.9298 56 -73.9704 57 -73.9338 58 -73.9355 59 -73.9511 60 -73.9648 61 -73.9649 62 -73.9480 63 -73.9721 64 -73.9642 65 -41.3750 66 -41.1518 67 -39.9670 68 -40.7507 69 -78.0022 70 -77.2733 71 -75.8983 72 -76.0256 73 -94.2655 E-fermi : -0.2931 XC(G=0): -5.1544 alpha+bet : -5.3793 Fermi energy: -0.2930711080 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0731 1.00000 2 -22.4572 1.00000 3 -21.6029 1.00000 4 -20.4657 1.00000 5 -10.3049 1.00000 6 -10.0343 1.00000 7 -9.9144 1.00000 8 -9.6261 1.00000 9 -8.5589 1.00000 10 -8.0843 1.00000 11 -8.0783 1.00000 12 -8.0782 1.00000 13 -8.0753 1.00000 14 -8.0684 1.00000 15 -8.0681 1.00000 16 -7.6584 1.00000 17 -7.4278 1.00000 18 -7.3843 1.00000 19 -7.1675 1.00000 20 -7.1443 1.00000 21 -7.1401 1.00000 22 -7.0742 1.00000 23 -7.0019 1.00000 24 -6.9981 1.00000 25 -6.9974 1.00000 26 -6.9891 1.00000 27 -6.9865 1.00000 28 -6.9849 1.00000 29 -6.9836 1.00000 30 -6.9819 1.00000 31 -6.8102 1.00000 32 -6.5400 1.00000 33 -6.5360 1.00000 34 -6.5292 1.00000 35 -6.2500 1.00000 36 -6.2388 1.00000 37 -6.2379 1.00000 38 -6.2346 1.00000 39 -6.2330 1.00000 40 -6.2320 1.00000 41 -6.2308 1.00000 42 -6.2270 1.00000 43 -6.2268 1.00000 44 -6.2256 1.00000 45 -6.2248 1.00000 46 -6.2232 1.00000 47 -6.2208 1.00000 48 -6.2206 1.00000 49 -6.2172 1.00000 50 -6.1686 1.00000 51 -6.1370 1.00000 52 -6.1351 1.00000 53 -6.1295 1.00000 54 -6.1002 1.00000 55 -6.0846 1.00000 56 -6.0754 1.00000 57 -6.0702 1.00000 58 -6.0675 1.00000 59 -6.0658 1.00000 60 -6.0543 1.00000 61 -5.9267 1.00000 62 -5.8778 1.00000 63 -5.8741 1.00000 64 -5.8726 1.00000 65 -5.8676 1.00000 66 -5.8602 1.00000 67 -5.7915 1.00000 68 -5.7539 1.00000 69 -5.7499 1.00000 70 -5.7474 1.00000 71 -5.7449 1.00000 72 -5.7436 1.00000 73 -5.7026 1.00000 74 -5.4073 1.00000 75 -5.3992 1.00000 76 -5.3967 1.00000 77 -5.3954 1.00000 78 -5.3940 1.00000 79 -5.3917 1.00000 80 -5.3329 1.00000 81 -5.3102 1.00000 82 -5.3055 1.00000 83 -5.2516 1.00000 84 -5.2426 1.00000 85 -5.2396 1.00000 86 -5.2389 1.00000 87 -5.2379 1.00000 88 -5.2195 1.00000 89 -5.2044 1.00000 90 -5.2030 1.00000 91 -5.2000 1.00000 92 -5.1967 1.00000 93 -5.1917 1.00000 94 -5.1888 1.00000 95 -4.9292 1.00000 96 -4.8077 1.00000 97 -4.7952 1.00000 98 -4.7921 1.00000 99 -4.7873 1.00000 100 -4.7827 1.00000 101 -4.7603 1.00000 102 -4.7407 1.00000 103 -4.7395 1.00000 104 -4.7341 1.00000 105 -4.7324 1.00000 106 -4.7292 1.00000 107 -4.7280 1.00000 108 -4.7256 1.00000 109 -4.7219 1.00000 110 -4.7213 1.00000 111 -4.7179 1.00000 112 -4.7119 1.00000 113 -4.6725 1.00000 114 -4.5957 1.00000 115 -4.5908 1.00000 116 -4.5874 1.00000 117 -4.5840 1.00000 118 -4.5827 1.00000 119 -4.5189 1.00000 120 -4.3228 1.00000 121 -4.3117 1.00000 122 -4.3053 1.00000 123 -4.3021 1.00000 124 -4.2956 1.00000 125 -4.2936 1.00000 126 -4.2897 1.00000 127 -4.2872 1.00000 128 -4.2812 1.00000 129 -4.2262 1.00000 130 -4.2052 1.00000 131 -4.1994 1.00000 132 -4.1851 1.00000 133 -4.1539 1.00000 134 -4.1461 1.00000 135 -4.1373 1.00000 136 -4.1351 1.00000 137 -4.1313 1.00000 138 -4.1298 1.00000 139 -4.0995 1.00000 140 -3.9972 1.00000 141 -3.9895 1.00000 142 -3.9844 1.00000 143 -3.9818 1.00000 144 -3.9789 1.00000 145 -3.9728 1.00000 146 -3.9692 1.00000 147 -3.9668 1.00000 148 -3.9515 1.00000 149 -3.8613 1.00000 150 -3.8594 1.00000 151 -3.7636 1.00000 152 -3.7595 1.00000 153 -3.7555 1.00000 154 -3.7535 1.00000 155 -3.7491 1.00000 156 -3.7330 1.00000 157 -3.6767 1.00000 158 -3.6695 1.00000 159 -3.6659 1.00000 160 -3.5253 1.00000 161 -3.5094 1.00000 162 -3.5082 1.00000 163 -3.5060 1.00000 164 -3.5038 1.00000 165 -3.4953 1.00000 166 -3.4336 1.00000 167 -3.4212 1.00000 168 -3.4108 1.00000 169 -3.4088 1.00000 170 -3.3992 1.00000 171 -3.3943 1.00000 172 -3.3892 1.00000 173 -3.3876 1.00000 174 -3.3443 1.00000 175 -3.3409 1.00000 176 -3.3296 1.00000 177 -3.3210 1.00000 178 -3.3167 1.00000 179 -3.3142 1.00000 180 -3.3126 1.00000 181 -3.3108 1.00000 182 -3.3089 1.00000 183 -3.3077 1.00000 184 -3.3050 1.00000 185 -3.3038 1.00000 186 -3.3013 1.00000 187 -3.2982 1.00000 188 -3.2974 1.00000 189 -3.2916 1.00000 190 -3.2897 1.00000 191 -3.2876 1.00000 192 -3.2857 1.00000 193 -3.2762 1.00000 194 -3.2393 1.00000 195 -3.1751 1.00000 196 -3.1738 1.00000 197 -3.1658 1.00000 198 -3.1626 1.00000 199 -3.1603 1.00000 200 -3.1561 1.00000 201 -3.1144 1.00000 202 -3.1132 1.00000 203 -3.1033 1.00000 204 -3.0952 1.00000 205 -3.0907 1.00000 206 -3.0663 1.00000 207 -3.0553 1.00000 208 -3.0160 1.00000 209 -3.0132 1.00000 210 -3.0085 1.00000 211 -2.9886 1.00000 212 -2.9872 1.00000 213 -2.9837 1.00000 214 -2.9681 1.00000 215 -2.9468 1.00000 216 -2.8956 1.00000 217 -2.7383 1.00000 218 -2.6104 1.00000 219 -2.6055 1.00000 220 -2.6027 1.00000 221 -2.6022 1.00000 222 -2.5989 1.00000 223 -2.5930 1.00000 224 -2.5309 1.00000 225 -2.5293 1.00000 226 -2.5264 1.00000 227 -2.5246 1.00000 228 -2.5239 1.00000 229 -2.5205 1.00000 230 -2.4946 1.00000 231 -2.4909 1.00000 232 -2.4859 1.00000 233 -2.4225 1.00000 234 -2.4131 1.00000 235 -2.3881 1.00000 236 -2.3427 1.00000 237 -2.3379 1.00000 238 -2.3315 1.00000 239 -2.3301 1.00000 240 -2.3280 1.00000 241 -2.3167 1.00000 242 -2.2533 1.00000 243 -2.2366 1.00000 244 -2.2323 1.00000 245 -2.2286 1.00000 246 -2.2256 1.00000 247 -2.1335 1.00000 248 -1.9657 1.00000 249 -1.9586 1.00000 250 -1.9550 1.00000 251 -1.9360 1.00000 252 -1.9351 1.00000 253 -1.9332 1.00000 254 -1.8914 1.00000 255 -1.8779 1.00000 256 -1.8722 1.00000 257 -1.8623 1.00000 258 -1.8485 1.00000 259 -1.8450 1.00000 260 -1.8437 1.00000 261 -1.8422 1.00000 262 -1.8152 1.00000 263 -1.8125 1.00000 264 -1.8119 1.00000 265 -1.8087 1.00000 266 -1.8072 1.00000 267 -1.8060 1.00000 268 -1.7975 1.00000 269 -1.6617 1.00000 270 -1.6544 1.00000 271 -1.6531 1.00000 272 -1.6389 1.00000 273 -1.6235 1.00000 274 -1.6214 1.00000 275 -1.5831 1.00000 276 -1.5738 1.00000 277 -1.5674 1.00000 278 -1.5636 1.00000 279 -1.5500 1.00000 280 -1.5326 1.00000 281 -1.5192 1.00000 282 -1.5143 1.00000 283 -1.5094 1.00000 284 -1.5053 1.00000 285 -1.5031 1.00000 286 -1.4966 1.00000 287 -1.4916 1.00000 288 -1.3725 1.00000 289 -1.3718 1.00000 290 -1.3585 1.00000 291 -1.3559 1.00000 292 -1.3519 1.00000 293 -1.3502 1.00000 294 -1.3288 1.00000 295 -1.2572 1.00000 296 -1.2531 1.00000 297 -1.2411 1.00000 298 -1.0645 1.00000 299 -1.0592 1.00000 300 -1.0345 1.00000 301 -0.8642 1.00000 302 -0.8556 1.00000 303 -0.8343 1.00000 304 -0.8290 1.00000 305 -0.8263 1.00000 306 -0.8231 1.00000 307 -0.7785 1.00000 308 -0.7759 1.00000 309 -0.7481 1.00000 310 -0.6398 1.00000 311 -0.6336 1.00000 312 -0.6299 1.00000 313 -0.6241 1.00000 314 -0.6215 1.00000 315 -0.5562 1.00000 316 -0.5263 1.00000 317 -0.5168 1.00000 318 -0.4556 1.00002 319 -0.4321 1.00030 320 -0.4298 1.00038 321 -0.4223 1.00078 322 -0.3252 0.93822 323 -0.3154 0.83885 324 -0.2713 0.16796 325 -0.2683 0.13278 326 -0.2542 0.01598 327 -0.2525 0.00696 328 -0.2510 0.00010 329 -0.2491 -0.00778 330 -0.2485 -0.00984 331 -0.2454 -0.01966 332 -0.2426 -0.02609 333 -0.2422 -0.02692 334 -0.2403 -0.02998 335 -0.2213 -0.03039 336 -0.2033 -0.01458 337 -0.2005 -0.01252 338 -0.1979 -0.01081 339 -0.0514 -0.00000 340 -0.0467 -0.00000 341 -0.0347 -0.00000 342 -0.0275 -0.00000 343 -0.0246 -0.00000 344 -0.0206 -0.00000 345 -0.0175 -0.00000 346 -0.0169 -0.00000 347 -0.0002 -0.00000 348 0.0014 -0.00000 349 0.0055 -0.00000 350 0.0091 -0.00000 351 0.0113 -0.00000 352 0.0143 -0.00000 353 0.1463 -0.00000 354 0.2720 -0.00000 355 0.2754 -0.00000 356 0.2821 -0.00000 357 0.3011 -0.00000 358 0.3022 -0.00000 359 0.3099 -0.00000 360 0.4095 -0.00000 361 0.6456 -0.00000 362 0.6497 -0.00000 363 0.7018 -0.00000 364 1.7605 0.00000 365 1.7622 0.00000 366 1.7641 0.00000 367 1.7662 0.00000 368 1.7675 0.00000 369 1.7680 0.00000 370 1.9381 0.00000 371 2.0436 0.00000 372 2.0692 0.00000 373 2.0806 0.00000 374 2.0950 0.00000 375 2.0991 0.00000 376 2.1056 0.00000 377 2.1132 0.00000 378 2.1781 0.00000 379 2.2697 0.00000 380 2.2826 0.00000 381 2.2882 0.00000 382 2.2985 0.00000 383 2.3048 0.00000 384 2.3158 0.00000 385 2.3548 0.00000 386 2.4336 0.00000 387 2.4419 0.00000 388 2.4753 0.00000 389 2.7767 0.00000 390 2.7831 0.00000 391 2.7895 0.00000 392 3.3844 0.00000 393 3.4085 0.00000 394 3.4126 0.00000 395 3.4202 0.00000 396 3.4359 0.00000 397 3.5200 0.00000 398 4.1131 0.00000 399 4.2120 0.00000 400 4.2892 0.00000 401 4.3888 0.00000 402 4.4129 0.00000 403 4.4820 0.00000 404 4.6898 0.00000 405 5.1336 0.00000 406 5.1995 0.00000 407 5.2311 0.00000 408 5.2475 0.00000 409 5.2757 0.00000 410 5.2897 0.00000 411 5.3042 0.00000 412 5.3722 0.00000 413 5.4861 0.00000 414 5.5512 0.00000 415 5.6524 0.00000 416 5.7020 0.00000 417 5.7710 0.00000 418 5.8005 0.00000 419 5.8197 0.00000 420 5.9156 0.00000 421 5.9577 0.00000 422 6.0045 0.00000 423 6.1004 0.00000 424 6.2239 0.00000 425 6.2771 0.00000 426 6.3126 0.00000 427 6.3407 0.00000 428 6.3764 0.00000 429 6.4013 0.00000 430 6.5396 0.00000 431 6.6753 0.00000 432 6.7742 0.00000 433 6.7855 0.00000 434 6.8248 0.00000 435 6.8439 0.00000 436 6.9457 0.00000 437 7.0054 0.00000 438 7.0735 0.00000 439 7.0833 0.00000 440 7.0881 0.00000 441 7.1205 0.00000 442 7.1643 0.00000 443 7.1858 0.00000 444 7.2652 0.00000 445 7.2890 0.00000 446 7.3487 0.00000 447 7.3940 0.00000 448 7.4279 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4570 1.00000 3 -21.6027 1.00000 4 -20.4656 1.00000 5 -10.3046 1.00000 6 -10.0342 1.00000 7 -9.6720 1.00000 8 -9.6249 1.00000 9 -8.9913 1.00000 10 -8.3839 1.00000 11 -8.3801 1.00000 12 -8.3192 1.00000 13 -7.7161 1.00000 14 -7.6208 1.00000 15 -7.4916 1.00000 16 -7.4887 1.00000 17 -7.3610 1.00000 18 -7.1901 1.00000 19 -7.1775 1.00000 20 -7.1579 1.00000 21 -7.1499 1.00000 22 -7.1472 1.00000 23 -6.9921 1.00000 24 -6.9733 1.00000 25 -6.9202 1.00000 26 -6.8849 1.00000 27 -6.8149 1.00000 28 -6.8109 1.00000 29 -6.7709 1.00000 30 -6.7498 1.00000 31 -6.7422 1.00000 32 -6.6478 1.00000 33 -6.6366 1.00000 34 -6.6049 1.00000 35 -6.5333 1.00000 36 -6.5285 1.00000 37 -6.5162 1.00000 38 -6.4253 1.00000 39 -6.4130 1.00000 40 -6.4093 1.00000 41 -6.3895 1.00000 42 -6.3845 1.00000 43 -6.2860 1.00000 44 -6.2787 1.00000 45 -6.2627 1.00000 46 -6.2273 1.00000 47 -6.1751 1.00000 48 -6.1704 1.00000 49 -6.1552 1.00000 50 -6.1085 1.00000 51 -6.1045 1.00000 52 -6.0921 1.00000 53 -6.0756 1.00000 54 -6.0687 1.00000 55 -6.0551 1.00000 56 -6.0531 1.00000 57 -6.0350 1.00000 58 -6.0247 1.00000 59 -6.0116 1.00000 60 -6.0093 1.00000 61 -6.0034 1.00000 62 -5.9984 1.00000 63 -5.9969 1.00000 64 -5.9944 1.00000 65 -5.9238 1.00000 66 -5.9179 1.00000 67 -5.8635 1.00000 68 -5.8399 1.00000 69 -5.8174 1.00000 70 -5.7774 1.00000 71 -5.7445 1.00000 72 -5.7171 1.00000 73 -5.6684 1.00000 74 -5.6600 1.00000 75 -5.6591 1.00000 76 -5.6170 1.00000 77 -5.5842 1.00000 78 -5.5779 1.00000 79 -5.4641 1.00000 80 -5.4609 1.00000 81 -5.3550 1.00000 82 -5.3475 1.00000 83 -5.2951 1.00000 84 -5.2873 1.00000 85 -5.2610 1.00000 86 -5.2394 1.00000 87 -5.2262 1.00000 88 -5.1395 1.00000 89 -5.1339 1.00000 90 -5.1198 1.00000 91 -5.1145 1.00000 92 -5.0824 1.00000 93 -5.0611 1.00000 94 -5.0545 1.00000 95 -5.0446 1.00000 96 -5.0072 1.00000 97 -4.9569 1.00000 98 -4.9440 1.00000 99 -4.9150 1.00000 100 -4.8836 1.00000 101 -4.8579 1.00000 102 -4.8421 1.00000 103 -4.8306 1.00000 104 -4.8055 1.00000 105 -4.7972 1.00000 106 -4.7789 1.00000 107 -4.7678 1.00000 108 -4.7342 1.00000 109 -4.6823 1.00000 110 -4.6722 1.00000 111 -4.6494 1.00000 112 -4.6285 1.00000 113 -4.6147 1.00000 114 -4.6022 1.00000 115 -4.5614 1.00000 116 -4.5498 1.00000 117 -4.5154 1.00000 118 -4.4248 1.00000 119 -4.4210 1.00000 120 -4.4016 1.00000 121 -4.3834 1.00000 122 -4.3749 1.00000 123 -4.3066 1.00000 124 -4.3016 1.00000 125 -4.2690 1.00000 126 -4.2183 1.00000 127 -4.2169 1.00000 128 -4.2120 1.00000 129 -4.2064 1.00000 130 -4.1854 1.00000 131 -4.1639 1.00000 132 -4.1136 1.00000 133 -4.1085 1.00000 134 -4.1080 1.00000 135 -4.0990 1.00000 136 -4.0890 1.00000 137 -4.0559 1.00000 138 -4.0486 1.00000 139 -4.0357 1.00000 140 -4.0146 1.00000 141 -4.0103 1.00000 142 -3.9828 1.00000 143 -3.9802 1.00000 144 -3.9489 1.00000 145 -3.9253 1.00000 146 -3.9024 1.00000 147 -3.8274 1.00000 148 -3.8160 1.00000 149 -3.8077 1.00000 150 -3.8022 1.00000 151 -3.7919 1.00000 152 -3.7896 1.00000 153 -3.7681 1.00000 154 -3.7294 1.00000 155 -3.7211 1.00000 156 -3.6974 1.00000 157 -3.6772 1.00000 158 -3.6715 1.00000 159 -3.6551 1.00000 160 -3.6478 1.00000 161 -3.6115 1.00000 162 -3.6073 1.00000 163 -3.6022 1.00000 164 -3.5913 1.00000 165 -3.5868 1.00000 166 -3.5762 1.00000 167 -3.5509 1.00000 168 -3.5424 1.00000 169 -3.5400 1.00000 170 -3.4926 1.00000 171 -3.4861 1.00000 172 -3.4697 1.00000 173 -3.4566 1.00000 174 -3.4510 1.00000 175 -3.4413 1.00000 176 -3.4218 1.00000 177 -3.4154 1.00000 178 -3.4049 1.00000 179 -3.3996 1.00000 180 -3.3933 1.00000 181 -3.3430 1.00000 182 -3.3313 1.00000 183 -3.3091 1.00000 184 -3.2982 1.00000 185 -3.2906 1.00000 186 -3.2781 1.00000 187 -3.2742 1.00000 188 -3.2627 1.00000 189 -3.2514 1.00000 190 -3.2480 1.00000 191 -3.2412 1.00000 192 -3.2370 1.00000 193 -3.2258 1.00000 194 -3.2135 1.00000 195 -3.2035 1.00000 196 -3.1995 1.00000 197 -3.1790 1.00000 198 -3.1546 1.00000 199 -3.1388 1.00000 200 -3.0575 1.00000 201 -3.0373 1.00000 202 -3.0184 1.00000 203 -2.9602 1.00000 204 -2.9517 1.00000 205 -2.9400 1.00000 206 -2.9336 1.00000 207 -2.9243 1.00000 208 -2.9091 1.00000 209 -2.8384 1.00000 210 -2.8192 1.00000 211 -2.8177 1.00000 212 -2.8105 1.00000 213 -2.8034 1.00000 214 -2.7400 1.00000 215 -2.6676 1.00000 216 -2.6588 1.00000 217 -2.6530 1.00000 218 -2.6453 1.00000 219 -2.6257 1.00000 220 -2.6090 1.00000 221 -2.4963 1.00000 222 -2.4862 1.00000 223 -2.4820 1.00000 224 -2.4776 1.00000 225 -2.4709 1.00000 226 -2.4673 1.00000 227 -2.4631 1.00000 228 -2.4567 1.00000 229 -2.4547 1.00000 230 -2.4497 1.00000 231 -2.4418 1.00000 232 -2.4141 1.00000 233 -2.3885 1.00000 234 -2.3806 1.00000 235 -2.3684 1.00000 236 -2.3621 1.00000 237 -2.2826 1.00000 238 -2.2767 1.00000 239 -2.2667 1.00000 240 -2.2577 1.00000 241 -2.2243 1.00000 242 -2.2030 1.00000 243 -2.1982 1.00000 244 -2.1412 1.00000 245 -2.0917 1.00000 246 -2.0688 1.00000 247 -2.0657 1.00000 248 -2.0301 1.00000 249 -2.0170 1.00000 250 -1.9981 1.00000 251 -1.9920 1.00000 252 -1.9058 1.00000 253 -1.8999 1.00000 254 -1.8882 1.00000 255 -1.8754 1.00000 256 -1.8170 1.00000 257 -1.8116 1.00000 258 -1.8038 1.00000 259 -1.7100 1.00000 260 -1.6964 1.00000 261 -1.6895 1.00000 262 -1.6798 1.00000 263 -1.6730 1.00000 264 -1.6599 1.00000 265 -1.6539 1.00000 266 -1.6156 1.00000 267 -1.6118 1.00000 268 -1.5234 1.00000 269 -1.5133 1.00000 270 -1.4979 1.00000 271 -1.4959 1.00000 272 -1.4889 1.00000 273 -1.4763 1.00000 274 -1.4372 1.00000 275 -1.4311 1.00000 276 -1.4106 1.00000 277 -1.4045 1.00000 278 -1.4011 1.00000 279 -1.3958 1.00000 280 -1.3918 1.00000 281 -1.3715 1.00000 282 -1.3589 1.00000 283 -1.3508 1.00000 284 -1.3292 1.00000 285 -1.3052 1.00000 286 -1.2946 1.00000 287 -1.2789 1.00000 288 -1.2435 1.00000 289 -1.2271 1.00000 290 -1.2057 1.00000 291 -1.2014 1.00000 292 -1.1510 1.00000 293 -1.1422 1.00000 294 -1.1391 1.00000 295 -1.1370 1.00000 296 -1.1145 1.00000 297 -1.0825 1.00000 298 -0.9815 1.00000 299 -0.9678 1.00000 300 -0.9466 1.00000 301 -0.9298 1.00000 302 -0.9179 1.00000 303 -0.9122 1.00000 304 -0.8934 1.00000 305 -0.8678 1.00000 306 -0.8480 1.00000 307 -0.8086 1.00000 308 -0.8019 1.00000 309 -0.7823 1.00000 310 -0.7413 1.00000 311 -0.7305 1.00000 312 -0.7284 1.00000 313 -0.7072 1.00000 314 -0.6786 1.00000 315 -0.6610 1.00000 316 -0.6585 1.00000 317 -0.6145 1.00000 318 -0.6090 1.00000 319 -0.6007 1.00000 320 -0.5945 1.00000 321 -0.5490 1.00000 322 -0.5445 1.00000 323 -0.5116 1.00000 324 -0.5009 1.00000 325 -0.4833 1.00000 326 -0.4784 1.00000 327 -0.4734 1.00000 328 -0.4689 1.00000 329 -0.4608 1.00001 330 -0.4330 1.00027 331 -0.4286 1.00043 332 -0.4202 1.00095 333 -0.4181 1.00116 334 -0.4018 1.00436 335 -0.3986 1.00550 336 -0.3496 1.03390 337 -0.3134 0.81495 338 -0.2898 0.44428 339 -0.2813 0.30743 340 -0.2680 0.12888 341 -0.2293 -0.03509 342 -0.2240 -0.03240 343 -0.2174 -0.02704 344 -0.2168 -0.02650 345 -0.2079 -0.01844 346 -0.2037 -0.01496 347 -0.1849 -0.00457 348 -0.1840 -0.00425 349 -0.0609 -0.00000 350 -0.0318 -0.00000 351 -0.0270 -0.00000 352 0.0123 -0.00000 353 0.0214 -0.00000 354 0.0375 -0.00000 355 0.0450 -0.00000 356 0.0512 -0.00000 357 0.2466 -0.00000 358 0.3572 -0.00000 359 0.3749 -0.00000 360 0.3772 -0.00000 361 0.4837 -0.00000 362 0.5308 -0.00000 363 0.5487 -0.00000 364 0.5570 -0.00000 365 0.6547 -0.00000 366 1.1924 0.00000 367 1.3051 0.00000 368 1.3132 0.00000 369 1.3828 0.00000 370 1.4941 0.00000 371 1.5885 0.00000 372 1.6370 0.00000 373 1.6804 0.00000 374 1.6827 0.00000 375 1.7732 0.00000 376 1.8772 0.00000 377 2.0015 0.00000 378 2.0140 0.00000 379 2.1500 0.00000 380 2.1822 0.00000 381 2.2003 0.00000 382 2.6635 0.00000 383 2.6852 0.00000 384 2.7033 0.00000 385 2.7347 0.00000 386 2.8839 0.00000 387 3.0108 0.00000 388 3.2251 0.00000 389 3.2268 0.00000 390 3.2630 0.00000 391 3.2873 0.00000 392 3.6910 0.00000 393 3.7304 0.00000 394 3.8149 0.00000 395 3.8835 0.00000 396 3.9573 0.00000 397 4.0032 0.00000 398 4.0314 0.00000 399 4.1492 0.00000 400 4.1694 0.00000 401 4.6132 0.00000 402 4.9330 0.00000 403 4.9589 0.00000 404 4.9771 0.00000 405 5.1216 0.00000 406 5.1613 0.00000 407 5.2016 0.00000 408 5.2816 0.00000 409 5.3320 0.00000 410 5.3471 0.00000 411 5.3817 0.00000 412 5.4522 0.00000 413 5.6215 0.00000 414 5.6642 0.00000 415 5.6696 0.00000 416 5.7036 0.00000 417 5.8289 0.00000 418 5.8401 0.00000 419 5.8740 0.00000 420 5.8918 0.00000 421 5.8977 0.00000 422 5.9049 0.00000 423 5.9213 0.00000 424 5.9642 0.00000 425 6.0196 0.00000 426 6.0467 0.00000 427 6.1781 0.00000 428 6.2395 0.00000 429 6.3886 0.00000 430 6.4209 0.00000 431 6.4479 0.00000 432 6.4911 0.00000 433 6.5821 0.00000 434 6.6296 0.00000 435 6.6594 0.00000 436 6.6855 0.00000 437 6.7033 0.00000 438 6.7260 0.00000 439 6.7609 0.00000 440 6.8123 0.00000 441 6.8226 0.00000 442 6.8631 0.00000 443 6.8885 0.00000 444 6.9281 0.00000 445 6.9653 0.00000 446 7.1106 0.00000 447 7.2062 0.00000 448 7.2995 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4570 1.00000 3 -21.6027 1.00000 4 -20.4656 1.00000 5 -10.3047 1.00000 6 -10.0341 1.00000 7 -9.6714 1.00000 8 -9.6253 1.00000 9 -8.9916 1.00000 10 -8.3841 1.00000 11 -8.3795 1.00000 12 -8.3192 1.00000 13 -7.7123 1.00000 14 -7.6267 1.00000 15 -7.4907 1.00000 16 -7.4885 1.00000 17 -7.3632 1.00000 18 -7.1899 1.00000 19 -7.1767 1.00000 20 -7.1587 1.00000 21 -7.1507 1.00000 22 -7.1462 1.00000 23 -6.9884 1.00000 24 -6.9727 1.00000 25 -6.9205 1.00000 26 -6.8854 1.00000 27 -6.8152 1.00000 28 -6.8105 1.00000 29 -6.7706 1.00000 30 -6.7494 1.00000 31 -6.7419 1.00000 32 -6.6484 1.00000 33 -6.6376 1.00000 34 -6.6059 1.00000 35 -6.5338 1.00000 36 -6.5283 1.00000 37 -6.5191 1.00000 38 -6.4259 1.00000 39 -6.4132 1.00000 40 -6.4089 1.00000 41 -6.3902 1.00000 42 -6.3834 1.00000 43 -6.2878 1.00000 44 -6.2784 1.00000 45 -6.2632 1.00000 46 -6.2269 1.00000 47 -6.1732 1.00000 48 -6.1677 1.00000 49 -6.1542 1.00000 50 -6.1085 1.00000 51 -6.1028 1.00000 52 -6.0933 1.00000 53 -6.0749 1.00000 54 -6.0692 1.00000 55 -6.0552 1.00000 56 -6.0537 1.00000 57 -6.0355 1.00000 58 -6.0262 1.00000 59 -6.0100 1.00000 60 -6.0071 1.00000 61 -6.0017 1.00000 62 -5.9991 1.00000 63 -5.9951 1.00000 64 -5.9912 1.00000 65 -5.9254 1.00000 66 -5.9165 1.00000 67 -5.8688 1.00000 68 -5.8404 1.00000 69 -5.8191 1.00000 70 -5.7775 1.00000 71 -5.7435 1.00000 72 -5.7166 1.00000 73 -5.6680 1.00000 74 -5.6598 1.00000 75 -5.6568 1.00000 76 -5.6156 1.00000 77 -5.5858 1.00000 78 -5.5790 1.00000 79 -5.4652 1.00000 80 -5.4613 1.00000 81 -5.3535 1.00000 82 -5.3492 1.00000 83 -5.2915 1.00000 84 -5.2870 1.00000 85 -5.2559 1.00000 86 -5.2394 1.00000 87 -5.2341 1.00000 88 -5.1401 1.00000 89 -5.1342 1.00000 90 -5.1210 1.00000 91 -5.1141 1.00000 92 -5.0718 1.00000 93 -5.0620 1.00000 94 -5.0460 1.00000 95 -5.0440 1.00000 96 -5.0292 1.00000 97 -4.9500 1.00000 98 -4.9429 1.00000 99 -4.9078 1.00000 100 -4.8844 1.00000 101 -4.8743 1.00000 102 -4.8445 1.00000 103 -4.8263 1.00000 104 -4.8031 1.00000 105 -4.7997 1.00000 106 -4.7852 1.00000 107 -4.7688 1.00000 108 -4.7144 1.00000 109 -4.6786 1.00000 110 -4.6744 1.00000 111 -4.6497 1.00000 112 -4.6386 1.00000 113 -4.6187 1.00000 114 -4.6000 1.00000 115 -4.5632 1.00000 116 -4.5522 1.00000 117 -4.5170 1.00000 118 -4.4254 1.00000 119 -4.4208 1.00000 120 -4.4097 1.00000 121 -4.3831 1.00000 122 -4.3694 1.00000 123 -4.3094 1.00000 124 -4.2965 1.00000 125 -4.2642 1.00000 126 -4.2205 1.00000 127 -4.2149 1.00000 128 -4.2099 1.00000 129 -4.1928 1.00000 130 -4.1845 1.00000 131 -4.1727 1.00000 132 -4.1144 1.00000 133 -4.1086 1.00000 134 -4.1062 1.00000 135 -4.1034 1.00000 136 -4.0864 1.00000 137 -4.0524 1.00000 138 -4.0485 1.00000 139 -4.0352 1.00000 140 -4.0207 1.00000 141 -4.0045 1.00000 142 -3.9852 1.00000 143 -3.9759 1.00000 144 -3.9394 1.00000 145 -3.9220 1.00000 146 -3.9130 1.00000 147 -3.8253 1.00000 148 -3.8167 1.00000 149 -3.8056 1.00000 150 -3.8021 1.00000 151 -3.7923 1.00000 152 -3.7903 1.00000 153 -3.7660 1.00000 154 -3.7272 1.00000 155 -3.7214 1.00000 156 -3.6985 1.00000 157 -3.6781 1.00000 158 -3.6730 1.00000 159 -3.6554 1.00000 160 -3.6478 1.00000 161 -3.6151 1.00000 162 -3.6089 1.00000 163 -3.6038 1.00000 164 -3.5927 1.00000 165 -3.5874 1.00000 166 -3.5773 1.00000 167 -3.5563 1.00000 168 -3.5488 1.00000 169 -3.5419 1.00000 170 -3.4929 1.00000 171 -3.4871 1.00000 172 -3.4660 1.00000 173 -3.4596 1.00000 174 -3.4523 1.00000 175 -3.4447 1.00000 176 -3.4239 1.00000 177 -3.4217 1.00000 178 -3.4063 1.00000 179 -3.4015 1.00000 180 -3.3950 1.00000 181 -3.3415 1.00000 182 -3.3294 1.00000 183 -3.3100 1.00000 184 -3.2962 1.00000 185 -3.2911 1.00000 186 -3.2774 1.00000 187 -3.2713 1.00000 188 -3.2631 1.00000 189 -3.2513 1.00000 190 -3.2466 1.00000 191 -3.2394 1.00000 192 -3.2301 1.00000 193 -3.2224 1.00000 194 -3.2116 1.00000 195 -3.2087 1.00000 196 -3.1967 1.00000 197 -3.1841 1.00000 198 -3.1532 1.00000 199 -3.1382 1.00000 200 -3.0517 1.00000 201 -3.0353 1.00000 202 -3.0287 1.00000 203 -2.9622 1.00000 204 -2.9494 1.00000 205 -2.9444 1.00000 206 -2.9323 1.00000 207 -2.9264 1.00000 208 -2.8988 1.00000 209 -2.8380 1.00000 210 -2.8186 1.00000 211 -2.8144 1.00000 212 -2.8085 1.00000 213 -2.8026 1.00000 214 -2.7399 1.00000 215 -2.6682 1.00000 216 -2.6593 1.00000 217 -2.6527 1.00000 218 -2.6475 1.00000 219 -2.6340 1.00000 220 -2.6072 1.00000 221 -2.4955 1.00000 222 -2.4891 1.00000 223 -2.4839 1.00000 224 -2.4777 1.00000 225 -2.4706 1.00000 226 -2.4669 1.00000 227 -2.4624 1.00000 228 -2.4608 1.00000 229 -2.4578 1.00000 230 -2.4537 1.00000 231 -2.4336 1.00000 232 -2.4156 1.00000 233 -2.3908 1.00000 234 -2.3776 1.00000 235 -2.3686 1.00000 236 -2.3601 1.00000 237 -2.2776 1.00000 238 -2.2725 1.00000 239 -2.2699 1.00000 240 -2.2671 1.00000 241 -2.2201 1.00000 242 -2.2025 1.00000 243 -2.1887 1.00000 244 -2.1361 1.00000 245 -2.0929 1.00000 246 -2.0726 1.00000 247 -2.0682 1.00000 248 -2.0262 1.00000 249 -2.0173 1.00000 250 -1.9961 1.00000 251 -1.9923 1.00000 252 -1.9027 1.00000 253 -1.8983 1.00000 254 -1.8956 1.00000 255 -1.8761 1.00000 256 -1.8163 1.00000 257 -1.8112 1.00000 258 -1.8030 1.00000 259 -1.7073 1.00000 260 -1.7016 1.00000 261 -1.6907 1.00000 262 -1.6792 1.00000 263 -1.6694 1.00000 264 -1.6577 1.00000 265 -1.6539 1.00000 266 -1.6163 1.00000 267 -1.6131 1.00000 268 -1.5251 1.00000 269 -1.5100 1.00000 270 -1.4989 1.00000 271 -1.4958 1.00000 272 -1.4877 1.00000 273 -1.4792 1.00000 274 -1.4362 1.00000 275 -1.4301 1.00000 276 -1.4141 1.00000 277 -1.4070 1.00000 278 -1.4004 1.00000 279 -1.3938 1.00000 280 -1.3909 1.00000 281 -1.3723 1.00000 282 -1.3585 1.00000 283 -1.3547 1.00000 284 -1.3275 1.00000 285 -1.3057 1.00000 286 -1.2936 1.00000 287 -1.2813 1.00000 288 -1.2456 1.00000 289 -1.2217 1.00000 290 -1.2057 1.00000 291 -1.2014 1.00000 292 -1.1495 1.00000 293 -1.1430 1.00000 294 -1.1378 1.00000 295 -1.1366 1.00000 296 -1.1147 1.00000 297 -1.0846 1.00000 298 -0.9812 1.00000 299 -0.9680 1.00000 300 -0.9425 1.00000 301 -0.9306 1.00000 302 -0.9160 1.00000 303 -0.9136 1.00000 304 -0.8950 1.00000 305 -0.8692 1.00000 306 -0.8465 1.00000 307 -0.8129 1.00000 308 -0.8032 1.00000 309 -0.7816 1.00000 310 -0.7422 1.00000 311 -0.7294 1.00000 312 -0.7285 1.00000 313 -0.7063 1.00000 314 -0.6792 1.00000 315 -0.6620 1.00000 316 -0.6563 1.00000 317 -0.6132 1.00000 318 -0.6094 1.00000 319 -0.6007 1.00000 320 -0.5967 1.00000 321 -0.5496 1.00000 322 -0.5437 1.00000 323 -0.5108 1.00000 324 -0.5048 1.00000 325 -0.4831 1.00000 326 -0.4790 1.00000 327 -0.4726 1.00000 328 -0.4694 1.00000 329 -0.4612 1.00001 330 -0.4314 1.00033 331 -0.4274 1.00048 332 -0.4213 1.00086 333 -0.4183 1.00114 334 -0.4006 1.00477 335 -0.3954 1.00685 336 -0.3484 1.03296 337 -0.3109 0.78132 338 -0.2875 0.40594 339 -0.2797 0.28202 340 -0.2661 0.10886 341 -0.2283 -0.03476 342 -0.2232 -0.03186 343 -0.2167 -0.02640 344 -0.2146 -0.02449 345 -0.2089 -0.01931 346 -0.2030 -0.01434 347 -0.1858 -0.00486 348 -0.1831 -0.00399 349 -0.0603 -0.00000 350 -0.0318 -0.00000 351 -0.0277 -0.00000 352 0.0098 -0.00000 353 0.0194 -0.00000 354 0.0357 -0.00000 355 0.0446 -0.00000 356 0.0505 -0.00000 357 0.2498 -0.00000 358 0.3579 -0.00000 359 0.3743 -0.00000 360 0.3775 -0.00000 361 0.4818 -0.00000 362 0.5316 -0.00000 363 0.5478 -0.00000 364 0.5597 -0.00000 365 0.6561 -0.00000 366 1.1897 0.00000 367 1.3053 0.00000 368 1.3135 0.00000 369 1.3882 0.00000 370 1.4893 0.00000 371 1.5867 0.00000 372 1.6329 0.00000 373 1.6805 0.00000 374 1.6824 0.00000 375 1.7707 0.00000 376 1.8842 0.00000 377 2.0021 0.00000 378 2.0104 0.00000 379 2.1480 0.00000 380 2.1846 0.00000 381 2.1962 0.00000 382 2.6648 0.00000 383 2.6887 0.00000 384 2.6944 0.00000 385 2.7402 0.00000 386 2.8906 0.00000 387 2.9897 0.00000 388 3.2257 0.00000 389 3.2271 0.00000 390 3.2621 0.00000 391 3.2901 0.00000 392 3.6846 0.00000 393 3.7294 0.00000 394 3.8455 0.00000 395 3.8798 0.00000 396 3.9417 0.00000 397 4.0023 0.00000 398 4.0470 0.00000 399 4.1516 0.00000 400 4.1655 0.00000 401 4.5795 0.00000 402 4.9534 0.00000 403 4.9589 0.00000 404 5.0083 0.00000 405 5.1000 0.00000 406 5.1471 0.00000 407 5.1650 0.00000 408 5.3006 0.00000 409 5.3370 0.00000 410 5.3665 0.00000 411 5.4178 0.00000 412 5.4537 0.00000 413 5.6067 0.00000 414 5.6464 0.00000 415 5.6850 0.00000 416 5.7415 0.00000 417 5.8202 0.00000 418 5.8415 0.00000 419 5.8873 0.00000 420 5.8892 0.00000 421 5.8993 0.00000 422 5.9106 0.00000 423 5.9512 0.00000 424 5.9673 0.00000 425 5.9969 0.00000 426 6.0376 0.00000 427 6.1511 0.00000 428 6.2491 0.00000 429 6.3148 0.00000 430 6.3997 0.00000 431 6.4450 0.00000 432 6.4845 0.00000 433 6.5468 0.00000 434 6.6466 0.00000 435 6.6626 0.00000 436 6.6747 0.00000 437 6.7024 0.00000 438 6.7407 0.00000 439 6.7663 0.00000 440 6.7949 0.00000 441 6.8241 0.00000 442 6.8536 0.00000 443 6.9251 0.00000 444 6.9793 0.00000 445 7.0341 0.00000 446 7.1166 0.00000 447 7.2049 0.00000 448 7.2647 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4570 1.00000 3 -21.6027 1.00000 4 -20.4656 1.00000 5 -10.3048 1.00000 6 -10.0342 1.00000 7 -9.6717 1.00000 8 -9.6253 1.00000 9 -8.9921 1.00000 10 -8.3816 1.00000 11 -8.3800 1.00000 12 -8.3197 1.00000 13 -7.7195 1.00000 14 -7.6170 1.00000 15 -7.4919 1.00000 16 -7.4865 1.00000 17 -7.3639 1.00000 18 -7.1910 1.00000 19 -7.1780 1.00000 20 -7.1579 1.00000 21 -7.1544 1.00000 22 -7.1456 1.00000 23 -6.9969 1.00000 24 -6.9698 1.00000 25 -6.9202 1.00000 26 -6.8841 1.00000 27 -6.8136 1.00000 28 -6.8124 1.00000 29 -6.7713 1.00000 30 -6.7478 1.00000 31 -6.7386 1.00000 32 -6.6490 1.00000 33 -6.6397 1.00000 34 -6.6045 1.00000 35 -6.5312 1.00000 36 -6.5291 1.00000 37 -6.5175 1.00000 38 -6.4213 1.00000 39 -6.4143 1.00000 40 -6.4113 1.00000 41 -6.3910 1.00000 42 -6.3880 1.00000 43 -6.2843 1.00000 44 -6.2815 1.00000 45 -6.2623 1.00000 46 -6.2259 1.00000 47 -6.1788 1.00000 48 -6.1667 1.00000 49 -6.1533 1.00000 50 -6.1030 1.00000 51 -6.0996 1.00000 52 -6.0919 1.00000 53 -6.0729 1.00000 54 -6.0676 1.00000 55 -6.0553 1.00000 56 -6.0533 1.00000 57 -6.0289 1.00000 58 -6.0263 1.00000 59 -6.0137 1.00000 60 -6.0090 1.00000 61 -6.0037 1.00000 62 -5.9981 1.00000 63 -5.9959 1.00000 64 -5.9940 1.00000 65 -5.9224 1.00000 66 -5.9193 1.00000 67 -5.8644 1.00000 68 -5.8392 1.00000 69 -5.8208 1.00000 70 -5.7804 1.00000 71 -5.7445 1.00000 72 -5.7139 1.00000 73 -5.6669 1.00000 74 -5.6599 1.00000 75 -5.6568 1.00000 76 -5.6143 1.00000 77 -5.5875 1.00000 78 -5.5805 1.00000 79 -5.4616 1.00000 80 -5.4597 1.00000 81 -5.3532 1.00000 82 -5.3476 1.00000 83 -5.3061 1.00000 84 -5.2909 1.00000 85 -5.2571 1.00000 86 -5.2401 1.00000 87 -5.2263 1.00000 88 -5.1455 1.00000 89 -5.1336 1.00000 90 -5.1229 1.00000 91 -5.1183 1.00000 92 -5.0768 1.00000 93 -5.0645 1.00000 94 -5.0510 1.00000 95 -5.0421 1.00000 96 -5.0070 1.00000 97 -4.9658 1.00000 98 -4.9471 1.00000 99 -4.9112 1.00000 100 -4.8858 1.00000 101 -4.8435 1.00000 102 -4.8353 1.00000 103 -4.8270 1.00000 104 -4.8016 1.00000 105 -4.7977 1.00000 106 -4.7780 1.00000 107 -4.7695 1.00000 108 -4.7360 1.00000 109 -4.6811 1.00000 110 -4.6718 1.00000 111 -4.6511 1.00000 112 -4.6483 1.00000 113 -4.6188 1.00000 114 -4.5991 1.00000 115 -4.5633 1.00000 116 -4.5465 1.00000 117 -4.5091 1.00000 118 -4.4300 1.00000 119 -4.4236 1.00000 120 -4.4189 1.00000 121 -4.3809 1.00000 122 -4.3694 1.00000 123 -4.3081 1.00000 124 -4.2933 1.00000 125 -4.2536 1.00000 126 -4.2213 1.00000 127 -4.2124 1.00000 128 -4.2072 1.00000 129 -4.1948 1.00000 130 -4.1862 1.00000 131 -4.1696 1.00000 132 -4.1100 1.00000 133 -4.1084 1.00000 134 -4.1004 1.00000 135 -4.0978 1.00000 136 -4.0917 1.00000 137 -4.0469 1.00000 138 -4.0435 1.00000 139 -4.0384 1.00000 140 -4.0237 1.00000 141 -4.0100 1.00000 142 -3.9893 1.00000 143 -3.9838 1.00000 144 -3.9492 1.00000 145 -3.9296 1.00000 146 -3.9096 1.00000 147 -3.8252 1.00000 148 -3.8130 1.00000 149 -3.8066 1.00000 150 -3.8002 1.00000 151 -3.7911 1.00000 152 -3.7883 1.00000 153 -3.7663 1.00000 154 -3.7205 1.00000 155 -3.7183 1.00000 156 -3.6986 1.00000 157 -3.6825 1.00000 158 -3.6784 1.00000 159 -3.6548 1.00000 160 -3.6454 1.00000 161 -3.6199 1.00000 162 -3.6114 1.00000 163 -3.6066 1.00000 164 -3.5955 1.00000 165 -3.5891 1.00000 166 -3.5813 1.00000 167 -3.5648 1.00000 168 -3.5531 1.00000 169 -3.5420 1.00000 170 -3.4963 1.00000 171 -3.4909 1.00000 172 -3.4696 1.00000 173 -3.4608 1.00000 174 -3.4515 1.00000 175 -3.4426 1.00000 176 -3.4293 1.00000 177 -3.4241 1.00000 178 -3.4092 1.00000 179 -3.4025 1.00000 180 -3.3945 1.00000 181 -3.3416 1.00000 182 -3.3327 1.00000 183 -3.3112 1.00000 184 -3.2923 1.00000 185 -3.2885 1.00000 186 -3.2768 1.00000 187 -3.2705 1.00000 188 -3.2534 1.00000 189 -3.2493 1.00000 190 -3.2441 1.00000 191 -3.2371 1.00000 192 -3.2268 1.00000 193 -3.2161 1.00000 194 -3.2095 1.00000 195 -3.1989 1.00000 196 -3.1947 1.00000 197 -3.1839 1.00000 198 -3.1607 1.00000 199 -3.1378 1.00000 200 -3.0418 1.00000 201 -3.0395 1.00000 202 -3.0241 1.00000 203 -2.9608 1.00000 204 -2.9530 1.00000 205 -2.9459 1.00000 206 -2.9296 1.00000 207 -2.9221 1.00000 208 -2.9086 1.00000 209 -2.8398 1.00000 210 -2.8214 1.00000 211 -2.8180 1.00000 212 -2.8135 1.00000 213 -2.8003 1.00000 214 -2.7403 1.00000 215 -2.6671 1.00000 216 -2.6621 1.00000 217 -2.6523 1.00000 218 -2.6464 1.00000 219 -2.6403 1.00000 220 -2.5959 1.00000 221 -2.5015 1.00000 222 -2.4897 1.00000 223 -2.4790 1.00000 224 -2.4754 1.00000 225 -2.4692 1.00000 226 -2.4654 1.00000 227 -2.4636 1.00000 228 -2.4610 1.00000 229 -2.4559 1.00000 230 -2.4533 1.00000 231 -2.4304 1.00000 232 -2.4167 1.00000 233 -2.3865 1.00000 234 -2.3766 1.00000 235 -2.3670 1.00000 236 -2.3583 1.00000 237 -2.2817 1.00000 238 -2.2752 1.00000 239 -2.2689 1.00000 240 -2.2657 1.00000 241 -2.2207 1.00000 242 -2.1977 1.00000 243 -2.1906 1.00000 244 -2.1379 1.00000 245 -2.0946 1.00000 246 -2.0727 1.00000 247 -2.0646 1.00000 248 -2.0181 1.00000 249 -2.0155 1.00000 250 -2.0031 1.00000 251 -1.9909 1.00000 252 -1.9034 1.00000 253 -1.9018 1.00000 254 -1.8920 1.00000 255 -1.8745 1.00000 256 -1.8182 1.00000 257 -1.8106 1.00000 258 -1.7995 1.00000 259 -1.7128 1.00000 260 -1.7020 1.00000 261 -1.6958 1.00000 262 -1.6759 1.00000 263 -1.6728 1.00000 264 -1.6559 1.00000 265 -1.6534 1.00000 266 -1.6163 1.00000 267 -1.6105 1.00000 268 -1.5199 1.00000 269 -1.5134 1.00000 270 -1.5048 1.00000 271 -1.4946 1.00000 272 -1.4907 1.00000 273 -1.4841 1.00000 274 -1.4338 1.00000 275 -1.4288 1.00000 276 -1.4131 1.00000 277 -1.4013 1.00000 278 -1.4007 1.00000 279 -1.3943 1.00000 280 -1.3897 1.00000 281 -1.3682 1.00000 282 -1.3600 1.00000 283 -1.3550 1.00000 284 -1.3272 1.00000 285 -1.3057 1.00000 286 -1.2928 1.00000 287 -1.2810 1.00000 288 -1.2460 1.00000 289 -1.2280 1.00000 290 -1.2047 1.00000 291 -1.2024 1.00000 292 -1.1495 1.00000 293 -1.1422 1.00000 294 -1.1376 1.00000 295 -1.1349 1.00000 296 -1.1148 1.00000 297 -1.0832 1.00000 298 -0.9808 1.00000 299 -0.9690 1.00000 300 -0.9488 1.00000 301 -0.9294 1.00000 302 -0.9164 1.00000 303 -0.9137 1.00000 304 -0.8872 1.00000 305 -0.8684 1.00000 306 -0.8488 1.00000 307 -0.8126 1.00000 308 -0.8010 1.00000 309 -0.7813 1.00000 310 -0.7421 1.00000 311 -0.7287 1.00000 312 -0.7282 1.00000 313 -0.7076 1.00000 314 -0.6799 1.00000 315 -0.6621 1.00000 316 -0.6594 1.00000 317 -0.6115 1.00000 318 -0.6078 1.00000 319 -0.6038 1.00000 320 -0.5979 1.00000 321 -0.5497 1.00000 322 -0.5444 1.00000 323 -0.5120 1.00000 324 -0.5029 1.00000 325 -0.4878 1.00000 326 -0.4799 1.00000 327 -0.4760 1.00000 328 -0.4677 1.00000 329 -0.4592 1.00001 330 -0.4306 1.00035 331 -0.4261 1.00055 332 -0.4198 1.00099 333 -0.4182 1.00115 334 -0.4000 1.00498 335 -0.3953 1.00691 336 -0.3509 1.03465 337 -0.3071 0.72730 338 -0.2853 0.37078 339 -0.2746 0.20996 340 -0.2682 0.13126 341 -0.2267 -0.03405 342 -0.2185 -0.02807 343 -0.2152 -0.02505 344 -0.2128 -0.02286 345 -0.2062 -0.01698 346 -0.1992 -0.01166 347 -0.1858 -0.00485 348 -0.1825 -0.00381 349 -0.0568 -0.00000 350 -0.0319 -0.00000 351 -0.0208 -0.00000 352 0.0025 -0.00000 353 0.0163 -0.00000 354 0.0311 -0.00000 355 0.0443 -0.00000 356 0.0457 -0.00000 357 0.2480 -0.00000 358 0.3630 -0.00000 359 0.3752 -0.00000 360 0.3771 -0.00000 361 0.4780 -0.00000 362 0.5257 -0.00000 363 0.5484 -0.00000 364 0.5582 -0.00000 365 0.6544 -0.00000 366 1.1917 0.00000 367 1.3097 0.00000 368 1.3132 0.00000 369 1.3786 0.00000 370 1.4864 0.00000 371 1.5833 0.00000 372 1.6413 0.00000 373 1.6794 0.00000 374 1.6821 0.00000 375 1.7670 0.00000 376 1.8941 0.00000 377 2.0007 0.00000 378 2.0063 0.00000 379 2.1464 0.00000 380 2.1877 0.00000 381 2.1905 0.00000 382 2.6650 0.00000 383 2.6845 0.00000 384 2.7016 0.00000 385 2.7339 0.00000 386 2.8729 0.00000 387 3.0116 0.00000 388 3.2261 0.00000 389 3.2289 0.00000 390 3.2581 0.00000 391 3.2884 0.00000 392 3.6861 0.00000 393 3.7438 0.00000 394 3.8150 0.00000 395 3.8667 0.00000 396 3.9655 0.00000 397 4.0010 0.00000 398 4.0292 0.00000 399 4.1471 0.00000 400 4.1793 0.00000 401 4.6011 0.00000 402 4.9373 0.00000 403 4.9606 0.00000 404 4.9843 0.00000 405 5.1152 0.00000 406 5.1600 0.00000 407 5.2107 0.00000 408 5.3007 0.00000 409 5.3383 0.00000 410 5.3640 0.00000 411 5.4022 0.00000 412 5.4647 0.00000 413 5.5916 0.00000 414 5.6356 0.00000 415 5.6828 0.00000 416 5.7398 0.00000 417 5.8118 0.00000 418 5.8420 0.00000 419 5.8760 0.00000 420 5.8842 0.00000 421 5.8983 0.00000 422 5.9139 0.00000 423 5.9193 0.00000 424 5.9386 0.00000 425 5.9883 0.00000 426 6.0325 0.00000 427 6.1533 0.00000 428 6.2705 0.00000 429 6.3129 0.00000 430 6.3978 0.00000 431 6.4191 0.00000 432 6.5617 0.00000 433 6.5784 0.00000 434 6.6279 0.00000 435 6.6396 0.00000 436 6.6825 0.00000 437 6.7042 0.00000 438 6.7118 0.00000 439 6.7731 0.00000 440 6.8013 0.00000 441 6.8300 0.00000 442 6.8714 0.00000 443 6.9155 0.00000 444 6.9837 0.00000 445 7.0134 0.00000 446 7.0966 0.00000 447 7.2385 0.00000 448 7.3134 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4571 1.00000 3 -21.6028 1.00000 4 -20.4656 1.00000 5 -10.3047 1.00000 6 -10.0343 1.00000 7 -9.6264 1.00000 8 -9.2102 1.00000 9 -9.2076 1.00000 10 -9.2011 1.00000 11 -7.9080 1.00000 12 -7.8702 1.00000 13 -7.8650 1.00000 14 -7.6289 1.00000 15 -7.5148 1.00000 16 -7.5052 1.00000 17 -7.4998 1.00000 18 -7.0760 1.00000 19 -7.0381 1.00000 20 -7.0351 1.00000 21 -7.0309 1.00000 22 -7.0265 1.00000 23 -7.0195 1.00000 24 -6.9072 1.00000 25 -6.7469 1.00000 26 -6.7448 1.00000 27 -6.7397 1.00000 28 -6.7380 1.00000 29 -6.7325 1.00000 30 -6.7161 1.00000 31 -6.6744 1.00000 32 -6.6689 1.00000 33 -6.6676 1.00000 34 -6.6658 1.00000 35 -6.6617 1.00000 36 -6.6564 1.00000 37 -6.5319 1.00000 38 -6.5273 1.00000 39 -6.5243 1.00000 40 -6.5216 1.00000 41 -6.5154 1.00000 42 -6.5070 1.00000 43 -6.4723 1.00000 44 -6.4694 1.00000 45 -6.4611 1.00000 46 -6.2348 1.00000 47 -6.2281 1.00000 48 -6.2233 1.00000 49 -6.2211 1.00000 50 -6.2159 1.00000 51 -6.2101 1.00000 52 -6.1625 1.00000 53 -6.1077 1.00000 54 -6.0966 1.00000 55 -6.0900 1.00000 56 -6.0858 1.00000 57 -6.0394 1.00000 58 -6.0309 1.00000 59 -6.0294 1.00000 60 -6.0272 1.00000 61 -6.0265 1.00000 62 -6.0252 1.00000 63 -5.8328 1.00000 64 -5.7515 1.00000 65 -5.7421 1.00000 66 -5.7296 1.00000 67 -5.7245 1.00000 68 -5.7228 1.00000 69 -5.7210 1.00000 70 -5.7169 1.00000 71 -5.7149 1.00000 72 -5.6978 1.00000 73 -5.6799 1.00000 74 -5.6760 1.00000 75 -5.6430 1.00000 76 -5.5948 1.00000 77 -5.5927 1.00000 78 -5.5870 1.00000 79 -5.5727 1.00000 80 -5.5697 1.00000 81 -5.5637 1.00000 82 -5.4648 1.00000 83 -5.4615 1.00000 84 -5.4425 1.00000 85 -5.2526 1.00000 86 -5.2387 1.00000 87 -5.2322 1.00000 88 -5.1592 1.00000 89 -5.1156 1.00000 90 -5.1111 1.00000 91 -5.1083 1.00000 92 -5.1068 1.00000 93 -5.1032 1.00000 94 -5.0995 1.00000 95 -5.0941 1.00000 96 -5.0859 1.00000 97 -5.0787 1.00000 98 -5.0577 1.00000 99 -4.9639 1.00000 100 -4.9568 1.00000 101 -4.9544 1.00000 102 -4.8697 1.00000 103 -4.8410 1.00000 104 -4.7712 1.00000 105 -4.7647 1.00000 106 -4.7617 1.00000 107 -4.7505 1.00000 108 -4.7422 1.00000 109 -4.7369 1.00000 110 -4.6954 1.00000 111 -4.6039 1.00000 112 -4.6018 1.00000 113 -4.5827 1.00000 114 -4.4838 1.00000 115 -4.4796 1.00000 116 -4.4607 1.00000 117 -4.3840 1.00000 118 -4.3803 1.00000 119 -4.3789 1.00000 120 -4.3751 1.00000 121 -4.3746 1.00000 122 -4.3698 1.00000 123 -4.3685 1.00000 124 -4.3658 1.00000 125 -4.3600 1.00000 126 -4.3567 1.00000 127 -4.3549 1.00000 128 -4.3373 1.00000 129 -4.2492 1.00000 130 -4.1002 1.00000 131 -4.0774 1.00000 132 -4.0717 1.00000 133 -4.0525 1.00000 134 -4.0507 1.00000 135 -4.0431 1.00000 136 -4.0381 1.00000 137 -4.0324 1.00000 138 -4.0141 1.00000 139 -3.9969 1.00000 140 -3.9814 1.00000 141 -3.9069 1.00000 142 -3.9029 1.00000 143 -3.8943 1.00000 144 -3.8913 1.00000 145 -3.8846 1.00000 146 -3.8822 1.00000 147 -3.8111 1.00000 148 -3.8067 1.00000 149 -3.8029 1.00000 150 -3.8011 1.00000 151 -3.8000 1.00000 152 -3.7978 1.00000 153 -3.7907 1.00000 154 -3.7762 1.00000 155 -3.7675 1.00000 156 -3.7362 1.00000 157 -3.7270 1.00000 158 -3.7218 1.00000 159 -3.7206 1.00000 160 -3.7060 1.00000 161 -3.7006 1.00000 162 -3.6620 1.00000 163 -3.6509 1.00000 164 -3.6388 1.00000 165 -3.5821 1.00000 166 -3.5789 1.00000 167 -3.5406 1.00000 168 -3.5185 1.00000 169 -3.5149 1.00000 170 -3.5107 1.00000 171 -3.5095 1.00000 172 -3.5035 1.00000 173 -3.4997 1.00000 174 -3.4972 1.00000 175 -3.4931 1.00000 176 -3.4856 1.00000 177 -3.4720 1.00000 178 -3.4687 1.00000 179 -3.4549 1.00000 180 -3.4181 1.00000 181 -3.4146 1.00000 182 -3.4125 1.00000 183 -3.3667 1.00000 184 -3.3611 1.00000 185 -3.3493 1.00000 186 -3.3350 1.00000 187 -3.3322 1.00000 188 -3.3185 1.00000 189 -3.2782 1.00000 190 -3.2706 1.00000 191 -3.2401 1.00000 192 -3.2005 1.00000 193 -3.1950 1.00000 194 -3.1797 1.00000 195 -3.1733 1.00000 196 -3.1624 1.00000 197 -3.0781 1.00000 198 -3.0739 1.00000 199 -3.0709 1.00000 200 -3.0652 1.00000 201 -3.0584 1.00000 202 -3.0387 1.00000 203 -3.0032 1.00000 204 -2.9929 1.00000 205 -2.9673 1.00000 206 -2.9186 1.00000 207 -2.8962 1.00000 208 -2.8920 1.00000 209 -2.8009 1.00000 210 -2.7757 1.00000 211 -2.7712 1.00000 212 -2.7409 1.00000 213 -2.5238 1.00000 214 -2.5142 1.00000 215 -2.5016 1.00000 216 -2.4525 1.00000 217 -2.4453 1.00000 218 -2.4433 1.00000 219 -2.4365 1.00000 220 -2.4321 1.00000 221 -2.4271 1.00000 222 -2.4015 1.00000 223 -2.3951 1.00000 224 -2.3854 1.00000 225 -2.3498 1.00000 226 -2.3400 1.00000 227 -2.3266 1.00000 228 -2.3109 1.00000 229 -2.3018 1.00000 230 -2.2922 1.00000 231 -2.2827 1.00000 232 -2.2787 1.00000 233 -2.2715 1.00000 234 -2.2607 1.00000 235 -2.2542 1.00000 236 -2.2416 1.00000 237 -2.2369 1.00000 238 -2.1709 1.00000 239 -2.1613 1.00000 240 -2.1529 1.00000 241 -2.1440 1.00000 242 -2.1427 1.00000 243 -2.1398 1.00000 244 -2.1280 1.00000 245 -2.1170 1.00000 246 -2.0768 1.00000 247 -2.0186 1.00000 248 -2.0154 1.00000 249 -2.0072 1.00000 250 -2.0021 1.00000 251 -1.9991 1.00000 252 -1.9885 1.00000 253 -1.9784 1.00000 254 -1.9532 1.00000 255 -1.9492 1.00000 256 -1.9440 1.00000 257 -1.9297 1.00000 258 -1.9087 1.00000 259 -1.9047 1.00000 260 -1.8987 1.00000 261 -1.7901 1.00000 262 -1.6761 1.00000 263 -1.6590 1.00000 264 -1.6249 1.00000 265 -1.5617 1.00000 266 -1.5555 1.00000 267 -1.5511 1.00000 268 -1.5104 1.00000 269 -1.5021 1.00000 270 -1.4973 1.00000 271 -1.4947 1.00000 272 -1.4909 1.00000 273 -1.4673 1.00000 274 -1.4016 1.00000 275 -1.3970 1.00000 276 -1.3801 1.00000 277 -1.2956 1.00000 278 -1.2865 1.00000 279 -1.2804 1.00000 280 -1.2757 1.00000 281 -1.2715 1.00000 282 -1.2665 1.00000 283 -1.2617 1.00000 284 -1.2566 1.00000 285 -1.2313 1.00000 286 -1.1759 1.00000 287 -1.1535 1.00000 288 -1.1436 1.00000 289 -1.1308 1.00000 290 -1.1272 1.00000 291 -1.1204 1.00000 292 -1.1158 1.00000 293 -1.1065 1.00000 294 -1.1051 1.00000 295 -1.1019 1.00000 296 -1.0979 1.00000 297 -1.0784 1.00000 298 -1.0699 1.00000 299 -1.0683 1.00000 300 -1.0620 1.00000 301 -1.0199 1.00000 302 -1.0099 1.00000 303 -0.9789 1.00000 304 -0.9046 1.00000 305 -0.8364 1.00000 306 -0.8281 1.00000 307 -0.8181 1.00000 308 -0.8085 1.00000 309 -0.8047 1.00000 310 -0.7585 1.00000 311 -0.7159 1.00000 312 -0.7094 1.00000 313 -0.7001 1.00000 314 -0.6408 1.00000 315 -0.6296 1.00000 316 -0.6274 1.00000 317 -0.6234 1.00000 318 -0.6188 1.00000 319 -0.6002 1.00000 320 -0.5970 1.00000 321 -0.5903 1.00000 322 -0.5728 1.00000 323 -0.5367 1.00000 324 -0.5291 1.00000 325 -0.5247 1.00000 326 -0.5210 1.00000 327 -0.5137 1.00000 328 -0.5054 1.00000 329 -0.4954 1.00000 330 -0.4888 1.00000 331 -0.4784 1.00000 332 -0.4737 1.00000 333 -0.4710 1.00000 334 -0.4678 1.00000 335 -0.4651 1.00001 336 -0.4574 1.00002 337 -0.4537 1.00003 338 -0.4508 1.00004 339 -0.4484 1.00005 340 -0.4261 1.00055 341 -0.4184 1.00112 342 -0.4137 1.00170 343 -0.3032 0.66836 344 -0.1892 -0.00616 345 -0.1821 -0.00369 346 -0.1794 -0.00301 347 -0.1728 -0.00174 348 -0.1695 -0.00132 349 -0.1511 -0.00022 350 -0.1271 -0.00001 351 -0.1258 -0.00001 352 -0.0902 -0.00000 353 0.1423 -0.00000 354 0.1452 -0.00000 355 0.1598 -0.00000 356 0.1636 -0.00000 357 0.1648 -0.00000 358 0.1710 -0.00000 359 0.3678 -0.00000 360 0.3773 -0.00000 361 0.3858 -0.00000 362 0.3900 -0.00000 363 0.3938 -0.00000 364 0.3948 -0.00000 365 0.4991 -0.00000 366 0.5175 -0.00000 367 0.5857 -0.00000 368 0.9064 -0.00000 369 0.9241 -0.00000 370 1.0319 -0.00000 371 1.4147 0.00000 372 1.4262 0.00000 373 1.4350 0.00000 374 1.4460 0.00000 375 1.4492 0.00000 376 1.5996 0.00000 377 2.1121 0.00000 378 2.4449 0.00000 379 2.4731 0.00000 380 2.5192 0.00000 381 2.5984 0.00000 382 2.6277 0.00000 383 2.7584 0.00000 384 2.9965 0.00000 385 3.0003 0.00000 386 3.0022 0.00000 387 3.4667 0.00000 388 3.4711 0.00000 389 3.4792 0.00000 390 3.6874 0.00000 391 3.6971 0.00000 392 3.7164 0.00000 393 3.7382 0.00000 394 3.7448 0.00000 395 3.8805 0.00000 396 3.9313 0.00000 397 3.9409 0.00000 398 3.9518 0.00000 399 4.3418 0.00000 400 4.3503 0.00000 401 4.3609 0.00000 402 4.5933 0.00000 403 4.6249 0.00000 404 4.6472 0.00000 405 4.6654 0.00000 406 4.8519 0.00000 407 5.0354 0.00000 408 5.1967 0.00000 409 5.2858 0.00000 410 5.3220 0.00000 411 5.4324 0.00000 412 5.5544 0.00000 413 5.6676 0.00000 414 5.6844 0.00000 415 5.7244 0.00000 416 5.7534 0.00000 417 5.7998 0.00000 418 5.8235 0.00000 419 5.9005 0.00000 420 5.9317 0.00000 421 5.9806 0.00000 422 6.0390 0.00000 423 6.0844 0.00000 424 6.1403 0.00000 425 6.2674 0.00000 426 6.2825 0.00000 427 6.2964 0.00000 428 6.3367 0.00000 429 6.3589 0.00000 430 6.3930 0.00000 431 6.4198 0.00000 432 6.4644 0.00000 433 6.5228 0.00000 434 6.5323 0.00000 435 6.5560 0.00000 436 6.5609 0.00000 437 6.6574 0.00000 438 6.7147 0.00000 439 6.8405 0.00000 440 6.8985 0.00000 441 6.9116 0.00000 442 6.9897 0.00000 443 7.2065 0.00000 444 7.2569 0.00000 445 7.3095 0.00000 446 7.4052 0.00000 447 7.4884 0.00000 448 7.5841 0.00000 Fermi energy: -0.2930711080 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0731 1.00000 2 -22.4572 1.00000 3 -21.6029 1.00000 4 -20.4657 1.00000 5 -10.3050 1.00000 6 -10.0344 1.00000 7 -9.9144 1.00000 8 -9.6261 1.00000 9 -8.5589 1.00000 10 -8.0843 1.00000 11 -8.0783 1.00000 12 -8.0782 1.00000 13 -8.0753 1.00000 14 -8.0684 1.00000 15 -8.0681 1.00000 16 -7.6584 1.00000 17 -7.4278 1.00000 18 -7.3843 1.00000 19 -7.1676 1.00000 20 -7.1443 1.00000 21 -7.1401 1.00000 22 -7.0742 1.00000 23 -7.0020 1.00000 24 -6.9982 1.00000 25 -6.9974 1.00000 26 -6.9891 1.00000 27 -6.9865 1.00000 28 -6.9849 1.00000 29 -6.9836 1.00000 30 -6.9819 1.00000 31 -6.8102 1.00000 32 -6.5400 1.00000 33 -6.5360 1.00000 34 -6.5292 1.00000 35 -6.2500 1.00000 36 -6.2388 1.00000 37 -6.2380 1.00000 38 -6.2346 1.00000 39 -6.2330 1.00000 40 -6.2320 1.00000 41 -6.2308 1.00000 42 -6.2270 1.00000 43 -6.2268 1.00000 44 -6.2256 1.00000 45 -6.2248 1.00000 46 -6.2232 1.00000 47 -6.2208 1.00000 48 -6.2206 1.00000 49 -6.2172 1.00000 50 -6.1686 1.00000 51 -6.1370 1.00000 52 -6.1351 1.00000 53 -6.1295 1.00000 54 -6.1002 1.00000 55 -6.0847 1.00000 56 -6.0754 1.00000 57 -6.0702 1.00000 58 -6.0675 1.00000 59 -6.0658 1.00000 60 -6.0543 1.00000 61 -5.9267 1.00000 62 -5.8778 1.00000 63 -5.8742 1.00000 64 -5.8726 1.00000 65 -5.8676 1.00000 66 -5.8602 1.00000 67 -5.7915 1.00000 68 -5.7539 1.00000 69 -5.7499 1.00000 70 -5.7474 1.00000 71 -5.7449 1.00000 72 -5.7437 1.00000 73 -5.7026 1.00000 74 -5.4073 1.00000 75 -5.3992 1.00000 76 -5.3967 1.00000 77 -5.3954 1.00000 78 -5.3940 1.00000 79 -5.3917 1.00000 80 -5.3329 1.00000 81 -5.3102 1.00000 82 -5.3055 1.00000 83 -5.2516 1.00000 84 -5.2426 1.00000 85 -5.2396 1.00000 86 -5.2389 1.00000 87 -5.2379 1.00000 88 -5.2196 1.00000 89 -5.2045 1.00000 90 -5.2030 1.00000 91 -5.2000 1.00000 92 -5.1967 1.00000 93 -5.1917 1.00000 94 -5.1888 1.00000 95 -4.9292 1.00000 96 -4.8077 1.00000 97 -4.7952 1.00000 98 -4.7921 1.00000 99 -4.7873 1.00000 100 -4.7827 1.00000 101 -4.7603 1.00000 102 -4.7407 1.00000 103 -4.7395 1.00000 104 -4.7341 1.00000 105 -4.7324 1.00000 106 -4.7292 1.00000 107 -4.7281 1.00000 108 -4.7257 1.00000 109 -4.7219 1.00000 110 -4.7213 1.00000 111 -4.7180 1.00000 112 -4.7119 1.00000 113 -4.6725 1.00000 114 -4.5957 1.00000 115 -4.5908 1.00000 116 -4.5874 1.00000 117 -4.5840 1.00000 118 -4.5827 1.00000 119 -4.5189 1.00000 120 -4.3228 1.00000 121 -4.3117 1.00000 122 -4.3053 1.00000 123 -4.3021 1.00000 124 -4.2956 1.00000 125 -4.2936 1.00000 126 -4.2898 1.00000 127 -4.2873 1.00000 128 -4.2812 1.00000 129 -4.2262 1.00000 130 -4.2052 1.00000 131 -4.1994 1.00000 132 -4.1852 1.00000 133 -4.1539 1.00000 134 -4.1461 1.00000 135 -4.1373 1.00000 136 -4.1351 1.00000 137 -4.1313 1.00000 138 -4.1298 1.00000 139 -4.0995 1.00000 140 -3.9973 1.00000 141 -3.9895 1.00000 142 -3.9844 1.00000 143 -3.9818 1.00000 144 -3.9790 1.00000 145 -3.9729 1.00000 146 -3.9692 1.00000 147 -3.9668 1.00000 148 -3.9515 1.00000 149 -3.8613 1.00000 150 -3.8594 1.00000 151 -3.7636 1.00000 152 -3.7595 1.00000 153 -3.7555 1.00000 154 -3.7535 1.00000 155 -3.7492 1.00000 156 -3.7331 1.00000 157 -3.6768 1.00000 158 -3.6695 1.00000 159 -3.6659 1.00000 160 -3.5253 1.00000 161 -3.5094 1.00000 162 -3.5082 1.00000 163 -3.5060 1.00000 164 -3.5039 1.00000 165 -3.4954 1.00000 166 -3.4336 1.00000 167 -3.4212 1.00000 168 -3.4108 1.00000 169 -3.4088 1.00000 170 -3.3992 1.00000 171 -3.3943 1.00000 172 -3.3892 1.00000 173 -3.3876 1.00000 174 -3.3443 1.00000 175 -3.3409 1.00000 176 -3.3296 1.00000 177 -3.3210 1.00000 178 -3.3167 1.00000 179 -3.3142 1.00000 180 -3.3127 1.00000 181 -3.3108 1.00000 182 -3.3090 1.00000 183 -3.3078 1.00000 184 -3.3051 1.00000 185 -3.3038 1.00000 186 -3.3013 1.00000 187 -3.2982 1.00000 188 -3.2974 1.00000 189 -3.2916 1.00000 190 -3.2897 1.00000 191 -3.2876 1.00000 192 -3.2857 1.00000 193 -3.2762 1.00000 194 -3.2393 1.00000 195 -3.1751 1.00000 196 -3.1738 1.00000 197 -3.1658 1.00000 198 -3.1626 1.00000 199 -3.1603 1.00000 200 -3.1561 1.00000 201 -3.1145 1.00000 202 -3.1132 1.00000 203 -3.1033 1.00000 204 -3.0953 1.00000 205 -3.0907 1.00000 206 -3.0663 1.00000 207 -3.0553 1.00000 208 -3.0160 1.00000 209 -3.0132 1.00000 210 -3.0086 1.00000 211 -2.9886 1.00000 212 -2.9872 1.00000 213 -2.9837 1.00000 214 -2.9681 1.00000 215 -2.9468 1.00000 216 -2.8956 1.00000 217 -2.7383 1.00000 218 -2.6104 1.00000 219 -2.6055 1.00000 220 -2.6027 1.00000 221 -2.6022 1.00000 222 -2.5990 1.00000 223 -2.5930 1.00000 224 -2.5309 1.00000 225 -2.5293 1.00000 226 -2.5264 1.00000 227 -2.5247 1.00000 228 -2.5239 1.00000 229 -2.5205 1.00000 230 -2.4946 1.00000 231 -2.4910 1.00000 232 -2.4859 1.00000 233 -2.4225 1.00000 234 -2.4131 1.00000 235 -2.3881 1.00000 236 -2.3427 1.00000 237 -2.3379 1.00000 238 -2.3315 1.00000 239 -2.3301 1.00000 240 -2.3281 1.00000 241 -2.3167 1.00000 242 -2.2534 1.00000 243 -2.2366 1.00000 244 -2.2323 1.00000 245 -2.2286 1.00000 246 -2.2257 1.00000 247 -2.1335 1.00000 248 -1.9657 1.00000 249 -1.9586 1.00000 250 -1.9550 1.00000 251 -1.9360 1.00000 252 -1.9351 1.00000 253 -1.9332 1.00000 254 -1.8914 1.00000 255 -1.8779 1.00000 256 -1.8722 1.00000 257 -1.8623 1.00000 258 -1.8486 1.00000 259 -1.8450 1.00000 260 -1.8437 1.00000 261 -1.8422 1.00000 262 -1.8152 1.00000 263 -1.8125 1.00000 264 -1.8119 1.00000 265 -1.8087 1.00000 266 -1.8072 1.00000 267 -1.8060 1.00000 268 -1.7975 1.00000 269 -1.6618 1.00000 270 -1.6544 1.00000 271 -1.6531 1.00000 272 -1.6389 1.00000 273 -1.6235 1.00000 274 -1.6215 1.00000 275 -1.5831 1.00000 276 -1.5739 1.00000 277 -1.5674 1.00000 278 -1.5636 1.00000 279 -1.5500 1.00000 280 -1.5326 1.00000 281 -1.5192 1.00000 282 -1.5144 1.00000 283 -1.5094 1.00000 284 -1.5053 1.00000 285 -1.5031 1.00000 286 -1.4966 1.00000 287 -1.4916 1.00000 288 -1.3725 1.00000 289 -1.3718 1.00000 290 -1.3585 1.00000 291 -1.3559 1.00000 292 -1.3519 1.00000 293 -1.3502 1.00000 294 -1.3289 1.00000 295 -1.2572 1.00000 296 -1.2531 1.00000 297 -1.2411 1.00000 298 -1.0646 1.00000 299 -1.0593 1.00000 300 -1.0345 1.00000 301 -0.8642 1.00000 302 -0.8556 1.00000 303 -0.8343 1.00000 304 -0.8290 1.00000 305 -0.8264 1.00000 306 -0.8231 1.00000 307 -0.7785 1.00000 308 -0.7759 1.00000 309 -0.7481 1.00000 310 -0.6398 1.00000 311 -0.6336 1.00000 312 -0.6300 1.00000 313 -0.6241 1.00000 314 -0.6216 1.00000 315 -0.5563 1.00000 316 -0.5263 1.00000 317 -0.5168 1.00000 318 -0.4556 1.00002 319 -0.4321 1.00030 320 -0.4298 1.00038 321 -0.4224 1.00078 322 -0.3252 0.93830 323 -0.3154 0.83901 324 -0.2714 0.16809 325 -0.2683 0.13290 326 -0.2542 0.01607 327 -0.2525 0.00705 328 -0.2510 0.00018 329 -0.2491 -0.00772 330 -0.2485 -0.00978 331 -0.2454 -0.01962 332 -0.2426 -0.02606 333 -0.2422 -0.02689 334 -0.2403 -0.02995 335 -0.2213 -0.03040 336 -0.2033 -0.01460 337 -0.2005 -0.01254 338 -0.1980 -0.01082 339 -0.0514 -0.00000 340 -0.0467 -0.00000 341 -0.0347 -0.00000 342 -0.0275 -0.00000 343 -0.0246 -0.00000 344 -0.0206 -0.00000 345 -0.0175 -0.00000 346 -0.0170 -0.00000 347 -0.0002 -0.00000 348 0.0013 -0.00000 349 0.0055 -0.00000 350 0.0091 -0.00000 351 0.0113 -0.00000 352 0.0142 -0.00000 353 0.1463 -0.00000 354 0.2720 -0.00000 355 0.2753 -0.00000 356 0.2821 -0.00000 357 0.3011 -0.00000 358 0.3022 -0.00000 359 0.3099 -0.00000 360 0.4095 -0.00000 361 0.6456 -0.00000 362 0.6497 -0.00000 363 0.7018 -0.00000 364 1.7605 0.00000 365 1.7622 0.00000 366 1.7641 0.00000 367 1.7662 0.00000 368 1.7675 0.00000 369 1.7680 0.00000 370 1.9382 0.00000 371 2.0436 0.00000 372 2.0693 0.00000 373 2.0806 0.00000 374 2.0950 0.00000 375 2.0991 0.00000 376 2.1056 0.00000 377 2.1131 0.00000 378 2.1782 0.00000 379 2.2697 0.00000 380 2.2826 0.00000 381 2.2882 0.00000 382 2.2985 0.00000 383 2.3048 0.00000 384 2.3158 0.00000 385 2.3549 0.00000 386 2.4336 0.00000 387 2.4419 0.00000 388 2.4753 0.00000 389 2.7767 0.00000 390 2.7830 0.00000 391 2.7894 0.00000 392 3.3844 0.00000 393 3.4084 0.00000 394 3.4126 0.00000 395 3.4202 0.00000 396 3.4359 0.00000 397 3.5200 0.00000 398 4.1140 0.00000 399 4.2135 0.00000 400 4.2898 0.00000 401 4.3893 0.00000 402 4.4134 0.00000 403 4.4832 0.00000 404 4.7033 0.00000 405 5.1795 0.00000 406 5.2331 0.00000 407 5.2475 0.00000 408 5.2511 0.00000 409 5.2793 0.00000 410 5.2902 0.00000 411 5.3070 0.00000 412 5.3737 0.00000 413 5.4899 0.00000 414 5.6428 0.00000 415 5.6761 0.00000 416 5.7490 0.00000 417 5.7712 0.00000 418 5.8023 0.00000 419 5.8309 0.00000 420 5.9549 0.00000 421 5.9909 0.00000 422 6.0891 0.00000 423 6.1181 0.00000 424 6.2406 0.00000 425 6.2830 0.00000 426 6.3262 0.00000 427 6.3521 0.00000 428 6.3977 0.00000 429 6.4451 0.00000 430 6.5712 0.00000 431 6.8009 0.00000 432 6.8771 0.00000 433 6.9017 0.00000 434 6.9439 0.00000 435 6.9664 0.00000 436 7.0215 0.00000 437 7.0782 0.00000 438 7.1262 0.00000 439 7.2726 0.00000 440 7.3198 0.00000 441 7.3917 0.00000 442 7.4509 0.00000 443 7.4915 0.00000 444 7.5521 0.00000 445 7.5632 0.00000 446 7.5884 0.00000 447 7.6167 0.00000 448 7.6453 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4570 1.00000 3 -21.6027 1.00000 4 -20.4656 1.00000 5 -10.3046 1.00000 6 -10.0342 1.00000 7 -9.6720 1.00000 8 -9.6249 1.00000 9 -8.9913 1.00000 10 -8.3839 1.00000 11 -8.3801 1.00000 12 -8.3192 1.00000 13 -7.7161 1.00000 14 -7.6208 1.00000 15 -7.4916 1.00000 16 -7.4887 1.00000 17 -7.3610 1.00000 18 -7.1901 1.00000 19 -7.1775 1.00000 20 -7.1579 1.00000 21 -7.1499 1.00000 22 -7.1472 1.00000 23 -6.9921 1.00000 24 -6.9733 1.00000 25 -6.9202 1.00000 26 -6.8849 1.00000 27 -6.8149 1.00000 28 -6.8109 1.00000 29 -6.7709 1.00000 30 -6.7498 1.00000 31 -6.7422 1.00000 32 -6.6478 1.00000 33 -6.6366 1.00000 34 -6.6049 1.00000 35 -6.5334 1.00000 36 -6.5285 1.00000 37 -6.5162 1.00000 38 -6.4253 1.00000 39 -6.4130 1.00000 40 -6.4093 1.00000 41 -6.3895 1.00000 42 -6.3845 1.00000 43 -6.2860 1.00000 44 -6.2787 1.00000 45 -6.2627 1.00000 46 -6.2273 1.00000 47 -6.1751 1.00000 48 -6.1704 1.00000 49 -6.1552 1.00000 50 -6.1085 1.00000 51 -6.1045 1.00000 52 -6.0921 1.00000 53 -6.0757 1.00000 54 -6.0687 1.00000 55 -6.0551 1.00000 56 -6.0531 1.00000 57 -6.0350 1.00000 58 -6.0247 1.00000 59 -6.0117 1.00000 60 -6.0093 1.00000 61 -6.0034 1.00000 62 -5.9984 1.00000 63 -5.9969 1.00000 64 -5.9945 1.00000 65 -5.9238 1.00000 66 -5.9179 1.00000 67 -5.8636 1.00000 68 -5.8399 1.00000 69 -5.8174 1.00000 70 -5.7774 1.00000 71 -5.7445 1.00000 72 -5.7171 1.00000 73 -5.6684 1.00000 74 -5.6601 1.00000 75 -5.6592 1.00000 76 -5.6170 1.00000 77 -5.5842 1.00000 78 -5.5779 1.00000 79 -5.4641 1.00000 80 -5.4609 1.00000 81 -5.3550 1.00000 82 -5.3476 1.00000 83 -5.2951 1.00000 84 -5.2873 1.00000 85 -5.2610 1.00000 86 -5.2395 1.00000 87 -5.2262 1.00000 88 -5.1395 1.00000 89 -5.1339 1.00000 90 -5.1199 1.00000 91 -5.1145 1.00000 92 -5.0824 1.00000 93 -5.0611 1.00000 94 -5.0545 1.00000 95 -5.0446 1.00000 96 -5.0073 1.00000 97 -4.9569 1.00000 98 -4.9441 1.00000 99 -4.9151 1.00000 100 -4.8836 1.00000 101 -4.8579 1.00000 102 -4.8421 1.00000 103 -4.8306 1.00000 104 -4.8055 1.00000 105 -4.7972 1.00000 106 -4.7790 1.00000 107 -4.7679 1.00000 108 -4.7342 1.00000 109 -4.6823 1.00000 110 -4.6722 1.00000 111 -4.6494 1.00000 112 -4.6285 1.00000 113 -4.6147 1.00000 114 -4.6022 1.00000 115 -4.5614 1.00000 116 -4.5498 1.00000 117 -4.5154 1.00000 118 -4.4248 1.00000 119 -4.4211 1.00000 120 -4.4017 1.00000 121 -4.3834 1.00000 122 -4.3749 1.00000 123 -4.3066 1.00000 124 -4.3016 1.00000 125 -4.2690 1.00000 126 -4.2184 1.00000 127 -4.2169 1.00000 128 -4.2120 1.00000 129 -4.2064 1.00000 130 -4.1854 1.00000 131 -4.1639 1.00000 132 -4.1136 1.00000 133 -4.1085 1.00000 134 -4.1080 1.00000 135 -4.0991 1.00000 136 -4.0890 1.00000 137 -4.0559 1.00000 138 -4.0486 1.00000 139 -4.0358 1.00000 140 -4.0146 1.00000 141 -4.0103 1.00000 142 -3.9828 1.00000 143 -3.9802 1.00000 144 -3.9489 1.00000 145 -3.9253 1.00000 146 -3.9024 1.00000 147 -3.8274 1.00000 148 -3.8160 1.00000 149 -3.8077 1.00000 150 -3.8022 1.00000 151 -3.7919 1.00000 152 -3.7896 1.00000 153 -3.7681 1.00000 154 -3.7294 1.00000 155 -3.7211 1.00000 156 -3.6974 1.00000 157 -3.6772 1.00000 158 -3.6715 1.00000 159 -3.6552 1.00000 160 -3.6479 1.00000 161 -3.6115 1.00000 162 -3.6073 1.00000 163 -3.6023 1.00000 164 -3.5913 1.00000 165 -3.5868 1.00000 166 -3.5762 1.00000 167 -3.5509 1.00000 168 -3.5424 1.00000 169 -3.5401 1.00000 170 -3.4926 1.00000 171 -3.4861 1.00000 172 -3.4697 1.00000 173 -3.4566 1.00000 174 -3.4511 1.00000 175 -3.4413 1.00000 176 -3.4218 1.00000 177 -3.4154 1.00000 178 -3.4049 1.00000 179 -3.3996 1.00000 180 -3.3934 1.00000 181 -3.3430 1.00000 182 -3.3313 1.00000 183 -3.3091 1.00000 184 -3.2982 1.00000 185 -3.2907 1.00000 186 -3.2781 1.00000 187 -3.2742 1.00000 188 -3.2627 1.00000 189 -3.2515 1.00000 190 -3.2480 1.00000 191 -3.2412 1.00000 192 -3.2370 1.00000 193 -3.2258 1.00000 194 -3.2135 1.00000 195 -3.2035 1.00000 196 -3.1995 1.00000 197 -3.1790 1.00000 198 -3.1546 1.00000 199 -3.1388 1.00000 200 -3.0576 1.00000 201 -3.0373 1.00000 202 -3.0184 1.00000 203 -2.9602 1.00000 204 -2.9517 1.00000 205 -2.9401 1.00000 206 -2.9336 1.00000 207 -2.9243 1.00000 208 -2.9091 1.00000 209 -2.8384 1.00000 210 -2.8192 1.00000 211 -2.8177 1.00000 212 -2.8105 1.00000 213 -2.8035 1.00000 214 -2.7400 1.00000 215 -2.6676 1.00000 216 -2.6588 1.00000 217 -2.6530 1.00000 218 -2.6453 1.00000 219 -2.6257 1.00000 220 -2.6090 1.00000 221 -2.4963 1.00000 222 -2.4862 1.00000 223 -2.4820 1.00000 224 -2.4776 1.00000 225 -2.4709 1.00000 226 -2.4673 1.00000 227 -2.4631 1.00000 228 -2.4567 1.00000 229 -2.4547 1.00000 230 -2.4497 1.00000 231 -2.4419 1.00000 232 -2.4141 1.00000 233 -2.3885 1.00000 234 -2.3806 1.00000 235 -2.3684 1.00000 236 -2.3621 1.00000 237 -2.2826 1.00000 238 -2.2767 1.00000 239 -2.2667 1.00000 240 -2.2577 1.00000 241 -2.2243 1.00000 242 -2.2031 1.00000 243 -2.1982 1.00000 244 -2.1412 1.00000 245 -2.0917 1.00000 246 -2.0688 1.00000 247 -2.0657 1.00000 248 -2.0301 1.00000 249 -2.0170 1.00000 250 -1.9981 1.00000 251 -1.9920 1.00000 252 -1.9058 1.00000 253 -1.8999 1.00000 254 -1.8883 1.00000 255 -1.8754 1.00000 256 -1.8171 1.00000 257 -1.8116 1.00000 258 -1.8038 1.00000 259 -1.7100 1.00000 260 -1.6964 1.00000 261 -1.6895 1.00000 262 -1.6798 1.00000 263 -1.6730 1.00000 264 -1.6599 1.00000 265 -1.6539 1.00000 266 -1.6156 1.00000 267 -1.6118 1.00000 268 -1.5234 1.00000 269 -1.5133 1.00000 270 -1.4979 1.00000 271 -1.4959 1.00000 272 -1.4889 1.00000 273 -1.4763 1.00000 274 -1.4372 1.00000 275 -1.4311 1.00000 276 -1.4106 1.00000 277 -1.4045 1.00000 278 -1.4011 1.00000 279 -1.3958 1.00000 280 -1.3918 1.00000 281 -1.3715 1.00000 282 -1.3589 1.00000 283 -1.3508 1.00000 284 -1.3292 1.00000 285 -1.3052 1.00000 286 -1.2946 1.00000 287 -1.2789 1.00000 288 -1.2435 1.00000 289 -1.2271 1.00000 290 -1.2057 1.00000 291 -1.2015 1.00000 292 -1.1511 1.00000 293 -1.1422 1.00000 294 -1.1391 1.00000 295 -1.1370 1.00000 296 -1.1146 1.00000 297 -1.0825 1.00000 298 -0.9815 1.00000 299 -0.9678 1.00000 300 -0.9466 1.00000 301 -0.9298 1.00000 302 -0.9179 1.00000 303 -0.9122 1.00000 304 -0.8935 1.00000 305 -0.8678 1.00000 306 -0.8481 1.00000 307 -0.8086 1.00000 308 -0.8019 1.00000 309 -0.7823 1.00000 310 -0.7413 1.00000 311 -0.7305 1.00000 312 -0.7284 1.00000 313 -0.7072 1.00000 314 -0.6786 1.00000 315 -0.6610 1.00000 316 -0.6585 1.00000 317 -0.6145 1.00000 318 -0.6090 1.00000 319 -0.6008 1.00000 320 -0.5945 1.00000 321 -0.5490 1.00000 322 -0.5445 1.00000 323 -0.5116 1.00000 324 -0.5009 1.00000 325 -0.4834 1.00000 326 -0.4784 1.00000 327 -0.4735 1.00000 328 -0.4689 1.00000 329 -0.4608 1.00001 330 -0.4330 1.00027 331 -0.4286 1.00043 332 -0.4202 1.00095 333 -0.4181 1.00116 334 -0.4019 1.00435 335 -0.3986 1.00549 336 -0.3496 1.03391 337 -0.3134 0.81509 338 -0.2898 0.44457 339 -0.2814 0.30763 340 -0.2680 0.12907 341 -0.2293 -0.03509 342 -0.2240 -0.03242 343 -0.2174 -0.02706 344 -0.2168 -0.02652 345 -0.2080 -0.01845 346 -0.2038 -0.01497 347 -0.1850 -0.00457 348 -0.1840 -0.00426 349 -0.0609 -0.00000 350 -0.0318 -0.00000 351 -0.0270 -0.00000 352 0.0123 -0.00000 353 0.0214 -0.00000 354 0.0374 -0.00000 355 0.0450 -0.00000 356 0.0512 -0.00000 357 0.2465 -0.00000 358 0.3572 -0.00000 359 0.3749 -0.00000 360 0.3772 -0.00000 361 0.4836 -0.00000 362 0.5308 -0.00000 363 0.5487 -0.00000 364 0.5569 -0.00000 365 0.6547 -0.00000 366 1.1924 0.00000 367 1.3050 0.00000 368 1.3132 0.00000 369 1.3829 0.00000 370 1.4941 0.00000 371 1.5885 0.00000 372 1.6370 0.00000 373 1.6803 0.00000 374 1.6827 0.00000 375 1.7732 0.00000 376 1.8773 0.00000 377 2.0015 0.00000 378 2.0140 0.00000 379 2.1501 0.00000 380 2.1822 0.00000 381 2.2003 0.00000 382 2.6635 0.00000 383 2.6852 0.00000 384 2.7032 0.00000 385 2.7347 0.00000 386 2.8840 0.00000 387 3.0109 0.00000 388 3.2251 0.00000 389 3.2268 0.00000 390 3.2630 0.00000 391 3.2873 0.00000 392 3.6910 0.00000 393 3.7304 0.00000 394 3.8152 0.00000 395 3.8837 0.00000 396 3.9575 0.00000 397 4.0032 0.00000 398 4.0315 0.00000 399 4.1492 0.00000 400 4.1694 0.00000 401 4.6219 0.00000 402 4.9368 0.00000 403 4.9592 0.00000 404 4.9806 0.00000 405 5.1233 0.00000 406 5.1644 0.00000 407 5.2096 0.00000 408 5.2887 0.00000 409 5.3467 0.00000 410 5.3814 0.00000 411 5.4207 0.00000 412 5.4635 0.00000 413 5.6276 0.00000 414 5.6654 0.00000 415 5.7002 0.00000 416 5.7745 0.00000 417 5.8445 0.00000 418 5.8711 0.00000 419 5.8886 0.00000 420 5.8950 0.00000 421 5.9005 0.00000 422 5.9098 0.00000 423 5.9604 0.00000 424 6.0027 0.00000 425 6.0324 0.00000 426 6.1544 0.00000 427 6.2594 0.00000 428 6.2961 0.00000 429 6.4403 0.00000 430 6.4807 0.00000 431 6.5212 0.00000 432 6.6143 0.00000 433 6.6375 0.00000 434 6.6645 0.00000 435 6.6908 0.00000 436 6.7039 0.00000 437 6.7126 0.00000 438 6.7500 0.00000 439 6.8135 0.00000 440 6.8289 0.00000 441 6.8490 0.00000 442 6.9093 0.00000 443 6.9634 0.00000 444 7.0956 0.00000 445 7.1623 0.00000 446 7.2512 0.00000 447 7.4065 0.00000 448 7.4303 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4570 1.00000 3 -21.6027 1.00000 4 -20.4656 1.00000 5 -10.3047 1.00000 6 -10.0342 1.00000 7 -9.6715 1.00000 8 -9.6253 1.00000 9 -8.9916 1.00000 10 -8.3841 1.00000 11 -8.3795 1.00000 12 -8.3192 1.00000 13 -7.7124 1.00000 14 -7.6267 1.00000 15 -7.4907 1.00000 16 -7.4885 1.00000 17 -7.3632 1.00000 18 -7.1899 1.00000 19 -7.1767 1.00000 20 -7.1587 1.00000 21 -7.1507 1.00000 22 -7.1462 1.00000 23 -6.9884 1.00000 24 -6.9728 1.00000 25 -6.9205 1.00000 26 -6.8854 1.00000 27 -6.8152 1.00000 28 -6.8105 1.00000 29 -6.7706 1.00000 30 -6.7494 1.00000 31 -6.7419 1.00000 32 -6.6484 1.00000 33 -6.6376 1.00000 34 -6.6059 1.00000 35 -6.5338 1.00000 36 -6.5283 1.00000 37 -6.5191 1.00000 38 -6.4259 1.00000 39 -6.4132 1.00000 40 -6.4089 1.00000 41 -6.3902 1.00000 42 -6.3834 1.00000 43 -6.2878 1.00000 44 -6.2784 1.00000 45 -6.2632 1.00000 46 -6.2269 1.00000 47 -6.1732 1.00000 48 -6.1677 1.00000 49 -6.1542 1.00000 50 -6.1085 1.00000 51 -6.1028 1.00000 52 -6.0933 1.00000 53 -6.0749 1.00000 54 -6.0692 1.00000 55 -6.0552 1.00000 56 -6.0537 1.00000 57 -6.0355 1.00000 58 -6.0262 1.00000 59 -6.0100 1.00000 60 -6.0071 1.00000 61 -6.0017 1.00000 62 -5.9991 1.00000 63 -5.9951 1.00000 64 -5.9912 1.00000 65 -5.9254 1.00000 66 -5.9166 1.00000 67 -5.8688 1.00000 68 -5.8404 1.00000 69 -5.8191 1.00000 70 -5.7775 1.00000 71 -5.7435 1.00000 72 -5.7166 1.00000 73 -5.6680 1.00000 74 -5.6598 1.00000 75 -5.6568 1.00000 76 -5.6156 1.00000 77 -5.5858 1.00000 78 -5.5790 1.00000 79 -5.4653 1.00000 80 -5.4613 1.00000 81 -5.3535 1.00000 82 -5.3493 1.00000 83 -5.2916 1.00000 84 -5.2870 1.00000 85 -5.2559 1.00000 86 -5.2394 1.00000 87 -5.2341 1.00000 88 -5.1401 1.00000 89 -5.1342 1.00000 90 -5.1210 1.00000 91 -5.1141 1.00000 92 -5.0718 1.00000 93 -5.0620 1.00000 94 -5.0460 1.00000 95 -5.0440 1.00000 96 -5.0292 1.00000 97 -4.9500 1.00000 98 -4.9429 1.00000 99 -4.9078 1.00000 100 -4.8844 1.00000 101 -4.8743 1.00000 102 -4.8445 1.00000 103 -4.8264 1.00000 104 -4.8031 1.00000 105 -4.7997 1.00000 106 -4.7852 1.00000 107 -4.7688 1.00000 108 -4.7144 1.00000 109 -4.6786 1.00000 110 -4.6744 1.00000 111 -4.6497 1.00000 112 -4.6386 1.00000 113 -4.6188 1.00000 114 -4.6000 1.00000 115 -4.5632 1.00000 116 -4.5522 1.00000 117 -4.5170 1.00000 118 -4.4254 1.00000 119 -4.4209 1.00000 120 -4.4097 1.00000 121 -4.3832 1.00000 122 -4.3694 1.00000 123 -4.3095 1.00000 124 -4.2965 1.00000 125 -4.2642 1.00000 126 -4.2205 1.00000 127 -4.2149 1.00000 128 -4.2099 1.00000 129 -4.1928 1.00000 130 -4.1845 1.00000 131 -4.1727 1.00000 132 -4.1144 1.00000 133 -4.1086 1.00000 134 -4.1062 1.00000 135 -4.1035 1.00000 136 -4.0864 1.00000 137 -4.0524 1.00000 138 -4.0485 1.00000 139 -4.0352 1.00000 140 -4.0207 1.00000 141 -4.0045 1.00000 142 -3.9852 1.00000 143 -3.9759 1.00000 144 -3.9394 1.00000 145 -3.9220 1.00000 146 -3.9130 1.00000 147 -3.8253 1.00000 148 -3.8167 1.00000 149 -3.8056 1.00000 150 -3.8021 1.00000 151 -3.7923 1.00000 152 -3.7903 1.00000 153 -3.7660 1.00000 154 -3.7272 1.00000 155 -3.7214 1.00000 156 -3.6986 1.00000 157 -3.6781 1.00000 158 -3.6730 1.00000 159 -3.6555 1.00000 160 -3.6478 1.00000 161 -3.6151 1.00000 162 -3.6089 1.00000 163 -3.6038 1.00000 164 -3.5927 1.00000 165 -3.5874 1.00000 166 -3.5773 1.00000 167 -3.5563 1.00000 168 -3.5488 1.00000 169 -3.5419 1.00000 170 -3.4929 1.00000 171 -3.4872 1.00000 172 -3.4660 1.00000 173 -3.4596 1.00000 174 -3.4523 1.00000 175 -3.4447 1.00000 176 -3.4239 1.00000 177 -3.4217 1.00000 178 -3.4064 1.00000 179 -3.4015 1.00000 180 -3.3950 1.00000 181 -3.3415 1.00000 182 -3.3294 1.00000 183 -3.3100 1.00000 184 -3.2963 1.00000 185 -3.2911 1.00000 186 -3.2774 1.00000 187 -3.2713 1.00000 188 -3.2631 1.00000 189 -3.2513 1.00000 190 -3.2466 1.00000 191 -3.2394 1.00000 192 -3.2301 1.00000 193 -3.2224 1.00000 194 -3.2116 1.00000 195 -3.2087 1.00000 196 -3.1967 1.00000 197 -3.1841 1.00000 198 -3.1533 1.00000 199 -3.1383 1.00000 200 -3.0517 1.00000 201 -3.0353 1.00000 202 -3.0287 1.00000 203 -2.9622 1.00000 204 -2.9495 1.00000 205 -2.9444 1.00000 206 -2.9323 1.00000 207 -2.9264 1.00000 208 -2.8988 1.00000 209 -2.8380 1.00000 210 -2.8186 1.00000 211 -2.8144 1.00000 212 -2.8085 1.00000 213 -2.8026 1.00000 214 -2.7399 1.00000 215 -2.6682 1.00000 216 -2.6594 1.00000 217 -2.6527 1.00000 218 -2.6475 1.00000 219 -2.6340 1.00000 220 -2.6073 1.00000 221 -2.4955 1.00000 222 -2.4891 1.00000 223 -2.4839 1.00000 224 -2.4777 1.00000 225 -2.4706 1.00000 226 -2.4669 1.00000 227 -2.4625 1.00000 228 -2.4608 1.00000 229 -2.4578 1.00000 230 -2.4537 1.00000 231 -2.4336 1.00000 232 -2.4156 1.00000 233 -2.3908 1.00000 234 -2.3776 1.00000 235 -2.3686 1.00000 236 -2.3602 1.00000 237 -2.2776 1.00000 238 -2.2725 1.00000 239 -2.2699 1.00000 240 -2.2671 1.00000 241 -2.2201 1.00000 242 -2.2025 1.00000 243 -2.1887 1.00000 244 -2.1361 1.00000 245 -2.0929 1.00000 246 -2.0727 1.00000 247 -2.0682 1.00000 248 -2.0262 1.00000 249 -2.0173 1.00000 250 -1.9961 1.00000 251 -1.9923 1.00000 252 -1.9027 1.00000 253 -1.8984 1.00000 254 -1.8956 1.00000 255 -1.8761 1.00000 256 -1.8163 1.00000 257 -1.8112 1.00000 258 -1.8030 1.00000 259 -1.7074 1.00000 260 -1.7016 1.00000 261 -1.6907 1.00000 262 -1.6792 1.00000 263 -1.6694 1.00000 264 -1.6577 1.00000 265 -1.6539 1.00000 266 -1.6163 1.00000 267 -1.6132 1.00000 268 -1.5251 1.00000 269 -1.5100 1.00000 270 -1.4989 1.00000 271 -1.4959 1.00000 272 -1.4877 1.00000 273 -1.4792 1.00000 274 -1.4362 1.00000 275 -1.4301 1.00000 276 -1.4141 1.00000 277 -1.4070 1.00000 278 -1.4004 1.00000 279 -1.3938 1.00000 280 -1.3909 1.00000 281 -1.3723 1.00000 282 -1.3585 1.00000 283 -1.3547 1.00000 284 -1.3275 1.00000 285 -1.3057 1.00000 286 -1.2936 1.00000 287 -1.2813 1.00000 288 -1.2456 1.00000 289 -1.2218 1.00000 290 -1.2057 1.00000 291 -1.2014 1.00000 292 -1.1496 1.00000 293 -1.1430 1.00000 294 -1.1378 1.00000 295 -1.1366 1.00000 296 -1.1148 1.00000 297 -1.0846 1.00000 298 -0.9812 1.00000 299 -0.9681 1.00000 300 -0.9425 1.00000 301 -0.9307 1.00000 302 -0.9160 1.00000 303 -0.9136 1.00000 304 -0.8951 1.00000 305 -0.8693 1.00000 306 -0.8465 1.00000 307 -0.8129 1.00000 308 -0.8032 1.00000 309 -0.7816 1.00000 310 -0.7422 1.00000 311 -0.7295 1.00000 312 -0.7285 1.00000 313 -0.7063 1.00000 314 -0.6792 1.00000 315 -0.6621 1.00000 316 -0.6564 1.00000 317 -0.6132 1.00000 318 -0.6094 1.00000 319 -0.6007 1.00000 320 -0.5967 1.00000 321 -0.5496 1.00000 322 -0.5437 1.00000 323 -0.5108 1.00000 324 -0.5048 1.00000 325 -0.4832 1.00000 326 -0.4790 1.00000 327 -0.4726 1.00000 328 -0.4694 1.00000 329 -0.4613 1.00001 330 -0.4314 1.00032 331 -0.4275 1.00048 332 -0.4213 1.00086 333 -0.4183 1.00113 334 -0.4006 1.00476 335 -0.3954 1.00685 336 -0.3484 1.03297 337 -0.3109 0.78149 338 -0.2875 0.40623 339 -0.2797 0.28221 340 -0.2661 0.10903 341 -0.2283 -0.03477 342 -0.2232 -0.03187 343 -0.2167 -0.02642 344 -0.2146 -0.02451 345 -0.2090 -0.01932 346 -0.2030 -0.01436 347 -0.1858 -0.00487 348 -0.1831 -0.00399 349 -0.0603 -0.00000 350 -0.0318 -0.00000 351 -0.0277 -0.00000 352 0.0097 -0.00000 353 0.0194 -0.00000 354 0.0357 -0.00000 355 0.0446 -0.00000 356 0.0504 -0.00000 357 0.2498 -0.00000 358 0.3578 -0.00000 359 0.3743 -0.00000 360 0.3775 -0.00000 361 0.4818 -0.00000 362 0.5316 -0.00000 363 0.5478 -0.00000 364 0.5596 -0.00000 365 0.6560 -0.00000 366 1.1898 0.00000 367 1.3053 0.00000 368 1.3135 0.00000 369 1.3882 0.00000 370 1.4893 0.00000 371 1.5867 0.00000 372 1.6329 0.00000 373 1.6805 0.00000 374 1.6824 0.00000 375 1.7707 0.00000 376 1.8842 0.00000 377 2.0021 0.00000 378 2.0104 0.00000 379 2.1482 0.00000 380 2.1846 0.00000 381 2.1962 0.00000 382 2.6648 0.00000 383 2.6887 0.00000 384 2.6944 0.00000 385 2.7402 0.00000 386 2.8908 0.00000 387 2.9897 0.00000 388 3.2256 0.00000 389 3.2271 0.00000 390 3.2621 0.00000 391 3.2901 0.00000 392 3.6847 0.00000 393 3.7295 0.00000 394 3.8458 0.00000 395 3.8799 0.00000 396 3.9419 0.00000 397 4.0023 0.00000 398 4.0471 0.00000 399 4.1516 0.00000 400 4.1655 0.00000 401 4.5878 0.00000 402 4.9537 0.00000 403 4.9589 0.00000 404 5.0145 0.00000 405 5.1128 0.00000 406 5.1510 0.00000 407 5.1661 0.00000 408 5.3099 0.00000 409 5.3662 0.00000 410 5.4011 0.00000 411 5.4359 0.00000 412 5.4613 0.00000 413 5.6294 0.00000 414 5.6527 0.00000 415 5.7181 0.00000 416 5.7711 0.00000 417 5.8414 0.00000 418 5.8826 0.00000 419 5.8909 0.00000 420 5.8987 0.00000 421 5.9063 0.00000 422 5.9237 0.00000 423 5.9600 0.00000 424 6.0081 0.00000 425 6.0348 0.00000 426 6.1190 0.00000 427 6.2348 0.00000 428 6.3135 0.00000 429 6.4022 0.00000 430 6.4498 0.00000 431 6.5369 0.00000 432 6.5493 0.00000 433 6.6400 0.00000 434 6.6701 0.00000 435 6.6844 0.00000 436 6.6994 0.00000 437 6.7370 0.00000 438 6.7629 0.00000 439 6.8049 0.00000 440 6.8299 0.00000 441 6.8747 0.00000 442 6.8945 0.00000 443 6.9762 0.00000 444 7.1264 0.00000 445 7.1788 0.00000 446 7.2718 0.00000 447 7.3646 0.00000 448 7.4157 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0730 1.00000 2 -22.4570 1.00000 3 -21.6027 1.00000 4 -20.4656 1.00000 5 -10.3048 1.00000 6 -10.0343 1.00000 7 -9.6717 1.00000 8 -9.6253 1.00000 9 -8.9921 1.00000 10 -8.3816 1.00000 11 -8.3800 1.00000 12 -8.3197 1.00000 13 -7.7195 1.00000 14 -7.6170 1.00000 15 -7.4919 1.00000 16 -7.4865 1.00000 17 -7.3640 1.00000 18 -7.1910 1.00000 19 -7.1780 1.00000 20 -7.1580 1.00000 21 -7.1544 1.00000 22 -7.1457 1.00000 23 -6.9969 1.00000 24 -6.9698 1.00000 25 -6.9202 1.00000 26 -6.8841 1.00000 27 -6.8136 1.00000 28 -6.8124 1.00000 29 -6.7713 1.00000 30 -6.7478 1.00000 31 -6.7386 1.00000 32 -6.6490 1.00000 33 -6.6397 1.00000 34 -6.6045 1.00000 35 -6.5312 1.00000 36 -6.5291 1.00000 37 -6.5175 1.00000 38 -6.4213 1.00000 39 -6.4143 1.00000 40 -6.4113 1.00000 41 -6.3910 1.00000 42 -6.3881 1.00000 43 -6.2844 1.00000 44 -6.2815 1.00000 45 -6.2623 1.00000 46 -6.2259 1.00000 47 -6.1788 1.00000 48 -6.1668 1.00000 49 -6.1533 1.00000 50 -6.1031 1.00000 51 -6.0996 1.00000 52 -6.0919 1.00000 53 -6.0729 1.00000 54 -6.0676 1.00000 55 -6.0553 1.00000 56 -6.0533 1.00000 57 -6.0289 1.00000 58 -6.0264 1.00000 59 -6.0137 1.00000 60 -6.0090 1.00000 61 -6.0037 1.00000 62 -5.9981 1.00000 63 -5.9959 1.00000 64 -5.9940 1.00000 65 -5.9224 1.00000 66 -5.9193 1.00000 67 -5.8644 1.00000 68 -5.8392 1.00000 69 -5.8208 1.00000 70 -5.7805 1.00000 71 -5.7445 1.00000 72 -5.7139 1.00000 73 -5.6669 1.00000 74 -5.6600 1.00000 75 -5.6568 1.00000 76 -5.6144 1.00000 77 -5.5875 1.00000 78 -5.5805 1.00000 79 -5.4616 1.00000 80 -5.4597 1.00000 81 -5.3532 1.00000 82 -5.3476 1.00000 83 -5.3062 1.00000 84 -5.2909 1.00000 85 -5.2571 1.00000 86 -5.2401 1.00000 87 -5.2263 1.00000 88 -5.1455 1.00000 89 -5.1336 1.00000 90 -5.1229 1.00000 91 -5.1183 1.00000 92 -5.0769 1.00000 93 -5.0645 1.00000 94 -5.0510 1.00000 95 -5.0422 1.00000 96 -5.0070 1.00000 97 -4.9658 1.00000 98 -4.9471 1.00000 99 -4.9112 1.00000 100 -4.8858 1.00000 101 -4.8435 1.00000 102 -4.8353 1.00000 103 -4.8270 1.00000 104 -4.8016 1.00000 105 -4.7977 1.00000 106 -4.7780 1.00000 107 -4.7695 1.00000 108 -4.7360 1.00000 109 -4.6811 1.00000 110 -4.6718 1.00000 111 -4.6511 1.00000 112 -4.6483 1.00000 113 -4.6188 1.00000 114 -4.5991 1.00000 115 -4.5634 1.00000 116 -4.5465 1.00000 117 -4.5091 1.00000 118 -4.4300 1.00000 119 -4.4236 1.00000 120 -4.4189 1.00000 121 -4.3809 1.00000 122 -4.3694 1.00000 123 -4.3082 1.00000 124 -4.2934 1.00000 125 -4.2536 1.00000 126 -4.2213 1.00000 127 -4.2124 1.00000 128 -4.2072 1.00000 129 -4.1948 1.00000 130 -4.1863 1.00000 131 -4.1696 1.00000 132 -4.1100 1.00000 133 -4.1084 1.00000 134 -4.1004 1.00000 135 -4.0978 1.00000 136 -4.0917 1.00000 137 -4.0469 1.00000 138 -4.0436 1.00000 139 -4.0384 1.00000 140 -4.0237 1.00000 141 -4.0101 1.00000 142 -3.9894 1.00000 143 -3.9838 1.00000 144 -3.9492 1.00000 145 -3.9296 1.00000 146 -3.9096 1.00000 147 -3.8253 1.00000 148 -3.8130 1.00000 149 -3.8066 1.00000 150 -3.8002 1.00000 151 -3.7911 1.00000 152 -3.7883 1.00000 153 -3.7663 1.00000 154 -3.7205 1.00000 155 -3.7183 1.00000 156 -3.6986 1.00000 157 -3.6825 1.00000 158 -3.6784 1.00000 159 -3.6548 1.00000 160 -3.6454 1.00000 161 -3.6199 1.00000 162 -3.6114 1.00000 163 -3.6066 1.00000 164 -3.5955 1.00000 165 -3.5891 1.00000 166 -3.5814 1.00000 167 -3.5648 1.00000 168 -3.5531 1.00000 169 -3.5420 1.00000 170 -3.4964 1.00000 171 -3.4910 1.00000 172 -3.4697 1.00000 173 -3.4608 1.00000 174 -3.4515 1.00000 175 -3.4427 1.00000 176 -3.4294 1.00000 177 -3.4241 1.00000 178 -3.4093 1.00000 179 -3.4025 1.00000 180 -3.3945 1.00000 181 -3.3416 1.00000 182 -3.3328 1.00000 183 -3.3113 1.00000 184 -3.2923 1.00000 185 -3.2886 1.00000 186 -3.2768 1.00000 187 -3.2705 1.00000 188 -3.2534 1.00000 189 -3.2493 1.00000 190 -3.2441 1.00000 191 -3.2371 1.00000 192 -3.2269 1.00000 193 -3.2161 1.00000 194 -3.2095 1.00000 195 -3.1989 1.00000 196 -3.1947 1.00000 197 -3.1839 1.00000 198 -3.1607 1.00000 199 -3.1378 1.00000 200 -3.0418 1.00000 201 -3.0395 1.00000 202 -3.0241 1.00000 203 -2.9608 1.00000 204 -2.9531 1.00000 205 -2.9459 1.00000 206 -2.9296 1.00000 207 -2.9221 1.00000 208 -2.9086 1.00000 209 -2.8399 1.00000 210 -2.8214 1.00000 211 -2.8180 1.00000 212 -2.8135 1.00000 213 -2.8003 1.00000 214 -2.7403 1.00000 215 -2.6671 1.00000 216 -2.6621 1.00000 217 -2.6523 1.00000 218 -2.6464 1.00000 219 -2.6404 1.00000 220 -2.5959 1.00000 221 -2.5015 1.00000 222 -2.4897 1.00000 223 -2.4790 1.00000 224 -2.4754 1.00000 225 -2.4692 1.00000 226 -2.4654 1.00000 227 -2.4636 1.00000 228 -2.4610 1.00000 229 -2.4559 1.00000 230 -2.4533 1.00000 231 -2.4304 1.00000 232 -2.4167 1.00000 233 -2.3865 1.00000 234 -2.3766 1.00000 235 -2.3670 1.00000 236 -2.3583 1.00000 237 -2.2818 1.00000 238 -2.2752 1.00000 239 -2.2690 1.00000 240 -2.2657 1.00000 241 -2.2207 1.00000 242 -2.1977 1.00000 243 -2.1906 1.00000 244 -2.1379 1.00000 245 -2.0947 1.00000 246 -2.0727 1.00000 247 -2.0646 1.00000 248 -2.0181 1.00000 249 -2.0155 1.00000 250 -2.0031 1.00000 251 -1.9909 1.00000 252 -1.9034 1.00000 253 -1.9018 1.00000 254 -1.8920 1.00000 255 -1.8745 1.00000 256 -1.8182 1.00000 257 -1.8106 1.00000 258 -1.7995 1.00000 259 -1.7128 1.00000 260 -1.7020 1.00000 261 -1.6958 1.00000 262 -1.6760 1.00000 263 -1.6728 1.00000 264 -1.6559 1.00000 265 -1.6534 1.00000 266 -1.6163 1.00000 267 -1.6105 1.00000 268 -1.5199 1.00000 269 -1.5134 1.00000 270 -1.5049 1.00000 271 -1.4946 1.00000 272 -1.4907 1.00000 273 -1.4841 1.00000 274 -1.4338 1.00000 275 -1.4289 1.00000 276 -1.4132 1.00000 277 -1.4013 1.00000 278 -1.4007 1.00000 279 -1.3943 1.00000 280 -1.3897 1.00000 281 -1.3682 1.00000 282 -1.3600 1.00000 283 -1.3550 1.00000 284 -1.3272 1.00000 285 -1.3057 1.00000 286 -1.2928 1.00000 287 -1.2810 1.00000 288 -1.2460 1.00000 289 -1.2280 1.00000 290 -1.2047 1.00000 291 -1.2024 1.00000 292 -1.1496 1.00000 293 -1.1422 1.00000 294 -1.1376 1.00000 295 -1.1350 1.00000 296 -1.1148 1.00000 297 -1.0832 1.00000 298 -0.9808 1.00000 299 -0.9690 1.00000 300 -0.9488 1.00000 301 -0.9294 1.00000 302 -0.9164 1.00000 303 -0.9137 1.00000 304 -0.8872 1.00000 305 -0.8685 1.00000 306 -0.8488 1.00000 307 -0.8126 1.00000 308 -0.8010 1.00000 309 -0.7814 1.00000 310 -0.7421 1.00000 311 -0.7287 1.00000 312 -0.7282 1.00000 313 -0.7076 1.00000 314 -0.6799 1.00000 315 -0.6621 1.00000 316 -0.6594 1.00000 317 -0.6115 1.00000 318 -0.6078 1.00000 319 -0.6038 1.00000 320 -0.5979 1.00000 321 -0.5497 1.00000 322 -0.5444 1.00000 323 -0.5120 1.00000 324 -0.5030 1.00000 325 -0.4879 1.00000 326 -0.4800 1.00000 327 -0.4760 1.00000 328 -0.4677 1.00000 329 -0.4592 1.00001 330 -0.4306 1.00035 331 -0.4261 1.00055 332 -0.4198 1.00099 333 -0.4182 1.00115 334 -0.4000 1.00498 335 -0.3953 1.00690 336 -0.3509 1.03466 337 -0.3071 0.72750 338 -0.2854 0.37107 339 -0.2746 0.21014 340 -0.2682 0.13145 341 -0.2267 -0.03406 342 -0.2186 -0.02809 343 -0.2152 -0.02507 344 -0.2129 -0.02287 345 -0.2063 -0.01700 346 -0.1992 -0.01167 347 -0.1858 -0.00486 348 -0.1825 -0.00382 349 -0.0568 -0.00000 350 -0.0319 -0.00000 351 -0.0208 -0.00000 352 0.0024 -0.00000 353 0.0163 -0.00000 354 0.0311 -0.00000 355 0.0443 -0.00000 356 0.0457 -0.00000 357 0.2480 -0.00000 358 0.3630 -0.00000 359 0.3752 -0.00000 360 0.3771 -0.00000 361 0.4780 -0.00000 362 0.5257 -0.00000 363 0.5484 -0.00000 364 0.5582 -0.00000 365 0.6543 -0.00000 366 1.1917 0.00000 367 1.3097 0.00000 368 1.3132 0.00000 369 1.3786 0.00000 370 1.4864 0.00000 371 1.5833 0.00000 372 1.6413 0.00000 373 1.6794 0.00000 374 1.6821 0.00000 375 1.7670 0.00000 376 1.8941 0.00000 377 2.0007 0.00000 378 2.0063 0.00000 379 2.1465 0.00000 380 2.1877 0.00000 381 2.1905 0.00000 382 2.6650 0.00000 383 2.6845 0.00000 384 2.7016 0.00000 385 2.7339 0.00000 386 2.8730 0.00000 387 3.0116 0.00000 388 3.2261 0.00000 389 3.2289 0.00000 390 3.2581 0.00000 391 3.2884 0.00000 392 3.6861 0.00000 393 3.7439 0.00000 394 3.8154 0.00000 395 3.8668 0.00000 396 3.9657 0.00000 397 4.0010 0.00000 398 4.0293 0.00000 399 4.1470 0.00000 400 4.1793 0.00000 401 4.6095 0.00000 402 4.9403 0.00000 403 4.9608 0.00000 404 4.9908 0.00000 405 5.1195 0.00000 406 5.1624 0.00000 407 5.2121 0.00000 408 5.3117 0.00000 409 5.3649 0.00000 410 5.3999 0.00000 411 5.4210 0.00000 412 5.4740 0.00000 413 5.6264 0.00000 414 5.6675 0.00000 415 5.6981 0.00000 416 5.7458 0.00000 417 5.8290 0.00000 418 5.8710 0.00000 419 5.8880 0.00000 420 5.8981 0.00000 421 5.9083 0.00000 422 5.9173 0.00000 423 5.9411 0.00000 424 5.9766 0.00000 425 6.0288 0.00000 426 6.1215 0.00000 427 6.2329 0.00000 428 6.3463 0.00000 429 6.3835 0.00000 430 6.4775 0.00000 431 6.5288 0.00000 432 6.5890 0.00000 433 6.6328 0.00000 434 6.6497 0.00000 435 6.6889 0.00000 436 6.7047 0.00000 437 6.7118 0.00000 438 6.7903 0.00000 439 6.8164 0.00000 440 6.8325 0.00000 441 6.8481 0.00000 442 6.9211 0.00000 443 7.0088 0.00000 444 7.1713 0.00000 445 7.1766 0.00000 446 7.2728 0.00000 447 7.3985 0.00000 448 7.4122 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0731 1.00000 2 -22.4571 1.00000 3 -21.6028 1.00000 4 -20.4657 1.00000 5 -10.3047 1.00000 6 -10.0343 1.00000 7 -9.6264 1.00000 8 -9.2102 1.00000 9 -9.2076 1.00000 10 -9.2011 1.00000 11 -7.9080 1.00000 12 -7.8702 1.00000 13 -7.8650 1.00000 14 -7.6289 1.00000 15 -7.5148 1.00000 16 -7.5052 1.00000 17 -7.4998 1.00000 18 -7.0760 1.00000 19 -7.0381 1.00000 20 -7.0351 1.00000 21 -7.0309 1.00000 22 -7.0265 1.00000 23 -7.0195 1.00000 24 -6.9072 1.00000 25 -6.7469 1.00000 26 -6.7448 1.00000 27 -6.7397 1.00000 28 -6.7380 1.00000 29 -6.7325 1.00000 30 -6.7161 1.00000 31 -6.6744 1.00000 32 -6.6689 1.00000 33 -6.6676 1.00000 34 -6.6658 1.00000 35 -6.6617 1.00000 36 -6.6565 1.00000 37 -6.5319 1.00000 38 -6.5273 1.00000 39 -6.5243 1.00000 40 -6.5217 1.00000 41 -6.5154 1.00000 42 -6.5070 1.00000 43 -6.4723 1.00000 44 -6.4694 1.00000 45 -6.4611 1.00000 46 -6.2348 1.00000 47 -6.2281 1.00000 48 -6.2233 1.00000 49 -6.2211 1.00000 50 -6.2159 1.00000 51 -6.2101 1.00000 52 -6.1625 1.00000 53 -6.1077 1.00000 54 -6.0966 1.00000 55 -6.0901 1.00000 56 -6.0858 1.00000 57 -6.0394 1.00000 58 -6.0309 1.00000 59 -6.0294 1.00000 60 -6.0272 1.00000 61 -6.0265 1.00000 62 -6.0252 1.00000 63 -5.8329 1.00000 64 -5.7515 1.00000 65 -5.7421 1.00000 66 -5.7296 1.00000 67 -5.7245 1.00000 68 -5.7229 1.00000 69 -5.7210 1.00000 70 -5.7169 1.00000 71 -5.7149 1.00000 72 -5.6978 1.00000 73 -5.6800 1.00000 74 -5.6760 1.00000 75 -5.6430 1.00000 76 -5.5948 1.00000 77 -5.5928 1.00000 78 -5.5870 1.00000 79 -5.5727 1.00000 80 -5.5697 1.00000 81 -5.5637 1.00000 82 -5.4648 1.00000 83 -5.4615 1.00000 84 -5.4425 1.00000 85 -5.2526 1.00000 86 -5.2387 1.00000 87 -5.2322 1.00000 88 -5.1592 1.00000 89 -5.1156 1.00000 90 -5.1111 1.00000 91 -5.1083 1.00000 92 -5.1069 1.00000 93 -5.1032 1.00000 94 -5.0996 1.00000 95 -5.0941 1.00000 96 -5.0859 1.00000 97 -5.0787 1.00000 98 -5.0577 1.00000 99 -4.9639 1.00000 100 -4.9568 1.00000 101 -4.9545 1.00000 102 -4.8697 1.00000 103 -4.8410 1.00000 104 -4.7712 1.00000 105 -4.7647 1.00000 106 -4.7618 1.00000 107 -4.7505 1.00000 108 -4.7422 1.00000 109 -4.7369 1.00000 110 -4.6955 1.00000 111 -4.6039 1.00000 112 -4.6018 1.00000 113 -4.5827 1.00000 114 -4.4838 1.00000 115 -4.4796 1.00000 116 -4.4607 1.00000 117 -4.3841 1.00000 118 -4.3803 1.00000 119 -4.3789 1.00000 120 -4.3751 1.00000 121 -4.3746 1.00000 122 -4.3698 1.00000 123 -4.3685 1.00000 124 -4.3658 1.00000 125 -4.3600 1.00000 126 -4.3567 1.00000 127 -4.3549 1.00000 128 -4.3373 1.00000 129 -4.2492 1.00000 130 -4.1002 1.00000 131 -4.0775 1.00000 132 -4.0718 1.00000 133 -4.0525 1.00000 134 -4.0507 1.00000 135 -4.0431 1.00000 136 -4.0381 1.00000 137 -4.0324 1.00000 138 -4.0141 1.00000 139 -3.9969 1.00000 140 -3.9814 1.00000 141 -3.9069 1.00000 142 -3.9029 1.00000 143 -3.8943 1.00000 144 -3.8913 1.00000 145 -3.8846 1.00000 146 -3.8822 1.00000 147 -3.8111 1.00000 148 -3.8068 1.00000 149 -3.8030 1.00000 150 -3.8012 1.00000 151 -3.8001 1.00000 152 -3.7979 1.00000 153 -3.7907 1.00000 154 -3.7762 1.00000 155 -3.7675 1.00000 156 -3.7362 1.00000 157 -3.7270 1.00000 158 -3.7218 1.00000 159 -3.7207 1.00000 160 -3.7060 1.00000 161 -3.7006 1.00000 162 -3.6620 1.00000 163 -3.6509 1.00000 164 -3.6388 1.00000 165 -3.5821 1.00000 166 -3.5790 1.00000 167 -3.5406 1.00000 168 -3.5186 1.00000 169 -3.5149 1.00000 170 -3.5107 1.00000 171 -3.5095 1.00000 172 -3.5035 1.00000 173 -3.4997 1.00000 174 -3.4972 1.00000 175 -3.4931 1.00000 176 -3.4856 1.00000 177 -3.4720 1.00000 178 -3.4687 1.00000 179 -3.4549 1.00000 180 -3.4182 1.00000 181 -3.4146 1.00000 182 -3.4126 1.00000 183 -3.3668 1.00000 184 -3.3611 1.00000 185 -3.3494 1.00000 186 -3.3350 1.00000 187 -3.3322 1.00000 188 -3.3185 1.00000 189 -3.2782 1.00000 190 -3.2706 1.00000 191 -3.2401 1.00000 192 -3.2005 1.00000 193 -3.1950 1.00000 194 -3.1797 1.00000 195 -3.1734 1.00000 196 -3.1625 1.00000 197 -3.0781 1.00000 198 -3.0739 1.00000 199 -3.0709 1.00000 200 -3.0652 1.00000 201 -3.0584 1.00000 202 -3.0387 1.00000 203 -3.0032 1.00000 204 -2.9929 1.00000 205 -2.9673 1.00000 206 -2.9186 1.00000 207 -2.8963 1.00000 208 -2.8920 1.00000 209 -2.8010 1.00000 210 -2.7757 1.00000 211 -2.7712 1.00000 212 -2.7409 1.00000 213 -2.5238 1.00000 214 -2.5142 1.00000 215 -2.5016 1.00000 216 -2.4525 1.00000 217 -2.4453 1.00000 218 -2.4433 1.00000 219 -2.4366 1.00000 220 -2.4322 1.00000 221 -2.4271 1.00000 222 -2.4016 1.00000 223 -2.3951 1.00000 224 -2.3854 1.00000 225 -2.3498 1.00000 226 -2.3401 1.00000 227 -2.3266 1.00000 228 -2.3109 1.00000 229 -2.3018 1.00000 230 -2.2922 1.00000 231 -2.2827 1.00000 232 -2.2787 1.00000 233 -2.2716 1.00000 234 -2.2608 1.00000 235 -2.2542 1.00000 236 -2.2416 1.00000 237 -2.2369 1.00000 238 -2.1709 1.00000 239 -2.1613 1.00000 240 -2.1530 1.00000 241 -2.1441 1.00000 242 -2.1427 1.00000 243 -2.1398 1.00000 244 -2.1280 1.00000 245 -2.1171 1.00000 246 -2.0768 1.00000 247 -2.0186 1.00000 248 -2.0154 1.00000 249 -2.0072 1.00000 250 -2.0021 1.00000 251 -1.9991 1.00000 252 -1.9886 1.00000 253 -1.9784 1.00000 254 -1.9532 1.00000 255 -1.9492 1.00000 256 -1.9440 1.00000 257 -1.9298 1.00000 258 -1.9087 1.00000 259 -1.9047 1.00000 260 -1.8987 1.00000 261 -1.7901 1.00000 262 -1.6761 1.00000 263 -1.6590 1.00000 264 -1.6249 1.00000 265 -1.5618 1.00000 266 -1.5555 1.00000 267 -1.5511 1.00000 268 -1.5104 1.00000 269 -1.5021 1.00000 270 -1.4974 1.00000 271 -1.4947 1.00000 272 -1.4909 1.00000 273 -1.4673 1.00000 274 -1.4016 1.00000 275 -1.3970 1.00000 276 -1.3801 1.00000 277 -1.2956 1.00000 278 -1.2865 1.00000 279 -1.2804 1.00000 280 -1.2757 1.00000 281 -1.2715 1.00000 282 -1.2665 1.00000 283 -1.2618 1.00000 284 -1.2566 1.00000 285 -1.2313 1.00000 286 -1.1759 1.00000 287 -1.1535 1.00000 288 -1.1436 1.00000 289 -1.1308 1.00000 290 -1.1273 1.00000 291 -1.1205 1.00000 292 -1.1158 1.00000 293 -1.1065 1.00000 294 -1.1051 1.00000 295 -1.1019 1.00000 296 -1.0979 1.00000 297 -1.0784 1.00000 298 -1.0699 1.00000 299 -1.0683 1.00000 300 -1.0620 1.00000 301 -1.0199 1.00000 302 -1.0099 1.00000 303 -0.9789 1.00000 304 -0.9046 1.00000 305 -0.8365 1.00000 306 -0.8281 1.00000 307 -0.8182 1.00000 308 -0.8085 1.00000 309 -0.8047 1.00000 310 -0.7586 1.00000 311 -0.7159 1.00000 312 -0.7094 1.00000 313 -0.7001 1.00000 314 -0.6408 1.00000 315 -0.6297 1.00000 316 -0.6274 1.00000 317 -0.6235 1.00000 318 -0.6188 1.00000 319 -0.6002 1.00000 320 -0.5970 1.00000 321 -0.5903 1.00000 322 -0.5728 1.00000 323 -0.5367 1.00000 324 -0.5291 1.00000 325 -0.5248 1.00000 326 -0.5210 1.00000 327 -0.5138 1.00000 328 -0.5054 1.00000 329 -0.4954 1.00000 330 -0.4888 1.00000 331 -0.4785 1.00000 332 -0.4737 1.00000 333 -0.4710 1.00000 334 -0.4679 1.00000 335 -0.4651 1.00001 336 -0.4574 1.00002 337 -0.4537 1.00003 338 -0.4508 1.00004 339 -0.4485 1.00005 340 -0.4261 1.00055 341 -0.4184 1.00112 342 -0.4137 1.00170 343 -0.3033 0.66853 344 -0.1892 -0.00617 345 -0.1821 -0.00370 346 -0.1795 -0.00301 347 -0.1728 -0.00175 348 -0.1696 -0.00132 349 -0.1511 -0.00022 350 -0.1272 -0.00001 351 -0.1258 -0.00001 352 -0.0902 -0.00000 353 0.1423 -0.00000 354 0.1452 -0.00000 355 0.1597 -0.00000 356 0.1636 -0.00000 357 0.1647 -0.00000 358 0.1710 -0.00000 359 0.3678 -0.00000 360 0.3773 -0.00000 361 0.3858 -0.00000 362 0.3899 -0.00000 363 0.3938 -0.00000 364 0.3948 -0.00000 365 0.4991 -0.00000 366 0.5175 -0.00000 367 0.5857 -0.00000 368 0.9064 -0.00000 369 0.9241 -0.00000 370 1.0319 -0.00000 371 1.4146 0.00000 372 1.4261 0.00000 373 1.4350 0.00000 374 1.4460 0.00000 375 1.4492 0.00000 376 1.5996 0.00000 377 2.1122 0.00000 378 2.4450 0.00000 379 2.4732 0.00000 380 2.5193 0.00000 381 2.5984 0.00000 382 2.6278 0.00000 383 2.7584 0.00000 384 2.9965 0.00000 385 3.0003 0.00000 386 3.0022 0.00000 387 3.4667 0.00000 388 3.4710 0.00000 389 3.4792 0.00000 390 3.6874 0.00000 391 3.6971 0.00000 392 3.7164 0.00000 393 3.7381 0.00000 394 3.7448 0.00000 395 3.8806 0.00000 396 3.9313 0.00000 397 3.9409 0.00000 398 3.9518 0.00000 399 4.3418 0.00000 400 4.3503 0.00000 401 4.3609 0.00000 402 4.5940 0.00000 403 4.6266 0.00000 404 4.6472 0.00000 405 4.6664 0.00000 406 4.8585 0.00000 407 5.0462 0.00000 408 5.2060 0.00000 409 5.2921 0.00000 410 5.3325 0.00000 411 5.4337 0.00000 412 5.6020 0.00000 413 5.7219 0.00000 414 5.7562 0.00000 415 5.7671 0.00000 416 5.7737 0.00000 417 5.8198 0.00000 418 5.8692 0.00000 419 5.9077 0.00000 420 5.9373 0.00000 421 5.9884 0.00000 422 6.0897 0.00000 423 6.1568 0.00000 424 6.2074 0.00000 425 6.3138 0.00000 426 6.3471 0.00000 427 6.3756 0.00000 428 6.4150 0.00000 429 6.4208 0.00000 430 6.4681 0.00000 431 6.4925 0.00000 432 6.5306 0.00000 433 6.5438 0.00000 434 6.5674 0.00000 435 6.5934 0.00000 436 6.6646 0.00000 437 6.7261 0.00000 438 6.7740 0.00000 439 6.8782 0.00000 440 6.9019 0.00000 441 6.9368 0.00000 442 7.0088 0.00000 443 7.4588 0.00000 444 7.5906 0.00000 445 7.6636 0.00000 446 7.7950 0.00000 447 7.9855 0.00000 448 8.0683 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 -6.730 0.000 -0.001 -0.012 0.000 -6.825 0.000 -0.001 0.000 -6.615 -0.000 0.001 -0.012 0.000 -6.714 -0.000 -0.001 -0.000 -6.606 -0.000 0.001 -0.001 -0.000 -6.706 -0.012 0.001 -0.000 -6.617 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.730 0.000 -0.012 0.001 -6.825 0.000 -0.001 -0.012 0.000 -6.905 0.000 -0.001 0.000 -6.714 -0.000 0.001 -0.012 0.000 -6.797 -0.000 -0.001 -0.000 -6.706 -0.000 0.001 -0.001 -0.000 -6.789 -0.012 0.001 -0.000 -6.716 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.825 0.000 -0.011 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -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 -0.005 -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 -6.730 0.000 -0.001 -0.012 0.000 -6.825 0.000 -0.001 0.000 -6.615 -0.000 0.001 -0.012 0.000 -6.714 -0.000 -0.001 -0.000 -6.606 -0.000 0.001 -0.001 -0.000 -6.706 -0.012 0.001 -0.000 -6.617 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.730 0.000 -0.012 0.001 -6.825 0.000 -0.001 -0.012 0.000 -6.905 0.000 -0.001 0.000 -6.714 -0.000 0.001 -0.012 0.000 -6.797 -0.000 -0.001 -0.000 -6.706 -0.000 0.001 -0.001 -0.000 -6.789 -0.012 0.001 -0.000 -6.716 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.825 0.000 -0.011 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -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 -0.005 -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 3.198 0.005 -0.005 -0.243 0.003 -2.157 -0.004 0.004 0.055 -0.002 0.002 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.045 -0.003 0.010 -0.241 -0.004 -2.258 0.002 -0.007 0.062 0.000 0.000 -0.276 0.001 0.000 0.017 -0.005 -0.003 4.413 -0.003 0.005 0.004 0.002 -2.829 0.002 -0.003 0.837 -0.136 -0.000 -0.341 0.001 -0.000 -0.243 0.010 -0.003 4.025 0.007 0.064 -0.007 0.002 -2.245 -0.005 -0.002 -0.000 0.000 0.000 -0.276 0.000 0.003 -0.241 0.005 0.007 3.197 -0.002 0.053 -0.003 -0.005 -2.158 -0.001 0.001 -0.051 -0.001 0.000 0.003 -2.157 -0.004 0.004 0.064 -0.002 2.752 0.003 -0.002 0.072 0.002 -0.000 -0.000 -0.000 -0.000 0.051 -0.000 -0.004 -2.258 0.002 -0.007 0.053 0.003 2.298 -0.002 0.005 0.074 -0.000 0.000 0.262 -0.001 -0.000 -0.018 0.004 0.002 -2.829 0.002 -0.003 -0.002 -0.002 3.024 -0.001 0.002 -0.724 0.093 -0.000 0.394 -0.000 0.000 0.055 -0.007 0.002 -2.245 -0.005 0.072 0.005 -0.001 2.290 0.004 0.002 -0.000 -0.000 0.000 0.262 0.000 -0.002 0.062 -0.003 -0.005 -2.158 0.002 0.074 0.002 0.004 2.753 0.000 0.000 0.051 0.000 -0.000 -0.003 0.002 0.000 0.837 -0.002 -0.001 -0.000 -0.000 -0.724 0.002 0.000 2.334 -0.476 0.000 0.195 0.000 -0.000 -0.001 0.000 -0.136 -0.000 0.001 -0.000 0.000 0.093 -0.000 0.000 -0.476 0.120 -0.000 -0.070 0.000 0.000 0.000 -0.276 -0.000 0.000 -0.051 -0.000 0.262 -0.000 -0.000 0.051 0.000 -0.000 0.281 0.000 -0.000 -0.015 0.000 0.001 -0.341 0.000 -0.001 -0.000 -0.001 0.394 0.000 0.000 0.195 -0.070 0.000 0.157 -0.000 0.000 -0.052 0.000 0.001 -0.276 0.000 0.051 -0.000 -0.000 0.262 -0.000 0.000 0.000 -0.000 -0.000 0.282 0.000 -0.000 0.017 -0.000 0.000 0.003 -0.000 -0.018 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 0.000 0.001 -0.000 -0.000 0.009 -0.000 0.000 0.000 0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 0.000 0.003 0.000 0.000 0.017 -0.000 -0.003 0.000 -0.000 -0.018 0.000 -0.000 -0.000 0.000 -0.000 -0.015 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66036 E6 (eV) : -19.8983 E8 (eV) : -17.7621 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385417.67872384651.80103************ -204.16955 326.78184 154.30276 Hartree395565.57508394971.09568************ -78.79442 219.37252 185.38249 E(xc) -2991.33419 -2992.06532 -3010.82159 -0.50738 0.39784 -0.19583 Local ************************798959.93386 255.45822 -538.75895 -349.95995 n-local 310.94633 309.88547 247.67985 -0.46314 0.64625 -0.92119 augment 3336.15645 3337.39363 3449.48222 1.33445 -0.88998 0.61580 Kinetic 9856.18619 9863.06095 10170.88974 27.20752 -7.51092 11.54346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.63076 -39.56690 -26.56728 -0.00016 -0.01909 -0.03424 ------------------------------------------------------------------------------------- Total -63.64624 -64.11359 6.04616 0.06554 0.01951 0.73329 in kB -32.97238 -33.21449 3.13225 0.03395 0.01011 0.37989 external pressure = -21.02 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 11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552 length of vectors 11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.499E+00 -.784E-01 0.287E+04 0.503E+00 0.800E-01 -.287E+04 -.113E-01 0.167E-02 -.111E+01 0.103E-02 0.275E-02 0.342E-01 -.149E+00 -.188E+00 0.287E+04 0.145E+00 0.196E+00 -.287E+04 0.815E-03 -.126E-01 -.111E+01 0.205E-02 0.143E-02 0.351E-01 -.410E+00 -.478E+00 0.287E+04 0.403E+00 0.477E+00 -.287E+04 0.103E-01 0.589E-02 -.112E+01 0.591E-03 0.141E-02 0.333E-01 -.186E+00 -.492E+00 0.287E+04 0.178E+00 0.499E+00 -.287E+04 0.317E-02 -.286E-02 -.117E+01 0.320E-02 -.106E-02 0.318E-01 -.491E+00 -.121E+00 0.287E+04 0.482E+00 0.959E-01 -.286E+04 -.112E-02 0.212E-01 -.113E+01 0.380E-02 0.211E-02 0.325E-01 -.114E+01 -.347E+00 0.287E+04 0.107E+01 0.321E+00 -.287E+04 0.524E-01 0.233E-01 -.116E+01 0.193E-02 0.278E-03 0.294E-01 -.817E+00 -.109E+00 0.287E+04 0.813E+00 0.101E+00 -.287E+04 0.338E-02 0.376E-02 -.117E+01 -.545E-03 0.237E-02 0.310E-01 -.172E-01 -.231E+00 0.287E+04 -.836E-02 0.248E+00 -.286E+04 0.140E-01 -.161E-01 -.113E+01 0.502E-02 0.584E-03 0.335E-01 0.126E+00 0.618E+00 0.287E+04 -.127E+00 -.562E+00 -.287E+04 0.820E-03 -.375E-01 -.116E+01 -.218E-02 -.286E-02 0.306E-01 0.373E+00 0.486E+00 0.287E+04 -.361E+00 -.453E+00 -.286E+04 -.159E-01 -.229E-01 -.114E+01 -.485E-03 -.129E-02 0.338E-01 0.184E+00 0.414E+00 0.287E+04 -.178E+00 -.406E+00 -.287E+04 -.294E-02 -.378E-02 -.118E+01 -.307E-02 -.233E-03 0.338E-01 0.520E+00 -.130E-01 0.287E+04 -.539E+00 0.336E-01 -.287E+04 0.204E-01 -.859E-02 -.115E+01 -.113E-02 -.261E-02 0.327E-01 0.354E+00 0.237E+00 0.287E+04 -.305E+00 -.258E+00 -.287E+04 -.324E-01 0.177E-01 -.115E+01 -.488E-02 -.559E-03 0.309E-01 0.480E+00 0.380E-01 0.287E+04 -.472E+00 -.565E-01 -.287E+04 0.208E-02 0.198E-01 -.114E+01 -.374E-02 -.849E-03 0.327E-01 0.773E+00 0.259E+00 0.287E+04 -.740E+00 -.256E+00 -.287E+04 -.269E-01 -.576E-02 -.114E+01 -.207E-02 -.155E-03 0.348E-01 0.814E+00 0.136E+00 0.287E+04 -.815E+00 -.130E+00 -.287E+04 -.261E-02 -.310E-02 -.106E+01 0.484E-03 -.128E-02 0.347E-01 0.489E+00 -.364E+00 0.105E+04 -.490E+00 0.346E+00 -.105E+04 -.454E-04 -.531E-03 -.298E+00 -.237E-02 0.780E-04 0.109E+00 -.160E+01 -.480E+00 0.105E+04 0.162E+01 0.478E+00 -.105E+04 -.118E-01 -.773E-03 -.279E+00 0.259E-02 0.565E-02 0.109E+00 -.183E+01 -.138E+01 0.105E+04 0.182E+01 0.139E+01 -.105E+04 0.761E-02 -.146E-01 -.256E+00 0.212E-02 0.346E-02 0.110E+00 0.279E+01 -.643E-01 0.105E+04 -.279E+01 0.514E-01 -.105E+04 0.276E-01 -.173E-01 -.190E+00 0.207E-02 0.159E-03 0.108E+00 0.899E-01 0.204E+01 0.105E+04 -.118E+00 -.202E+01 -.105E+04 0.189E-01 -.228E-01 -.291E+00 -.271E-02 -.185E-03 0.108E+00 0.292E+01 0.242E+01 0.105E+04 -.293E+01 -.239E+01 -.105E+04 -.755E-02 0.394E-02 -.206E+00 0.198E-02 -.639E-03 0.107E+00 0.205E+00 -.182E+00 0.105E+04 -.196E+00 0.217E+00 -.105E+04 -.209E-02 -.346E-01 -.286E+00 0.687E-02 -.485E-03 0.109E+00 -.706E+00 0.131E+00 0.105E+04 0.777E+00 -.826E-01 -.105E+04 -.168E-01 -.223E-01 -.293E+00 0.696E-02 0.209E-02 0.108E+00 -.276E+01 -.799E+00 0.106E+04 0.275E+01 0.822E+00 -.106E+04 0.157E-01 -.186E-01 -.299E+00 -.161E-02 0.309E-02 0.108E+00 -.676E+00 -.329E+01 0.106E+04 0.678E+00 0.327E+01 -.106E+04 0.532E-02 0.139E-01 -.315E+00 0.273E-02 -.124E-02 0.108E+00 0.154E+01 -.843E+00 0.106E+04 -.156E+01 0.834E+00 -.106E+04 -.104E-01 -.119E-01 -.206E+00 -.305E-02 -.256E-02 0.107E+00 0.188E+01 -.101E+01 0.105E+04 -.189E+01 0.964E+00 -.105E+04 0.677E-02 0.146E-02 -.294E+00 -.247E-02 -.463E-02 0.107E+00 -.277E+01 0.193E+01 0.106E+04 0.276E+01 -.192E+01 -.106E+04 0.219E-01 -.303E-01 -.327E+00 -.203E-02 0.202E-02 0.107E+00 -.330E+00 0.149E+01 0.105E+04 0.332E+00 -.147E+01 -.105E+04 0.157E-01 -.141E-01 -.297E+00 -.677E-02 -.278E-02 0.107E+00 0.359E+00 0.271E+01 0.106E+04 -.420E+00 -.268E+01 -.106E+04 0.237E-01 -.167E-01 -.300E+00 -.690E-02 -.110E-02 0.107E+00 -.993E-01 -.114E+01 0.105E+04 0.111E+00 0.116E+01 -.105E+04 -.113E-01 -.687E-02 -.299E+00 0.261E-02 -.289E-02 0.107E+00 0.166E+01 0.123E+02 -.758E+03 -.188E+01 -.121E+02 0.758E+03 0.226E+00 -.115E+00 0.115E+00 -.332E-02 -.136E-02 0.108E+00 0.111E+02 -.121E+02 -.772E+03 -.111E+02 0.119E+02 0.772E+03 0.202E-02 0.175E+00 0.190E+00 -.191E-02 -.243E-02 0.108E+00 0.155E+02 0.797E+01 -.787E+03 -.152E+02 -.781E+01 0.787E+03 -.270E+00 -.163E+00 0.506E-01 0.358E-02 0.946E-03 0.109E+00 0.608E+01 -.497E+01 -.779E+03 -.606E+01 0.497E+01 0.779E+03 -.233E-01 -.160E-02 0.429E+00 0.128E-03 0.248E-02 0.109E+00 -.221E+01 0.138E+02 -.775E+03 0.227E+01 -.138E+02 0.774E+03 -.481E-01 -.291E-01 0.519E+00 -.606E-02 -.228E-02 0.109E+00 -.645E+00 -.106E+00 -.788E+03 0.665E+00 0.107E+00 0.787E+03 -.126E-01 0.473E-02 0.455E+00 -.136E-02 0.302E-03 0.108E+00 0.407E+01 0.113E+02 -.777E+03 -.407E+01 -.113E+02 0.777E+03 -.344E-02 -.244E-02 0.427E+00 0.164E-02 -.139E-02 0.108E+00 0.480E+01 -.488E+01 -.780E+03 -.474E+01 0.488E+01 0.780E+03 -.456E-01 0.757E-02 0.518E+00 -.480E-02 -.319E-02 0.110E+00 -.106E+02 -.706E+01 -.778E+03 0.106E+02 0.705E+01 0.777E+03 0.803E-02 -.451E-03 0.445E+00 0.197E-02 0.519E-02 0.110E+00 -.129E+02 0.847E+01 -.755E+03 0.129E+02 -.854E+01 0.755E+03 0.284E-02 0.659E-01 0.526E+00 -.328E-02 0.182E-02 0.110E+00 -.653E+01 -.122E+02 -.750E+03 0.651E+01 0.123E+02 0.749E+03 0.180E-01 -.111E-01 0.401E+00 -.177E-03 0.613E-03 0.109E+00 -.322E+01 0.370E+01 -.778E+03 0.325E+01 -.374E+01 0.777E+03 -.323E-01 0.324E-01 0.521E+00 0.299E-02 0.415E-02 0.112E+00 -.517E+01 -.803E+01 -.783E+03 0.516E+01 0.801E+01 0.783E+03 -.541E-02 0.199E-01 0.447E+00 0.456E-02 0.623E-03 0.109E+00 0.200E+01 0.159E+01 -.782E+03 -.204E+01 -.155E+01 0.782E+03 0.371E-01 -.349E-01 0.512E+00 0.622E-02 -.875E-03 0.111E+00 0.962E+00 -.131E+02 -.773E+03 -.103E+01 0.131E+02 0.772E+03 0.634E-01 -.150E-01 0.536E+00 0.159E-02 -.312E-02 0.111E+00 -.392E+01 0.410E+01 -.790E+03 0.391E+01 -.411E+01 0.790E+03 0.129E-01 0.851E-02 0.370E+00 -.180E-02 -.142E-02 0.111E+00 -.381E+02 0.207E+02 -.243E+04 0.387E+02 -.207E+02 0.243E+04 -.514E+00 0.645E-01 0.875E+00 -.194E-02 0.369E-03 0.367E-01 0.452E+01 0.781E+02 -.256E+04 -.432E+01 -.784E+02 0.256E+04 -.200E+00 0.351E+00 0.980E+00 -.217E-02 -.131E-02 0.344E-01 0.584E+02 0.195E+02 -.244E+04 -.585E+02 -.196E+02 0.244E+04 0.108E+00 0.119E+00 0.200E+01 -.121E-02 -.391E-03 0.316E-01 -.314E+02 0.525E+02 -.260E+04 0.314E+02 -.526E+02 0.260E+04 -.696E-03 0.173E-01 0.691E+00 -.263E-02 -.681E-03 0.366E-01 0.104E+02 -.820E+02 -.253E+04 -.102E+02 0.824E+02 0.253E+04 -.188E+00 -.403E+00 0.818E+00 -.850E-03 -.120E-02 0.360E-01 0.487E+01 -.211E+02 -.263E+04 -.488E+01 0.211E+02 0.263E+04 0.150E-01 0.888E-02 0.930E+00 -.125E-02 -.235E-02 0.373E-01 0.424E+02 -.475E+02 -.259E+04 -.425E+02 0.478E+02 0.259E+04 0.141E+00 -.249E+00 0.738E+00 -.189E-02 -.119E-02 0.353E-01 0.151E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.542E-02 0.236E-01 0.948E+00 -.305E-02 -.194E-02 0.346E-01 0.321E+02 0.408E+02 -.260E+04 -.323E+02 -.412E+02 0.260E+04 0.199E+00 0.369E+00 0.120E+01 0.215E-02 0.713E-05 0.354E-01 0.358E+02 0.673E+01 -.260E+04 -.362E+02 -.672E+01 0.260E+04 0.387E+00 -.163E-01 0.107E+01 0.174E-02 0.204E-02 0.360E-01 -.621E+01 0.165E+02 -.263E+04 0.620E+01 -.165E+02 0.263E+04 0.660E-02 -.325E-02 0.976E+00 0.269E-02 0.776E-03 0.378E-01 -.524E+02 0.994E+01 -.258E+04 0.525E+02 -.993E+01 0.258E+04 -.532E-01 -.102E-01 0.822E+00 0.140E-02 0.308E-02 0.361E-01 -.552E+01 0.270E+01 -.263E+04 0.552E+01 -.276E+01 0.263E+04 -.923E-03 0.662E-01 0.988E+00 0.121E-02 -.500E-03 0.335E-01 -.437E+02 -.558E+02 -.257E+04 0.437E+02 0.558E+02 0.257E+04 0.201E-02 0.358E-01 0.556E+00 0.222E-02 0.183E-02 0.339E-01 -.777E+00 -.311E+02 -.262E+04 0.804E+00 0.311E+02 0.262E+04 -.291E-01 0.283E-01 0.960E+00 0.310E-02 -.270E-03 0.357E-01 -.105E+02 -.206E+02 -.262E+04 0.104E+02 0.206E+02 0.262E+04 0.365E-01 0.220E-04 0.982E+00 0.535E-03 0.170E-02 0.340E-01 -.459E+02 0.907E+02 -.271E+03 0.498E+02 -.979E+02 0.270E+03 -.380E+01 0.712E+01 0.155E+01 -.171E-03 -.846E-04 -.317E-02 -.463E+02 -.655E+02 -.248E+03 0.502E+02 0.713E+02 0.243E+03 -.367E+01 -.563E+01 0.443E+01 -.122E-03 -.244E-04 -.308E-02 -.354E+02 0.791E+00 -.315E+03 0.420E+02 -.419E+00 0.316E+03 -.684E+01 -.380E+00 -.186E+01 -.745E-03 -.874E-04 -.313E-02 0.552E+02 -.774E+02 -.326E+03 -.589E+02 0.846E+02 0.328E+03 0.375E+01 -.717E+01 -.166E+01 0.590E-04 -.482E-03 -.306E-02 0.626E+01 0.291E+02 -.168E+04 -.361E+02 -.227E+02 0.170E+04 0.294E+02 -.655E+01 -.251E+02 -.152E-02 -.543E-03 -.201E-01 0.140E+03 0.634E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.167E+02 0.373E+02 0.528E+01 -.122E-02 0.467E-04 -.186E-01 -.325E+03 0.329E+02 -.144E+04 0.375E+03 -.357E+02 0.143E+04 -.492E+02 0.317E+01 0.738E+01 0.419E-03 -.653E-03 -.189E-01 0.138E+03 -.239E+03 -.143E+04 -.161E+03 0.280E+03 0.144E+04 0.226E+02 -.399E+02 -.191E+02 -.982E-03 0.379E-04 -.185E-01 0.983E+02 0.166E+03 -.146E+04 -.103E+03 -.175E+03 0.146E+04 0.446E+01 0.820E+01 -.165E+01 -.735E-03 -.459E-03 -.188E-01 ----------------------------------------------------------------------------------------------- -.134E+02 0.373E+01 0.269E+02 0.185E-12 -.540E-12 0.500E-11 0.134E+02 -.373E+01 -.314E+02 -.500E-02 -.215E-02 0.446E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08576 6.40096 29.04548 -0.006294 0.006059 -0.142065 9.70016 8.80087 29.04537 -0.001296 -0.003148 -0.144573 8.31456 6.40098 29.04544 0.004364 0.006573 -0.140937 6.92838 8.80126 29.04407 -0.002106 0.003721 -0.168803 12.47161 4.00017 29.04616 -0.006144 -0.001805 -0.132104 11.08534 1.59978 29.04430 -0.014272 -0.002538 -0.166649 9.70015 4.00015 29.04425 -0.001426 -0.001977 -0.166330 2.77058 1.59998 29.04604 -0.006625 0.001429 -0.136407 15.24350 8.80189 29.04442 -0.002321 0.015693 -0.161401 13.85755 6.40118 29.04591 -0.004160 0.009703 -0.132813 12.47193 8.80124 29.04440 0.000517 0.004287 -0.163121 5.54263 6.40115 29.04573 0.000594 0.009461 -0.133513 8.31495 1.59966 29.04428 0.011569 -0.003840 -0.166259 6.92879 4.00025 29.04576 0.006017 0.000449 -0.135046 5.54283 1.59968 29.04599 0.004081 -0.003438 -0.134046 4.15657 4.00034 29.04533 -0.003396 0.002041 -0.146614 12.47173 7.19979 2.26898 -0.002624 -0.018626 0.103558 11.08665 4.80058 2.26870 0.011536 0.003320 0.098647 9.70031 7.20041 2.27067 0.002697 -0.007195 0.138549 2.77254 4.79882 2.27361 0.031666 -0.029887 0.191199 11.08538 9.60086 2.26884 -0.011646 -0.005492 0.099780 4.15600 2.40158 2.27299 -0.013834 0.028789 0.177128 8.31509 9.60120 2.26832 0.013828 -0.000066 0.090440 1.38830 2.40154 2.27139 0.060793 0.027919 0.144509 8.31461 4.80078 2.26808 0.005068 0.007369 0.090550 6.92897 7.20071 2.26836 0.009956 -0.002783 0.096791 5.54078 4.79923 2.27161 -0.034278 -0.022949 0.158121 4.15666 7.19807 2.26954 -0.000972 -0.053579 0.118970 9.70107 2.39907 2.26859 0.016520 -0.018278 0.095691 8.31484 0.00000 2.26852 0.010383 0.006144 0.095304 6.92614 2.40075 2.26945 -0.043703 0.014963 0.113561 11.08619 0.00023 2.26791 0.002539 0.009268 0.084859 5.53277 3.19775 4.53736 0.002359 0.003006 0.029289 4.15898 5.58856 4.54324 0.002831 0.000854 0.037799 2.78404 3.20166 4.55275 -0.002600 -0.001308 0.032741 12.47239 5.59637 4.52574 0.000535 -0.001821 0.039448 6.93451 0.79622 4.51884 0.000329 0.004489 0.034596 11.09059 7.99593 4.52287 0.005173 0.005458 0.029369 4.15801 0.79075 4.52336 0.000164 0.004357 0.039874 13.86301 7.99697 4.51771 0.001599 0.001212 0.034170 9.70178 5.59257 4.52614 -0.000737 -0.007422 0.030178 8.32084 3.18879 4.51229 -0.002421 -0.002185 0.030141 6.93307 5.59988 4.51885 -0.001529 -0.003195 0.034426 11.09100 3.19270 4.51883 -0.001725 -0.002094 0.038107 8.31467 7.99578 4.52413 -0.006717 0.003844 0.030524 1.38497 0.79713 4.51813 -0.001313 0.002222 0.033407 5.54102 7.99988 4.51521 -0.002175 0.000075 0.034552 9.70282 0.79438 4.52893 0.001865 0.003514 0.027098 6.95604 3.98590 6.78015 -0.010627 0.006844 0.013923 5.55523 1.56553 6.81436 -0.005350 0.010534 0.006519 4.15819 3.98150 6.88338 -0.000353 -0.000296 -0.083904 8.32183 1.58483 6.83421 0.000598 0.001294 -0.002615 5.55791 6.40826 6.81172 -0.006533 -0.016725 0.012180 15.24742 8.79121 6.82695 0.002292 0.005692 -0.010536 13.85027 6.40465 6.82028 0.005657 -0.008690 -0.001803 12.47762 8.78763 6.82432 -0.003068 0.000619 -0.011690 2.76535 1.56657 6.81744 0.005903 0.011757 0.005137 12.45382 3.99053 6.82104 0.010587 -0.001469 -0.001540 11.08801 1.58712 6.82699 -0.005773 -0.002697 -0.005144 9.70716 3.98790 6.82916 -0.002091 0.002871 -0.007108 9.70409 8.78226 6.82554 -0.004534 0.000398 -0.010618 8.32213 6.39049 6.83808 -0.003806 -0.003172 0.007386 6.93197 8.78799 6.82342 0.000922 -0.002130 -0.012625 11.08584 6.39059 6.82803 -0.002384 -0.000864 -0.011121 7.23586 3.38798 9.59532 0.104119 -0.076680 -0.077541 7.23204 4.90187 9.23835 0.175438 0.214323 -0.348248 5.18282 4.14546 9.38518 -0.238220 -0.006811 -0.132049 3.79341 4.92042 9.32051 -0.033319 -0.005998 0.028182 6.77099 4.22962 9.78896 -0.460932 -0.089638 -1.160157 4.21317 4.05969 9.12000 -0.041338 0.004097 0.076027 8.48688 4.47286 11.74386 0.735186 0.383386 0.141827 6.44663 5.71770 12.48483 0.091304 0.549011 -0.298013 7.06173 4.51828 11.96129 -0.346350 -0.968251 1.820838 ----------------------------------------------------------------------------------- total drift: 0.000654 0.000172 -0.007595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1957361272 eV energy without entropy= -455.1978257105 energy(sigma->0) = -455.19643265 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.796 2 0.376 0.216 7.203 7.796 3 0.376 0.216 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.204 7.796 6 0.376 0.216 7.206 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.206 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.796 17 0.367 0.276 7.198 7.841 18 0.366 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.841 24 0.366 0.274 7.202 7.842 25 0.367 0.276 7.199 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.202 7.842 29 0.367 0.276 7.197 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.834 35 0.366 0.274 7.193 7.833 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.835 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.197 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.224 7.214 7.817 50 0.375 0.214 7.210 7.798 51 0.354 0.239 7.167 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 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 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.200 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.151 0.616 0.351 2.118 66 1.147 0.631 0.349 2.127 67 1.132 0.713 0.332 2.177 68 1.167 0.622 0.349 2.138 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.624 0.000 0.779 73 0.524 0.695 0.117 1.336 -------------------------------------------------- tot 29.44 21.52 462.35 513.31 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): 6354.555 User time (sec): 5075.425 System time (sec): 1279.130 Elapsed time (sec): 6357.291 Maximum memory used (kb): 218548. Average memory used (kb): N/A Minor page faults: 254241 Major page faults: 0 Voluntary context switches: 3708