vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 12:01:16 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 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 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 24 2.78 20 2.78 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 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 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 2.78 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 32 2.78 30 2.78 28 2.78 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 28 2.78 17 2.78 20 2.78 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 2.78 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 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 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 2.77 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 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 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 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 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 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 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 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 2 2.78 8 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 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.80 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 2.77 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 26 2.77 25 2.77 16 2.78 14 2.78 12 2.78 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 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 15 2.77 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 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 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 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 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 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 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.594 0.430- 73 0.398 0.475 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666654550 0.666676110 0.999920310 0.416667050 0.916663280 0.999919370 0.416667230 0.666676210 0.999920920 0.166661740 0.916672640 0.999907390 0.916657240 0.416663520 0.999923450 0.916646620 0.166659780 0.999907320 0.666665260 0.416665310 0.999908340 0.166656690 0.166666820 0.999922350 0.916649100 0.916696180 0.999910010 0.916651160 0.666686950 0.999922650 0.666663630 0.916673460 0.999909360 0.166659340 0.666684470 0.999922830 0.666689590 0.166658730 0.999907880 0.416677790 0.416666670 0.999922490 0.416679110 0.166659720 0.999922840 0.166661900 0.416670250 0.999915420 0.750005650 0.749966080 0.077965970 0.750007230 0.500007610 0.077963300 0.500005400 0.749985890 0.077984400 0.000073890 0.499943630 0.078014740 0.499982290 0.999988480 0.077964050 0.249946270 0.250054800 0.078007210 0.250017780 0.999997510 0.077959170 0.000062590 0.250047370 0.077989680 0.499996100 0.500015020 0.077958490 0.250015130 0.749993670 0.077960980 0.249960490 0.499956950 0.077996630 0.000040520 0.749905710 0.077974300 0.750037610 0.249961860 0.077961700 0.750007370 0.000011740 0.077961860 0.499918010 0.250023560 0.077972200 0.999985770 0.000016550 0.077956460 0.332581490 0.333073690 0.156122600 0.084169600 0.582045740 0.156324030 0.084437530 0.333471140 0.156617810 0.833592280 0.582902900 0.155701750 0.584081560 0.082935550 0.155471860 0.583998680 0.832786100 0.155619060 0.333931350 0.082369370 0.155615520 0.834017530 0.832899350 0.155439840 0.583873000 0.582527280 0.155737340 0.584523650 0.332145690 0.155256450 0.333785050 0.583259980 0.155485850 0.834167080 0.332554970 0.155465190 0.333664690 0.832765780 0.155666710 0.083472270 0.083034090 0.155447120 0.083262510 0.833198780 0.155360660 0.833855230 0.082744860 0.155833150 0.419956610 0.415134750 0.233406090 0.419675860 0.163000010 0.234523360 0.167821090 0.414676200 0.236986550 0.668163450 0.165054550 0.235224150 0.167664140 0.667480120 0.234453690 0.917543860 0.915589210 0.234989660 0.915779390 0.667075090 0.234748370 0.667911410 0.915238970 0.234894310 0.167924820 0.163119120 0.234618070 0.915523510 0.415636610 0.234757190 0.917539910 0.165323870 0.234976690 0.667994390 0.415343220 0.235055260 0.418029770 0.914680480 0.234934770 0.417922890 0.665618140 0.235348550 0.167668530 0.915286620 0.234869910 0.667193830 0.665598130 0.235021840 0.474999590 0.352808020 0.330671400 0.396346230 0.509440350 0.318424070 0.251930010 0.431300640 0.323225330 0.085997200 0.511271080 0.320823230 0.390912500 0.440720530 0.338350740 0.169149980 0.422136830 0.313812860 0.531808800 0.465013200 0.403914330 0.284249840 0.593751520 0.430356020 0.398372980 0.474690330 0.409975900 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66665455 0.66667611 0.99992031 0.41666705 0.91666328 0.99991937 0.41666723 0.66667621 0.99992092 0.16666174 0.91667264 0.99990739 0.91665724 0.41666352 0.99992345 0.91664662 0.16665978 0.99990732 0.66666526 0.41666531 0.99990834 0.16665669 0.16666682 0.99992235 0.91664910 0.91669618 0.99991001 0.91665116 0.66668695 0.99992265 0.66666363 0.91667346 0.99990936 0.16665934 0.66668447 0.99992283 0.66668959 0.16665873 0.99990788 0.41667779 0.41666667 0.99992249 0.41667911 0.16665972 0.99992284 0.16666190 0.41667025 0.99991542 0.75000565 0.74996608 0.07796597 0.75000723 0.50000761 0.07796330 0.50000540 0.74998589 0.07798440 0.00007389 0.49994363 0.07801474 0.49998229 0.99998848 0.07796405 0.24994627 0.25005480 0.07800721 0.25001778 0.99999751 0.07795917 0.00006259 0.25004737 0.07798968 0.49999610 0.50001502 0.07795849 0.25001513 0.74999367 0.07796098 0.24996049 0.49995695 0.07799663 0.00004052 0.74990571 0.07797430 0.75003761 0.24996186 0.07796170 0.75000737 0.00001174 0.07796186 0.49991801 0.25002356 0.07797220 0.99998577 0.00001655 0.07795646 0.33258149 0.33307369 0.15612260 0.08416960 0.58204574 0.15632403 0.08443753 0.33347114 0.15661781 0.83359228 0.58290290 0.15570175 0.58408156 0.08293555 0.15547186 0.58399868 0.83278610 0.15561906 0.33393135 0.08236937 0.15561552 0.83401753 0.83289935 0.15543984 0.58387300 0.58252728 0.15573734 0.58452365 0.33214569 0.15525645 0.33378505 0.58325998 0.15548585 0.83416708 0.33255497 0.15546519 0.33366469 0.83276578 0.15566671 0.08347227 0.08303409 0.15544712 0.08326251 0.83319878 0.15536066 0.83385523 0.08274486 0.15583315 0.41995661 0.41513475 0.23340609 0.41967586 0.16300001 0.23452336 0.16782109 0.41467620 0.23698655 0.66816345 0.16505455 0.23522415 0.16766414 0.66748012 0.23445369 0.91754386 0.91558921 0.23498966 0.91577939 0.66707509 0.23474837 0.66791141 0.91523897 0.23489431 0.16792482 0.16311912 0.23461807 0.91552351 0.41563661 0.23475719 0.91753991 0.16532387 0.23497669 0.66799439 0.41534322 0.23505526 0.41802977 0.91468048 0.23493477 0.41792289 0.66561814 0.23534855 0.16766853 0.91528662 0.23486991 0.66719383 0.66559813 0.23502184 0.47499959 0.35280802 0.33067140 0.39634623 0.50944035 0.31842407 0.25193001 0.43130064 0.32322533 0.08599720 0.51127108 0.32082323 0.39091250 0.44072053 0.33835074 0.16914998 0.42213683 0.31381286 0.53180880 0.46501320 0.40391433 0.28424984 0.59375152 0.43035602 0.39837298 0.47469033 0.40997590 position of ions in cartesian coordinates (Angst): 11.08681800 6.40111536 29.05009482 9.70102296 8.80137644 29.05006751 8.31523414 6.40111632 29.05011255 6.92929098 8.80146631 29.04971947 12.47264053 4.00061022 29.05018605 11.08663956 1.60019005 29.04971743 9.70101437 4.00062741 29.04974707 2.77161524 1.60025765 29.05015409 15.24445633 8.80169233 29.04979558 13.85856550 6.40121944 29.05016281 12.47276648 8.80147418 29.04977670 5.54346745 6.40119563 29.05016804 8.31538514 1.60017997 29.04973370 6.92943583 4.00064047 29.05015816 5.54354944 1.60018947 29.05016833 4.15755451 4.00067484 29.04995276 12.47263709 7.20082710 2.26509933 11.08702233 4.80084159 2.26502176 9.70101914 7.20101730 2.26563476 2.77223172 4.80022728 2.26651621 11.08663978 9.60142643 2.26504355 4.15729558 2.40091042 2.26629745 8.31535831 9.60151313 2.26490177 1.38681902 2.40083908 2.26578816 8.31521501 4.80091274 2.26488202 6.92944514 7.20109200 2.26495436 5.54277330 4.80035517 2.26599007 4.15751404 7.20024745 2.26534133 9.70124304 2.40001806 2.26497527 8.31532178 0.00011272 2.26497992 6.92853408 2.40061047 2.26528032 11.08683397 0.00015891 2.26482304 5.53367506 3.19801937 4.53573779 4.15972139 5.58853373 4.54158981 2.78473104 3.20183550 4.55012483 12.47324732 5.59676379 4.52351108 6.93540292 0.79630876 4.51683222 11.09124306 7.99602659 4.52110874 4.15887396 0.79087256 4.52100589 13.86380484 7.99711396 4.51590196 9.70255240 5.59315726 4.52454506 8.32178827 3.18910915 4.51057404 6.93391400 5.60019230 4.51723866 11.09182884 3.19303886 4.51663844 8.31570250 7.99583148 4.52249308 1.38574403 0.79725489 4.51611347 5.54191889 7.99998895 4.51360159 9.70356153 0.79447784 4.52732857 6.95729566 3.98593168 6.78100943 5.55648669 1.56505063 6.81346881 4.15935242 3.98152889 6.88503042 8.32283299 1.58477738 6.83382845 5.55901822 6.40883510 6.81144473 15.24824001 8.79106371 6.82701595 13.85105191 6.40494619 6.82000589 12.47864846 8.78770087 6.82424580 2.76600837 1.56619427 6.81622037 12.45437836 3.99075031 6.82026214 11.08913782 1.58736326 6.82663914 9.70842136 3.98793331 6.82892179 9.70513975 8.78233851 6.82542126 8.32329016 6.39095723 6.83744257 6.93276983 8.78815838 6.82353692 11.08682121 6.39076510 6.82795086 7.22204656 3.38749927 9.60680109 7.21830812 4.89141039 9.25098664 5.18401635 4.14114907 9.39047481 3.78764802 4.90898821 9.32068802 6.77712001 4.23159449 9.82990443 4.21544332 4.05316241 9.11701988 8.47388840 4.46484146 11.73468472 6.44288141 5.70092721 12.50287954 7.04814349 4.55775679 11.91078794 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4224378E+04 (-0.2538821E+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] -14407.083566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793363 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400469.90728793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55493293 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00088323 eigenvalues EBANDS = 2457.21040606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.37833256 eV energy without entropy = 4224.37744933 energy(sigma->0) = 4224.37803815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328519E+04 (-0.3930016E+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] -14407.083566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793363 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400469.90728793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55493293 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00146346 eigenvalues EBANDS = -1871.30651922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.14093941 eV energy without entropy = -104.13947595 energy(sigma->0) = -104.14045159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3219158E+03 (-0.3013885E+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] -14407.083566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793363 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400469.90728793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55493293 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01368529 eigenvalues EBANDS = -2193.23742558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.05669703 eV energy without entropy = -426.07038231 energy(sigma->0) = -426.06125879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8462100E+01 (-0.8355507E+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] -14407.083566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793363 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400469.90728793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55493293 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01474703 eigenvalues EBANDS = -2201.70058699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.51879669 eV energy without entropy = -434.53354372 energy(sigma->0) = -434.52371237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2885344E+00 (-0.2877194E+00) number of electron 674.0000014 magnetization 69.8196478 augmentation part 188.6732352 magnetization 54.3489312 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.083566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10209E+02 rms(broyden)= 0.10209E+02 rms(prec ) = 0.10275E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793363 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400469.90728793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55493293 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01473818 eigenvalues EBANDS = -2201.98911256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80733112 eV energy without entropy = -434.82206929 energy(sigma->0) = -434.81224384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5437159E+02 (-0.1084684E+02) number of electron 674.0000015 magnetization 66.6214283 augmentation part 198.8529283 magnetization 48.6552521 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.377910 electrons x Angstroem Tr[quadrupol] -14396.364562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004178 eV added-field ion interaction 6.846560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69472E+01 rms(broyden)= 0.69469E+01 rms(prec ) = 0.72528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 1.0129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49456470 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399715.81262799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.60475539 PAW double counting = 52281.53277587 -50573.20846261 entropy T*S EENTRO = 0.00574615 eigenvalues EBANDS = -2826.07203237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.43573992 eV energy without entropy = -380.44148607 energy(sigma->0) = -380.43765530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.2903636E+03 (-0.3013173E+02) number of electron 674.0000014 magnetization 64.8957654 augmentation part 185.4478647 magnetization 43.5114632 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.061328 electrons x Angstroem Tr[quadrupol] -14414.952357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.749441 eV added-field ion interaction -106.796799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12856E+02 rms(broyden)= 0.12856E+02 rms(prec ) = 0.16621E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 1.2368 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.10594225 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400539.95062572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11077975 PAW double counting = 57238.28060557 -55572.31906408 entropy T*S EENTRO = 0.00396746 eigenvalues EBANDS = -2122.05049662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.79935046 eV energy without entropy = -670.80331792 energy(sigma->0) = -670.80067294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.1491084E+03 (-0.1203062E+02) number of electron 674.0000016 magnetization 62.6659741 augmentation part 197.3461852 magnetization 48.9114956 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.667173 electrons x Angstroem Tr[quadrupol] -14412.805046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.393433 eV added-field ion interaction 132.086915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92831E+01 rms(broyden)= 0.92827E+01 rms(prec ) = 0.11081E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 1.5617 0.3974 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.34566359 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400115.73301753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.56850381 PAW double counting = 59573.87083592 -57935.36460347 entropy T*S EENTRO = -0.00581904 eigenvalues EBANDS = -2609.39209519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.69099098 eV energy without entropy = -521.68517194 energy(sigma->0) = -521.68905130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) : 0.1307498E+03 (-0.6236876E+01) number of electron 674.0000015 magnetization 60.7234869 augmentation part 202.7125371 magnetization 47.2265523 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.842231 electrons x Angstroem Tr[quadrupol] -14390.306676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020753 eV added-field ion interaction 25.310269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42504E+01 rms(broyden)= 0.42502E+01 rms(prec ) = 0.50750E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 1.7668 0.6017 0.4208 0.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.94169888 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399531.17158271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.68345381 PAW double counting = 61825.53107500 -60211.11182473 entropy T*S EENTRO = 0.00148513 eigenvalues EBANDS = -2934.83499854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.94115223 eV energy without entropy = -390.94263736 energy(sigma->0) = -390.94164728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.8929108E+01 (-0.3204847E+01) number of electron 674.0000015 magnetization 58.9984887 augmentation part 200.9246513 magnetization 42.1441099 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.932085 electrons x Angstroem Tr[quadrupol] -14403.415995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025417 eV added-field ion interaction -28.010503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31016E+01 rms(broyden)= 0.31008E+01 rms(prec ) = 0.40056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7055 1.9361 0.6640 0.3962 0.3962 0.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.61626276 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399928.15354287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77418055 PAW double counting = 61849.80729420 -60225.33387172 entropy T*S EENTRO = 0.00019599 eigenvalues EBANDS = -2487.74210368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.01204386 eV energy without entropy = -382.01223984 energy(sigma->0) = -382.01210919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.1851364E+02 (-0.1814221E+01) number of electron 674.0000016 magnetization 57.3317973 augmentation part 200.1566865 magnetization 42.6826680 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.880303 electrons x Angstroem Tr[quadrupol] -14411.771827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022671 eV added-field ion interaction 36.960387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48657E+01 rms(broyden)= 0.48654E+01 rms(prec ) = 0.65262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 2.1906 0.7493 0.4187 0.4187 0.1389 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.58989873 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400090.41737286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.00815992 PAW double counting = 62382.65971148 -60760.17078658 entropy T*S EENTRO = 0.00687329 eigenvalues EBANDS = -2407.22171341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.52568850 eV energy without entropy = -400.53256179 energy(sigma->0) = -400.52797960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.2311053E+02 (-0.5744743E+00) number of electron 674.0000015 magnetization 56.7857165 augmentation part 200.6070169 magnetization 42.2086283 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.674052 electrons x Angstroem Tr[quadrupol] -14405.620964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013292 eV added-field ion interaction 24.278512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25384E+01 rms(broyden)= 0.25384E+01 rms(prec ) = 0.30309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6449 1.9807 0.7368 0.7368 0.3528 0.3528 0.1381 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.91740252 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399986.26949290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.73738638 PAW double counting = 63106.29857311 -61491.60278125 entropy T*S EENTRO = -0.00559080 eigenvalues EBANDS = -2468.51019994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.41516195 eV energy without entropy = -377.40957115 energy(sigma->0) = -377.41329835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) : 0.2639163E+01 (-0.2175952E+00) number of electron 674.0000015 magnetization 55.9816783 augmentation part 200.8620738 magnetization 39.5902724 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.583324 electrons x Angstroem Tr[quadrupol] -14404.006439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009955 eV added-field ion interaction 12.308461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18236E+01 rms(broyden)= 0.18235E+01 rms(prec ) = 0.22427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6008 2.0099 0.6841 0.6841 0.3843 0.3843 0.1387 0.3164 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.95068897 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399951.23607468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.81155385 PAW double counting = 62693.05327047 -61073.90385294 entropy T*S EENTRO = -0.00364520 eigenvalues EBANDS = -2494.46748018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.77599878 eV energy without entropy = -374.77235358 energy(sigma->0) = -374.77478372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.2228219E+01 (-0.1562928E+00) number of electron 674.0000015 magnetization 53.7913584 augmentation part 200.8901380 magnetization 38.2737228 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.468874 electrons x Angstroem Tr[quadrupol] -14401.725473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006432 eV added-field ion interaction 8.494557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12115E+01 rms(broyden)= 0.12114E+01 rms(prec ) = 0.12730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6505 2.1357 0.8845 0.8845 0.6190 0.3490 0.3490 0.1386 0.2931 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.14030787 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399906.50049141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.14961088 PAW double counting = 62654.89528716 -61035.07101225 entropy T*S EENTRO = -0.01312708 eigenvalues EBANDS = -2535.62433397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.00421786 eV energy without entropy = -376.99109078 energy(sigma->0) = -376.99984217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.5574236E+01 (-0.1474552E+00) number of electron 674.0000015 magnetization 51.4022295 augmentation part 201.0174470 magnetization 35.6383340 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.440038 electrons x Angstroem Tr[quadrupol] -14399.147604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005665 eV added-field ion interaction 10.597957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16789E+01 rms(broyden)= 0.16788E+01 rms(prec ) = 0.21290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 2.1451 0.9991 0.9991 0.5169 0.5169 0.3755 0.3755 0.1385 0.2200 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.24447499 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399867.62625533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.99196140 PAW double counting = 62888.47981551 -61270.71455941 entropy T*S EENTRO = -0.00585971 eigenvalues EBANDS = -2576.96757201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57845362 eV energy without entropy = -382.57259391 energy(sigma->0) = -382.57650038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.2435779E+01 (-0.9908703E-01) number of electron 674.0000015 magnetization 49.6498567 augmentation part 200.6608958 magnetization 34.8050779 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.486019 electrons x Angstroem Tr[quadrupol] -14400.131530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006911 eV added-field ion interaction 11.705369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17628E+01 rms(broyden)= 0.17628E+01 rms(prec ) = 0.22505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 1.9460 1.1942 1.0175 0.6042 0.6042 0.3555 0.3555 0.3582 0.1385 0.2343 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35064085 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399916.88279679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31970852 PAW double counting = 62946.94308178 -61328.56294595 entropy T*S EENTRO = -0.01771401 eigenvalues EBANDS = -2531.18374755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.01423222 eV energy without entropy = -384.99651821 energy(sigma->0) = -385.00832755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) :-0.1391655E+01 (-0.6011034E-01) number of electron 674.0000015 magnetization 47.0552559 augmentation part 200.4451083 magnetization 31.7002157 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.411951 electrons x Angstroem Tr[quadrupol] -14401.673810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004965 eV added-field ion interaction 9.921501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13711E+01 rms(broyden)= 0.13711E+01 rms(prec ) = 0.17751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 1.8292 1.8292 0.9750 0.6211 0.6211 0.6657 0.3496 0.3496 0.1385 0.2471 0.2005 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56871892 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399966.11072926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.23915703 PAW double counting = 62831.90175056 -61211.57940260 entropy T*S EENTRO = -0.01259240 eigenvalues EBANDS = -2482.43233054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.40588735 eV energy without entropy = -386.39329496 energy(sigma->0) = -386.40168989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) :-0.2999721E+01 (-0.1023865E+00) number of electron 674.0000015 magnetization 44.5916266 augmentation part 200.2592406 magnetization 30.0484435 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.490699 electrons x Angstroem Tr[quadrupol] -14403.322680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007044 eV added-field ion interaction 11.818093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86801E+00 rms(broyden)= 0.86796E+00 rms(prec ) = 0.98138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 2.0290 1.8553 1.0411 0.6422 0.6422 0.7033 0.3559 0.3559 0.3184 0.1385 0.2568 0.2063 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46323154 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400007.86323236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.70977273 PAW double counting = 62847.31126274 -61226.91681884 entropy T*S EENTRO = -0.01027609 eigenvalues EBANDS = -2443.11908909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.40560844 eV energy without entropy = -389.39533235 energy(sigma->0) = -389.40218308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.3436895E+01 (-0.7216774E-01) number of electron 674.0000015 magnetization 41.2542118 augmentation part 200.3190724 magnetization 27.4478585 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.607209 electrons x Angstroem Tr[quadrupol] -14404.477620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010787 eV added-field ion interaction 30.929333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60994E+00 rms(broyden)= 0.60990E+00 rms(prec ) = 0.62707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.3009 2.0049 0.9766 0.9766 0.6912 0.6912 0.5317 0.3555 0.3555 0.3191 0.1385 0.2404 0.2023 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.57072896 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400010.67408687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.00310654 PAW double counting = 62851.02391620 -61231.15958128 entropy T*S EENTRO = -0.01458510 eigenvalues EBANDS = -2459.61154275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.84250336 eV energy without entropy = -392.82791827 energy(sigma->0) = -392.83764167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11582 total energy-change (2. order) :-0.4136241E+01 (-0.1067010E+00) number of electron 674.0000015 magnetization 38.6979537 augmentation part 200.3858171 magnetization 26.1608755 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.647598 electrons x Angstroem Tr[quadrupol] -14404.528482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012269 eV added-field ion interaction 36.851038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60158E+00 rms(broyden)= 0.60157E+00 rms(prec ) = 0.63146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 2.5193 2.0436 1.0541 1.0541 0.7051 0.7051 0.4756 0.4756 0.3534 0.3534 0.1385 0.2669 0.2451 0.2052 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.49095159 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399998.71849410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.17385469 PAW double counting = 62775.11338687 -61155.15365795 entropy T*S EENTRO = -0.01529061 eigenvalues EBANDS = -2478.88903552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.97874409 eV energy without entropy = -396.96345348 energy(sigma->0) = -396.97364722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.2474251E+01 (-0.6221471E-01) number of electron 674.0000015 magnetization 34.5571801 augmentation part 200.3927850 magnetization 22.9366999 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.623487 electrons x Angstroem Tr[quadrupol] -14404.441039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011373 eV added-field ion interaction 33.618768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53196E+00 rms(broyden)= 0.53195E+00 rms(prec ) = 0.54768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 2.8464 2.1955 1.1400 1.1400 0.6711 0.6711 0.6874 0.6874 0.3537 0.3537 0.1385 0.3060 0.2510 0.2017 0.2017 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.25957730 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399995.75066324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.44213244 PAW double counting = 62719.38292721 -61099.19503281 entropy T*S EENTRO = -0.01844395 eigenvalues EBANDS = -2479.59303271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.45299483 eV energy without entropy = -399.43455088 energy(sigma->0) = -399.44684685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12346 total energy-change (2. order) :-0.4330640E+01 (-0.1424672E+00) number of electron 674.0000015 magnetization 29.0444600 augmentation part 200.2683833 magnetization 19.0124136 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.570569 electrons x Angstroem Tr[quadrupol] -14405.015400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009524 eV added-field ion interaction 27.360627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51235E+00 rms(broyden)= 0.51234E+00 rms(prec ) = 0.53106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8099 3.6655 2.2990 1.2493 1.2493 0.6705 0.6705 0.7897 0.7897 0.3540 0.3540 0.4012 0.1385 0.2935 0.2432 0.1925 0.2043 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.00328541 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400008.87407347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.27875176 PAW double counting = 62627.65361566 -61006.82610886 entropy T*S EENTRO = -0.01349085 eigenvalues EBANDS = -2462.02515549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.78363491 eV energy without entropy = -403.77014405 energy(sigma->0) = -403.77913796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12909 total energy-change (2. order) :-0.4422543E+01 (-0.1988280E+00) number of electron 674.0000015 magnetization 22.3996312 augmentation part 200.0989968 magnetization 14.4445385 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.448483 electrons x Angstroem Tr[quadrupol] -14405.811161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005884 eV added-field ion interaction 18.830022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47360E+00 rms(broyden)= 0.47358E+00 rms(prec ) = 0.48949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 5.8087 2.2515 1.3630 1.3630 0.9094 0.9094 0.6792 0.6792 0.5087 0.3542 0.3542 0.3238 0.1385 0.2655 0.2481 0.2045 0.1954 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.47631992 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400023.90794727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.98540441 PAW double counting = 62498.60872339 -60876.93025922 entropy T*S EENTRO = -0.02376798 eigenvalues EBANDS = -2440.43419226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.20617808 eV energy without entropy = -408.18241010 energy(sigma->0) = -408.19825542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13075 total energy-change (2. order) :-0.3143072E+01 (-0.1918153E+00) number of electron 674.0000015 magnetization 19.2653169 augmentation part 199.9894964 magnetization 14.4263828 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.306134 electrons x Angstroem Tr[quadrupol] -14407.181958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002742 eV added-field ion interaction 11.939965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57899E+00 rms(broyden)= 0.57897E+00 rms(prec ) = 0.59971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 6.1708 2.2887 1.3966 1.3966 0.9169 0.9169 0.6803 0.6803 0.4959 0.3542 0.3542 0.3279 0.1385 0.2687 0.2499 0.2049 0.1958 0.1958 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.58940516 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400039.28883481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63410702 PAW double counting = 62386.22718659 -60764.24169151 entropy T*S EENTRO = -0.02196910 eigenvalues EBANDS = -2419.26699470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34925041 eV energy without entropy = -411.32728130 energy(sigma->0) = -411.34192737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11285 total energy-change (2. order) :-0.1335956E+01 (-0.3199041E-01) number of electron 674.0000015 magnetization 18.7851836 augmentation part 199.9556437 magnetization 15.2100305 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.228240 electrons x Angstroem Tr[quadrupol] -14407.837547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001524 eV added-field ion interaction 6.177947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54417E+00 rms(broyden)= 0.54416E+00 rms(prec ) = 0.55920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 6.2450 2.3007 1.4081 1.4081 0.9134 0.9134 0.6805 0.6805 0.4897 0.3542 0.3542 0.3244 0.1385 0.2647 0.2503 0.2048 0.1952 0.1952 0.1535 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82860492 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400046.96430787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48146017 PAW double counting = 62319.25084380 -60697.00274677 entropy T*S EENTRO = -0.01672136 eigenvalues EBANDS = -2406.28188045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68520662 eV energy without entropy = -412.66848527 energy(sigma->0) = -412.67963284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.3233112E+00 (-0.3178688E-02) number of electron 674.0000015 magnetization 17.4399061 augmentation part 199.9504105 magnetization 14.0437198 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.212656 electrons x Angstroem Tr[quadrupol] -14408.023596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction 6.390613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53440E+00 rms(broyden)= 0.53440E+00 rms(prec ) = 0.54950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 6.7567 2.3229 1.4458 1.4458 0.8966 0.8966 0.6824 0.6824 0.5342 0.5342 0.4934 0.3541 0.3541 0.3215 0.1385 0.2658 0.2478 0.2042 0.1960 0.1960 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04147219 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400048.25727164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18055982 PAW double counting = 62308.95438097 -60686.65643054 entropy T*S EENTRO = -0.01494553 eigenvalues EBANDS = -2405.27582401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.00851780 eV energy without entropy = -412.99357228 energy(sigma->0) = -413.00353596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.4433885E+00 (-0.4698774E-02) number of electron 674.0000015 magnetization 9.2438547 augmentation part 199.9359608 magnetization 6.3613438 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.181550 electrons x Angstroem Tr[quadrupol] -14408.440367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000964 eV added-field ion interaction 5.455835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52700E+00 rms(broyden)= 0.52700E+00 rms(prec ) = 0.54318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 10.3125 2.2693 1.6562 1.6562 1.1816 1.1816 0.6807 0.6807 0.7939 0.7939 0.5756 0.3542 0.3542 0.3541 0.1385 0.3011 0.2553 0.2432 0.2043 0.1976 0.1928 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10705308 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400052.25902573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77448789 PAW double counting = 62287.76171628 -60665.41105753 entropy T*S EENTRO = -0.00879217 eigenvalues EBANDS = -2400.43582902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45190627 eV energy without entropy = -413.44311410 energy(sigma->0) = -413.44897555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14478 total energy-change (2. order) :-0.7336776E+00 (-0.4292040E-01) number of electron 674.0000015 magnetization 7.2658514 augmentation part 199.9788301 magnetization 5.8897656 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.038516 electrons x Angstroem Tr[quadrupol] -14410.398416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.927631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40898E+00 rms(broyden)= 0.40897E+00 rms(prec ) = 0.45515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 13.4117 2.0774 1.9086 1.9086 1.1157 1.1157 0.6822 0.6822 0.7310 0.7310 0.7141 0.4847 0.3542 0.3542 0.3551 0.1385 0.2991 0.2525 0.2458 0.2041 0.1974 0.1933 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57977046 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400066.01782589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96868294 PAW double counting = 62192.54855727 -60570.21858341 entropy T*S EENTRO = 0.00717546 eigenvalues EBANDS = -2382.07290167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18558391 eV energy without entropy = -414.19275937 energy(sigma->0) = -414.18797573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12100 total energy-change (2. order) :-0.3257121E+00 (-0.8783769E-02) number of electron 674.0000015 magnetization 7.5296853 augmentation part 199.9525189 magnetization 6.4422035 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.007434 electrons x Angstroem Tr[quadrupol] -14410.840587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.156867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39610E+00 rms(broyden)= 0.39610E+00 rms(prec ) = 0.43549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2333 14.1879 2.0350 1.9657 1.9657 1.1216 1.1216 0.6830 0.6830 0.8038 0.8038 0.6663 0.5560 0.3542 0.3542 0.3660 0.1385 0.3008 0.2580 0.2442 0.2293 0.2042 0.1974 0.1933 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49531420 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400070.34886299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60635494 PAW double counting = 62229.97472220 -60607.96629976 entropy T*S EENTRO = 0.00510625 eigenvalues EBANDS = -2376.29717173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51129596 eV energy without entropy = -414.51640221 energy(sigma->0) = -414.51299805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.4493485E+00 (-0.5699258E-02) number of electron 674.0000015 magnetization 5.2923688 augmentation part 199.9174312 magnetization 4.1772443 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.029729 electrons x Angstroem Tr[quadrupol] -14410.706369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -0.627307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30873E+00 rms(broyden)= 0.30872E+00 rms(prec ) = 0.32629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 16.7078 2.1327 2.1327 1.9728 1.2391 1.2391 0.9600 0.9600 0.6828 0.6828 0.6259 0.6259 0.4822 0.3542 0.3542 0.3445 0.2995 0.1385 0.2519 0.2453 0.2042 0.1973 0.1931 0.1652 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02484939 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400067.06795733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10869424 PAW double counting = 62279.75460327 -60658.02832725 entropy T*S EENTRO = 0.00951305 eigenvalues EBANDS = -2378.78156081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96064451 eV energy without entropy = -414.97015756 energy(sigma->0) = -414.96381553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.6789461E+00 (-0.5801359E-02) number of electron 674.0000015 magnetization 2.2000236 augmentation part 199.9463615 magnetization 1.3705029 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.084543 electrons x Angstroem Tr[quadrupol] -14411.046090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -1.783897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23036E+00 rms(broyden)= 0.23036E+00 rms(prec ) = 0.24830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 20.4443 2.1526 2.1526 1.8680 1.4927 1.4927 1.0109 1.0109 0.6820 0.6820 0.6555 0.6555 0.5606 0.3542 0.3542 0.3722 0.3324 0.1385 0.2986 0.2515 0.2460 0.2041 0.1974 0.1933 0.1652 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86807596 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400055.94802865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16473889 PAW double counting = 62317.25882706 -60696.07323950 entropy T*S EENTRO = 0.00716617 eigenvalues EBANDS = -2387.93667148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63959062 eV energy without entropy = -415.64675679 energy(sigma->0) = -415.64197934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.3198605E+00 (-0.5600972E-02) number of electron 674.0000015 magnetization 1.9729266 augmentation part 200.0283133 magnetization 1.7513818 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.134308 electrons x Angstroem Tr[quadrupol] -14411.221656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -7.241935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22631E+00 rms(broyden)= 0.22630E+00 rms(prec ) = 0.27199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 21.5879 2.3262 2.3262 1.7849 1.5904 1.5904 0.9635 0.9635 0.6822 0.6822 0.7014 0.7014 0.6173 0.3542 0.3542 0.4365 0.3485 0.1385 0.2993 0.2737 0.2523 0.2449 0.2042 0.1973 0.1933 0.1652 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40971932 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400036.16641861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51302221 PAW double counting = 62309.78922789 -60688.96215781 entropy T*S EENTRO = 0.00484558 eigenvalues EBANDS = -2401.56723063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95945112 eV energy without entropy = -415.96429670 energy(sigma->0) = -415.96106631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.1547639E+00 (-0.1804758E-02) number of electron 674.0000015 magnetization 2.0207356 augmentation part 200.0506987 magnetization 1.8405715 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.107250 electrons x Angstroem Tr[quadrupol] -14410.811322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -4.183018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20637E+00 rms(broyden)= 0.20637E+00 rms(prec ) = 0.25751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 22.2475 2.4525 2.4525 1.8017 1.6152 1.6152 0.9288 0.9288 0.6831 0.6831 0.7612 0.7612 0.6167 0.3542 0.3542 0.4609 0.4609 0.3500 0.1385 0.3026 0.2588 0.2508 0.2445 0.2041 0.1974 0.1932 0.1651 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46882747 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400019.34379199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25133458 PAW double counting = 62325.61491568 -60704.93803951 entropy T*S EENTRO = 0.00414114 eigenvalues EBANDS = -2421.19114329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11421499 eV energy without entropy = -416.11835613 energy(sigma->0) = -416.11559537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.9859821E-01 (-0.1028581E-02) number of electron 674.0000015 magnetization 1.4986375 augmentation part 200.0593968 magnetization 1.2986127 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.078383 electrons x Angstroem Tr[quadrupol] -14410.290378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -2.355533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17381E+00 rms(broyden)= 0.17381E+00 rms(prec ) = 0.21345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 23.2863 2.5576 2.5576 1.6846 1.6846 1.7369 1.0032 1.0032 0.6835 0.6835 0.8064 0.8064 0.5953 0.5953 0.5265 0.3542 0.3542 0.3549 0.1385 0.3090 0.2941 0.2522 0.2454 0.2343 0.2041 0.1974 0.1933 0.1652 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29646937 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -400005.12222287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09370233 PAW double counting = 62340.22712553 -60719.63024668 entropy T*S EENTRO = 0.00345380 eigenvalues EBANDS = -2437.10063561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21281320 eV energy without entropy = -416.21626700 energy(sigma->0) = -416.21396447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.7238508E-01 (-0.7796863E-03) number of electron 674.0000015 magnetization 0.9319757 augmentation part 200.0794048 magnetization 0.8312181 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.056881 electrons x Angstroem Tr[quadrupol] -14409.788994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -1.539658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15123E+00 rms(broyden)= 0.15123E+00 rms(prec ) = 0.17908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 23.8552 2.6731 2.6731 1.7539 1.7539 1.6357 1.0512 1.0512 0.8458 0.8458 0.6832 0.6832 0.6221 0.6221 0.5370 0.3542 0.3542 0.3594 0.3287 0.3011 0.1385 0.2520 0.2520 0.2440 0.2041 0.1974 0.1933 0.1651 0.1705 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11242970 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399988.92061425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92904664 PAW double counting = 62344.28986359 -60723.77658781 entropy T*S EENTRO = 0.00344674 eigenvalues EBANDS = -2453.94232382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28519828 eV energy without entropy = -416.28864502 energy(sigma->0) = -416.28634719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.9323264E-01 (-0.7176954E-03) number of electron 674.0000015 magnetization 0.9038278 augmentation part 200.1079320 magnetization 0.9152370 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.023313 electrons x Angstroem Tr[quadrupol] -14409.190687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.561472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12066E+00 rms(broyden)= 0.12066E+00 rms(prec ) = 0.14340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 23.8574 2.7742 2.7742 1.8387 1.8387 1.5382 1.0862 1.0862 0.8917 0.8917 0.6827 0.6827 0.6281 0.6281 0.5747 0.3542 0.3542 0.3693 0.3693 0.3309 0.1385 0.2983 0.2517 0.2487 0.2430 0.2041 0.1974 0.1933 0.1651 0.1706 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09069466 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399969.90107899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73223712 PAW double counting = 62348.63364643 -60728.22886857 entropy T*S EENTRO = 0.00270308 eigenvalues EBANDS = -2473.72730557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37843092 eV energy without entropy = -416.38113400 energy(sigma->0) = -416.37933194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.9573068E-01 (-0.4544945E-03) number of electron 674.0000015 magnetization 1.1357581 augmentation part 200.1271396 magnetization 1.1456608 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.014082 electrons x Angstroem Tr[quadrupol] -14408.582198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.633274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95118E-01 rms(broyden)= 0.95117E-01 rms(prec ) = 0.11208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 23.7226 2.8334 2.8334 1.8667 1.8667 1.5503 1.1337 1.1337 0.8879 0.8879 0.6825 0.6825 0.6852 0.6852 0.5823 0.4935 0.4935 0.3542 0.3542 0.3564 0.1385 0.3102 0.2981 0.2527 0.2466 0.2431 0.2041 0.1974 0.1933 0.1651 0.1706 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28545078 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399952.86993589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57934770 PAW double counting = 62356.84162849 -60736.52202096 entropy T*S EENTRO = 0.00256582 eigenvalues EBANDS = -2491.81073847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47416160 eV energy without entropy = -416.47672742 energy(sigma->0) = -416.47501687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.8126281E-01 (-0.3849442E-03) number of electron 674.0000015 magnetization 1.1037094 augmentation part 200.1379015 magnetization 1.0538813 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.061295 electrons x Angstroem Tr[quadrupol] -14407.955724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 3.305061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82665E-01 rms(broyden)= 0.82664E-01 rms(prec ) = 0.99159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 23.8419 2.8426 2.8426 1.9023 1.9023 1.7232 1.2003 1.2003 0.9694 0.9694 0.6829 0.6829 0.7687 0.7687 0.5771 0.5771 0.5216 0.3542 0.3542 0.3578 0.1385 0.3246 0.3092 0.2960 0.2523 0.2467 0.2426 0.2041 0.1974 0.1933 0.1651 0.1706 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95713325 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399937.33032987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47449557 PAW double counting = 62363.75194598 -60743.46100066 entropy T*S EENTRO = 0.00229600 eigenvalues EBANDS = -2509.96950562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55542441 eV energy without entropy = -416.55772041 energy(sigma->0) = -416.55618975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) :-0.6433435E-01 (-0.4728912E-03) number of electron 674.0000015 magnetization 0.9198493 augmentation part 200.1523220 magnetization 0.8477085 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.120435 electrons x Angstroem Tr[quadrupol] -14407.032341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 6.493944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75441E-01 rms(broyden)= 0.75439E-01 rms(prec ) = 0.91669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 23.9360 2.8101 2.8101 1.9982 1.9982 1.9548 1.2169 1.2169 1.0160 1.0160 0.6830 0.6830 0.8071 0.8071 0.5961 0.5961 0.5418 0.3542 0.3542 0.3947 0.3670 0.1385 0.3208 0.3002 0.2667 0.2525 0.2457 0.2433 0.2041 0.1974 0.1933 0.1706 0.1651 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14570233 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399913.70127881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36543979 PAW double counting = 62363.63442021 -60743.32135502 entropy T*S EENTRO = 0.00208523 eigenvalues EBANDS = -2536.76431343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61975876 eV energy without entropy = -416.62184399 energy(sigma->0) = -416.62045384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.4763742E-01 (-0.3999028E-03) number of electron 674.0000015 magnetization 0.7400957 augmentation part 200.1630756 magnetization 0.6787697 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.163753 electrons x Angstroem Tr[quadrupol] -14406.190462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 7.852489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67436E-01 rms(broyden)= 0.67434E-01 rms(prec ) = 0.79439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 23.9578 3.6834 2.3000 2.3000 2.0885 2.0885 1.2827 1.2827 0.9883 0.9883 0.9128 0.9128 0.6829 0.6829 0.6353 0.6353 0.5664 0.3542 0.3542 0.4627 0.3655 0.3346 0.1385 0.3049 0.2916 0.2528 0.2460 0.2429 0.2041 0.1974 0.1933 0.1885 0.1706 0.1651 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.50388727 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399893.05579145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27158283 PAW double counting = 62362.63449747 -60742.30360362 entropy T*S EENTRO = 0.00245664 eigenvalues EBANDS = -2558.73996625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66739618 eV energy without entropy = -416.66985282 energy(sigma->0) = -416.66821506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12733 total energy-change (2. order) :-0.8333781E-01 (-0.9823065E-03) number of electron 674.0000015 magnetization 0.7220388 augmentation part 200.1780011 magnetization 0.6532488 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.232627 electrons x Angstroem Tr[quadrupol] -14404.773286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction 9.767079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44823E-01 rms(broyden)= 0.44820E-01 rms(prec ) = 0.47469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 23.8629 4.8180 2.5374 2.5374 1.9411 1.9411 1.3732 1.3732 0.9876 0.9876 0.9272 0.9272 0.6829 0.6829 0.6378 0.6378 0.6132 0.5451 0.3542 0.3542 0.4255 0.3641 0.1385 0.3221 0.3007 0.2823 0.2523 0.2467 0.2424 0.2041 0.1974 0.1933 0.1651 0.1674 0.1707 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41767868 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399859.57219543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12285095 PAW double counting = 62366.34844569 -60746.01541725 entropy T*S EENTRO = 0.00197194 eigenvalues EBANDS = -2594.07360951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75073399 eV energy without entropy = -416.75270593 energy(sigma->0) = -416.75139130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12715 total energy-change (2. order) :-0.6769913E-01 (-0.1012453E-02) number of electron 674.0000015 magnetization 0.6050894 augmentation part 200.1894901 magnetization 0.5020191 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.300234 electrons x Angstroem Tr[quadrupol] -14403.372884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002637 eV added-field ion interaction 11.709831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44977E-01 rms(broyden)= 0.44974E-01 rms(prec ) = 0.50647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 23.8750 5.8350 2.6131 2.6131 1.9016 1.9016 1.3413 1.3413 1.2851 1.0169 1.0169 0.6829 0.6829 0.7982 0.7982 0.6361 0.6361 0.5944 0.3542 0.3542 0.4627 0.3727 0.3451 0.1385 0.3100 0.2962 0.2672 0.2520 0.2468 0.2420 0.2041 0.1974 0.1933 0.1707 0.1651 0.1682 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35937590 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399827.86930015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01015832 PAW double counting = 62373.37953087 -60753.05555944 entropy T*S EENTRO = 0.00226068 eigenvalues EBANDS = -2627.66444023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81843312 eV energy without entropy = -416.82069380 energy(sigma->0) = -416.81918668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.5783126E-01 (-0.3314722E-03) number of electron 674.0000015 magnetization 0.4269492 augmentation part 200.1938144 magnetization 0.3324572 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.320500 electrons x Angstroem Tr[quadrupol] -14402.760126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003005 eV added-field ion interaction 11.543986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42873E-01 rms(broyden)= 0.42873E-01 rms(prec ) = 0.48808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 23.9935 6.2876 2.6740 2.6740 1.9449 1.8885 1.8885 1.1692 1.1692 1.0515 1.0515 0.6829 0.6829 0.8219 0.8219 0.6515 0.6515 0.6158 0.3542 0.3542 0.4878 0.4549 0.3654 0.1385 0.3270 0.3048 0.2968 0.2594 0.2526 0.2461 0.2423 0.2041 0.1974 0.1933 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.19316362 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399814.99230184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93265166 PAW double counting = 62376.62882513 -60756.32820968 entropy T*S EENTRO = 0.00240528 eigenvalues EBANDS = -2640.33233948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87626437 eV energy without entropy = -416.87866965 energy(sigma->0) = -416.87706613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4994065E-01 (-0.2008867E-03) number of electron 674.0000015 magnetization 0.2042083 augmentation part 200.1941756 magnetization 0.1413719 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.318428 electrons x Angstroem Tr[quadrupol] -14402.591422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002966 eV added-field ion interaction 11.469381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33862E-01 rms(broyden)= 0.33861E-01 rms(prec ) = 0.38132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 24.2081 7.4268 2.6241 2.6241 2.5759 1.9049 1.9049 1.2350 1.2350 0.9924 0.9924 0.9549 0.9549 0.6829 0.6829 0.7253 0.6603 0.6603 0.5799 0.4747 0.3542 0.3542 0.3722 0.3548 0.1385 0.3196 0.3012 0.2850 0.2533 0.2479 0.2479 0.2416 0.2041 0.1974 0.1933 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11859653 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399811.46132339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87474565 PAW double counting = 62377.28322229 -60757.00692641 entropy T*S EENTRO = 0.00240767 eigenvalues EBANDS = -2643.75646830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92620503 eV energy without entropy = -416.92861269 energy(sigma->0) = -416.92700758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12123 total energy-change (2. order) :-0.8483573E-01 (-0.5008357E-03) number of electron 674.0000015 magnetization 0.0950153 augmentation part 200.1933350 magnetization 0.0713735 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.314618 electrons x Angstroem Tr[quadrupol] -14402.296510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002896 eV added-field ion interaction 11.332133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27777E-01 rms(broyden)= 0.27776E-01 rms(prec ) = 0.31830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 24.3185 8.3897 2.8866 2.5435 2.5435 1.8893 1.8893 1.3859 1.3859 1.0197 1.0197 0.9462 0.9462 0.6829 0.6829 0.7156 0.6562 0.6562 0.5916 0.5629 0.3542 0.3542 0.4566 0.3752 0.3469 0.1385 0.3138 0.3000 0.2809 0.2519 0.2484 0.2453 0.2419 0.2041 0.1974 0.1933 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.98141991 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399805.82916928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78765588 PAW double counting = 62377.57274795 -60757.32345587 entropy T*S EENTRO = 0.00261709 eigenvalues EBANDS = -2649.22239737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01104076 eV energy without entropy = -417.01365785 energy(sigma->0) = -417.01191312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.6226688E-01 (-0.2452975E-03) number of electron 674.0000015 magnetization -0.0350584 augmentation part 200.1907229 magnetization -0.0388172 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.309419 electrons x Angstroem Tr[quadrupol] -14402.139527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002801 eV added-field ion interaction 11.144875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23144E-01 rms(broyden)= 0.23143E-01 rms(prec ) = 0.27544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 24.4694 9.2310 2.8498 2.8498 2.7304 1.8765 1.8765 1.4763 1.4763 1.0800 1.0800 0.9284 0.9284 0.6829 0.6829 0.8102 0.8102 0.6449 0.6449 0.5967 0.3542 0.3542 0.4737 0.3857 0.3625 0.1385 0.3251 0.3066 0.2996 0.2760 0.2526 0.2462 0.2462 0.2413 0.2041 0.1974 0.1933 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79425650 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399803.07036051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72648851 PAW double counting = 62377.77402681 -60757.53703750 entropy T*S EENTRO = 0.00252800 eigenvalues EBANDS = -2651.78275038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07330763 eV energy without entropy = -417.07583563 energy(sigma->0) = -417.07415030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.5571580E-01 (-0.2232808E-03) number of electron 674.0000015 magnetization -0.0942544 augmentation part 200.1841344 magnetization -0.0701510 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.286020 electrons x Angstroem Tr[quadrupol] -14402.227357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002393 eV added-field ion interaction 10.302062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15991E-01 rms(broyden)= 0.15990E-01 rms(prec ) = 0.19414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 24.5983 9.8221 3.0928 3.0928 2.1867 2.1867 1.8759 1.8759 1.2485 1.1024 1.1024 0.9303 0.9303 0.9096 0.9096 0.6829 0.6829 0.6531 0.6531 0.5946 0.5579 0.3542 0.3542 0.4717 0.3749 0.3563 0.1385 0.3203 0.3044 0.2970 0.2734 0.2523 0.2466 0.2453 0.2412 0.2041 0.1974 0.1933 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.95185092 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399806.08055547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67621475 PAW double counting = 62376.33269216 -60756.10203388 entropy T*S EENTRO = 0.00236606 eigenvalues EBANDS = -2647.92909890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12902344 eV energy without entropy = -417.13138950 energy(sigma->0) = -417.12981213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.2241745E-01 (-0.6171104E-04) number of electron 674.0000015 magnetization -0.0957716 augmentation part 200.1805866 magnetization -0.0589469 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.270653 electrons x Angstroem Tr[quadrupol] -14402.337546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002143 eV added-field ion interaction 9.748562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12095E-01 rms(broyden)= 0.12094E-01 rms(prec ) = 0.14356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 24.6206 10.2767 3.2898 3.2898 2.4195 2.4195 1.8459 1.8459 1.1479 1.1479 1.1681 0.9466 0.9466 0.9609 0.9609 0.6829 0.6829 0.6621 0.6621 0.6178 0.6178 0.3542 0.3542 0.4769 0.3913 0.3724 0.3483 0.1385 0.3202 0.3024 0.2941 0.2721 0.2522 0.2468 0.2450 0.2413 0.2041 0.1974 0.1933 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39860098 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399809.09870040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65954116 PAW double counting = 62373.31839902 -60753.06851753 entropy T*S EENTRO = 0.00234954 eigenvalues EBANDS = -2644.38265460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15144089 eV energy without entropy = -417.15379043 energy(sigma->0) = -417.15222407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.2075419E-01 (-0.4651701E-04) number of electron 674.0000015 magnetization -0.0556866 augmentation part 200.1769253 magnetization -0.0190220 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.254546 electrons x Angstroem Tr[quadrupol] -14402.467180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001896 eV added-field ion interaction 9.168408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10037E-01 rms(broyden)= 0.10036E-01 rms(prec ) = 0.11940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 24.5565 10.6403 3.4306 3.4306 2.6060 2.6060 1.8391 1.8391 1.2062 1.2062 1.2221 0.9837 0.9837 0.9112 0.9112 0.6829 0.6829 0.6883 0.6883 0.6666 0.6666 0.5280 0.3542 0.3542 0.4644 0.3814 0.3590 0.1385 0.3246 0.3082 0.3004 0.2835 0.2041 0.1974 0.1933 0.2675 0.2525 0.2412 0.2458 0.2458 0.1707 0.1651 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81869477 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399812.79013673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64911382 PAW double counting = 62370.76106850 -60750.48618523 entropy T*S EENTRO = 0.00235119 eigenvalues EBANDS = -2640.14664233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17219508 eV energy without entropy = -417.17454627 energy(sigma->0) = -417.17297881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.1637265E-01 (-0.3033906E-04) number of electron 674.0000015 magnetization -0.0212268 augmentation part 200.1738512 magnetization 0.0049620 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.242367 electrons x Angstroem Tr[quadrupol] -14402.604924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001719 eV added-field ion interaction 9.452886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85697E-02 rms(broyden)= 0.85693E-02 rms(prec ) = 0.10497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5626 24.4561 10.8898 2.9796 2.5490 2.5490 1.8235 1.8235 1.3084 1.1000 1.1000 0.9474 0.8688 0.8688 0.6913 0.6690 0.6690 0.5550 0.5550 0.4291 0.4291 0.4498 0.4071 0.3674 0.3500 0.3087 0.3087 0.2965 0.1792 0.1713 0.1651 0.1666 0.1681 0.1948 0.1928 0.2741 0.2588 0.2520 0.2426 0.2426 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.10334974 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399815.85581416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64356456 PAW double counting = 62369.75313689 -60749.46064532 entropy T*S EENTRO = 0.00233630 eigenvalues EBANDS = -2637.39403669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18856773 eV energy without entropy = -417.19090403 energy(sigma->0) = -417.18934650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.1033015E-01 (-0.1677074E-04) number of electron 674.0000015 magnetization -0.0189621 augmentation part 200.1723347 magnetization -0.0047282 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.235322 electrons x Angstroem Tr[quadrupol] -14402.684987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001620 eV added-field ion interaction 9.880236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58827E-02 rms(broyden)= 0.58823E-02 rms(prec ) = 0.83673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 24.4598 11.3356 2.9992 2.6237 2.6237 1.8461 1.8461 1.3769 1.3769 1.1078 1.1078 0.8371 0.8371 0.6836 0.6836 0.6818 0.6818 0.5190 0.5190 0.4080 0.4080 0.4760 0.3880 0.3647 0.3402 0.3201 0.1710 0.1652 0.1666 0.1680 0.1862 0.1940 0.1931 0.3021 0.2977 0.2733 0.2521 0.2436 0.2436 0.2451 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53079797 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399817.34876818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64212366 PAW double counting = 62367.03185917 -60746.70512132 entropy T*S EENTRO = 0.00242405 eigenvalues EBANDS = -2636.37175417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19889789 eV energy without entropy = -417.20132194 energy(sigma->0) = -417.19970590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9335 total energy-change (2. order) :-0.5646626E-02 (-0.9598122E-05) number of electron 674.0000015 magnetization -0.0152013 augmentation part 200.1725837 magnetization -0.0052263 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.229908 electrons x Angstroem Tr[quadrupol] -14402.719123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001546 eV added-field ion interaction 9.652926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50612E-02 rms(broyden)= 0.50610E-02 rms(prec ) = 0.72698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 24.4415 11.7530 3.1049 2.7352 2.7352 1.8230 1.8230 1.5778 1.5778 1.1575 1.1575 0.8364 0.8364 0.7551 0.7551 0.6658 0.6658 0.5296 0.5296 0.3981 0.3981 0.4922 0.4337 0.3755 0.3629 0.1709 0.1652 0.1666 0.1680 0.1931 0.1931 0.1923 0.3260 0.3200 0.3019 0.2969 0.2724 0.2566 0.2431 0.2431 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30356237 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399818.38847406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63947524 PAW double counting = 62367.41570599 -60747.09335948 entropy T*S EENTRO = 0.00248262 eigenvalues EBANDS = -2635.10347812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20454451 eV energy without entropy = -417.20702714 energy(sigma->0) = -417.20537205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8905 total energy-change (2. order) :-0.3018693E-02 (-0.8115346E-05) number of electron 674.0000015 magnetization -0.0081275 augmentation part 200.1728629 magnetization -0.0017685 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.225073 electrons x Angstroem Tr[quadrupol] -14402.891863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001482 eV added-field ion interaction 12.136035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37763E-02 rms(broyden)= 0.37761E-02 rms(prec ) = 0.51370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 24.3992 11.9879 3.2834 2.7243 2.7243 1.8242 1.8242 1.7330 1.7330 1.1492 1.1492 0.8617 0.8617 0.8167 0.8167 0.6451 0.6451 0.5706 0.5706 0.5351 0.4845 0.3894 0.3894 0.3880 0.3737 0.3562 0.1708 0.1652 0.1680 0.1666 0.1958 0.1958 0.1922 0.3131 0.3131 0.3006 0.2979 0.2730 0.2567 0.2432 0.2441 0.2475 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.78673519 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399819.47729749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63890664 PAW double counting = 62367.71660890 -60747.39894309 entropy T*S EENTRO = 0.00249461 eigenvalues EBANDS = -2636.49560889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20756321 eV energy without entropy = -417.21005782 energy(sigma->0) = -417.20839474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7502 total energy-change (2. order) :-0.7509229E-03 (-0.2349236E-05) number of electron 674.0000015 magnetization -0.0038361 augmentation part 200.1732470 magnetization 0.0002818 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.222427 electrons x Angstroem Tr[quadrupol] -14402.784071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001447 eV added-field ion interaction 9.338826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27969E-02 rms(broyden)= 0.27968E-02 rms(prec ) = 0.37532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 24.3809 12.0952 3.4186 2.6520 2.6520 2.1128 1.8257 1.8257 1.5595 1.1306 1.1306 0.8958 0.8958 0.8658 0.8658 0.6190 0.6190 0.6611 0.6611 0.5168 0.5168 0.3838 0.3838 0.4699 0.3866 0.3664 0.3474 0.1708 0.1652 0.1680 0.1666 0.1945 0.1945 0.1921 0.3116 0.3083 0.3001 0.2896 0.2721 0.2566 0.2431 0.2431 0.2471 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98956111 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399820.21313152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63926744 PAW double counting = 62367.99905759 -60747.68465552 entropy T*S EENTRO = 0.00248899 eigenvalues EBANDS = -2632.96044316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20831413 eV energy without entropy = -417.21080312 energy(sigma->0) = -417.20914379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6533 total energy-change (2. order) :-0.2196046E-03 (-0.9813328E-06) number of electron 674.0000015 magnetization -0.0063697 augmentation part 200.1733546 magnetization -0.0033906 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.221541 electrons x Angstroem Tr[quadrupol] -14402.765657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001436 eV added-field ion interaction 8.640606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20503E-02 rms(broyden)= 0.20502E-02 rms(prec ) = 0.27403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 20.9023 10.7641 3.0017 2.4100 2.0940 2.0229 1.6355 1.6355 1.4925 0.9661 0.8560 0.8560 0.7157 0.7157 0.7843 0.6114 0.5686 0.5686 0.4615 0.4615 0.4000 0.1366 0.3771 0.1647 0.1707 0.1667 0.1680 0.1912 0.1964 0.3536 0.3324 0.3146 0.3005 0.2888 0.2738 0.2710 0.2531 0.2412 0.2476 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.29135223 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399820.59269063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63956510 PAW double counting = 62368.04254376 -60747.72819525 entropy T*S EENTRO = 0.00248005 eigenvalues EBANDS = -2631.88312992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20853373 eV energy without entropy = -417.21101378 energy(sigma->0) = -417.20936042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6486 total energy-change (2. order) : 0.1501152E-03 (-0.7238818E-06) number of electron 674.0000015 magnetization -0.0061055 augmentation part 200.1734188 magnetization -0.0024020 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.220352 electrons x Angstroem Tr[quadrupol] -14402.793705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction 8.594267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10362E-02 rms(broyden)= 0.10359E-02 rms(prec ) = 0.11553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 20.9262 11.0070 3.1797 2.4046 2.1473 1.9181 1.6671 1.6671 1.5186 1.0847 0.8923 0.8923 0.7444 0.7444 0.8005 0.6643 0.5644 0.5644 0.4952 0.4952 0.4193 0.3938 0.1365 0.3686 0.3512 0.1960 0.1908 0.1647 0.1706 0.1667 0.1680 0.3227 0.3163 0.2974 0.2887 0.2729 0.2665 0.2528 0.2412 0.2476 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24502900 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399821.24396141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64084479 PAW double counting = 62367.96602337 -60747.65115314 entropy T*S EENTRO = 0.00248806 eigenvalues EBANDS = -2631.18719523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20838362 eV energy without entropy = -417.21087168 energy(sigma->0) = -417.20921297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6058 total energy-change (2. order) :-0.2138249E-03 (-0.4469570E-06) number of electron 674.0000015 magnetization -0.0035522 augmentation part 200.1733844 magnetization -0.0001692 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.219631 electrons x Angstroem Tr[quadrupol] -14402.836096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction 9.221446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75415E-03 rms(broyden)= 0.75380E-03 rms(prec ) = 0.83530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 21.0288 11.2032 3.2845 2.4157 2.1711 1.6992 1.6992 1.7434 1.5773 1.2794 0.9068 0.9068 0.7623 0.7623 0.7752 0.7752 0.5788 0.5788 0.5763 0.5122 0.4387 0.3937 0.3801 0.1354 0.3585 0.3436 0.1956 0.1912 0.1647 0.1667 0.1680 0.1705 0.3141 0.3141 0.2917 0.2917 0.2731 0.2634 0.2533 0.2412 0.2477 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87221754 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399821.46551972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64115197 PAW double counting = 62367.87857048 -60747.56220660 entropy T*S EENTRO = 0.00248735 eigenvalues EBANDS = -2631.59483938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20859744 eV energy without entropy = -417.21108479 energy(sigma->0) = -417.20942656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5033 total energy-change (2. order) :-0.1519979E-03 (-0.2940953E-06) number of electron 674.0000015 magnetization -0.0005965 augmentation part 200.1733637 magnetization 0.0020018 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.219105 electrons x Angstroem Tr[quadrupol] -14402.876451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001404 eV added-field ion interaction 9.853089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55675E-03 rms(broyden)= 0.55630E-03 rms(prec ) = 0.60282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 21.1827 11.3620 3.3889 2.4980 2.0963 1.7973 1.7973 1.5944 1.5944 1.5637 1.1029 0.8583 0.8583 0.7582 0.7582 0.8063 0.6678 0.5669 0.5669 0.5337 0.4472 0.1326 0.3954 0.3868 0.1648 0.1667 0.1679 0.1705 0.1911 0.1948 0.3652 0.3565 0.3317 0.3160 0.3006 0.2897 0.2862 0.2729 0.2535 0.2535 0.2411 0.2477 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50386645 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399821.65536440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64152687 PAW double counting = 62367.87863673 -60747.56142173 entropy T*S EENTRO = 0.00248174 eigenvalues EBANDS = -2632.03801604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20874944 eV energy without entropy = -417.21123118 energy(sigma->0) = -417.20957669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4848 total energy-change (2. order) :-0.1453274E-03 (-0.2837092E-06) number of electron 674.0000015 magnetization 0.0004617 augmentation part 200.1733172 magnetization 0.0021617 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.218652 electrons x Angstroem Tr[quadrupol] -14402.915957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001399 eV added-field ion interaction 10.485089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38393E-03 rms(broyden)= 0.38330E-03 rms(prec ) = 0.42413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 21.2841 11.4561 3.4912 2.6113 1.9905 1.9905 1.9412 1.5407 1.5407 1.6025 1.2285 0.8758 0.8758 0.7623 0.7623 0.7670 0.7301 0.5794 0.5516 0.5516 0.4638 0.4638 0.1318 0.3956 0.3862 0.3672 0.3507 0.1648 0.1667 0.1679 0.1705 0.1911 0.1950 0.3196 0.3196 0.2968 0.2892 0.2784 0.2728 0.2410 0.2513 0.2513 0.2450 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13587264 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399821.83835873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64178926 PAW double counting = 62367.95208883 -60747.63465973 entropy T*S EENTRO = 0.00248603 eigenvalues EBANDS = -2632.48765400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20889477 eV energy without entropy = -417.21138079 energy(sigma->0) = -417.20972344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4033 total energy-change (2. order) :-0.1334062E-03 (-0.1730298E-06) number of electron 674.0000015 magnetization 0.0003092 augmentation part 200.1733025 magnetization 0.0015526 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.218327 electrons x Angstroem Tr[quadrupol] -14402.952285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction 11.120904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27173E-03 rms(broyden)= 0.27084E-03 rms(prec ) = 0.30439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 15.8461 11.3085 2.6708 2.6708 2.3930 2.0686 1.9315 1.2663 1.0272 1.0272 1.1020 0.9447 0.7763 0.6609 0.6609 0.5756 0.5756 0.5615 0.4776 0.4074 0.3876 0.3598 0.3598 0.1469 0.1657 0.1687 0.1687 0.1681 0.2037 0.3307 0.3196 0.3196 0.2971 0.2764 0.2701 0.2382 0.2550 0.2501 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.77169144 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399821.94295290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64179908 PAW double counting = 62368.01928501 -60747.70207228 entropy T*S EENTRO = 0.00248159 eigenvalues EBANDS = -2633.01880105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20902818 eV energy without entropy = -417.21150977 energy(sigma->0) = -417.20985537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3997 total energy-change (2. order) :-0.1694707E-03 (-0.1693816E-06) number of electron 674.0000015 magnetization -0.0001145 augmentation part 200.1733101 magnetization 0.0009443 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.218128 electrons x Angstroem Tr[quadrupol] -14402.986246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001392 eV added-field ion interaction 11.761562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27074E-03 rms(broyden)= 0.26985E-03 rms(prec ) = 0.33068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 15.8597 11.3139 2.8466 2.8466 2.3698 2.2096 1.9291 1.2754 1.1872 1.1872 1.0368 1.0368 0.7535 0.7467 0.6713 0.5953 0.5395 0.5395 0.5174 0.4748 0.1437 0.4029 0.1656 0.1689 0.1681 0.1681 0.2035 0.3744 0.3543 0.3543 0.3315 0.3189 0.3189 0.2969 0.2761 0.2700 0.2550 0.2386 0.2501 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.41235257 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399821.99683527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64169184 PAW double counting = 62368.05068610 -60747.73364086 entropy T*S EENTRO = 0.00248148 eigenvalues EBANDS = -2633.60547444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20919765 eV energy without entropy = -417.21167912 energy(sigma->0) = -417.21002480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3654 total energy-change (2. order) :-0.1133318E-03 (-0.1224980E-06) number of electron 674.0000015 magnetization -0.0005603 augmentation part 200.1733142 magnetization 0.0004343 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.217819 electrons x Angstroem Tr[quadrupol] -14403.022357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 12.394798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20737E-03 rms(broyden)= 0.20621E-03 rms(prec ) = 0.23851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 15.8759 11.3304 3.4554 2.6437 2.3934 2.3416 1.9087 1.6607 1.2522 1.1116 1.0339 1.0339 0.7839 0.7839 0.6350 0.6350 0.5808 0.5808 0.5392 0.4613 0.4380 0.3985 0.1438 0.1656 0.1689 0.1681 0.1681 0.2033 0.3672 0.3586 0.3467 0.3299 0.3194 0.3194 0.2969 0.2761 0.2699 0.2385 0.2551 0.2501 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.04559257 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.09290834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64165187 PAW double counting = 62368.04644810 -60747.72946097 entropy T*S EENTRO = 0.00248233 eigenvalues EBANDS = -2634.14265747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20931098 eV energy without entropy = -417.21179331 energy(sigma->0) = -417.21013842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4003 total energy-change (2. order) :-0.1058007E-03 (-0.1361924E-06) number of electron 674.0000015 magnetization -0.0012433 augmentation part 200.1733150 magnetization -0.0004115 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.217471 electrons x Angstroem Tr[quadrupol] -14403.090753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001384 eV added-field ion interaction 13.672712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19609E-03 rms(broyden)= 0.19487E-03 rms(prec ) = 0.22918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 15.9621 11.3176 4.0701 2.5403 2.5403 2.3621 1.9376 1.8541 1.2422 1.0190 1.0190 1.0877 1.0476 0.7772 0.7058 0.6622 0.5962 0.5628 0.5628 0.5302 0.4658 0.1437 0.4039 0.3915 0.1656 0.1689 0.1681 0.1681 0.2033 0.3625 0.3544 0.3451 0.3264 0.3143 0.3088 0.2967 0.2348 0.2761 0.2698 0.2552 0.2445 0.2453 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.32351076 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.18321658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64168339 PAW double counting = 62368.03572412 -60747.71876872 entropy T*S EENTRO = 0.00248363 eigenvalues EBANDS = -2635.33037432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20941678 eV energy without entropy = -417.21190041 energy(sigma->0) = -417.21024466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3352 total energy-change (2. order) :-0.7394740E-04 (-0.6870964E-07) number of electron 674.0000015 magnetization -0.0010763 augmentation part 200.1733252 magnetization -0.0002466 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.217269 electrons x Angstroem Tr[quadrupol] -14403.157947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction 14.956529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15959E-03 rms(broyden)= 0.15808E-03 rms(prec ) = 0.16937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 16.1475 11.3003 4.7478 2.6621 2.4971 2.3326 1.9963 1.8905 1.3296 1.0841 1.0841 1.1790 1.0942 0.7793 0.7588 0.6505 0.6094 0.5813 0.5813 0.5235 0.5235 0.4641 0.1420 0.4033 0.3914 0.1652 0.1699 0.1674 0.1674 0.2018 0.3679 0.3518 0.3452 0.3272 0.3155 0.2983 0.2960 0.2344 0.2761 0.2701 0.2568 0.2444 0.2456 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.60733070 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.24050384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64169821 PAW double counting = 62368.01600066 -60747.69911255 entropy T*S EENTRO = 0.00248449 eigenvalues EBANDS = -2636.55692933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20949073 eV energy without entropy = -417.21197521 energy(sigma->0) = -417.21031889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2919 total energy-change (2. order) :-0.5446908E-04 (-0.3553511E-07) number of electron 674.0000015 magnetization 0.0008755 augmentation part 200.1733211 magnetization 0.0015303 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.217138 electrons x Angstroem Tr[quadrupol] -14403.224493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction 16.243255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11327E-03 rms(broyden)= 0.11114E-03 rms(prec ) = 0.11610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 11.5548 5.4775 3.1023 3.1023 2.1875 2.1875 1.6514 1.6514 1.6119 1.0589 1.0589 1.0121 1.0121 0.6914 0.6597 0.6597 0.5970 0.5075 0.5075 0.4646 0.1412 0.1839 0.1702 0.1668 0.1675 0.4070 0.3991 0.3682 0.3457 0.3457 0.3358 0.3229 0.2360 0.2503 0.2446 0.2459 0.2760 0.2710 0.2992 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.89405826 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.28739019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64177173 PAW double counting = 62368.01575108 -60747.69897285 entropy T*S EENTRO = 0.00248404 eigenvalues EBANDS = -2637.79678821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20954520 eV energy without entropy = -417.21202924 energy(sigma->0) = -417.21037321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2830 total energy-change (2. order) :-0.3649958E-04 (-0.2448827E-07) number of electron 674.0000015 magnetization 0.0008544 augmentation part 200.1732961 magnetization 0.0009523 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.217355 electrons x Angstroem Tr[quadrupol] -14402.863528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction 9.125873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28775E-03 rms(broyden)= 0.28691E-03 rms(prec ) = 0.41366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 11.5680 5.5739 3.4117 3.2090 2.2024 2.2024 1.7031 1.7031 1.5525 1.0710 1.0710 1.1246 0.9847 0.7943 0.6888 0.6888 0.6403 0.0544 0.5775 0.5350 0.4623 0.4623 0.4129 0.1823 0.1700 0.1662 0.1676 0.3792 0.3668 0.3453 0.3313 0.3313 0.3256 0.2978 0.2937 0.2761 0.2710 0.2358 0.2476 0.2476 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.77667338 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.33052942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64194855 PAW double counting = 62368.03741558 -60747.72068269 entropy T*S EENTRO = 0.00248333 eigenvalues EBANDS = -2630.63643136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20958169 eV energy without entropy = -417.21206503 energy(sigma->0) = -417.21040947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.1327628E-04 (-0.3387315E-08) number of electron 674.0000015 magnetization 0.0004724 augmentation part 200.1732913 magnetization 0.0005617 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.217365 electrons x Angstroem Tr[quadrupol] -14402.698509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction 5.883597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13573E-03 rms(broyden)= 0.13396E-03 rms(prec ) = 0.19141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 11.6738 5.7750 3.5107 3.5107 2.2887 2.2887 1.6738 1.6738 1.5943 1.1723 1.1723 1.1475 1.0138 0.8489 0.6874 0.6874 0.6841 0.6543 0.0409 0.5776 0.5300 0.4571 0.4571 0.4135 0.1820 0.1700 0.1662 0.1676 0.3801 0.3666 0.3449 0.3267 0.3267 0.3303 0.2356 0.2972 0.2941 0.2708 0.2761 0.2474 0.2474 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53439764 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.31644386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64191502 PAW double counting = 62368.03249962 -60747.71574497 entropy T*S EENTRO = 0.00248345 eigenvalues EBANDS = -2627.40824280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20959497 eV energy without entropy = -417.21207842 energy(sigma->0) = -417.21042279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.2823956E-04 (-0.1086077E-07) number of electron 674.0000015 magnetization -0.0000922 augmentation part 200.1732829 magnetization 0.0000356 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.217154 electrons x Angstroem Tr[quadrupol] -14402.664989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction 5.229979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20487E-03 rms(broyden)= 0.20368E-03 rms(prec ) = 0.29557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 11.6869 6.1274 3.7118 3.7118 2.4529 2.2041 1.6855 1.6855 1.5818 1.1753 1.1753 1.1406 1.0928 0.9051 0.7664 0.0124 0.7168 0.6723 0.6391 0.5677 0.5677 0.4645 0.4505 0.1816 0.1662 0.1702 0.1677 0.4167 0.3937 0.3772 0.3518 0.3432 0.3292 0.3263 0.3056 0.3036 0.2928 0.2711 0.2759 0.2354 0.2476 0.2476 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88078196 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.30301673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64183820 PAW double counting = 62368.01564055 -60747.69888073 entropy T*S EENTRO = 0.00248258 eigenvalues EBANDS = -2626.76800998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20962321 eV energy without entropy = -417.21210579 energy(sigma->0) = -417.21045074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2389 total energy-change (2. order) :-0.1460727E-04 (-0.9751434E-08) number of electron 674.0000015 magnetization -0.0002573 augmentation part 200.1732860 magnetization -0.0000472 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.217019 electrons x Angstroem Tr[quadrupol] -14402.665637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 5.226717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20400E-03 rms(broyden)= 0.20283E-03 rms(prec ) = 0.29818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 11.6931 6.6652 3.9783 3.9783 2.5230 2.1482 1.6757 1.6757 1.6341 1.2387 1.2387 1.2124 1.1213 0.9950 0.8304 0.0139 0.7036 0.6692 0.6034 0.6034 0.5713 0.5558 0.4525 0.4402 0.1815 0.1662 0.1701 0.1676 0.4111 0.3840 0.3712 0.3392 0.3307 0.3307 0.3268 0.2986 0.2931 0.2346 0.2622 0.2766 0.2712 0.2479 0.2425 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87752129 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.31601955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64181618 PAW double counting = 62368.00296135 -60747.68620724 entropy T*S EENTRO = 0.00248292 eigenvalues EBANDS = -2626.75173371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20963782 eV energy without entropy = -417.21212074 energy(sigma->0) = -417.21046546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2426 total energy-change (2. order) :-0.1255047E-04 (-0.1144874E-07) number of electron 674.0000015 magnetization 0.0000315 augmentation part 200.1732855 magnetization 0.0002391 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.216902 electrons x Angstroem Tr[quadrupol] -14402.698945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction 5.871060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20342E-03 rms(broyden)= 0.20225E-03 rms(prec ) = 0.29637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 10.9294 5.5699 3.6704 2.6828 2.4879 1.9792 1.9792 1.7248 1.7248 1.2969 1.0532 1.0532 0.8469 0.0111 0.7688 0.6800 0.6800 0.6239 0.6239 0.6013 0.4603 0.1659 0.1676 0.1900 0.4151 0.4020 0.3751 0.3572 0.3572 0.2264 0.3321 0.3268 0.3166 0.2964 0.2890 0.2734 0.2731 0.2396 0.2455 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52186631 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.32795064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64182559 PAW double counting = 62367.99988922 -60747.68315654 entropy T*S EENTRO = 0.00248291 eigenvalues EBANDS = -2627.38414816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20965037 eV energy without entropy = -417.21213328 energy(sigma->0) = -417.21047801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.8325253E-05 (-0.7696249E-08) number of electron 674.0000015 magnetization 0.0000315 augmentation part 200.1732855 magnetization 0.0002391 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.216825 electrons x Angstroem Tr[quadrupol] -14402.732151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 6.515919 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.16672577 Ewald energy TEWEN = 349995.06890762 -Hartree energ DENC = -399822.33902362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64187456 PAW double counting = 62368.00473843 -60747.68801083 entropy T*S EENTRO = 0.00248306 eigenvalues EBANDS = -2628.01798701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20965869 eV energy without entropy = -417.21214175 energy(sigma->0) = -417.21048638 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0084 2 -74.0071 3 -74.0092 4 -74.0050 5 -74.0037 6 -73.9876 7 -74.0055 8 -74.0034 9 -73.9888 10 -74.0040 11 -74.0058 12 -74.0049 13 -73.9883 14 -74.0029 15 -74.0033 16 -73.9880 17 -74.5117 18 -74.5043 19 -74.5120 20 -74.4955 21 -74.5100 22 -74.4964 23 -74.5057 24 -74.4756 25 -74.5108 26 -74.5134 27 -74.4976 28 -74.4826 29 -74.5257 30 -74.5204 31 -74.4784 32 -74.5214 33 -74.4774 34 -74.4688 35 -74.4902 36 -74.4808 37 -74.4784 38 -74.4838 39 -74.4845 40 -74.4783 41 -74.4788 42 -74.4880 43 -74.4851 44 -74.4840 45 -74.4823 46 -74.4879 47 -74.4844 48 -74.4760 49 -74.0235 50 -73.9545 51 -74.2924 52 -73.9621 53 -73.9570 54 -73.9767 55 -73.9513 56 -73.9919 57 -73.9556 58 -73.9568 59 -73.9724 60 -73.9861 61 -73.9858 62 -73.9701 63 -73.9929 64 -73.9853 65 -41.5044 66 -41.2702 67 -40.0338 68 -40.8019 69 -78.1636 70 -77.3319 71 -75.7656 72 -76.0563 73 -94.1570 E-fermi : -0.3161 XC(G=0): -5.1534 alpha+bet : -5.3741 Fermi energy: -0.3161356413 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2512 1.00000 2 -22.5914 1.00000 3 -21.6628 1.00000 4 -20.5427 1.00000 5 -10.3668 1.00000 6 -10.1479 1.00000 7 -9.9416 1.00000 8 -9.6730 1.00000 9 -8.5909 1.00000 10 -8.1125 1.00000 11 -8.1071 1.00000 12 -8.1055 1.00000 13 -8.1018 1.00000 14 -8.0955 1.00000 15 -8.0943 1.00000 16 -7.7951 1.00000 17 -7.4616 1.00000 18 -7.4105 1.00000 19 -7.2021 1.00000 20 -7.1716 1.00000 21 -7.1675 1.00000 22 -7.1164 1.00000 23 -7.0285 1.00000 24 -7.0262 1.00000 25 -7.0254 1.00000 26 -7.0206 1.00000 27 -7.0185 1.00000 28 -7.0166 1.00000 29 -7.0154 1.00000 30 -7.0133 1.00000 31 -6.8582 1.00000 32 -6.5668 1.00000 33 -6.5630 1.00000 34 -6.5570 1.00000 35 -6.2820 1.00000 36 -6.2723 1.00000 37 -6.2716 1.00000 38 -6.2658 1.00000 39 -6.2616 1.00000 40 -6.2591 1.00000 41 -6.2573 1.00000 42 -6.2545 1.00000 43 -6.2529 1.00000 44 -6.2522 1.00000 45 -6.2519 1.00000 46 -6.2497 1.00000 47 -6.2491 1.00000 48 -6.2469 1.00000 49 -6.2442 1.00000 50 -6.2061 1.00000 51 -6.1661 1.00000 52 -6.1641 1.00000 53 -6.1566 1.00000 54 -6.1169 1.00000 55 -6.1105 1.00000 56 -6.1044 1.00000 57 -6.1012 1.00000 58 -6.0968 1.00000 59 -6.0929 1.00000 60 -6.0462 1.00000 61 -5.9436 1.00000 62 -5.9051 1.00000 63 -5.9015 1.00000 64 -5.9000 1.00000 65 -5.8947 1.00000 66 -5.8862 1.00000 67 -5.8189 1.00000 68 -5.7813 1.00000 69 -5.7782 1.00000 70 -5.7741 1.00000 71 -5.7723 1.00000 72 -5.7709 1.00000 73 -5.7277 1.00000 74 -5.4367 1.00000 75 -5.4280 1.00000 76 -5.4260 1.00000 77 -5.4248 1.00000 78 -5.4232 1.00000 79 -5.4209 1.00000 80 -5.3675 1.00000 81 -5.3448 1.00000 82 -5.3398 1.00000 83 -5.2824 1.00000 84 -5.2747 1.00000 85 -5.2712 1.00000 86 -5.2709 1.00000 87 -5.2702 1.00000 88 -5.2515 1.00000 89 -5.2354 1.00000 90 -5.2345 1.00000 91 -5.2302 1.00000 92 -5.2272 1.00000 93 -5.2228 1.00000 94 -5.2199 1.00000 95 -4.9613 1.00000 96 -4.8417 1.00000 97 -4.8293 1.00000 98 -4.8266 1.00000 99 -4.8229 1.00000 100 -4.8172 1.00000 101 -4.7917 1.00000 102 -4.7714 1.00000 103 -4.7698 1.00000 104 -4.7639 1.00000 105 -4.7617 1.00000 106 -4.7594 1.00000 107 -4.7583 1.00000 108 -4.7570 1.00000 109 -4.7527 1.00000 110 -4.7525 1.00000 111 -4.7487 1.00000 112 -4.7450 1.00000 113 -4.7080 1.00000 114 -4.6224 1.00000 115 -4.6162 1.00000 116 -4.6125 1.00000 117 -4.6095 1.00000 118 -4.6079 1.00000 119 -4.5454 1.00000 120 -4.3800 1.00000 121 -4.3429 1.00000 122 -4.3330 1.00000 123 -4.3287 1.00000 124 -4.3241 1.00000 125 -4.3214 1.00000 126 -4.3178 1.00000 127 -4.3147 1.00000 128 -4.3127 1.00000 129 -4.2617 1.00000 130 -4.2291 1.00000 131 -4.2237 1.00000 132 -4.2103 1.00000 133 -4.1799 1.00000 134 -4.1746 1.00000 135 -4.1629 1.00000 136 -4.1614 1.00000 137 -4.1578 1.00000 138 -4.1566 1.00000 139 -4.1307 1.00000 140 -4.0231 1.00000 141 -4.0146 1.00000 142 -4.0103 1.00000 143 -4.0066 1.00000 144 -4.0041 1.00000 145 -3.9988 1.00000 146 -3.9957 1.00000 147 -3.9920 1.00000 148 -3.9734 1.00000 149 -3.8862 1.00000 150 -3.8842 1.00000 151 -3.7920 1.00000 152 -3.7883 1.00000 153 -3.7836 1.00000 154 -3.7819 1.00000 155 -3.7775 1.00000 156 -3.7604 1.00000 157 -3.7043 1.00000 158 -3.6971 1.00000 159 -3.6935 1.00000 160 -3.5519 1.00000 161 -3.5370 1.00000 162 -3.5364 1.00000 163 -3.5336 1.00000 164 -3.5311 1.00000 165 -3.5221 1.00000 166 -3.4613 1.00000 167 -3.4495 1.00000 168 -3.4435 1.00000 169 -3.4410 1.00000 170 -3.4301 1.00000 171 -3.4249 1.00000 172 -3.4209 1.00000 173 -3.4184 1.00000 174 -3.3751 1.00000 175 -3.3709 1.00000 176 -3.3594 1.00000 177 -3.3500 1.00000 178 -3.3450 1.00000 179 -3.3425 1.00000 180 -3.3419 1.00000 181 -3.3393 1.00000 182 -3.3370 1.00000 183 -3.3358 1.00000 184 -3.3333 1.00000 185 -3.3315 1.00000 186 -3.3287 1.00000 187 -3.3250 1.00000 188 -3.3244 1.00000 189 -3.3184 1.00000 190 -3.3169 1.00000 191 -3.3143 1.00000 192 -3.3125 1.00000 193 -3.3001 1.00000 194 -3.2328 1.00000 195 -3.2009 1.00000 196 -3.2004 1.00000 197 -3.1922 1.00000 198 -3.1877 1.00000 199 -3.1863 1.00000 200 -3.1802 1.00000 201 -3.1402 1.00000 202 -3.1393 1.00000 203 -3.1305 1.00000 204 -3.1229 1.00000 205 -3.1178 1.00000 206 -3.0936 1.00000 207 -3.0842 1.00000 208 -3.0429 1.00000 209 -3.0395 1.00000 210 -3.0369 1.00000 211 -3.0172 1.00000 212 -3.0145 1.00000 213 -3.0107 1.00000 214 -2.9941 1.00000 215 -2.9719 1.00000 216 -2.9202 1.00000 217 -2.7260 1.00000 218 -2.6383 1.00000 219 -2.6337 1.00000 220 -2.6327 1.00000 221 -2.6314 1.00000 222 -2.6288 1.00000 223 -2.6235 1.00000 224 -2.5589 1.00000 225 -2.5570 1.00000 226 -2.5546 1.00000 227 -2.5510 1.00000 228 -2.5506 1.00000 229 -2.5468 1.00000 230 -2.5303 1.00000 231 -2.5266 1.00000 232 -2.5216 1.00000 233 -2.4481 1.00000 234 -2.4388 1.00000 235 -2.4134 1.00000 236 -2.3724 1.00000 237 -2.3681 1.00000 238 -2.3620 1.00000 239 -2.3604 1.00000 240 -2.3581 1.00000 241 -2.3487 1.00000 242 -2.2781 1.00000 243 -2.2608 1.00000 244 -2.2566 1.00000 245 -2.2520 1.00000 246 -2.2498 1.00000 247 -2.1556 1.00000 248 -1.9961 1.00000 249 -1.9880 1.00000 250 -1.9850 1.00000 251 -1.9667 1.00000 252 -1.9659 1.00000 253 -1.9642 1.00000 254 -1.9156 1.00000 255 -1.9017 1.00000 256 -1.8959 1.00000 257 -1.8853 1.00000 258 -1.8734 1.00000 259 -1.8692 1.00000 260 -1.8675 1.00000 261 -1.8662 1.00000 262 -1.8362 1.00000 263 -1.8352 1.00000 264 -1.8326 1.00000 265 -1.8304 1.00000 266 -1.8292 1.00000 267 -1.8238 1.00000 268 -1.6914 1.00000 269 -1.6881 1.00000 270 -1.6798 1.00000 271 -1.6793 1.00000 272 -1.6656 1.00000 273 -1.6489 1.00000 274 -1.6469 1.00000 275 -1.6036 1.00000 276 -1.5921 1.00000 277 -1.5874 1.00000 278 -1.5838 1.00000 279 -1.5642 1.00000 280 -1.5445 1.00000 281 -1.5430 1.00000 282 -1.5345 1.00000 283 -1.5308 1.00000 284 -1.5287 1.00000 285 -1.5265 1.00000 286 -1.5215 1.00000 287 -1.4158 1.00000 288 -1.3979 1.00000 289 -1.3976 1.00000 290 -1.3845 1.00000 291 -1.3819 1.00000 292 -1.3783 1.00000 293 -1.3759 1.00000 294 -1.3470 1.00000 295 -1.2806 1.00000 296 -1.2762 1.00000 297 -1.2641 1.00000 298 -1.0894 1.00000 299 -1.0843 1.00000 300 -1.0576 1.00000 301 -0.8874 1.00000 302 -0.8785 1.00000 303 -0.8573 1.00000 304 -0.8512 1.00000 305 -0.8484 1.00000 306 -0.8449 1.00000 307 -0.8033 1.00000 308 -0.8011 1.00000 309 -0.7680 1.00000 310 -0.6635 1.00000 311 -0.6568 1.00000 312 -0.6533 1.00000 313 -0.6478 1.00000 314 -0.6451 1.00000 315 -0.5805 1.00000 316 -0.5524 1.00000 317 -0.5431 1.00000 318 -0.4796 1.00002 319 -0.4550 1.00031 320 -0.4529 1.00038 321 -0.4454 1.00079 322 -0.3484 0.93962 323 -0.3384 0.83899 324 -0.2937 0.15945 325 -0.2908 0.12641 326 -0.2768 0.01319 327 -0.2753 0.00577 328 -0.2738 -0.00122 329 -0.2714 -0.01029 330 -0.2711 -0.01142 331 -0.2678 -0.02126 332 -0.2653 -0.02675 333 -0.2646 -0.02808 334 -0.2633 -0.03002 335 -0.2450 -0.03089 336 -0.2276 -0.01558 337 -0.2247 -0.01336 338 -0.2221 -0.01156 339 -0.0752 -0.00000 340 -0.0716 -0.00000 341 -0.0589 -0.00000 342 -0.0510 -0.00000 343 -0.0488 -0.00000 344 -0.0457 -0.00000 345 -0.0421 -0.00000 346 -0.0418 -0.00000 347 -0.0235 -0.00000 348 -0.0220 -0.00000 349 -0.0179 -0.00000 350 -0.0141 -0.00000 351 -0.0117 -0.00000 352 -0.0090 -0.00000 353 0.1237 -0.00000 354 0.2454 -0.00000 355 0.2478 -0.00000 356 0.2520 -0.00000 357 0.2733 -0.00000 358 0.2751 -0.00000 359 0.2856 -0.00000 360 0.3875 -0.00000 361 0.6214 -0.00000 362 0.6256 -0.00000 363 0.6787 -0.00000 364 1.7357 0.00000 365 1.7368 0.00000 366 1.7385 0.00000 367 1.7409 0.00000 368 1.7420 0.00000 369 1.7427 0.00000 370 1.9595 0.00000 371 2.0221 0.00000 372 2.0514 0.00000 373 2.0599 0.00000 374 2.0736 0.00000 375 2.0769 0.00000 376 2.0858 0.00000 377 2.0910 0.00000 378 2.2130 0.00000 379 2.2550 0.00000 380 2.2587 0.00000 381 2.2682 0.00000 382 2.2749 0.00000 383 2.2806 0.00000 384 2.3099 0.00000 385 2.4070 0.00000 386 2.4097 0.00000 387 2.4452 0.00000 388 2.5240 0.00000 389 2.7545 0.00000 390 2.7610 0.00000 391 2.7667 0.00000 392 3.3610 0.00000 393 3.3858 0.00000 394 3.3904 0.00000 395 3.3978 0.00000 396 3.4133 0.00000 397 3.4988 0.00000 398 4.0992 0.00000 399 4.1874 0.00000 400 4.2677 0.00000 401 4.3689 0.00000 402 4.3942 0.00000 403 4.4617 0.00000 404 4.6647 0.00000 405 5.1453 0.00000 406 5.2084 0.00000 407 5.2133 0.00000 408 5.2327 0.00000 409 5.2627 0.00000 410 5.2711 0.00000 411 5.3005 0.00000 412 5.3600 0.00000 413 5.4729 0.00000 414 5.6233 0.00000 415 5.6448 0.00000 416 5.7031 0.00000 417 5.7462 0.00000 418 5.7770 0.00000 419 5.7976 0.00000 420 5.9174 0.00000 421 5.9548 0.00000 422 6.0492 0.00000 423 6.0917 0.00000 424 6.2131 0.00000 425 6.2537 0.00000 426 6.3018 0.00000 427 6.3257 0.00000 428 6.3751 0.00000 429 6.4063 0.00000 430 6.5739 0.00000 431 6.6995 0.00000 432 6.7881 0.00000 433 6.8033 0.00000 434 6.8515 0.00000 435 6.8855 0.00000 436 6.9342 0.00000 437 7.0320 0.00000 438 7.0546 0.00000 439 7.0619 0.00000 440 7.0679 0.00000 441 7.0835 0.00000 442 7.1740 0.00000 443 7.2455 0.00000 444 7.2817 0.00000 445 7.3437 0.00000 446 7.3744 0.00000 447 7.4234 0.00000 448 7.4785 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2511 1.00000 2 -22.5912 1.00000 3 -21.6626 1.00000 4 -20.5426 1.00000 5 -10.3664 1.00000 6 -10.1478 1.00000 7 -9.7000 1.00000 8 -9.6710 1.00000 9 -9.0186 1.00000 10 -8.4108 1.00000 11 -8.4078 1.00000 12 -8.3515 1.00000 13 -7.8126 1.00000 14 -7.6962 1.00000 15 -7.5197 1.00000 16 -7.5170 1.00000 17 -7.3884 1.00000 18 -7.2266 1.00000 19 -7.2126 1.00000 20 -7.1829 1.00000 21 -7.1812 1.00000 22 -7.1771 1.00000 23 -7.0251 1.00000 24 -7.0006 1.00000 25 -6.9518 1.00000 26 -6.9276 1.00000 27 -6.8417 1.00000 28 -6.8379 1.00000 29 -6.8009 1.00000 30 -6.7769 1.00000 31 -6.7696 1.00000 32 -6.6792 1.00000 33 -6.6684 1.00000 34 -6.6341 1.00000 35 -6.5601 1.00000 36 -6.5556 1.00000 37 -6.5424 1.00000 38 -6.4523 1.00000 39 -6.4398 1.00000 40 -6.4364 1.00000 41 -6.4174 1.00000 42 -6.4125 1.00000 43 -6.3171 1.00000 44 -6.3095 1.00000 45 -6.2928 1.00000 46 -6.2613 1.00000 47 -6.2107 1.00000 48 -6.1984 1.00000 49 -6.1858 1.00000 50 -6.1322 1.00000 51 -6.1290 1.00000 52 -6.1054 1.00000 53 -6.1030 1.00000 54 -6.0893 1.00000 55 -6.0890 1.00000 56 -6.0749 1.00000 57 -6.0557 1.00000 58 -6.0481 1.00000 59 -6.0395 1.00000 60 -6.0325 1.00000 61 -6.0282 1.00000 62 -6.0239 1.00000 63 -6.0220 1.00000 64 -6.0167 1.00000 65 -5.9524 1.00000 66 -5.9475 1.00000 67 -5.8887 1.00000 68 -5.8675 1.00000 69 -5.8424 1.00000 70 -5.8074 1.00000 71 -5.7727 1.00000 72 -5.7454 1.00000 73 -5.6996 1.00000 74 -5.6926 1.00000 75 -5.6913 1.00000 76 -5.6486 1.00000 77 -5.6095 1.00000 78 -5.6023 1.00000 79 -5.4946 1.00000 80 -5.4914 1.00000 81 -5.3866 1.00000 82 -5.3795 1.00000 83 -5.3300 1.00000 84 -5.3227 1.00000 85 -5.2958 1.00000 86 -5.2737 1.00000 87 -5.2605 1.00000 88 -5.1704 1.00000 89 -5.1645 1.00000 90 -5.1517 1.00000 91 -5.1468 1.00000 92 -5.1126 1.00000 93 -5.0906 1.00000 94 -5.0866 1.00000 95 -5.0773 1.00000 96 -5.0402 1.00000 97 -4.9894 1.00000 98 -4.9766 1.00000 99 -4.9461 1.00000 100 -4.9152 1.00000 101 -4.8882 1.00000 102 -4.8719 1.00000 103 -4.8587 1.00000 104 -4.8334 1.00000 105 -4.8261 1.00000 106 -4.8121 1.00000 107 -4.8020 1.00000 108 -4.7671 1.00000 109 -4.7084 1.00000 110 -4.6986 1.00000 111 -4.6776 1.00000 112 -4.6578 1.00000 113 -4.6434 1.00000 114 -4.6313 1.00000 115 -4.5887 1.00000 116 -4.5768 1.00000 117 -4.5438 1.00000 118 -4.4538 1.00000 119 -4.4474 1.00000 120 -4.4332 1.00000 121 -4.4115 1.00000 122 -4.4026 1.00000 123 -4.3395 1.00000 124 -4.3301 1.00000 125 -4.3215 1.00000 126 -4.2451 1.00000 127 -4.2437 1.00000 128 -4.2379 1.00000 129 -4.2338 1.00000 130 -4.2140 1.00000 131 -4.1981 1.00000 132 -4.1410 1.00000 133 -4.1356 1.00000 134 -4.1346 1.00000 135 -4.1251 1.00000 136 -4.1152 1.00000 137 -4.0809 1.00000 138 -4.0789 1.00000 139 -4.0660 1.00000 140 -4.0427 1.00000 141 -4.0383 1.00000 142 -4.0085 1.00000 143 -4.0059 1.00000 144 -3.9761 1.00000 145 -3.9528 1.00000 146 -3.9299 1.00000 147 -3.8560 1.00000 148 -3.8423 1.00000 149 -3.8333 1.00000 150 -3.8277 1.00000 151 -3.8180 1.00000 152 -3.8155 1.00000 153 -3.7954 1.00000 154 -3.7551 1.00000 155 -3.7460 1.00000 156 -3.7223 1.00000 157 -3.7046 1.00000 158 -3.6989 1.00000 159 -3.6824 1.00000 160 -3.6754 1.00000 161 -3.6393 1.00000 162 -3.6353 1.00000 163 -3.6310 1.00000 164 -3.6179 1.00000 165 -3.6139 1.00000 166 -3.6023 1.00000 167 -3.5796 1.00000 168 -3.5723 1.00000 169 -3.5684 1.00000 170 -3.5216 1.00000 171 -3.5146 1.00000 172 -3.4980 1.00000 173 -3.4835 1.00000 174 -3.4785 1.00000 175 -3.4705 1.00000 176 -3.4485 1.00000 177 -3.4428 1.00000 178 -3.4316 1.00000 179 -3.4281 1.00000 180 -3.4227 1.00000 181 -3.3699 1.00000 182 -3.3585 1.00000 183 -3.3348 1.00000 184 -3.3243 1.00000 185 -3.3149 1.00000 186 -3.3032 1.00000 187 -3.2981 1.00000 188 -3.2904 1.00000 189 -3.2805 1.00000 190 -3.2778 1.00000 191 -3.2677 1.00000 192 -3.2594 1.00000 193 -3.2454 1.00000 194 -3.2403 1.00000 195 -3.2262 1.00000 196 -3.2207 1.00000 197 -3.1959 1.00000 198 -3.1808 1.00000 199 -3.1666 1.00000 200 -3.0834 1.00000 201 -3.0644 1.00000 202 -3.0460 1.00000 203 -2.9880 1.00000 204 -2.9791 1.00000 205 -2.9694 1.00000 206 -2.9636 1.00000 207 -2.9535 1.00000 208 -2.9388 1.00000 209 -2.8679 1.00000 210 -2.8503 1.00000 211 -2.8463 1.00000 212 -2.8392 1.00000 213 -2.8320 1.00000 214 -2.7307 1.00000 215 -2.6952 1.00000 216 -2.6854 1.00000 217 -2.6813 1.00000 218 -2.6712 1.00000 219 -2.6562 1.00000 220 -2.6346 1.00000 221 -2.5242 1.00000 222 -2.5156 1.00000 223 -2.5108 1.00000 224 -2.5063 1.00000 225 -2.4999 1.00000 226 -2.4955 1.00000 227 -2.4914 1.00000 228 -2.4873 1.00000 229 -2.4851 1.00000 230 -2.4783 1.00000 231 -2.4705 1.00000 232 -2.4487 1.00000 233 -2.4177 1.00000 234 -2.4107 1.00000 235 -2.3987 1.00000 236 -2.3916 1.00000 237 -2.3115 1.00000 238 -2.3049 1.00000 239 -2.2953 1.00000 240 -2.2866 1.00000 241 -2.2520 1.00000 242 -2.2280 1.00000 243 -2.2230 1.00000 244 -2.1655 1.00000 245 -2.1175 1.00000 246 -2.0977 1.00000 247 -2.0943 1.00000 248 -2.0552 1.00000 249 -2.0416 1.00000 250 -2.0228 1.00000 251 -2.0168 1.00000 252 -1.9269 1.00000 253 -1.9186 1.00000 254 -1.9105 1.00000 255 -1.8990 1.00000 256 -1.8424 1.00000 257 -1.8354 1.00000 258 -1.7696 1.00000 259 -1.7201 1.00000 260 -1.7155 1.00000 261 -1.7083 1.00000 262 -1.6989 1.00000 263 -1.6877 1.00000 264 -1.6789 1.00000 265 -1.6635 1.00000 266 -1.6423 1.00000 267 -1.5748 1.00000 268 -1.5435 1.00000 269 -1.5286 1.00000 270 -1.5240 1.00000 271 -1.5214 1.00000 272 -1.5068 1.00000 273 -1.4930 1.00000 274 -1.4596 1.00000 275 -1.4496 1.00000 276 -1.4345 1.00000 277 -1.4267 1.00000 278 -1.4217 1.00000 279 -1.4172 1.00000 280 -1.4102 1.00000 281 -1.3918 1.00000 282 -1.3824 1.00000 283 -1.3667 1.00000 284 -1.3546 1.00000 285 -1.3298 1.00000 286 -1.3137 1.00000 287 -1.3027 1.00000 288 -1.2627 1.00000 289 -1.2477 1.00000 290 -1.2338 1.00000 291 -1.2292 1.00000 292 -1.1756 1.00000 293 -1.1690 1.00000 294 -1.1635 1.00000 295 -1.1613 1.00000 296 -1.1357 1.00000 297 -1.1033 1.00000 298 -1.0054 1.00000 299 -0.9907 1.00000 300 -0.9681 1.00000 301 -0.9556 1.00000 302 -0.9434 1.00000 303 -0.9367 1.00000 304 -0.9183 1.00000 305 -0.8917 1.00000 306 -0.8708 1.00000 307 -0.8324 1.00000 308 -0.8285 1.00000 309 -0.8067 1.00000 310 -0.7645 1.00000 311 -0.7545 1.00000 312 -0.7526 1.00000 313 -0.7299 1.00000 314 -0.7027 1.00000 315 -0.6838 1.00000 316 -0.6812 1.00000 317 -0.6383 1.00000 318 -0.6325 1.00000 319 -0.6245 1.00000 320 -0.6188 1.00000 321 -0.5723 1.00000 322 -0.5680 1.00000 323 -0.5353 1.00000 324 -0.5244 1.00000 325 -0.5060 1.00000 326 -0.5010 1.00000 327 -0.4976 1.00000 328 -0.4930 1.00000 329 -0.4842 1.00001 330 -0.4563 1.00027 331 -0.4520 1.00041 332 -0.4459 1.00075 333 -0.4435 1.00093 334 -0.4248 1.00439 335 -0.4216 1.00552 336 -0.3727 1.03393 337 -0.3366 0.81576 338 -0.3132 0.45043 339 -0.3042 0.30381 340 -0.2917 0.13590 341 -0.2521 -0.03501 342 -0.2474 -0.03266 343 -0.2415 -0.02799 344 -0.2401 -0.02676 345 -0.2306 -0.01809 346 -0.2269 -0.01504 347 -0.2101 -0.00532 348 -0.2092 -0.00498 349 -0.0840 -0.00000 350 -0.0592 -0.00000 351 -0.0499 -0.00000 352 -0.0110 -0.00000 353 -0.0019 -0.00000 354 0.0133 -0.00000 355 0.0196 -0.00000 356 0.0274 -0.00000 357 0.2245 -0.00000 358 0.3324 -0.00000 359 0.3498 -0.00000 360 0.3527 -0.00000 361 0.4623 -0.00000 362 0.5097 -0.00000 363 0.5214 -0.00000 364 0.5303 -0.00000 365 0.6330 -0.00000 366 1.1715 0.00000 367 1.2797 0.00000 368 1.2877 0.00000 369 1.3610 0.00000 370 1.4739 0.00000 371 1.5677 0.00000 372 1.6169 0.00000 373 1.6552 0.00000 374 1.6574 0.00000 375 1.7542 0.00000 376 1.8634 0.00000 377 1.9754 0.00000 378 1.9882 0.00000 379 2.1542 0.00000 380 2.1659 0.00000 381 2.4323 0.00000 382 2.6464 0.00000 383 2.6668 0.00000 384 2.6847 0.00000 385 2.7207 0.00000 386 2.8703 0.00000 387 2.9916 0.00000 388 3.1997 0.00000 389 3.2013 0.00000 390 3.2411 0.00000 391 3.2643 0.00000 392 3.6700 0.00000 393 3.7107 0.00000 394 3.7967 0.00000 395 3.8617 0.00000 396 3.9351 0.00000 397 3.9797 0.00000 398 4.0075 0.00000 399 4.1224 0.00000 400 4.1434 0.00000 401 4.5956 0.00000 402 4.9142 0.00000 403 4.9340 0.00000 404 4.9611 0.00000 405 5.1043 0.00000 406 5.1514 0.00000 407 5.2202 0.00000 408 5.2596 0.00000 409 5.3200 0.00000 410 5.3467 0.00000 411 5.3716 0.00000 412 5.4386 0.00000 413 5.6047 0.00000 414 5.6427 0.00000 415 5.6811 0.00000 416 5.7533 0.00000 417 5.8165 0.00000 418 5.8306 0.00000 419 5.8555 0.00000 420 5.8688 0.00000 421 5.8737 0.00000 422 5.8846 0.00000 423 5.9265 0.00000 424 5.9570 0.00000 425 6.0041 0.00000 426 6.0490 0.00000 427 6.2130 0.00000 428 6.2662 0.00000 429 6.3971 0.00000 430 6.4322 0.00000 431 6.4947 0.00000 432 6.5276 0.00000 433 6.5975 0.00000 434 6.6204 0.00000 435 6.6419 0.00000 436 6.6717 0.00000 437 6.6824 0.00000 438 6.7103 0.00000 439 6.7671 0.00000 440 6.8025 0.00000 441 6.8209 0.00000 442 6.8709 0.00000 443 6.9010 0.00000 444 6.9915 0.00000 445 7.0507 0.00000 446 7.1186 0.00000 447 7.2198 0.00000 448 7.3457 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2512 1.00000 2 -22.5912 1.00000 3 -21.6627 1.00000 4 -20.5426 1.00000 5 -10.3665 1.00000 6 -10.1477 1.00000 7 -9.6990 1.00000 8 -9.6719 1.00000 9 -9.0188 1.00000 10 -8.4112 1.00000 11 -8.4070 1.00000 12 -8.3515 1.00000 13 -7.8105 1.00000 14 -7.6998 1.00000 15 -7.5193 1.00000 16 -7.5164 1.00000 17 -7.3905 1.00000 18 -7.2262 1.00000 19 -7.2123 1.00000 20 -7.1840 1.00000 21 -7.1799 1.00000 22 -7.1785 1.00000 23 -7.0215 1.00000 24 -7.0000 1.00000 25 -6.9527 1.00000 26 -6.9278 1.00000 27 -6.8422 1.00000 28 -6.8375 1.00000 29 -6.8003 1.00000 30 -6.7765 1.00000 31 -6.7692 1.00000 32 -6.6798 1.00000 33 -6.6694 1.00000 34 -6.6350 1.00000 35 -6.5606 1.00000 36 -6.5553 1.00000 37 -6.5454 1.00000 38 -6.4529 1.00000 39 -6.4400 1.00000 40 -6.4362 1.00000 41 -6.4181 1.00000 42 -6.4112 1.00000 43 -6.3190 1.00000 44 -6.3092 1.00000 45 -6.2930 1.00000 46 -6.2610 1.00000 47 -6.2084 1.00000 48 -6.1963 1.00000 49 -6.1848 1.00000 50 -6.1315 1.00000 51 -6.1290 1.00000 52 -6.1051 1.00000 53 -6.1031 1.00000 54 -6.0896 1.00000 55 -6.0890 1.00000 56 -6.0746 1.00000 57 -6.0573 1.00000 58 -6.0474 1.00000 59 -6.0375 1.00000 60 -6.0318 1.00000 61 -6.0277 1.00000 62 -6.0248 1.00000 63 -6.0209 1.00000 64 -6.0123 1.00000 65 -5.9539 1.00000 66 -5.9466 1.00000 67 -5.8929 1.00000 68 -5.8681 1.00000 69 -5.8441 1.00000 70 -5.8072 1.00000 71 -5.7717 1.00000 72 -5.7450 1.00000 73 -5.6993 1.00000 74 -5.6921 1.00000 75 -5.6890 1.00000 76 -5.6474 1.00000 77 -5.6113 1.00000 78 -5.6033 1.00000 79 -5.4957 1.00000 80 -5.4918 1.00000 81 -5.3850 1.00000 82 -5.3813 1.00000 83 -5.3269 1.00000 84 -5.3227 1.00000 85 -5.2900 1.00000 86 -5.2739 1.00000 87 -5.2686 1.00000 88 -5.1706 1.00000 89 -5.1649 1.00000 90 -5.1525 1.00000 91 -5.1461 1.00000 92 -5.1019 1.00000 93 -5.0916 1.00000 94 -5.0787 1.00000 95 -5.0767 1.00000 96 -5.0621 1.00000 97 -4.9826 1.00000 98 -4.9756 1.00000 99 -4.9389 1.00000 100 -4.9160 1.00000 101 -4.9066 1.00000 102 -4.8743 1.00000 103 -4.8538 1.00000 104 -4.8316 1.00000 105 -4.8288 1.00000 106 -4.8158 1.00000 107 -4.8029 1.00000 108 -4.7468 1.00000 109 -4.7044 1.00000 110 -4.7010 1.00000 111 -4.6777 1.00000 112 -4.6671 1.00000 113 -4.6482 1.00000 114 -4.6288 1.00000 115 -4.5904 1.00000 116 -4.5789 1.00000 117 -4.5462 1.00000 118 -4.4530 1.00000 119 -4.4469 1.00000 120 -4.4377 1.00000 121 -4.4111 1.00000 122 -4.3983 1.00000 123 -4.3540 1.00000 124 -4.3274 1.00000 125 -4.3082 1.00000 126 -4.2467 1.00000 127 -4.2429 1.00000 128 -4.2360 1.00000 129 -4.2222 1.00000 130 -4.2141 1.00000 131 -4.2020 1.00000 132 -4.1424 1.00000 133 -4.1354 1.00000 134 -4.1312 1.00000 135 -4.1303 1.00000 136 -4.1119 1.00000 137 -4.0812 1.00000 138 -4.0758 1.00000 139 -4.0651 1.00000 140 -4.0495 1.00000 141 -4.0317 1.00000 142 -4.0109 1.00000 143 -4.0025 1.00000 144 -3.9669 1.00000 145 -3.9490 1.00000 146 -3.9404 1.00000 147 -3.8537 1.00000 148 -3.8432 1.00000 149 -3.8313 1.00000 150 -3.8279 1.00000 151 -3.8182 1.00000 152 -3.8163 1.00000 153 -3.7931 1.00000 154 -3.7532 1.00000 155 -3.7462 1.00000 156 -3.7231 1.00000 157 -3.7055 1.00000 158 -3.7005 1.00000 159 -3.6828 1.00000 160 -3.6752 1.00000 161 -3.6428 1.00000 162 -3.6367 1.00000 163 -3.6325 1.00000 164 -3.6203 1.00000 165 -3.6138 1.00000 166 -3.6038 1.00000 167 -3.5843 1.00000 168 -3.5771 1.00000 169 -3.5723 1.00000 170 -3.5219 1.00000 171 -3.5157 1.00000 172 -3.4939 1.00000 173 -3.4872 1.00000 174 -3.4795 1.00000 175 -3.4743 1.00000 176 -3.4507 1.00000 177 -3.4492 1.00000 178 -3.4336 1.00000 179 -3.4301 1.00000 180 -3.4240 1.00000 181 -3.3684 1.00000 182 -3.3566 1.00000 183 -3.3355 1.00000 184 -3.3218 1.00000 185 -3.3174 1.00000 186 -3.3029 1.00000 187 -3.2961 1.00000 188 -3.2903 1.00000 189 -3.2798 1.00000 190 -3.2733 1.00000 191 -3.2650 1.00000 192 -3.2529 1.00000 193 -3.2446 1.00000 194 -3.2367 1.00000 195 -3.2315 1.00000 196 -3.2197 1.00000 197 -3.1982 1.00000 198 -3.1805 1.00000 199 -3.1660 1.00000 200 -3.0778 1.00000 201 -3.0623 1.00000 202 -3.0559 1.00000 203 -2.9897 1.00000 204 -2.9768 1.00000 205 -2.9727 1.00000 206 -2.9629 1.00000 207 -2.9565 1.00000 208 -2.9297 1.00000 209 -2.8676 1.00000 210 -2.8504 1.00000 211 -2.8434 1.00000 212 -2.8371 1.00000 213 -2.8292 1.00000 214 -2.7316 1.00000 215 -2.6951 1.00000 216 -2.6855 1.00000 217 -2.6818 1.00000 218 -2.6736 1.00000 219 -2.6638 1.00000 220 -2.6327 1.00000 221 -2.5252 1.00000 222 -2.5165 1.00000 223 -2.5127 1.00000 224 -2.5065 1.00000 225 -2.4989 1.00000 226 -2.4947 1.00000 227 -2.4917 1.00000 228 -2.4898 1.00000 229 -2.4874 1.00000 230 -2.4847 1.00000 231 -2.4628 1.00000 232 -2.4502 1.00000 233 -2.4205 1.00000 234 -2.4080 1.00000 235 -2.3990 1.00000 236 -2.3895 1.00000 237 -2.3067 1.00000 238 -2.3018 1.00000 239 -2.2977 1.00000 240 -2.2960 1.00000 241 -2.2470 1.00000 242 -2.2273 1.00000 243 -2.2132 1.00000 244 -2.1607 1.00000 245 -2.1187 1.00000 246 -2.1013 1.00000 247 -2.0966 1.00000 248 -2.0513 1.00000 249 -2.0422 1.00000 250 -2.0206 1.00000 251 -2.0170 1.00000 252 -1.9240 1.00000 253 -1.9191 1.00000 254 -1.9167 1.00000 255 -1.8990 1.00000 256 -1.8396 1.00000 257 -1.8356 1.00000 258 -1.7681 1.00000 259 -1.7267 1.00000 260 -1.7148 1.00000 261 -1.7048 1.00000 262 -1.7015 1.00000 263 -1.6865 1.00000 264 -1.6789 1.00000 265 -1.6594 1.00000 266 -1.6430 1.00000 267 -1.5771 1.00000 268 -1.5457 1.00000 269 -1.5294 1.00000 270 -1.5242 1.00000 271 -1.5176 1.00000 272 -1.5099 1.00000 273 -1.4884 1.00000 274 -1.4584 1.00000 275 -1.4484 1.00000 276 -1.4376 1.00000 277 -1.4292 1.00000 278 -1.4238 1.00000 279 -1.4169 1.00000 280 -1.4086 1.00000 281 -1.3910 1.00000 282 -1.3850 1.00000 283 -1.3685 1.00000 284 -1.3536 1.00000 285 -1.3309 1.00000 286 -1.3111 1.00000 287 -1.3052 1.00000 288 -1.2640 1.00000 289 -1.2436 1.00000 290 -1.2342 1.00000 291 -1.2282 1.00000 292 -1.1730 1.00000 293 -1.1696 1.00000 294 -1.1634 1.00000 295 -1.1613 1.00000 296 -1.1360 1.00000 297 -1.1051 1.00000 298 -1.0044 1.00000 299 -0.9913 1.00000 300 -0.9648 1.00000 301 -0.9563 1.00000 302 -0.9418 1.00000 303 -0.9381 1.00000 304 -0.9195 1.00000 305 -0.8934 1.00000 306 -0.8687 1.00000 307 -0.8369 1.00000 308 -0.8298 1.00000 309 -0.8059 1.00000 310 -0.7656 1.00000 311 -0.7537 1.00000 312 -0.7523 1.00000 313 -0.7290 1.00000 314 -0.7032 1.00000 315 -0.6847 1.00000 316 -0.6791 1.00000 317 -0.6371 1.00000 318 -0.6328 1.00000 319 -0.6243 1.00000 320 -0.6211 1.00000 321 -0.5730 1.00000 322 -0.5672 1.00000 323 -0.5346 1.00000 324 -0.5281 1.00000 325 -0.5058 1.00000 326 -0.5016 1.00000 327 -0.4963 1.00000 328 -0.4941 1.00000 329 -0.4845 1.00001 330 -0.4545 1.00032 331 -0.4511 1.00045 332 -0.4472 1.00066 333 -0.4434 1.00094 334 -0.4237 1.00477 335 -0.4184 1.00689 336 -0.3716 1.03308 337 -0.3340 0.78268 338 -0.3110 0.41284 339 -0.3024 0.27729 340 -0.2896 0.11392 341 -0.2512 -0.03470 342 -0.2466 -0.03213 343 -0.2407 -0.02726 344 -0.2381 -0.02491 345 -0.2314 -0.01880 346 -0.2259 -0.01424 347 -0.2110 -0.00566 348 -0.2083 -0.00465 349 -0.0835 -0.00000 350 -0.0592 -0.00000 351 -0.0504 -0.00000 352 -0.0136 -0.00000 353 -0.0041 -0.00000 354 0.0117 -0.00000 355 0.0192 -0.00000 356 0.0268 -0.00000 357 0.2277 -0.00000 358 0.3332 -0.00000 359 0.3492 -0.00000 360 0.3531 -0.00000 361 0.4603 -0.00000 362 0.5105 -0.00000 363 0.5203 -0.00000 364 0.5332 -0.00000 365 0.6342 -0.00000 366 1.1686 0.00000 367 1.2798 0.00000 368 1.2879 0.00000 369 1.3664 0.00000 370 1.4693 0.00000 371 1.5654 0.00000 372 1.6130 0.00000 373 1.6553 0.00000 374 1.6571 0.00000 375 1.7513 0.00000 376 1.8705 0.00000 377 1.9760 0.00000 378 1.9844 0.00000 379 2.1561 0.00000 380 2.1620 0.00000 381 2.4305 0.00000 382 2.6473 0.00000 383 2.6694 0.00000 384 2.6750 0.00000 385 2.7284 0.00000 386 2.8769 0.00000 387 2.9715 0.00000 388 3.2003 0.00000 389 3.2017 0.00000 390 3.2393 0.00000 391 3.2672 0.00000 392 3.6643 0.00000 393 3.7091 0.00000 394 3.8251 0.00000 395 3.8595 0.00000 396 3.9207 0.00000 397 3.9785 0.00000 398 4.0232 0.00000 399 4.1250 0.00000 400 4.1392 0.00000 401 4.5578 0.00000 402 4.9287 0.00000 403 4.9338 0.00000 404 4.9995 0.00000 405 5.1141 0.00000 406 5.1369 0.00000 407 5.1463 0.00000 408 5.2861 0.00000 409 5.3291 0.00000 410 5.3440 0.00000 411 5.4139 0.00000 412 5.4490 0.00000 413 5.6079 0.00000 414 5.6336 0.00000 415 5.6912 0.00000 416 5.7428 0.00000 417 5.8152 0.00000 418 5.8448 0.00000 419 5.8634 0.00000 420 5.8666 0.00000 421 5.8768 0.00000 422 5.8905 0.00000 423 5.9326 0.00000 424 5.9727 0.00000 425 6.0100 0.00000 426 6.0348 0.00000 427 6.1969 0.00000 428 6.3048 0.00000 429 6.3520 0.00000 430 6.4089 0.00000 431 6.4681 0.00000 432 6.4942 0.00000 433 6.5598 0.00000 434 6.6428 0.00000 435 6.6547 0.00000 436 6.6608 0.00000 437 6.6900 0.00000 438 6.7211 0.00000 439 6.7604 0.00000 440 6.7909 0.00000 441 6.8370 0.00000 442 6.8564 0.00000 443 6.9550 0.00000 444 7.0392 0.00000 445 7.0726 0.00000 446 7.1292 0.00000 447 7.2576 0.00000 448 7.3083 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2511 1.00000 2 -22.5912 1.00000 3 -21.6627 1.00000 4 -20.5426 1.00000 5 -10.3666 1.00000 6 -10.1478 1.00000 7 -9.6993 1.00000 8 -9.6718 1.00000 9 -9.0194 1.00000 10 -8.4091 1.00000 11 -8.4071 1.00000 12 -8.3520 1.00000 13 -7.8142 1.00000 14 -7.6949 1.00000 15 -7.5191 1.00000 16 -7.5153 1.00000 17 -7.3917 1.00000 18 -7.2266 1.00000 19 -7.2120 1.00000 20 -7.1837 1.00000 21 -7.1816 1.00000 22 -7.1795 1.00000 23 -7.0308 1.00000 24 -6.9971 1.00000 25 -6.9511 1.00000 26 -6.9275 1.00000 27 -6.8406 1.00000 28 -6.8392 1.00000 29 -6.8007 1.00000 30 -6.7749 1.00000 31 -6.7662 1.00000 32 -6.6805 1.00000 33 -6.6711 1.00000 34 -6.6340 1.00000 35 -6.5580 1.00000 36 -6.5564 1.00000 37 -6.5439 1.00000 38 -6.4485 1.00000 39 -6.4413 1.00000 40 -6.4384 1.00000 41 -6.4189 1.00000 42 -6.4157 1.00000 43 -6.3157 1.00000 44 -6.3121 1.00000 45 -6.2923 1.00000 46 -6.2602 1.00000 47 -6.2145 1.00000 48 -6.1950 1.00000 49 -6.1834 1.00000 50 -6.1278 1.00000 51 -6.1223 1.00000 52 -6.1045 1.00000 53 -6.1008 1.00000 54 -6.0897 1.00000 55 -6.0887 1.00000 56 -6.0729 1.00000 57 -6.0578 1.00000 58 -6.0483 1.00000 59 -6.0369 1.00000 60 -6.0319 1.00000 61 -6.0268 1.00000 62 -6.0232 1.00000 63 -6.0213 1.00000 64 -6.0177 1.00000 65 -5.9511 1.00000 66 -5.9487 1.00000 67 -5.8896 1.00000 68 -5.8670 1.00000 69 -5.8453 1.00000 70 -5.8104 1.00000 71 -5.7724 1.00000 72 -5.7424 1.00000 73 -5.6976 1.00000 74 -5.6926 1.00000 75 -5.6890 1.00000 76 -5.6463 1.00000 77 -5.6130 1.00000 78 -5.6050 1.00000 79 -5.4921 1.00000 80 -5.4901 1.00000 81 -5.3849 1.00000 82 -5.3797 1.00000 83 -5.3395 1.00000 84 -5.3265 1.00000 85 -5.2921 1.00000 86 -5.2746 1.00000 87 -5.2603 1.00000 88 -5.1774 1.00000 89 -5.1644 1.00000 90 -5.1550 1.00000 91 -5.1506 1.00000 92 -5.1063 1.00000 93 -5.0943 1.00000 94 -5.0837 1.00000 95 -5.0752 1.00000 96 -5.0397 1.00000 97 -4.9974 1.00000 98 -4.9800 1.00000 99 -4.9426 1.00000 100 -4.9178 1.00000 101 -4.8733 1.00000 102 -4.8643 1.00000 103 -4.8557 1.00000 104 -4.8307 1.00000 105 -4.8256 1.00000 106 -4.8113 1.00000 107 -4.8036 1.00000 108 -4.7693 1.00000 109 -4.7074 1.00000 110 -4.6986 1.00000 111 -4.6791 1.00000 112 -4.6764 1.00000 113 -4.6482 1.00000 114 -4.6275 1.00000 115 -4.5905 1.00000 116 -4.5737 1.00000 117 -4.5377 1.00000 118 -4.4590 1.00000 119 -4.4500 1.00000 120 -4.4459 1.00000 121 -4.4082 1.00000 122 -4.3966 1.00000 123 -4.3560 1.00000 124 -4.3230 1.00000 125 -4.2973 1.00000 126 -4.2473 1.00000 127 -4.2404 1.00000 128 -4.2335 1.00000 129 -4.2248 1.00000 130 -4.2151 1.00000 131 -4.1983 1.00000 132 -4.1367 1.00000 133 -4.1351 1.00000 134 -4.1266 1.00000 135 -4.1235 1.00000 136 -4.1181 1.00000 137 -4.0778 1.00000 138 -4.0721 1.00000 139 -4.0650 1.00000 140 -4.0525 1.00000 141 -4.0375 1.00000 142 -4.0155 1.00000 143 -4.0093 1.00000 144 -3.9759 1.00000 145 -3.9570 1.00000 146 -3.9373 1.00000 147 -3.8534 1.00000 148 -3.8392 1.00000 149 -3.8325 1.00000 150 -3.8258 1.00000 151 -3.8173 1.00000 152 -3.8147 1.00000 153 -3.7934 1.00000 154 -3.7453 1.00000 155 -3.7440 1.00000 156 -3.7237 1.00000 157 -3.7098 1.00000 158 -3.7054 1.00000 159 -3.6820 1.00000 160 -3.6730 1.00000 161 -3.6476 1.00000 162 -3.6391 1.00000 163 -3.6345 1.00000 164 -3.6237 1.00000 165 -3.6162 1.00000 166 -3.6075 1.00000 167 -3.5926 1.00000 168 -3.5819 1.00000 169 -3.5720 1.00000 170 -3.5260 1.00000 171 -3.5198 1.00000 172 -3.4977 1.00000 173 -3.4886 1.00000 174 -3.4790 1.00000 175 -3.4724 1.00000 176 -3.4562 1.00000 177 -3.4512 1.00000 178 -3.4361 1.00000 179 -3.4320 1.00000 180 -3.4239 1.00000 181 -3.3682 1.00000 182 -3.3597 1.00000 183 -3.3369 1.00000 184 -3.3172 1.00000 185 -3.3134 1.00000 186 -3.3023 1.00000 187 -3.2955 1.00000 188 -3.2834 1.00000 189 -3.2777 1.00000 190 -3.2742 1.00000 191 -3.2544 1.00000 192 -3.2490 1.00000 193 -3.2405 1.00000 194 -3.2366 1.00000 195 -3.2253 1.00000 196 -3.2169 1.00000 197 -3.1982 1.00000 198 -3.1859 1.00000 199 -3.1656 1.00000 200 -3.0687 1.00000 201 -3.0659 1.00000 202 -3.0512 1.00000 203 -2.9884 1.00000 204 -2.9801 1.00000 205 -2.9739 1.00000 206 -2.9600 1.00000 207 -2.9527 1.00000 208 -2.9391 1.00000 209 -2.8697 1.00000 210 -2.8516 1.00000 211 -2.8491 1.00000 212 -2.8416 1.00000 213 -2.8263 1.00000 214 -2.7306 1.00000 215 -2.6928 1.00000 216 -2.6886 1.00000 217 -2.6816 1.00000 218 -2.6752 1.00000 219 -2.6693 1.00000 220 -2.6214 1.00000 221 -2.5317 1.00000 222 -2.5176 1.00000 223 -2.5069 1.00000 224 -2.5057 1.00000 225 -2.4983 1.00000 226 -2.4944 1.00000 227 -2.4915 1.00000 228 -2.4893 1.00000 229 -2.4856 1.00000 230 -2.4834 1.00000 231 -2.4594 1.00000 232 -2.4509 1.00000 233 -2.4163 1.00000 234 -2.4067 1.00000 235 -2.3975 1.00000 236 -2.3877 1.00000 237 -2.3109 1.00000 238 -2.3044 1.00000 239 -2.2977 1.00000 240 -2.2940 1.00000 241 -2.2476 1.00000 242 -2.2226 1.00000 243 -2.2148 1.00000 244 -2.1620 1.00000 245 -2.1204 1.00000 246 -2.1016 1.00000 247 -2.0936 1.00000 248 -2.0430 1.00000 249 -2.0403 1.00000 250 -2.0278 1.00000 251 -2.0157 1.00000 252 -1.9245 1.00000 253 -1.9219 1.00000 254 -1.9124 1.00000 255 -1.8995 1.00000 256 -1.8390 1.00000 257 -1.8333 1.00000 258 -1.7621 1.00000 259 -1.7286 1.00000 260 -1.7195 1.00000 261 -1.7126 1.00000 262 -1.6972 1.00000 263 -1.6908 1.00000 264 -1.6774 1.00000 265 -1.6668 1.00000 266 -1.6431 1.00000 267 -1.5715 1.00000 268 -1.5389 1.00000 269 -1.5343 1.00000 270 -1.5209 1.00000 271 -1.5174 1.00000 272 -1.5143 1.00000 273 -1.4975 1.00000 274 -1.4548 1.00000 275 -1.4508 1.00000 276 -1.4349 1.00000 277 -1.4254 1.00000 278 -1.4193 1.00000 279 -1.4169 1.00000 280 -1.4081 1.00000 281 -1.3910 1.00000 282 -1.3858 1.00000 283 -1.3677 1.00000 284 -1.3516 1.00000 285 -1.3285 1.00000 286 -1.3136 1.00000 287 -1.3050 1.00000 288 -1.2667 1.00000 289 -1.2482 1.00000 290 -1.2329 1.00000 291 -1.2305 1.00000 292 -1.1714 1.00000 293 -1.1686 1.00000 294 -1.1632 1.00000 295 -1.1593 1.00000 296 -1.1360 1.00000 297 -1.1045 1.00000 298 -1.0037 1.00000 299 -0.9921 1.00000 300 -0.9731 1.00000 301 -0.9549 1.00000 302 -0.9414 1.00000 303 -0.9384 1.00000 304 -0.9111 1.00000 305 -0.8926 1.00000 306 -0.8715 1.00000 307 -0.8375 1.00000 308 -0.8271 1.00000 309 -0.8058 1.00000 310 -0.7653 1.00000 311 -0.7530 1.00000 312 -0.7521 1.00000 313 -0.7300 1.00000 314 -0.7040 1.00000 315 -0.6848 1.00000 316 -0.6820 1.00000 317 -0.6349 1.00000 318 -0.6314 1.00000 319 -0.6274 1.00000 320 -0.6227 1.00000 321 -0.5732 1.00000 322 -0.5679 1.00000 323 -0.5358 1.00000 324 -0.5266 1.00000 325 -0.5106 1.00000 326 -0.5029 1.00000 327 -0.4985 1.00000 328 -0.4932 1.00000 329 -0.4825 1.00001 330 -0.4541 1.00034 331 -0.4494 1.00053 332 -0.4454 1.00078 333 -0.4435 1.00094 334 -0.4227 1.00511 335 -0.4183 1.00692 336 -0.3737 1.03453 337 -0.3301 0.72658 338 -0.3086 0.37456 339 -0.2974 0.20577 340 -0.2919 0.13836 341 -0.2495 -0.03391 342 -0.2423 -0.02867 343 -0.2390 -0.02569 344 -0.2362 -0.02315 345 -0.2289 -0.01661 346 -0.2222 -0.01160 347 -0.2109 -0.00561 348 -0.2076 -0.00443 349 -0.0801 -0.00000 350 -0.0593 -0.00000 351 -0.0436 -0.00000 352 -0.0209 -0.00000 353 -0.0072 -0.00000 354 0.0071 -0.00000 355 0.0188 -0.00000 356 0.0216 -0.00000 357 0.2262 -0.00000 358 0.3383 -0.00000 359 0.3500 -0.00000 360 0.3528 -0.00000 361 0.4558 -0.00000 362 0.5053 -0.00000 363 0.5209 -0.00000 364 0.5316 -0.00000 365 0.6332 -0.00000 366 1.1705 0.00000 367 1.2844 0.00000 368 1.2876 0.00000 369 1.3570 0.00000 370 1.4662 0.00000 371 1.5622 0.00000 372 1.6214 0.00000 373 1.6543 0.00000 374 1.6568 0.00000 375 1.7495 0.00000 376 1.8766 0.00000 377 1.9746 0.00000 378 1.9803 0.00000 379 2.1542 0.00000 380 2.1610 0.00000 381 2.4292 0.00000 382 2.6499 0.00000 383 2.6630 0.00000 384 2.6921 0.00000 385 2.7144 0.00000 386 2.8549 0.00000 387 2.9967 0.00000 388 3.2007 0.00000 389 3.2034 0.00000 390 3.2354 0.00000 391 3.2664 0.00000 392 3.6642 0.00000 393 3.7241 0.00000 394 3.7960 0.00000 395 3.8461 0.00000 396 3.9429 0.00000 397 3.9772 0.00000 398 4.0061 0.00000 399 4.1193 0.00000 400 4.1532 0.00000 401 4.5812 0.00000 402 4.9195 0.00000 403 4.9363 0.00000 404 4.9875 0.00000 405 5.1094 0.00000 406 5.1520 0.00000 407 5.1928 0.00000 408 5.2789 0.00000 409 5.3245 0.00000 410 5.3572 0.00000 411 5.3815 0.00000 412 5.4498 0.00000 413 5.6072 0.00000 414 5.6420 0.00000 415 5.6755 0.00000 416 5.7265 0.00000 417 5.8023 0.00000 418 5.8378 0.00000 419 5.8611 0.00000 420 5.8690 0.00000 421 5.8759 0.00000 422 5.8915 0.00000 423 5.9141 0.00000 424 5.9533 0.00000 425 6.0004 0.00000 426 6.0332 0.00000 427 6.1782 0.00000 428 6.3113 0.00000 429 6.3607 0.00000 430 6.4060 0.00000 431 6.4724 0.00000 432 6.5608 0.00000 433 6.5780 0.00000 434 6.6129 0.00000 435 6.6449 0.00000 436 6.6646 0.00000 437 6.6819 0.00000 438 6.7157 0.00000 439 6.7777 0.00000 440 6.8023 0.00000 441 6.8093 0.00000 442 6.8864 0.00000 443 6.9259 0.00000 444 7.0178 0.00000 445 7.0611 0.00000 446 7.1358 0.00000 447 7.2257 0.00000 448 7.3071 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2512 1.00000 2 -22.5913 1.00000 3 -21.6627 1.00000 4 -20.5427 1.00000 5 -10.3665 1.00000 6 -10.1478 1.00000 7 -9.6733 1.00000 8 -9.2386 1.00000 9 -9.2359 1.00000 10 -9.2262 1.00000 11 -7.9498 1.00000 12 -7.9029 1.00000 13 -7.8979 1.00000 14 -7.7599 1.00000 15 -7.5431 1.00000 16 -7.5342 1.00000 17 -7.5279 1.00000 18 -7.1131 1.00000 19 -7.0661 1.00000 20 -7.0623 1.00000 21 -7.0582 1.00000 22 -7.0525 1.00000 23 -7.0450 1.00000 24 -6.9597 1.00000 25 -6.7804 1.00000 26 -6.7783 1.00000 27 -6.7708 1.00000 28 -6.7620 1.00000 29 -6.7549 1.00000 30 -6.7376 1.00000 31 -6.7023 1.00000 32 -6.6971 1.00000 33 -6.6954 1.00000 34 -6.6926 1.00000 35 -6.6906 1.00000 36 -6.6840 1.00000 37 -6.5645 1.00000 38 -6.5600 1.00000 39 -6.5546 1.00000 40 -6.5493 1.00000 41 -6.5425 1.00000 42 -6.5387 1.00000 43 -6.4999 1.00000 44 -6.4966 1.00000 45 -6.4879 1.00000 46 -6.2650 1.00000 47 -6.2565 1.00000 48 -6.2512 1.00000 49 -6.2489 1.00000 50 -6.2423 1.00000 51 -6.2356 1.00000 52 -6.2016 1.00000 53 -6.1245 1.00000 54 -6.1218 1.00000 55 -6.1162 1.00000 56 -6.0918 1.00000 57 -6.0646 1.00000 58 -6.0633 1.00000 59 -6.0610 1.00000 60 -6.0597 1.00000 61 -6.0582 1.00000 62 -6.0276 1.00000 63 -5.8578 1.00000 64 -5.7823 1.00000 65 -5.7687 1.00000 66 -5.7601 1.00000 67 -5.7552 1.00000 68 -5.7526 1.00000 69 -5.7516 1.00000 70 -5.7467 1.00000 71 -5.7441 1.00000 72 -5.7210 1.00000 73 -5.7068 1.00000 74 -5.7028 1.00000 75 -5.6707 1.00000 76 -5.6292 1.00000 77 -5.6269 1.00000 78 -5.6224 1.00000 79 -5.5970 1.00000 80 -5.5942 1.00000 81 -5.5876 1.00000 82 -5.4962 1.00000 83 -5.4932 1.00000 84 -5.4740 1.00000 85 -5.2842 1.00000 86 -5.2720 1.00000 87 -5.2654 1.00000 88 -5.1933 1.00000 89 -5.1491 1.00000 90 -5.1470 1.00000 91 -5.1435 1.00000 92 -5.1413 1.00000 93 -5.1398 1.00000 94 -5.1359 1.00000 95 -5.1284 1.00000 96 -5.1201 1.00000 97 -5.1127 1.00000 98 -5.0792 1.00000 99 -4.9929 1.00000 100 -4.9854 1.00000 101 -4.9832 1.00000 102 -4.8988 1.00000 103 -4.8776 1.00000 104 -4.8005 1.00000 105 -4.7945 1.00000 106 -4.7912 1.00000 107 -4.7772 1.00000 108 -4.7685 1.00000 109 -4.7621 1.00000 110 -4.7217 1.00000 111 -4.6303 1.00000 112 -4.6279 1.00000 113 -4.6101 1.00000 114 -4.5121 1.00000 115 -4.5068 1.00000 116 -4.4880 1.00000 117 -4.4121 1.00000 118 -4.4102 1.00000 119 -4.4084 1.00000 120 -4.4049 1.00000 121 -4.4026 1.00000 122 -4.3985 1.00000 123 -4.3965 1.00000 124 -4.3932 1.00000 125 -4.3897 1.00000 126 -4.3854 1.00000 127 -4.3844 1.00000 128 -4.3746 1.00000 129 -4.3112 1.00000 130 -4.1267 1.00000 131 -4.1018 1.00000 132 -4.0967 1.00000 133 -4.0809 1.00000 134 -4.0793 1.00000 135 -4.0726 1.00000 136 -4.0659 1.00000 137 -4.0620 1.00000 138 -4.0447 1.00000 139 -4.0309 1.00000 140 -4.0069 1.00000 141 -3.9321 1.00000 142 -3.9280 1.00000 143 -3.9190 1.00000 144 -3.9161 1.00000 145 -3.9093 1.00000 146 -3.9072 1.00000 147 -3.8389 1.00000 148 -3.8340 1.00000 149 -3.8321 1.00000 150 -3.8290 1.00000 151 -3.8280 1.00000 152 -3.8268 1.00000 153 -3.8168 1.00000 154 -3.8036 1.00000 155 -3.7975 1.00000 156 -3.7649 1.00000 157 -3.7549 1.00000 158 -3.7497 1.00000 159 -3.7483 1.00000 160 -3.7330 1.00000 161 -3.7268 1.00000 162 -3.6876 1.00000 163 -3.6762 1.00000 164 -3.6647 1.00000 165 -3.6064 1.00000 166 -3.6036 1.00000 167 -3.5659 1.00000 168 -3.5456 1.00000 169 -3.5417 1.00000 170 -3.5377 1.00000 171 -3.5365 1.00000 172 -3.5307 1.00000 173 -3.5272 1.00000 174 -3.5244 1.00000 175 -3.5203 1.00000 176 -3.5134 1.00000 177 -3.5008 1.00000 178 -3.4977 1.00000 179 -3.4831 1.00000 180 -3.4434 1.00000 181 -3.4407 1.00000 182 -3.4380 1.00000 183 -3.3926 1.00000 184 -3.3869 1.00000 185 -3.3749 1.00000 186 -3.3625 1.00000 187 -3.3599 1.00000 188 -3.3457 1.00000 189 -3.3053 1.00000 190 -3.2985 1.00000 191 -3.2378 1.00000 192 -3.2345 1.00000 193 -3.2095 1.00000 194 -3.2035 1.00000 195 -3.1959 1.00000 196 -3.1854 1.00000 197 -3.1059 1.00000 198 -3.1015 1.00000 199 -3.0992 1.00000 200 -3.0930 1.00000 201 -3.0864 1.00000 202 -3.0672 1.00000 203 -3.0323 1.00000 204 -3.0207 1.00000 205 -2.9954 1.00000 206 -2.9490 1.00000 207 -2.9301 1.00000 208 -2.9260 1.00000 209 -2.8324 1.00000 210 -2.8033 1.00000 211 -2.7984 1.00000 212 -2.7309 1.00000 213 -2.5517 1.00000 214 -2.5421 1.00000 215 -2.5283 1.00000 216 -2.4848 1.00000 217 -2.4778 1.00000 218 -2.4757 1.00000 219 -2.4690 1.00000 220 -2.4648 1.00000 221 -2.4599 1.00000 222 -2.4310 1.00000 223 -2.4245 1.00000 224 -2.4147 1.00000 225 -2.3754 1.00000 226 -2.3656 1.00000 227 -2.3559 1.00000 228 -2.3381 1.00000 229 -2.3294 1.00000 230 -2.3215 1.00000 231 -2.3124 1.00000 232 -2.3085 1.00000 233 -2.3009 1.00000 234 -2.2894 1.00000 235 -2.2804 1.00000 236 -2.2679 1.00000 237 -2.2631 1.00000 238 -2.1953 1.00000 239 -2.1887 1.00000 240 -2.1806 1.00000 241 -2.1721 1.00000 242 -2.1710 1.00000 243 -2.1678 1.00000 244 -2.1573 1.00000 245 -2.1429 1.00000 246 -2.1024 1.00000 247 -2.0458 1.00000 248 -2.0431 1.00000 249 -2.0343 1.00000 250 -2.0293 1.00000 251 -2.0264 1.00000 252 -2.0155 1.00000 253 -2.0030 1.00000 254 -1.9811 1.00000 255 -1.9757 1.00000 256 -1.9589 1.00000 257 -1.9556 1.00000 258 -1.9342 1.00000 259 -1.9294 1.00000 260 -1.9242 1.00000 261 -1.7248 1.00000 262 -1.6958 1.00000 263 -1.6780 1.00000 264 -1.5853 1.00000 265 -1.5810 1.00000 266 -1.5761 1.00000 267 -1.5491 1.00000 268 -1.5330 1.00000 269 -1.5252 1.00000 270 -1.5207 1.00000 271 -1.5174 1.00000 272 -1.4928 1.00000 273 -1.4820 1.00000 274 -1.4267 1.00000 275 -1.4175 1.00000 276 -1.4026 1.00000 277 -1.3201 1.00000 278 -1.3100 1.00000 279 -1.3033 1.00000 280 -1.2991 1.00000 281 -1.2942 1.00000 282 -1.2892 1.00000 283 -1.2860 1.00000 284 -1.2793 1.00000 285 -1.2516 1.00000 286 -1.2020 1.00000 287 -1.1808 1.00000 288 -1.1685 1.00000 289 -1.1585 1.00000 290 -1.1537 1.00000 291 -1.1469 1.00000 292 -1.1372 1.00000 293 -1.1275 1.00000 294 -1.1251 1.00000 295 -1.1232 1.00000 296 -1.1185 1.00000 297 -1.1022 1.00000 298 -1.0936 1.00000 299 -1.0917 1.00000 300 -1.0850 1.00000 301 -1.0449 1.00000 302 -1.0324 1.00000 303 -1.0012 1.00000 304 -0.9263 1.00000 305 -0.8610 1.00000 306 -0.8521 1.00000 307 -0.8424 1.00000 308 -0.8303 1.00000 309 -0.8263 1.00000 310 -0.7789 1.00000 311 -0.7409 1.00000 312 -0.7335 1.00000 313 -0.7247 1.00000 314 -0.6637 1.00000 315 -0.6524 1.00000 316 -0.6499 1.00000 317 -0.6457 1.00000 318 -0.6413 1.00000 319 -0.6230 1.00000 320 -0.6209 1.00000 321 -0.6123 1.00000 322 -0.5954 1.00000 323 -0.5598 1.00000 324 -0.5519 1.00000 325 -0.5476 1.00000 326 -0.5437 1.00000 327 -0.5368 1.00000 328 -0.5285 1.00000 329 -0.5211 1.00000 330 -0.5154 1.00000 331 -0.5042 1.00000 332 -0.5001 1.00000 333 -0.4976 1.00000 334 -0.4937 1.00000 335 -0.4903 1.00000 336 -0.4817 1.00001 337 -0.4780 1.00002 338 -0.4749 1.00003 339 -0.4724 1.00005 340 -0.4493 1.00054 341 -0.4414 1.00113 342 -0.4355 1.00190 343 -0.3263 0.66754 344 -0.2128 -0.00639 345 -0.2055 -0.00378 346 -0.2033 -0.00320 347 -0.1966 -0.00185 348 -0.1932 -0.00139 349 -0.1746 -0.00023 350 -0.1501 -0.00001 351 -0.1491 -0.00001 352 -0.1127 -0.00000 353 0.1169 -0.00000 354 0.1196 -0.00000 355 0.1342 -0.00000 356 0.1380 -0.00000 357 0.1389 -0.00000 358 0.1455 -0.00000 359 0.3410 -0.00000 360 0.3508 -0.00000 361 0.3598 -0.00000 362 0.3635 -0.00000 363 0.3675 -0.00000 364 0.3686 -0.00000 365 0.4778 -0.00000 366 0.4957 -0.00000 367 0.5653 -0.00000 368 0.8840 -0.00000 369 0.9023 -0.00000 370 1.0105 -0.00000 371 1.3937 0.00000 372 1.4050 0.00000 373 1.4142 0.00000 374 1.4255 0.00000 375 1.4290 0.00000 376 1.5799 0.00000 377 2.3035 0.00000 378 2.4504 0.00000 379 2.4833 0.00000 380 2.5213 0.00000 381 2.5800 0.00000 382 2.6320 0.00000 383 2.7508 0.00000 384 2.9709 0.00000 385 2.9748 0.00000 386 2.9770 0.00000 387 3.4401 0.00000 388 3.4448 0.00000 389 3.4528 0.00000 390 3.6657 0.00000 391 3.6773 0.00000 392 3.6961 0.00000 393 3.7172 0.00000 394 3.7246 0.00000 395 3.8590 0.00000 396 3.9057 0.00000 397 3.9150 0.00000 398 3.9267 0.00000 399 4.3164 0.00000 400 4.3251 0.00000 401 4.3359 0.00000 402 4.5681 0.00000 403 4.6002 0.00000 404 4.6224 0.00000 405 4.6404 0.00000 406 4.8467 0.00000 407 5.0480 0.00000 408 5.1874 0.00000 409 5.2788 0.00000 410 5.3194 0.00000 411 5.4097 0.00000 412 5.5658 0.00000 413 5.6715 0.00000 414 5.6863 0.00000 415 5.7099 0.00000 416 5.7407 0.00000 417 5.7902 0.00000 418 5.8220 0.00000 419 5.8855 0.00000 420 5.9129 0.00000 421 5.9615 0.00000 422 6.0727 0.00000 423 6.1228 0.00000 424 6.1807 0.00000 425 6.2876 0.00000 426 6.3123 0.00000 427 6.3383 0.00000 428 6.3463 0.00000 429 6.3604 0.00000 430 6.3926 0.00000 431 6.4434 0.00000 432 6.4792 0.00000 433 6.5069 0.00000 434 6.5152 0.00000 435 6.5467 0.00000 436 6.5910 0.00000 437 6.6849 0.00000 438 6.7211 0.00000 439 6.8451 0.00000 440 6.8746 0.00000 441 6.9081 0.00000 442 7.0095 0.00000 443 7.2033 0.00000 444 7.2710 0.00000 445 7.3348 0.00000 446 7.4372 0.00000 447 7.5045 0.00000 448 7.6128 0.00000 Fermi energy: -0.3161356413 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2512 1.00000 2 -22.5914 1.00000 3 -21.6628 1.00000 4 -20.5427 1.00000 5 -10.3668 1.00000 6 -10.1479 1.00000 7 -9.9416 1.00000 8 -9.6729 1.00000 9 -8.5909 1.00000 10 -8.1125 1.00000 11 -8.1071 1.00000 12 -8.1055 1.00000 13 -8.1018 1.00000 14 -8.0955 1.00000 15 -8.0943 1.00000 16 -7.7951 1.00000 17 -7.4616 1.00000 18 -7.4105 1.00000 19 -7.2021 1.00000 20 -7.1716 1.00000 21 -7.1675 1.00000 22 -7.1164 1.00000 23 -7.0285 1.00000 24 -7.0262 1.00000 25 -7.0254 1.00000 26 -7.0206 1.00000 27 -7.0185 1.00000 28 -7.0166 1.00000 29 -7.0154 1.00000 30 -7.0133 1.00000 31 -6.8582 1.00000 32 -6.5668 1.00000 33 -6.5630 1.00000 34 -6.5570 1.00000 35 -6.2820 1.00000 36 -6.2723 1.00000 37 -6.2716 1.00000 38 -6.2658 1.00000 39 -6.2616 1.00000 40 -6.2591 1.00000 41 -6.2573 1.00000 42 -6.2545 1.00000 43 -6.2529 1.00000 44 -6.2522 1.00000 45 -6.2519 1.00000 46 -6.2497 1.00000 47 -6.2491 1.00000 48 -6.2469 1.00000 49 -6.2442 1.00000 50 -6.2061 1.00000 51 -6.1661 1.00000 52 -6.1641 1.00000 53 -6.1566 1.00000 54 -6.1169 1.00000 55 -6.1105 1.00000 56 -6.1044 1.00000 57 -6.1012 1.00000 58 -6.0968 1.00000 59 -6.0929 1.00000 60 -6.0462 1.00000 61 -5.9436 1.00000 62 -5.9051 1.00000 63 -5.9015 1.00000 64 -5.9000 1.00000 65 -5.8947 1.00000 66 -5.8862 1.00000 67 -5.8189 1.00000 68 -5.7813 1.00000 69 -5.7782 1.00000 70 -5.7741 1.00000 71 -5.7723 1.00000 72 -5.7709 1.00000 73 -5.7277 1.00000 74 -5.4367 1.00000 75 -5.4280 1.00000 76 -5.4260 1.00000 77 -5.4248 1.00000 78 -5.4232 1.00000 79 -5.4209 1.00000 80 -5.3675 1.00000 81 -5.3448 1.00000 82 -5.3399 1.00000 83 -5.2824 1.00000 84 -5.2747 1.00000 85 -5.2712 1.00000 86 -5.2709 1.00000 87 -5.2702 1.00000 88 -5.2515 1.00000 89 -5.2354 1.00000 90 -5.2345 1.00000 91 -5.2302 1.00000 92 -5.2272 1.00000 93 -5.2228 1.00000 94 -5.2199 1.00000 95 -4.9613 1.00000 96 -4.8417 1.00000 97 -4.8293 1.00000 98 -4.8266 1.00000 99 -4.8229 1.00000 100 -4.8172 1.00000 101 -4.7917 1.00000 102 -4.7714 1.00000 103 -4.7698 1.00000 104 -4.7639 1.00000 105 -4.7617 1.00000 106 -4.7594 1.00000 107 -4.7583 1.00000 108 -4.7570 1.00000 109 -4.7527 1.00000 110 -4.7525 1.00000 111 -4.7487 1.00000 112 -4.7450 1.00000 113 -4.7080 1.00000 114 -4.6224 1.00000 115 -4.6162 1.00000 116 -4.6125 1.00000 117 -4.6095 1.00000 118 -4.6079 1.00000 119 -4.5454 1.00000 120 -4.3800 1.00000 121 -4.3429 1.00000 122 -4.3330 1.00000 123 -4.3287 1.00000 124 -4.3241 1.00000 125 -4.3214 1.00000 126 -4.3178 1.00000 127 -4.3147 1.00000 128 -4.3127 1.00000 129 -4.2617 1.00000 130 -4.2291 1.00000 131 -4.2237 1.00000 132 -4.2103 1.00000 133 -4.1799 1.00000 134 -4.1746 1.00000 135 -4.1629 1.00000 136 -4.1614 1.00000 137 -4.1578 1.00000 138 -4.1566 1.00000 139 -4.1307 1.00000 140 -4.0231 1.00000 141 -4.0146 1.00000 142 -4.0103 1.00000 143 -4.0066 1.00000 144 -4.0041 1.00000 145 -3.9988 1.00000 146 -3.9957 1.00000 147 -3.9920 1.00000 148 -3.9734 1.00000 149 -3.8862 1.00000 150 -3.8842 1.00000 151 -3.7920 1.00000 152 -3.7883 1.00000 153 -3.7836 1.00000 154 -3.7819 1.00000 155 -3.7775 1.00000 156 -3.7605 1.00000 157 -3.7043 1.00000 158 -3.6971 1.00000 159 -3.6935 1.00000 160 -3.5519 1.00000 161 -3.5370 1.00000 162 -3.5364 1.00000 163 -3.5336 1.00000 164 -3.5311 1.00000 165 -3.5221 1.00000 166 -3.4613 1.00000 167 -3.4495 1.00000 168 -3.4435 1.00000 169 -3.4410 1.00000 170 -3.4301 1.00000 171 -3.4249 1.00000 172 -3.4209 1.00000 173 -3.4184 1.00000 174 -3.3751 1.00000 175 -3.3709 1.00000 176 -3.3594 1.00000 177 -3.3500 1.00000 178 -3.3450 1.00000 179 -3.3425 1.00000 180 -3.3419 1.00000 181 -3.3393 1.00000 182 -3.3370 1.00000 183 -3.3358 1.00000 184 -3.3333 1.00000 185 -3.3315 1.00000 186 -3.3288 1.00000 187 -3.3250 1.00000 188 -3.3244 1.00000 189 -3.3184 1.00000 190 -3.3170 1.00000 191 -3.3143 1.00000 192 -3.3125 1.00000 193 -3.3001 1.00000 194 -3.2328 1.00000 195 -3.2009 1.00000 196 -3.2004 1.00000 197 -3.1922 1.00000 198 -3.1877 1.00000 199 -3.1863 1.00000 200 -3.1802 1.00000 201 -3.1402 1.00000 202 -3.1393 1.00000 203 -3.1305 1.00000 204 -3.1230 1.00000 205 -3.1178 1.00000 206 -3.0936 1.00000 207 -3.0842 1.00000 208 -3.0429 1.00000 209 -3.0395 1.00000 210 -3.0369 1.00000 211 -3.0172 1.00000 212 -3.0145 1.00000 213 -3.0107 1.00000 214 -2.9941 1.00000 215 -2.9719 1.00000 216 -2.9202 1.00000 217 -2.7260 1.00000 218 -2.6383 1.00000 219 -2.6337 1.00000 220 -2.6327 1.00000 221 -2.6314 1.00000 222 -2.6288 1.00000 223 -2.6235 1.00000 224 -2.5589 1.00000 225 -2.5570 1.00000 226 -2.5546 1.00000 227 -2.5510 1.00000 228 -2.5506 1.00000 229 -2.5468 1.00000 230 -2.5303 1.00000 231 -2.5266 1.00000 232 -2.5216 1.00000 233 -2.4481 1.00000 234 -2.4388 1.00000 235 -2.4134 1.00000 236 -2.3724 1.00000 237 -2.3681 1.00000 238 -2.3620 1.00000 239 -2.3604 1.00000 240 -2.3581 1.00000 241 -2.3487 1.00000 242 -2.2781 1.00000 243 -2.2608 1.00000 244 -2.2566 1.00000 245 -2.2520 1.00000 246 -2.2498 1.00000 247 -2.1556 1.00000 248 -1.9961 1.00000 249 -1.9880 1.00000 250 -1.9850 1.00000 251 -1.9667 1.00000 252 -1.9659 1.00000 253 -1.9642 1.00000 254 -1.9156 1.00000 255 -1.9017 1.00000 256 -1.8959 1.00000 257 -1.8853 1.00000 258 -1.8734 1.00000 259 -1.8692 1.00000 260 -1.8675 1.00000 261 -1.8662 1.00000 262 -1.8362 1.00000 263 -1.8352 1.00000 264 -1.8326 1.00000 265 -1.8304 1.00000 266 -1.8292 1.00000 267 -1.8239 1.00000 268 -1.6914 1.00000 269 -1.6882 1.00000 270 -1.6798 1.00000 271 -1.6793 1.00000 272 -1.6656 1.00000 273 -1.6489 1.00000 274 -1.6469 1.00000 275 -1.6036 1.00000 276 -1.5921 1.00000 277 -1.5874 1.00000 278 -1.5838 1.00000 279 -1.5642 1.00000 280 -1.5445 1.00000 281 -1.5430 1.00000 282 -1.5345 1.00000 283 -1.5308 1.00000 284 -1.5287 1.00000 285 -1.5266 1.00000 286 -1.5215 1.00000 287 -1.4158 1.00000 288 -1.3979 1.00000 289 -1.3976 1.00000 290 -1.3845 1.00000 291 -1.3819 1.00000 292 -1.3783 1.00000 293 -1.3759 1.00000 294 -1.3470 1.00000 295 -1.2806 1.00000 296 -1.2762 1.00000 297 -1.2641 1.00000 298 -1.0894 1.00000 299 -1.0843 1.00000 300 -1.0576 1.00000 301 -0.8874 1.00000 302 -0.8785 1.00000 303 -0.8573 1.00000 304 -0.8512 1.00000 305 -0.8484 1.00000 306 -0.8449 1.00000 307 -0.8033 1.00000 308 -0.8011 1.00000 309 -0.7680 1.00000 310 -0.6635 1.00000 311 -0.6568 1.00000 312 -0.6533 1.00000 313 -0.6478 1.00000 314 -0.6451 1.00000 315 -0.5805 1.00000 316 -0.5524 1.00000 317 -0.5431 1.00000 318 -0.4796 1.00002 319 -0.4550 1.00031 320 -0.4529 1.00038 321 -0.4454 1.00079 322 -0.3484 0.93969 323 -0.3384 0.83910 324 -0.2937 0.15957 325 -0.2908 0.12652 326 -0.2768 0.01323 327 -0.2753 0.00579 328 -0.2738 -0.00119 329 -0.2715 -0.01027 330 -0.2711 -0.01140 331 -0.2678 -0.02124 332 -0.2653 -0.02673 333 -0.2646 -0.02807 334 -0.2633 -0.03001 335 -0.2450 -0.03090 336 -0.2276 -0.01558 337 -0.2247 -0.01337 338 -0.2221 -0.01156 339 -0.0753 -0.00000 340 -0.0716 -0.00000 341 -0.0590 -0.00000 342 -0.0510 -0.00000 343 -0.0488 -0.00000 344 -0.0458 -0.00000 345 -0.0421 -0.00000 346 -0.0418 -0.00000 347 -0.0235 -0.00000 348 -0.0220 -0.00000 349 -0.0179 -0.00000 350 -0.0141 -0.00000 351 -0.0117 -0.00000 352 -0.0090 -0.00000 353 0.1237 -0.00000 354 0.2454 -0.00000 355 0.2478 -0.00000 356 0.2520 -0.00000 357 0.2733 -0.00000 358 0.2751 -0.00000 359 0.2856 -0.00000 360 0.3875 -0.00000 361 0.6214 -0.00000 362 0.6256 -0.00000 363 0.6787 -0.00000 364 1.7357 0.00000 365 1.7368 0.00000 366 1.7385 0.00000 367 1.7409 0.00000 368 1.7420 0.00000 369 1.7427 0.00000 370 1.9595 0.00000 371 2.0221 0.00000 372 2.0514 0.00000 373 2.0599 0.00000 374 2.0736 0.00000 375 2.0769 0.00000 376 2.0858 0.00000 377 2.0910 0.00000 378 2.2130 0.00000 379 2.2550 0.00000 380 2.2587 0.00000 381 2.2681 0.00000 382 2.2749 0.00000 383 2.2806 0.00000 384 2.3099 0.00000 385 2.4070 0.00000 386 2.4097 0.00000 387 2.4452 0.00000 388 2.5241 0.00000 389 2.7545 0.00000 390 2.7610 0.00000 391 2.7667 0.00000 392 3.3610 0.00000 393 3.3858 0.00000 394 3.3904 0.00000 395 3.3978 0.00000 396 3.4133 0.00000 397 3.4989 0.00000 398 4.0995 0.00000 399 4.1880 0.00000 400 4.2679 0.00000 401 4.3690 0.00000 402 4.3943 0.00000 403 4.4620 0.00000 404 4.6698 0.00000 405 5.1638 0.00000 406 5.2093 0.00000 407 5.2145 0.00000 408 5.2337 0.00000 409 5.2636 0.00000 410 5.2712 0.00000 411 5.3026 0.00000 412 5.3607 0.00000 413 5.4742 0.00000 414 5.6327 0.00000 415 5.6566 0.00000 416 5.7462 0.00000 417 5.7535 0.00000 418 5.7785 0.00000 419 5.8102 0.00000 420 5.9270 0.00000 421 5.9986 0.00000 422 6.0688 0.00000 423 6.0969 0.00000 424 6.2168 0.00000 425 6.2547 0.00000 426 6.3065 0.00000 427 6.3284 0.00000 428 6.3821 0.00000 429 6.4262 0.00000 430 6.5839 0.00000 431 6.7331 0.00000 432 6.8267 0.00000 433 6.8589 0.00000 434 6.9393 0.00000 435 6.9713 0.00000 436 7.0159 0.00000 437 7.0910 0.00000 438 7.1891 0.00000 439 7.3301 0.00000 440 7.3541 0.00000 441 7.4043 0.00000 442 7.4366 0.00000 443 7.4887 0.00000 444 7.5126 0.00000 445 7.5709 0.00000 446 7.6263 0.00000 447 8.8455 0.00000 448 8.8631 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2511 1.00000 2 -22.5912 1.00000 3 -21.6626 1.00000 4 -20.5426 1.00000 5 -10.3664 1.00000 6 -10.1478 1.00000 7 -9.7000 1.00000 8 -9.6710 1.00000 9 -9.0186 1.00000 10 -8.4108 1.00000 11 -8.4078 1.00000 12 -8.3515 1.00000 13 -7.8125 1.00000 14 -7.6962 1.00000 15 -7.5197 1.00000 16 -7.5170 1.00000 17 -7.3884 1.00000 18 -7.2266 1.00000 19 -7.2126 1.00000 20 -7.1829 1.00000 21 -7.1812 1.00000 22 -7.1771 1.00000 23 -7.0251 1.00000 24 -7.0006 1.00000 25 -6.9518 1.00000 26 -6.9276 1.00000 27 -6.8417 1.00000 28 -6.8379 1.00000 29 -6.8009 1.00000 30 -6.7769 1.00000 31 -6.7696 1.00000 32 -6.6792 1.00000 33 -6.6684 1.00000 34 -6.6341 1.00000 35 -6.5601 1.00000 36 -6.5556 1.00000 37 -6.5424 1.00000 38 -6.4523 1.00000 39 -6.4398 1.00000 40 -6.4364 1.00000 41 -6.4174 1.00000 42 -6.4125 1.00000 43 -6.3171 1.00000 44 -6.3095 1.00000 45 -6.2928 1.00000 46 -6.2613 1.00000 47 -6.2107 1.00000 48 -6.1984 1.00000 49 -6.1858 1.00000 50 -6.1322 1.00000 51 -6.1290 1.00000 52 -6.1054 1.00000 53 -6.1030 1.00000 54 -6.0893 1.00000 55 -6.0890 1.00000 56 -6.0749 1.00000 57 -6.0557 1.00000 58 -6.0481 1.00000 59 -6.0395 1.00000 60 -6.0325 1.00000 61 -6.0282 1.00000 62 -6.0239 1.00000 63 -6.0220 1.00000 64 -6.0167 1.00000 65 -5.9524 1.00000 66 -5.9475 1.00000 67 -5.8887 1.00000 68 -5.8675 1.00000 69 -5.8424 1.00000 70 -5.8074 1.00000 71 -5.7727 1.00000 72 -5.7454 1.00000 73 -5.6996 1.00000 74 -5.6926 1.00000 75 -5.6913 1.00000 76 -5.6486 1.00000 77 -5.6095 1.00000 78 -5.6023 1.00000 79 -5.4946 1.00000 80 -5.4914 1.00000 81 -5.3866 1.00000 82 -5.3795 1.00000 83 -5.3300 1.00000 84 -5.3227 1.00000 85 -5.2958 1.00000 86 -5.2737 1.00000 87 -5.2605 1.00000 88 -5.1704 1.00000 89 -5.1645 1.00000 90 -5.1517 1.00000 91 -5.1468 1.00000 92 -5.1126 1.00000 93 -5.0906 1.00000 94 -5.0866 1.00000 95 -5.0773 1.00000 96 -5.0402 1.00000 97 -4.9894 1.00000 98 -4.9766 1.00000 99 -4.9461 1.00000 100 -4.9152 1.00000 101 -4.8882 1.00000 102 -4.8719 1.00000 103 -4.8587 1.00000 104 -4.8334 1.00000 105 -4.8261 1.00000 106 -4.8121 1.00000 107 -4.8020 1.00000 108 -4.7671 1.00000 109 -4.7084 1.00000 110 -4.6986 1.00000 111 -4.6776 1.00000 112 -4.6578 1.00000 113 -4.6434 1.00000 114 -4.6313 1.00000 115 -4.5887 1.00000 116 -4.5768 1.00000 117 -4.5438 1.00000 118 -4.4538 1.00000 119 -4.4474 1.00000 120 -4.4332 1.00000 121 -4.4115 1.00000 122 -4.4026 1.00000 123 -4.3395 1.00000 124 -4.3301 1.00000 125 -4.3215 1.00000 126 -4.2451 1.00000 127 -4.2437 1.00000 128 -4.2379 1.00000 129 -4.2338 1.00000 130 -4.2140 1.00000 131 -4.1981 1.00000 132 -4.1410 1.00000 133 -4.1356 1.00000 134 -4.1346 1.00000 135 -4.1251 1.00000 136 -4.1152 1.00000 137 -4.0809 1.00000 138 -4.0789 1.00000 139 -4.0660 1.00000 140 -4.0427 1.00000 141 -4.0383 1.00000 142 -4.0085 1.00000 143 -4.0059 1.00000 144 -3.9761 1.00000 145 -3.9528 1.00000 146 -3.9299 1.00000 147 -3.8560 1.00000 148 -3.8423 1.00000 149 -3.8333 1.00000 150 -3.8277 1.00000 151 -3.8180 1.00000 152 -3.8155 1.00000 153 -3.7954 1.00000 154 -3.7551 1.00000 155 -3.7460 1.00000 156 -3.7223 1.00000 157 -3.7046 1.00000 158 -3.6989 1.00000 159 -3.6824 1.00000 160 -3.6754 1.00000 161 -3.6393 1.00000 162 -3.6353 1.00000 163 -3.6310 1.00000 164 -3.6179 1.00000 165 -3.6139 1.00000 166 -3.6023 1.00000 167 -3.5796 1.00000 168 -3.5723 1.00000 169 -3.5684 1.00000 170 -3.5216 1.00000 171 -3.5146 1.00000 172 -3.4981 1.00000 173 -3.4835 1.00000 174 -3.4785 1.00000 175 -3.4705 1.00000 176 -3.4485 1.00000 177 -3.4428 1.00000 178 -3.4316 1.00000 179 -3.4281 1.00000 180 -3.4227 1.00000 181 -3.3699 1.00000 182 -3.3585 1.00000 183 -3.3348 1.00000 184 -3.3243 1.00000 185 -3.3149 1.00000 186 -3.3032 1.00000 187 -3.2981 1.00000 188 -3.2904 1.00000 189 -3.2805 1.00000 190 -3.2778 1.00000 191 -3.2677 1.00000 192 -3.2594 1.00000 193 -3.2454 1.00000 194 -3.2403 1.00000 195 -3.2262 1.00000 196 -3.2207 1.00000 197 -3.1959 1.00000 198 -3.1808 1.00000 199 -3.1666 1.00000 200 -3.0834 1.00000 201 -3.0644 1.00000 202 -3.0460 1.00000 203 -2.9881 1.00000 204 -2.9792 1.00000 205 -2.9694 1.00000 206 -2.9636 1.00000 207 -2.9535 1.00000 208 -2.9388 1.00000 209 -2.8680 1.00000 210 -2.8503 1.00000 211 -2.8463 1.00000 212 -2.8392 1.00000 213 -2.8320 1.00000 214 -2.7307 1.00000 215 -2.6952 1.00000 216 -2.6854 1.00000 217 -2.6813 1.00000 218 -2.6712 1.00000 219 -2.6562 1.00000 220 -2.6346 1.00000 221 -2.5242 1.00000 222 -2.5156 1.00000 223 -2.5108 1.00000 224 -2.5063 1.00000 225 -2.4999 1.00000 226 -2.4955 1.00000 227 -2.4914 1.00000 228 -2.4873 1.00000 229 -2.4851 1.00000 230 -2.4783 1.00000 231 -2.4706 1.00000 232 -2.4487 1.00000 233 -2.4177 1.00000 234 -2.4107 1.00000 235 -2.3987 1.00000 236 -2.3916 1.00000 237 -2.3115 1.00000 238 -2.3049 1.00000 239 -2.2953 1.00000 240 -2.2866 1.00000 241 -2.2520 1.00000 242 -2.2280 1.00000 243 -2.2230 1.00000 244 -2.1655 1.00000 245 -2.1175 1.00000 246 -2.0977 1.00000 247 -2.0943 1.00000 248 -2.0552 1.00000 249 -2.0416 1.00000 250 -2.0228 1.00000 251 -2.0169 1.00000 252 -1.9269 1.00000 253 -1.9186 1.00000 254 -1.9105 1.00000 255 -1.8990 1.00000 256 -1.8424 1.00000 257 -1.8354 1.00000 258 -1.7696 1.00000 259 -1.7201 1.00000 260 -1.7155 1.00000 261 -1.7083 1.00000 262 -1.6989 1.00000 263 -1.6877 1.00000 264 -1.6789 1.00000 265 -1.6635 1.00000 266 -1.6423 1.00000 267 -1.5748 1.00000 268 -1.5435 1.00000 269 -1.5286 1.00000 270 -1.5240 1.00000 271 -1.5214 1.00000 272 -1.5068 1.00000 273 -1.4930 1.00000 274 -1.4596 1.00000 275 -1.4497 1.00000 276 -1.4345 1.00000 277 -1.4267 1.00000 278 -1.4217 1.00000 279 -1.4172 1.00000 280 -1.4102 1.00000 281 -1.3918 1.00000 282 -1.3824 1.00000 283 -1.3667 1.00000 284 -1.3546 1.00000 285 -1.3298 1.00000 286 -1.3137 1.00000 287 -1.3027 1.00000 288 -1.2627 1.00000 289 -1.2477 1.00000 290 -1.2338 1.00000 291 -1.2292 1.00000 292 -1.1756 1.00000 293 -1.1690 1.00000 294 -1.1635 1.00000 295 -1.1613 1.00000 296 -1.1357 1.00000 297 -1.1033 1.00000 298 -1.0054 1.00000 299 -0.9907 1.00000 300 -0.9681 1.00000 301 -0.9556 1.00000 302 -0.9434 1.00000 303 -0.9368 1.00000 304 -0.9183 1.00000 305 -0.8917 1.00000 306 -0.8708 1.00000 307 -0.8324 1.00000 308 -0.8285 1.00000 309 -0.8067 1.00000 310 -0.7645 1.00000 311 -0.7546 1.00000 312 -0.7526 1.00000 313 -0.7299 1.00000 314 -0.7027 1.00000 315 -0.6838 1.00000 316 -0.6812 1.00000 317 -0.6383 1.00000 318 -0.6325 1.00000 319 -0.6245 1.00000 320 -0.6188 1.00000 321 -0.5723 1.00000 322 -0.5680 1.00000 323 -0.5353 1.00000 324 -0.5244 1.00000 325 -0.5060 1.00000 326 -0.5010 1.00000 327 -0.4976 1.00000 328 -0.4930 1.00000 329 -0.4842 1.00001 330 -0.4564 1.00027 331 -0.4520 1.00041 332 -0.4459 1.00075 333 -0.4435 1.00093 334 -0.4248 1.00439 335 -0.4216 1.00551 336 -0.3727 1.03393 337 -0.3366 0.81587 338 -0.3132 0.45056 339 -0.3042 0.30394 340 -0.2917 0.13598 341 -0.2521 -0.03501 342 -0.2474 -0.03266 343 -0.2415 -0.02800 344 -0.2401 -0.02676 345 -0.2306 -0.01810 346 -0.2269 -0.01504 347 -0.2101 -0.00532 348 -0.2092 -0.00498 349 -0.0840 -0.00000 350 -0.0592 -0.00000 351 -0.0499 -0.00000 352 -0.0110 -0.00000 353 -0.0019 -0.00000 354 0.0133 -0.00000 355 0.0196 -0.00000 356 0.0274 -0.00000 357 0.2244 -0.00000 358 0.3324 -0.00000 359 0.3498 -0.00000 360 0.3527 -0.00000 361 0.4623 -0.00000 362 0.5097 -0.00000 363 0.5214 -0.00000 364 0.5303 -0.00000 365 0.6330 -0.00000 366 1.1715 0.00000 367 1.2797 0.00000 368 1.2877 0.00000 369 1.3610 0.00000 370 1.4739 0.00000 371 1.5677 0.00000 372 1.6169 0.00000 373 1.6552 0.00000 374 1.6574 0.00000 375 1.7542 0.00000 376 1.8634 0.00000 377 1.9754 0.00000 378 1.9882 0.00000 379 2.1542 0.00000 380 2.1659 0.00000 381 2.4324 0.00000 382 2.6464 0.00000 383 2.6668 0.00000 384 2.6847 0.00000 385 2.7207 0.00000 386 2.8703 0.00000 387 2.9916 0.00000 388 3.1997 0.00000 389 3.2013 0.00000 390 3.2411 0.00000 391 3.2643 0.00000 392 3.6700 0.00000 393 3.7107 0.00000 394 3.7967 0.00000 395 3.8617 0.00000 396 3.9352 0.00000 397 3.9797 0.00000 398 4.0075 0.00000 399 4.1224 0.00000 400 4.1434 0.00000 401 4.5990 0.00000 402 4.9151 0.00000 403 4.9341 0.00000 404 4.9626 0.00000 405 5.1045 0.00000 406 5.1518 0.00000 407 5.2241 0.00000 408 5.2622 0.00000 409 5.3265 0.00000 410 5.3544 0.00000 411 5.3761 0.00000 412 5.4423 0.00000 413 5.6059 0.00000 414 5.6429 0.00000 415 5.6831 0.00000 416 5.7856 0.00000 417 5.8251 0.00000 418 5.8402 0.00000 419 5.8601 0.00000 420 5.8696 0.00000 421 5.8746 0.00000 422 5.8855 0.00000 423 5.9338 0.00000 424 5.9783 0.00000 425 6.0086 0.00000 426 6.1160 0.00000 427 6.2481 0.00000 428 6.2835 0.00000 429 6.4071 0.00000 430 6.4548 0.00000 431 6.5153 0.00000 432 6.5961 0.00000 433 6.6190 0.00000 434 6.6338 0.00000 435 6.6602 0.00000 436 6.6786 0.00000 437 6.6857 0.00000 438 6.7211 0.00000 439 6.7790 0.00000 440 6.8071 0.00000 441 6.8230 0.00000 442 6.8928 0.00000 443 6.9430 0.00000 444 7.0613 0.00000 445 7.1635 0.00000 446 7.1876 0.00000 447 7.3467 0.00000 448 7.4071 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2512 1.00000 2 -22.5912 1.00000 3 -21.6627 1.00000 4 -20.5426 1.00000 5 -10.3665 1.00000 6 -10.1477 1.00000 7 -9.6990 1.00000 8 -9.6719 1.00000 9 -9.0188 1.00000 10 -8.4112 1.00000 11 -8.4070 1.00000 12 -8.3515 1.00000 13 -7.8105 1.00000 14 -7.6998 1.00000 15 -7.5193 1.00000 16 -7.5164 1.00000 17 -7.3905 1.00000 18 -7.2262 1.00000 19 -7.2123 1.00000 20 -7.1840 1.00000 21 -7.1799 1.00000 22 -7.1785 1.00000 23 -7.0215 1.00000 24 -7.0000 1.00000 25 -6.9527 1.00000 26 -6.9278 1.00000 27 -6.8422 1.00000 28 -6.8375 1.00000 29 -6.8003 1.00000 30 -6.7765 1.00000 31 -6.7692 1.00000 32 -6.6798 1.00000 33 -6.6694 1.00000 34 -6.6350 1.00000 35 -6.5606 1.00000 36 -6.5553 1.00000 37 -6.5454 1.00000 38 -6.4529 1.00000 39 -6.4400 1.00000 40 -6.4362 1.00000 41 -6.4181 1.00000 42 -6.4112 1.00000 43 -6.3190 1.00000 44 -6.3092 1.00000 45 -6.2930 1.00000 46 -6.2610 1.00000 47 -6.2084 1.00000 48 -6.1963 1.00000 49 -6.1848 1.00000 50 -6.1315 1.00000 51 -6.1290 1.00000 52 -6.1051 1.00000 53 -6.1031 1.00000 54 -6.0896 1.00000 55 -6.0890 1.00000 56 -6.0746 1.00000 57 -6.0573 1.00000 58 -6.0474 1.00000 59 -6.0375 1.00000 60 -6.0318 1.00000 61 -6.0277 1.00000 62 -6.0248 1.00000 63 -6.0209 1.00000 64 -6.0123 1.00000 65 -5.9539 1.00000 66 -5.9466 1.00000 67 -5.8929 1.00000 68 -5.8681 1.00000 69 -5.8441 1.00000 70 -5.8072 1.00000 71 -5.7717 1.00000 72 -5.7450 1.00000 73 -5.6994 1.00000 74 -5.6921 1.00000 75 -5.6890 1.00000 76 -5.6475 1.00000 77 -5.6113 1.00000 78 -5.6033 1.00000 79 -5.4957 1.00000 80 -5.4918 1.00000 81 -5.3850 1.00000 82 -5.3813 1.00000 83 -5.3269 1.00000 84 -5.3227 1.00000 85 -5.2901 1.00000 86 -5.2739 1.00000 87 -5.2686 1.00000 88 -5.1706 1.00000 89 -5.1649 1.00000 90 -5.1525 1.00000 91 -5.1461 1.00000 92 -5.1019 1.00000 93 -5.0916 1.00000 94 -5.0787 1.00000 95 -5.0767 1.00000 96 -5.0621 1.00000 97 -4.9826 1.00000 98 -4.9756 1.00000 99 -4.9389 1.00000 100 -4.9160 1.00000 101 -4.9066 1.00000 102 -4.8743 1.00000 103 -4.8538 1.00000 104 -4.8316 1.00000 105 -4.8288 1.00000 106 -4.8158 1.00000 107 -4.8029 1.00000 108 -4.7468 1.00000 109 -4.7044 1.00000 110 -4.7011 1.00000 111 -4.6777 1.00000 112 -4.6671 1.00000 113 -4.6482 1.00000 114 -4.6289 1.00000 115 -4.5904 1.00000 116 -4.5789 1.00000 117 -4.5462 1.00000 118 -4.4530 1.00000 119 -4.4469 1.00000 120 -4.4377 1.00000 121 -4.4111 1.00000 122 -4.3983 1.00000 123 -4.3540 1.00000 124 -4.3274 1.00000 125 -4.3082 1.00000 126 -4.2467 1.00000 127 -4.2429 1.00000 128 -4.2360 1.00000 129 -4.2222 1.00000 130 -4.2141 1.00000 131 -4.2020 1.00000 132 -4.1424 1.00000 133 -4.1354 1.00000 134 -4.1313 1.00000 135 -4.1303 1.00000 136 -4.1119 1.00000 137 -4.0812 1.00000 138 -4.0758 1.00000 139 -4.0651 1.00000 140 -4.0495 1.00000 141 -4.0317 1.00000 142 -4.0109 1.00000 143 -4.0025 1.00000 144 -3.9669 1.00000 145 -3.9490 1.00000 146 -3.9404 1.00000 147 -3.8537 1.00000 148 -3.8432 1.00000 149 -3.8313 1.00000 150 -3.8279 1.00000 151 -3.8182 1.00000 152 -3.8163 1.00000 153 -3.7931 1.00000 154 -3.7532 1.00000 155 -3.7462 1.00000 156 -3.7232 1.00000 157 -3.7055 1.00000 158 -3.7005 1.00000 159 -3.6828 1.00000 160 -3.6753 1.00000 161 -3.6428 1.00000 162 -3.6367 1.00000 163 -3.6325 1.00000 164 -3.6203 1.00000 165 -3.6139 1.00000 166 -3.6038 1.00000 167 -3.5843 1.00000 168 -3.5771 1.00000 169 -3.5723 1.00000 170 -3.5219 1.00000 171 -3.5157 1.00000 172 -3.4939 1.00000 173 -3.4872 1.00000 174 -3.4795 1.00000 175 -3.4743 1.00000 176 -3.4507 1.00000 177 -3.4492 1.00000 178 -3.4336 1.00000 179 -3.4301 1.00000 180 -3.4240 1.00000 181 -3.3684 1.00000 182 -3.3566 1.00000 183 -3.3355 1.00000 184 -3.3218 1.00000 185 -3.3174 1.00000 186 -3.3029 1.00000 187 -3.2961 1.00000 188 -3.2903 1.00000 189 -3.2798 1.00000 190 -3.2733 1.00000 191 -3.2650 1.00000 192 -3.2529 1.00000 193 -3.2446 1.00000 194 -3.2367 1.00000 195 -3.2315 1.00000 196 -3.2197 1.00000 197 -3.1982 1.00000 198 -3.1805 1.00000 199 -3.1660 1.00000 200 -3.0778 1.00000 201 -3.0623 1.00000 202 -3.0559 1.00000 203 -2.9897 1.00000 204 -2.9768 1.00000 205 -2.9727 1.00000 206 -2.9629 1.00000 207 -2.9565 1.00000 208 -2.9297 1.00000 209 -2.8676 1.00000 210 -2.8504 1.00000 211 -2.8434 1.00000 212 -2.8371 1.00000 213 -2.8292 1.00000 214 -2.7316 1.00000 215 -2.6951 1.00000 216 -2.6855 1.00000 217 -2.6818 1.00000 218 -2.6736 1.00000 219 -2.6638 1.00000 220 -2.6327 1.00000 221 -2.5252 1.00000 222 -2.5165 1.00000 223 -2.5127 1.00000 224 -2.5065 1.00000 225 -2.4989 1.00000 226 -2.4947 1.00000 227 -2.4917 1.00000 228 -2.4898 1.00000 229 -2.4874 1.00000 230 -2.4847 1.00000 231 -2.4628 1.00000 232 -2.4502 1.00000 233 -2.4205 1.00000 234 -2.4080 1.00000 235 -2.3990 1.00000 236 -2.3895 1.00000 237 -2.3067 1.00000 238 -2.3018 1.00000 239 -2.2977 1.00000 240 -2.2960 1.00000 241 -2.2470 1.00000 242 -2.2273 1.00000 243 -2.2132 1.00000 244 -2.1607 1.00000 245 -2.1187 1.00000 246 -2.1014 1.00000 247 -2.0966 1.00000 248 -2.0513 1.00000 249 -2.0422 1.00000 250 -2.0206 1.00000 251 -2.0170 1.00000 252 -1.9240 1.00000 253 -1.9191 1.00000 254 -1.9167 1.00000 255 -1.8990 1.00000 256 -1.8396 1.00000 257 -1.8356 1.00000 258 -1.7681 1.00000 259 -1.7267 1.00000 260 -1.7148 1.00000 261 -1.7049 1.00000 262 -1.7015 1.00000 263 -1.6866 1.00000 264 -1.6789 1.00000 265 -1.6594 1.00000 266 -1.6430 1.00000 267 -1.5771 1.00000 268 -1.5457 1.00000 269 -1.5294 1.00000 270 -1.5242 1.00000 271 -1.5176 1.00000 272 -1.5099 1.00000 273 -1.4884 1.00000 274 -1.4584 1.00000 275 -1.4484 1.00000 276 -1.4376 1.00000 277 -1.4292 1.00000 278 -1.4238 1.00000 279 -1.4169 1.00000 280 -1.4086 1.00000 281 -1.3910 1.00000 282 -1.3851 1.00000 283 -1.3685 1.00000 284 -1.3536 1.00000 285 -1.3309 1.00000 286 -1.3111 1.00000 287 -1.3052 1.00000 288 -1.2640 1.00000 289 -1.2436 1.00000 290 -1.2342 1.00000 291 -1.2282 1.00000 292 -1.1730 1.00000 293 -1.1696 1.00000 294 -1.1634 1.00000 295 -1.1614 1.00000 296 -1.1360 1.00000 297 -1.1051 1.00000 298 -1.0044 1.00000 299 -0.9913 1.00000 300 -0.9648 1.00000 301 -0.9563 1.00000 302 -0.9418 1.00000 303 -0.9381 1.00000 304 -0.9196 1.00000 305 -0.8934 1.00000 306 -0.8687 1.00000 307 -0.8369 1.00000 308 -0.8298 1.00000 309 -0.8059 1.00000 310 -0.7656 1.00000 311 -0.7537 1.00000 312 -0.7523 1.00000 313 -0.7290 1.00000 314 -0.7032 1.00000 315 -0.6847 1.00000 316 -0.6791 1.00000 317 -0.6371 1.00000 318 -0.6328 1.00000 319 -0.6243 1.00000 320 -0.6211 1.00000 321 -0.5730 1.00000 322 -0.5672 1.00000 323 -0.5346 1.00000 324 -0.5281 1.00000 325 -0.5058 1.00000 326 -0.5016 1.00000 327 -0.4963 1.00000 328 -0.4941 1.00000 329 -0.4845 1.00001 330 -0.4545 1.00032 331 -0.4511 1.00045 332 -0.4473 1.00066 333 -0.4434 1.00094 334 -0.4237 1.00477 335 -0.4184 1.00689 336 -0.3716 1.03309 337 -0.3341 0.78280 338 -0.3110 0.41296 339 -0.3024 0.27742 340 -0.2896 0.11399 341 -0.2512 -0.03471 342 -0.2466 -0.03214 343 -0.2407 -0.02726 344 -0.2381 -0.02491 345 -0.2314 -0.01881 346 -0.2259 -0.01424 347 -0.2110 -0.00566 348 -0.2083 -0.00465 349 -0.0836 -0.00000 350 -0.0592 -0.00000 351 -0.0504 -0.00000 352 -0.0136 -0.00000 353 -0.0041 -0.00000 354 0.0117 -0.00000 355 0.0192 -0.00000 356 0.0268 -0.00000 357 0.2277 -0.00000 358 0.3332 -0.00000 359 0.3492 -0.00000 360 0.3531 -0.00000 361 0.4603 -0.00000 362 0.5105 -0.00000 363 0.5203 -0.00000 364 0.5332 -0.00000 365 0.6342 -0.00000 366 1.1686 0.00000 367 1.2798 0.00000 368 1.2879 0.00000 369 1.3664 0.00000 370 1.4693 0.00000 371 1.5654 0.00000 372 1.6130 0.00000 373 1.6553 0.00000 374 1.6571 0.00000 375 1.7513 0.00000 376 1.8705 0.00000 377 1.9760 0.00000 378 1.9844 0.00000 379 2.1561 0.00000 380 2.1620 0.00000 381 2.4305 0.00000 382 2.6473 0.00000 383 2.6694 0.00000 384 2.6750 0.00000 385 2.7284 0.00000 386 2.8770 0.00000 387 2.9715 0.00000 388 3.2003 0.00000 389 3.2017 0.00000 390 3.2393 0.00000 391 3.2672 0.00000 392 3.6643 0.00000 393 3.7091 0.00000 394 3.8251 0.00000 395 3.8595 0.00000 396 3.9207 0.00000 397 3.9785 0.00000 398 4.0232 0.00000 399 4.1250 0.00000 400 4.1392 0.00000 401 4.5611 0.00000 402 4.9288 0.00000 403 4.9338 0.00000 404 5.0014 0.00000 405 5.1158 0.00000 406 5.1379 0.00000 407 5.1497 0.00000 408 5.2887 0.00000 409 5.3424 0.00000 410 5.3468 0.00000 411 5.4154 0.00000 412 5.4514 0.00000 413 5.6101 0.00000 414 5.6359 0.00000 415 5.7020 0.00000 416 5.7537 0.00000 417 5.8193 0.00000 418 5.8582 0.00000 419 5.8653 0.00000 420 5.8721 0.00000 421 5.8793 0.00000 422 5.8979 0.00000 423 5.9335 0.00000 424 5.9927 0.00000 425 6.0217 0.00000 426 6.0963 0.00000 427 6.2309 0.00000 428 6.3201 0.00000 429 6.3773 0.00000 430 6.4250 0.00000 431 6.4997 0.00000 432 6.5253 0.00000 433 6.6161 0.00000 434 6.6468 0.00000 435 6.6633 0.00000 436 6.6768 0.00000 437 6.7053 0.00000 438 6.7309 0.00000 439 6.7749 0.00000 440 6.8015 0.00000 441 6.8452 0.00000 442 6.8948 0.00000 443 7.0389 0.00000 444 7.1150 0.00000 445 7.1805 0.00000 446 7.1913 0.00000 447 7.3599 0.00000 448 7.4117 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.2511 1.00000 2 -22.5912 1.00000 3 -21.6627 1.00000 4 -20.5426 1.00000 5 -10.3666 1.00000 6 -10.1478 1.00000 7 -9.6993 1.00000 8 -9.6718 1.00000 9 -9.0194 1.00000 10 -8.4091 1.00000 11 -8.4071 1.00000 12 -8.3520 1.00000 13 -7.8142 1.00000 14 -7.6949 1.00000 15 -7.5191 1.00000 16 -7.5153 1.00000 17 -7.3917 1.00000 18 -7.2266 1.00000 19 -7.2120 1.00000 20 -7.1837 1.00000 21 -7.1816 1.00000 22 -7.1795 1.00000 23 -7.0308 1.00000 24 -6.9971 1.00000 25 -6.9511 1.00000 26 -6.9275 1.00000 27 -6.8406 1.00000 28 -6.8392 1.00000 29 -6.8007 1.00000 30 -6.7749 1.00000 31 -6.7662 1.00000 32 -6.6805 1.00000 33 -6.6711 1.00000 34 -6.6340 1.00000 35 -6.5580 1.00000 36 -6.5564 1.00000 37 -6.5439 1.00000 38 -6.4485 1.00000 39 -6.4413 1.00000 40 -6.4384 1.00000 41 -6.4189 1.00000 42 -6.4157 1.00000 43 -6.3157 1.00000 44 -6.3121 1.00000 45 -6.2923 1.00000 46 -6.2602 1.00000 47 -6.2145 1.00000 48 -6.1950 1.00000 49 -6.1834 1.00000 50 -6.1278 1.00000 51 -6.1223 1.00000 52 -6.1045 1.00000 53 -6.1008 1.00000 54 -6.0897 1.00000 55 -6.0887 1.00000 56 -6.0729 1.00000 57 -6.0578 1.00000 58 -6.0483 1.00000 59 -6.0369 1.00000 60 -6.0319 1.00000 61 -6.0268 1.00000 62 -6.0233 1.00000 63 -6.0213 1.00000 64 -6.0177 1.00000 65 -5.9511 1.00000 66 -5.9487 1.00000 67 -5.8896 1.00000 68 -5.8670 1.00000 69 -5.8453 1.00000 70 -5.8104 1.00000 71 -5.7724 1.00000 72 -5.7424 1.00000 73 -5.6976 1.00000 74 -5.6926 1.00000 75 -5.6890 1.00000 76 -5.6463 1.00000 77 -5.6130 1.00000 78 -5.6050 1.00000 79 -5.4921 1.00000 80 -5.4901 1.00000 81 -5.3849 1.00000 82 -5.3797 1.00000 83 -5.3395 1.00000 84 -5.3265 1.00000 85 -5.2921 1.00000 86 -5.2746 1.00000 87 -5.2604 1.00000 88 -5.1774 1.00000 89 -5.1644 1.00000 90 -5.1550 1.00000 91 -5.1507 1.00000 92 -5.1063 1.00000 93 -5.0943 1.00000 94 -5.0837 1.00000 95 -5.0752 1.00000 96 -5.0397 1.00000 97 -4.9974 1.00000 98 -4.9800 1.00000 99 -4.9426 1.00000 100 -4.9178 1.00000 101 -4.8733 1.00000 102 -4.8643 1.00000 103 -4.8557 1.00000 104 -4.8307 1.00000 105 -4.8256 1.00000 106 -4.8113 1.00000 107 -4.8036 1.00000 108 -4.7693 1.00000 109 -4.7074 1.00000 110 -4.6986 1.00000 111 -4.6791 1.00000 112 -4.6764 1.00000 113 -4.6482 1.00000 114 -4.6275 1.00000 115 -4.5905 1.00000 116 -4.5737 1.00000 117 -4.5377 1.00000 118 -4.4590 1.00000 119 -4.4500 1.00000 120 -4.4459 1.00000 121 -4.4082 1.00000 122 -4.3966 1.00000 123 -4.3560 1.00000 124 -4.3230 1.00000 125 -4.2973 1.00000 126 -4.2473 1.00000 127 -4.2404 1.00000 128 -4.2335 1.00000 129 -4.2248 1.00000 130 -4.2151 1.00000 131 -4.1983 1.00000 132 -4.1367 1.00000 133 -4.1351 1.00000 134 -4.1266 1.00000 135 -4.1236 1.00000 136 -4.1181 1.00000 137 -4.0778 1.00000 138 -4.0721 1.00000 139 -4.0650 1.00000 140 -4.0525 1.00000 141 -4.0375 1.00000 142 -4.0155 1.00000 143 -4.0093 1.00000 144 -3.9759 1.00000 145 -3.9570 1.00000 146 -3.9373 1.00000 147 -3.8534 1.00000 148 -3.8392 1.00000 149 -3.8325 1.00000 150 -3.8258 1.00000 151 -3.8173 1.00000 152 -3.8147 1.00000 153 -3.7934 1.00000 154 -3.7453 1.00000 155 -3.7440 1.00000 156 -3.7237 1.00000 157 -3.7098 1.00000 158 -3.7054 1.00000 159 -3.6820 1.00000 160 -3.6730 1.00000 161 -3.6476 1.00000 162 -3.6391 1.00000 163 -3.6345 1.00000 164 -3.6237 1.00000 165 -3.6162 1.00000 166 -3.6075 1.00000 167 -3.5926 1.00000 168 -3.5820 1.00000 169 -3.5720 1.00000 170 -3.5260 1.00000 171 -3.5198 1.00000 172 -3.4977 1.00000 173 -3.4887 1.00000 174 -3.4790 1.00000 175 -3.4724 1.00000 176 -3.4562 1.00000 177 -3.4512 1.00000 178 -3.4361 1.00000 179 -3.4320 1.00000 180 -3.4239 1.00000 181 -3.3683 1.00000 182 -3.3597 1.00000 183 -3.3369 1.00000 184 -3.3172 1.00000 185 -3.3134 1.00000 186 -3.3023 1.00000 187 -3.2955 1.00000 188 -3.2834 1.00000 189 -3.2777 1.00000 190 -3.2742 1.00000 191 -3.2544 1.00000 192 -3.2490 1.00000 193 -3.2405 1.00000 194 -3.2366 1.00000 195 -3.2253 1.00000 196 -3.2169 1.00000 197 -3.1982 1.00000 198 -3.1859 1.00000 199 -3.1656 1.00000 200 -3.0687 1.00000 201 -3.0659 1.00000 202 -3.0512 1.00000 203 -2.9884 1.00000 204 -2.9801 1.00000 205 -2.9739 1.00000 206 -2.9600 1.00000 207 -2.9527 1.00000 208 -2.9391 1.00000 209 -2.8697 1.00000 210 -2.8516 1.00000 211 -2.8491 1.00000 212 -2.8416 1.00000 213 -2.8263 1.00000 214 -2.7306 1.00000 215 -2.6928 1.00000 216 -2.6886 1.00000 217 -2.6816 1.00000 218 -2.6752 1.00000 219 -2.6693 1.00000 220 -2.6214 1.00000 221 -2.5317 1.00000 222 -2.5176 1.00000 223 -2.5069 1.00000 224 -2.5057 1.00000 225 -2.4983 1.00000 226 -2.4944 1.00000 227 -2.4915 1.00000 228 -2.4893 1.00000 229 -2.4856 1.00000 230 -2.4834 1.00000 231 -2.4594 1.00000 232 -2.4509 1.00000 233 -2.4163 1.00000 234 -2.4068 1.00000 235 -2.3975 1.00000 236 -2.3877 1.00000 237 -2.3109 1.00000 238 -2.3044 1.00000 239 -2.2977 1.00000 240 -2.2940 1.00000 241 -2.2476 1.00000 242 -2.2226 1.00000 243 -2.2148 1.00000 244 -2.1620 1.00000 245 -2.1204 1.00000 246 -2.1016 1.00000 247 -2.0936 1.00000 248 -2.0430 1.00000 249 -2.0403 1.00000 250 -2.0278 1.00000 251 -2.0157 1.00000 252 -1.9246 1.00000 253 -1.9219 1.00000 254 -1.9124 1.00000 255 -1.8995 1.00000 256 -1.8390 1.00000 257 -1.8333 1.00000 258 -1.7621 1.00000 259 -1.7286 1.00000 260 -1.7195 1.00000 261 -1.7126 1.00000 262 -1.6972 1.00000 263 -1.6908 1.00000 264 -1.6774 1.00000 265 -1.6668 1.00000 266 -1.6431 1.00000 267 -1.5715 1.00000 268 -1.5389 1.00000 269 -1.5343 1.00000 270 -1.5209 1.00000 271 -1.5174 1.00000 272 -1.5143 1.00000 273 -1.4975 1.00000 274 -1.4548 1.00000 275 -1.4508 1.00000 276 -1.4349 1.00000 277 -1.4254 1.00000 278 -1.4193 1.00000 279 -1.4170 1.00000 280 -1.4081 1.00000 281 -1.3910 1.00000 282 -1.3858 1.00000 283 -1.3677 1.00000 284 -1.3516 1.00000 285 -1.3285 1.00000 286 -1.3136 1.00000 287 -1.3050 1.00000 288 -1.2667 1.00000 289 -1.2482 1.00000 290 -1.2329 1.00000 291 -1.2305 1.00000 292 -1.1714 1.00000 293 -1.1686 1.00000 294 -1.1632 1.00000 295 -1.1593 1.00000 296 -1.1360 1.00000 297 -1.1045 1.00000 298 -1.0037 1.00000 299 -0.9921 1.00000 300 -0.9731 1.00000 301 -0.9549 1.00000 302 -0.9414 1.00000 303 -0.9384 1.00000 304 -0.9111 1.00000 305 -0.8926 1.00000 306 -0.8715 1.00000 307 -0.8375 1.00000 308 -0.8272 1.00000 309 -0.8058 1.00000 310 -0.7653 1.00000 311 -0.7530 1.00000 312 -0.7521 1.00000 313 -0.7301 1.00000 314 -0.7040 1.00000 315 -0.6848 1.00000 316 -0.6820 1.00000 317 -0.6349 1.00000 318 -0.6314 1.00000 319 -0.6274 1.00000 320 -0.6227 1.00000 321 -0.5732 1.00000 322 -0.5679 1.00000 323 -0.5358 1.00000 324 -0.5266 1.00000 325 -0.5106 1.00000 326 -0.5029 1.00000 327 -0.4985 1.00000 328 -0.4932 1.00000 329 -0.4825 1.00001 330 -0.4541 1.00034 331 -0.4494 1.00053 332 -0.4454 1.00078 333 -0.4435 1.00094 334 -0.4227 1.00511 335 -0.4183 1.00691 336 -0.3737 1.03453 337 -0.3301 0.72671 338 -0.3086 0.37468 339 -0.2974 0.20588 340 -0.2919 0.13844 341 -0.2495 -0.03391 342 -0.2423 -0.02867 343 -0.2390 -0.02569 344 -0.2362 -0.02315 345 -0.2289 -0.01662 346 -0.2222 -0.01160 347 -0.2109 -0.00561 348 -0.2076 -0.00443 349 -0.0802 -0.00000 350 -0.0593 -0.00000 351 -0.0436 -0.00000 352 -0.0209 -0.00000 353 -0.0072 -0.00000 354 0.0071 -0.00000 355 0.0188 -0.00000 356 0.0216 -0.00000 357 0.2262 -0.00000 358 0.3383 -0.00000 359 0.3500 -0.00000 360 0.3528 -0.00000 361 0.4558 -0.00000 362 0.5053 -0.00000 363 0.5209 -0.00000 364 0.5316 -0.00000 365 0.6332 -0.00000 366 1.1705 0.00000 367 1.2844 0.00000 368 1.2876 0.00000 369 1.3570 0.00000 370 1.4662 0.00000 371 1.5622 0.00000 372 1.6214 0.00000 373 1.6543 0.00000 374 1.6568 0.00000 375 1.7495 0.00000 376 1.8766 0.00000 377 1.9746 0.00000 378 1.9803 0.00000 379 2.1542 0.00000 380 2.1610 0.00000 381 2.4292 0.00000 382 2.6499 0.00000 383 2.6630 0.00000 384 2.6921 0.00000 385 2.7144 0.00000 386 2.8549 0.00000 387 2.9967 0.00000 388 3.2007 0.00000 389 3.2034 0.00000 390 3.2354 0.00000 391 3.2664 0.00000 392 3.6642 0.00000 393 3.7241 0.00000 394 3.7961 0.00000 395 3.8462 0.00000 396 3.9429 0.00000 397 3.9772 0.00000 398 4.0062 0.00000 399 4.1193 0.00000 400 4.1532 0.00000 401 4.5843 0.00000 402 4.9199 0.00000 403 4.9363 0.00000 404 4.9900 0.00000 405 5.1106 0.00000 406 5.1534 0.00000 407 5.1937 0.00000 408 5.2822 0.00000 409 5.3336 0.00000 410 5.3653 0.00000 411 5.3828 0.00000 412 5.4516 0.00000 413 5.6092 0.00000 414 5.6484 0.00000 415 5.6939 0.00000 416 5.7293 0.00000 417 5.8048 0.00000 418 5.8509 0.00000 419 5.8638 0.00000 420 5.8731 0.00000 421 5.8790 0.00000 422 5.8918 0.00000 423 5.9152 0.00000 424 5.9860 0.00000 425 6.0050 0.00000 426 6.0922 0.00000 427 6.2113 0.00000 428 6.3294 0.00000 429 6.3917 0.00000 430 6.4255 0.00000 431 6.5270 0.00000 432 6.5653 0.00000 433 6.6110 0.00000 434 6.6287 0.00000 435 6.6634 0.00000 436 6.6764 0.00000 437 6.6846 0.00000 438 6.7432 0.00000 439 6.7857 0.00000 440 6.8079 0.00000 441 6.8345 0.00000 442 6.9295 0.00000 443 6.9849 0.00000 444 7.1281 0.00000 445 7.1907 0.00000 446 7.2415 0.00000 447 7.3170 0.00000 448 7.4127 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.2512 1.00000 2 -22.5913 1.00000 3 -21.6627 1.00000 4 -20.5427 1.00000 5 -10.3665 1.00000 6 -10.1478 1.00000 7 -9.6733 1.00000 8 -9.2386 1.00000 9 -9.2359 1.00000 10 -9.2262 1.00000 11 -7.9498 1.00000 12 -7.9029 1.00000 13 -7.8979 1.00000 14 -7.7599 1.00000 15 -7.5431 1.00000 16 -7.5342 1.00000 17 -7.5279 1.00000 18 -7.1131 1.00000 19 -7.0661 1.00000 20 -7.0623 1.00000 21 -7.0582 1.00000 22 -7.0525 1.00000 23 -7.0450 1.00000 24 -6.9597 1.00000 25 -6.7804 1.00000 26 -6.7783 1.00000 27 -6.7708 1.00000 28 -6.7620 1.00000 29 -6.7549 1.00000 30 -6.7376 1.00000 31 -6.7023 1.00000 32 -6.6971 1.00000 33 -6.6954 1.00000 34 -6.6926 1.00000 35 -6.6906 1.00000 36 -6.6840 1.00000 37 -6.5645 1.00000 38 -6.5600 1.00000 39 -6.5546 1.00000 40 -6.5493 1.00000 41 -6.5425 1.00000 42 -6.5387 1.00000 43 -6.4999 1.00000 44 -6.4966 1.00000 45 -6.4879 1.00000 46 -6.2650 1.00000 47 -6.2566 1.00000 48 -6.2512 1.00000 49 -6.2489 1.00000 50 -6.2423 1.00000 51 -6.2356 1.00000 52 -6.2016 1.00000 53 -6.1245 1.00000 54 -6.1218 1.00000 55 -6.1162 1.00000 56 -6.0918 1.00000 57 -6.0646 1.00000 58 -6.0634 1.00000 59 -6.0610 1.00000 60 -6.0597 1.00000 61 -6.0582 1.00000 62 -6.0276 1.00000 63 -5.8578 1.00000 64 -5.7823 1.00000 65 -5.7687 1.00000 66 -5.7601 1.00000 67 -5.7552 1.00000 68 -5.7526 1.00000 69 -5.7516 1.00000 70 -5.7467 1.00000 71 -5.7441 1.00000 72 -5.7210 1.00000 73 -5.7068 1.00000 74 -5.7028 1.00000 75 -5.6707 1.00000 76 -5.6292 1.00000 77 -5.6269 1.00000 78 -5.6224 1.00000 79 -5.5970 1.00000 80 -5.5942 1.00000 81 -5.5876 1.00000 82 -5.4962 1.00000 83 -5.4932 1.00000 84 -5.4740 1.00000 85 -5.2842 1.00000 86 -5.2720 1.00000 87 -5.2654 1.00000 88 -5.1933 1.00000 89 -5.1491 1.00000 90 -5.1470 1.00000 91 -5.1435 1.00000 92 -5.1413 1.00000 93 -5.1398 1.00000 94 -5.1359 1.00000 95 -5.1284 1.00000 96 -5.1201 1.00000 97 -5.1127 1.00000 98 -5.0792 1.00000 99 -4.9929 1.00000 100 -4.9854 1.00000 101 -4.9832 1.00000 102 -4.8988 1.00000 103 -4.8776 1.00000 104 -4.8005 1.00000 105 -4.7945 1.00000 106 -4.7912 1.00000 107 -4.7772 1.00000 108 -4.7685 1.00000 109 -4.7621 1.00000 110 -4.7217 1.00000 111 -4.6303 1.00000 112 -4.6279 1.00000 113 -4.6101 1.00000 114 -4.5121 1.00000 115 -4.5068 1.00000 116 -4.4880 1.00000 117 -4.4121 1.00000 118 -4.4102 1.00000 119 -4.4084 1.00000 120 -4.4049 1.00000 121 -4.4026 1.00000 122 -4.3985 1.00000 123 -4.3965 1.00000 124 -4.3932 1.00000 125 -4.3897 1.00000 126 -4.3854 1.00000 127 -4.3844 1.00000 128 -4.3746 1.00000 129 -4.3112 1.00000 130 -4.1267 1.00000 131 -4.1018 1.00000 132 -4.0967 1.00000 133 -4.0809 1.00000 134 -4.0793 1.00000 135 -4.0726 1.00000 136 -4.0659 1.00000 137 -4.0620 1.00000 138 -4.0447 1.00000 139 -4.0309 1.00000 140 -4.0069 1.00000 141 -3.9321 1.00000 142 -3.9281 1.00000 143 -3.9190 1.00000 144 -3.9161 1.00000 145 -3.9093 1.00000 146 -3.9072 1.00000 147 -3.8389 1.00000 148 -3.8340 1.00000 149 -3.8321 1.00000 150 -3.8290 1.00000 151 -3.8280 1.00000 152 -3.8268 1.00000 153 -3.8168 1.00000 154 -3.8036 1.00000 155 -3.7975 1.00000 156 -3.7649 1.00000 157 -3.7550 1.00000 158 -3.7497 1.00000 159 -3.7483 1.00000 160 -3.7330 1.00000 161 -3.7268 1.00000 162 -3.6876 1.00000 163 -3.6762 1.00000 164 -3.6647 1.00000 165 -3.6064 1.00000 166 -3.6037 1.00000 167 -3.5659 1.00000 168 -3.5456 1.00000 169 -3.5417 1.00000 170 -3.5377 1.00000 171 -3.5365 1.00000 172 -3.5307 1.00000 173 -3.5272 1.00000 174 -3.5244 1.00000 175 -3.5203 1.00000 176 -3.5134 1.00000 177 -3.5008 1.00000 178 -3.4977 1.00000 179 -3.4831 1.00000 180 -3.4434 1.00000 181 -3.4407 1.00000 182 -3.4380 1.00000 183 -3.3926 1.00000 184 -3.3869 1.00000 185 -3.3749 1.00000 186 -3.3626 1.00000 187 -3.3599 1.00000 188 -3.3457 1.00000 189 -3.3053 1.00000 190 -3.2985 1.00000 191 -3.2378 1.00000 192 -3.2345 1.00000 193 -3.2095 1.00000 194 -3.2035 1.00000 195 -3.1959 1.00000 196 -3.1854 1.00000 197 -3.1059 1.00000 198 -3.1015 1.00000 199 -3.0992 1.00000 200 -3.0930 1.00000 201 -3.0864 1.00000 202 -3.0672 1.00000 203 -3.0323 1.00000 204 -3.0207 1.00000 205 -2.9954 1.00000 206 -2.9490 1.00000 207 -2.9301 1.00000 208 -2.9260 1.00000 209 -2.8325 1.00000 210 -2.8033 1.00000 211 -2.7984 1.00000 212 -2.7309 1.00000 213 -2.5517 1.00000 214 -2.5421 1.00000 215 -2.5283 1.00000 216 -2.4848 1.00000 217 -2.4778 1.00000 218 -2.4757 1.00000 219 -2.4690 1.00000 220 -2.4649 1.00000 221 -2.4599 1.00000 222 -2.4310 1.00000 223 -2.4245 1.00000 224 -2.4147 1.00000 225 -2.3754 1.00000 226 -2.3656 1.00000 227 -2.3559 1.00000 228 -2.3381 1.00000 229 -2.3294 1.00000 230 -2.3215 1.00000 231 -2.3124 1.00000 232 -2.3085 1.00000 233 -2.3009 1.00000 234 -2.2894 1.00000 235 -2.2804 1.00000 236 -2.2679 1.00000 237 -2.2631 1.00000 238 -2.1953 1.00000 239 -2.1887 1.00000 240 -2.1806 1.00000 241 -2.1721 1.00000 242 -2.1710 1.00000 243 -2.1678 1.00000 244 -2.1573 1.00000 245 -2.1429 1.00000 246 -2.1024 1.00000 247 -2.0458 1.00000 248 -2.0431 1.00000 249 -2.0343 1.00000 250 -2.0293 1.00000 251 -2.0264 1.00000 252 -2.0155 1.00000 253 -2.0030 1.00000 254 -1.9811 1.00000 255 -1.9757 1.00000 256 -1.9590 1.00000 257 -1.9556 1.00000 258 -1.9342 1.00000 259 -1.9294 1.00000 260 -1.9242 1.00000 261 -1.7248 1.00000 262 -1.6958 1.00000 263 -1.6780 1.00000 264 -1.5853 1.00000 265 -1.5810 1.00000 266 -1.5761 1.00000 267 -1.5491 1.00000 268 -1.5330 1.00000 269 -1.5253 1.00000 270 -1.5207 1.00000 271 -1.5174 1.00000 272 -1.4928 1.00000 273 -1.4820 1.00000 274 -1.4267 1.00000 275 -1.4175 1.00000 276 -1.4026 1.00000 277 -1.3201 1.00000 278 -1.3100 1.00000 279 -1.3033 1.00000 280 -1.2991 1.00000 281 -1.2942 1.00000 282 -1.2892 1.00000 283 -1.2860 1.00000 284 -1.2793 1.00000 285 -1.2516 1.00000 286 -1.2020 1.00000 287 -1.1808 1.00000 288 -1.1685 1.00000 289 -1.1585 1.00000 290 -1.1537 1.00000 291 -1.1469 1.00000 292 -1.1372 1.00000 293 -1.1275 1.00000 294 -1.1251 1.00000 295 -1.1232 1.00000 296 -1.1185 1.00000 297 -1.1022 1.00000 298 -1.0936 1.00000 299 -1.0917 1.00000 300 -1.0850 1.00000 301 -1.0449 1.00000 302 -1.0324 1.00000 303 -1.0012 1.00000 304 -0.9263 1.00000 305 -0.8610 1.00000 306 -0.8521 1.00000 307 -0.8424 1.00000 308 -0.8303 1.00000 309 -0.8263 1.00000 310 -0.7789 1.00000 311 -0.7409 1.00000 312 -0.7335 1.00000 313 -0.7247 1.00000 314 -0.6637 1.00000 315 -0.6524 1.00000 316 -0.6499 1.00000 317 -0.6457 1.00000 318 -0.6413 1.00000 319 -0.6230 1.00000 320 -0.6209 1.00000 321 -0.6123 1.00000 322 -0.5954 1.00000 323 -0.5598 1.00000 324 -0.5519 1.00000 325 -0.5476 1.00000 326 -0.5437 1.00000 327 -0.5368 1.00000 328 -0.5285 1.00000 329 -0.5211 1.00000 330 -0.5154 1.00000 331 -0.5042 1.00000 332 -0.5001 1.00000 333 -0.4976 1.00000 334 -0.4937 1.00000 335 -0.4903 1.00000 336 -0.4817 1.00001 337 -0.4780 1.00002 338 -0.4749 1.00003 339 -0.4724 1.00005 340 -0.4493 1.00054 341 -0.4414 1.00113 342 -0.4355 1.00189 343 -0.3263 0.66766 344 -0.2128 -0.00640 345 -0.2055 -0.00378 346 -0.2033 -0.00320 347 -0.1966 -0.00186 348 -0.1932 -0.00139 349 -0.1746 -0.00023 350 -0.1501 -0.00001 351 -0.1491 -0.00001 352 -0.1127 -0.00000 353 0.1169 -0.00000 354 0.1196 -0.00000 355 0.1342 -0.00000 356 0.1380 -0.00000 357 0.1389 -0.00000 358 0.1455 -0.00000 359 0.3410 -0.00000 360 0.3508 -0.00000 361 0.3598 -0.00000 362 0.3635 -0.00000 363 0.3675 -0.00000 364 0.3686 -0.00000 365 0.4778 -0.00000 366 0.4957 -0.00000 367 0.5653 -0.00000 368 0.8840 -0.00000 369 0.9023 -0.00000 370 1.0105 -0.00000 371 1.3937 0.00000 372 1.4050 0.00000 373 1.4142 0.00000 374 1.4255 0.00000 375 1.4290 0.00000 376 1.5799 0.00000 377 2.3035 0.00000 378 2.4505 0.00000 379 2.4833 0.00000 380 2.5213 0.00000 381 2.5800 0.00000 382 2.6320 0.00000 383 2.7508 0.00000 384 2.9709 0.00000 385 2.9748 0.00000 386 2.9770 0.00000 387 3.4401 0.00000 388 3.4448 0.00000 389 3.4528 0.00000 390 3.6657 0.00000 391 3.6773 0.00000 392 3.6961 0.00000 393 3.7172 0.00000 394 3.7246 0.00000 395 3.8590 0.00000 396 3.9057 0.00000 397 3.9150 0.00000 398 3.9267 0.00000 399 4.3164 0.00000 400 4.3251 0.00000 401 4.3359 0.00000 402 4.5684 0.00000 403 4.6009 0.00000 404 4.6225 0.00000 405 4.6408 0.00000 406 4.8491 0.00000 407 5.0513 0.00000 408 5.1906 0.00000 409 5.2815 0.00000 410 5.3238 0.00000 411 5.4102 0.00000 412 5.5774 0.00000 413 5.6863 0.00000 414 5.7031 0.00000 415 5.7179 0.00000 416 5.7444 0.00000 417 5.7930 0.00000 418 5.8387 0.00000 419 5.8886 0.00000 420 5.9154 0.00000 421 5.9629 0.00000 422 6.0870 0.00000 423 6.1462 0.00000 424 6.2187 0.00000 425 6.2930 0.00000 426 6.3257 0.00000 427 6.3555 0.00000 428 6.3984 0.00000 429 6.4404 0.00000 430 6.4577 0.00000 431 6.4781 0.00000 432 6.5067 0.00000 433 6.5141 0.00000 434 6.5286 0.00000 435 6.5592 0.00000 436 6.6356 0.00000 437 6.7102 0.00000 438 6.7423 0.00000 439 6.8540 0.00000 440 6.8762 0.00000 441 6.9185 0.00000 442 7.0437 0.00000 443 7.4164 0.00000 444 7.4838 0.00000 445 7.6309 0.00000 446 7.6767 0.00000 447 7.8647 0.00000 448 7.9647 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 -6.741 0.000 -0.001 -0.012 0.000 -6.837 0.000 -0.001 0.000 -6.628 -0.000 0.001 -0.012 0.000 -6.727 -0.000 -0.001 -0.000 -6.619 0.000 0.001 -0.001 -0.000 -6.718 -0.012 0.001 0.000 -6.630 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.741 0.000 -0.012 0.001 -6.837 0.000 -0.001 -0.012 0.000 -6.917 0.000 -0.001 0.000 -6.727 -0.000 0.001 -0.012 0.000 -6.809 -0.000 -0.001 -0.000 -6.718 0.000 0.001 -0.001 -0.000 -6.801 -0.012 0.001 0.000 -6.728 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.837 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.741 0.000 -0.001 -0.012 0.000 -6.837 0.000 -0.001 0.000 -6.628 -0.000 0.001 -0.012 0.000 -6.727 -0.000 -0.001 -0.000 -6.619 0.000 0.001 -0.001 -0.000 -6.718 -0.012 0.001 0.000 -6.630 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.741 0.000 -0.012 0.001 -6.837 0.000 -0.001 -0.012 0.000 -6.917 0.000 -0.001 0.000 -6.727 -0.000 0.001 -0.012 0.000 -6.809 -0.000 -0.001 -0.000 -6.718 0.000 0.001 -0.001 -0.000 -6.801 -0.012 0.001 0.000 -6.728 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.837 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.216 0.005 -0.005 -0.248 0.003 -2.175 -0.004 0.003 0.056 -0.002 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.055 -0.003 0.010 -0.246 -0.004 -2.277 0.002 -0.007 0.063 -0.001 0.000 -0.281 0.001 0.000 0.017 -0.005 -0.003 4.448 -0.003 0.004 0.003 0.002 -2.863 0.002 -0.003 0.829 -0.134 -0.000 -0.348 0.001 -0.000 -0.248 0.010 -0.003 4.036 0.007 0.065 -0.007 0.002 -2.265 -0.005 -0.000 -0.001 0.000 0.000 -0.281 0.000 0.003 -0.246 0.004 0.007 3.217 -0.002 0.055 -0.003 -0.005 -2.176 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.175 -0.004 0.003 0.065 -0.002 2.769 0.003 -0.002 0.074 0.002 -0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.277 0.002 -0.007 0.055 0.003 2.325 -0.001 0.005 0.075 0.000 -0.000 0.267 -0.001 -0.000 -0.018 0.003 0.002 -2.863 0.002 -0.003 -0.002 -0.001 3.058 -0.001 0.002 -0.715 0.092 0.000 0.401 -0.000 -0.000 0.056 -0.007 0.002 -2.265 -0.005 0.074 0.005 -0.001 2.316 0.003 0.001 0.000 -0.000 -0.000 0.267 -0.000 -0.002 0.063 -0.003 -0.005 -2.176 0.002 0.075 0.002 0.003 2.770 0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.001 0.829 -0.000 -0.001 -0.000 0.000 -0.715 0.001 0.000 2.343 -0.479 -0.000 0.198 0.000 -0.000 -0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.479 0.121 -0.000 -0.071 0.000 0.000 0.000 -0.281 -0.000 0.000 -0.052 -0.000 0.267 0.000 -0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015 0.000 0.001 -0.348 0.000 -0.001 -0.000 -0.001 0.401 -0.000 0.000 0.198 -0.071 0.000 0.159 -0.000 -0.000 -0.052 0.000 0.001 -0.281 0.000 0.052 -0.000 -0.000 0.267 -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 0.006 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.017 -0.000 -0.003 -0.000 0.000 -0.018 -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) -37.67309 E6 (eV) : -19.9048 E8 (eV) : -17.7683 % 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 385580.17727384803.06836************ -211.88176 353.39414 159.02706 Hartree395718.36575395117.34332************ -79.22848 230.02096 188.84386 E(xc) -2991.79892 -2992.55788 -3011.14939 -0.52261 0.45328 -0.18019 Local ************************799225.87501 262.23096 -574.99770 -359.10144 n-local 311.88493 310.99146 249.19006 -0.67445 0.86781 -1.01526 augment 3336.25289 3337.47975 3449.05480 1.35578 -0.90774 0.66374 Kinetic 9859.08652 9865.97776 10170.93157 28.25221 -8.02153 12.24897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64281 -39.57820 -26.56861 -0.00051 -0.01916 -0.03440 ------------------------------------------------------------------------------------- Total -62.45560 -61.78673 9.19374 -0.46886 0.79006 0.45235 in kB -32.35556 -32.00905 4.76288 -0.24289 0.40929 0.23434 external pressure = -19.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.385E+00 -.143E+00 0.287E+04 0.390E+00 0.146E+00 -.287E+04 -.117E-01 0.357E-02 -.116E+01 -.452E-03 -.108E-03 -.274E-02 -.109E+00 -.101E+00 0.287E+04 0.107E+00 0.111E+00 -.287E+04 0.952E-03 -.127E-01 -.115E+01 0.151E-03 -.341E-03 -.282E-02 -.482E+00 -.543E+00 0.287E+04 0.475E+00 0.543E+00 -.287E+04 0.108E-01 0.688E-02 -.116E+01 0.193E-04 -.477E-03 -.275E-02 -.178E+00 -.495E+00 0.287E+04 0.175E+00 0.501E+00 -.287E+04 0.437E-03 -.195E-02 -.122E+01 -.429E-04 -.346E-03 -.290E-02 -.298E+00 -.124E-01 0.287E+04 0.295E+00 -.795E-02 -.287E+04 -.799E-02 0.166E-01 -.118E+01 -.469E-03 0.831E-04 -.282E-02 -.719E+00 -.119E+00 0.287E+04 0.659E+00 0.945E-01 -.287E+04 0.363E-01 0.165E-01 -.121E+01 -.531E-03 0.195E-03 -.277E-02 -.786E+00 -.626E-01 0.287E+04 0.781E+00 0.611E-01 -.287E+04 0.216E-02 -.118E-03 -.121E+01 -.494E-03 0.228E-04 -.267E-02 0.114E+00 -.107E+00 0.287E+04 -.132E+00 0.124E+00 -.287E+04 0.788E-02 -.178E-01 -.118E+01 0.435E-04 -.536E-04 -.295E-02 0.112E+00 0.207E+00 0.287E+04 -.114E+00 -.159E+00 -.287E+04 -.678E-03 -.245E-01 -.121E+01 -.341E-04 0.261E-03 -.289E-02 0.398E+00 0.217E+00 0.287E+04 -.386E+00 -.189E+00 -.287E+04 -.169E-01 -.114E-01 -.119E+01 -.442E-04 0.837E-04 -.293E-02 0.167E+00 0.375E+00 0.287E+04 -.166E+00 -.368E+00 -.287E+04 -.837E-03 -.156E-02 -.123E+01 -.739E-04 0.259E-03 -.281E-02 0.461E+00 -.223E+00 0.287E+04 -.480E+00 0.238E+00 -.287E+04 0.198E-01 -.422E-03 -.119E+01 0.477E-03 -.233E-03 -.298E-02 0.593E-03 0.429E+00 0.287E+04 0.396E-01 -.448E+00 -.287E+04 -.217E-01 0.110E-01 -.120E+01 -.665E-04 0.453E-03 -.269E-02 0.271E+00 0.950E-01 0.287E+04 -.270E+00 -.112E+00 -.287E+04 0.907E-02 0.159E-01 -.118E+01 0.445E-03 -.677E-05 -.278E-02 0.590E+00 0.411E+00 0.287E+04 -.564E+00 -.407E+00 -.287E+04 -.177E-01 -.109E-01 -.119E+01 0.554E-03 0.151E-03 -.284E-02 0.806E+00 0.162E+00 0.287E+04 -.807E+00 -.157E+00 -.287E+04 -.288E-02 -.261E-02 -.112E+01 0.518E-03 0.569E-04 -.296E-02 0.608E+00 0.913E-01 0.105E+04 -.612E+00 -.109E+00 -.105E+04 -.299E-02 -.949E-02 -.227E+00 -.424E-03 0.345E-04 -.885E-02 -.191E+01 -.693E+00 0.105E+04 0.194E+01 0.698E+00 -.105E+04 -.716E-02 0.354E-02 -.211E+00 -.508E-03 -.167E-04 -.888E-02 -.182E+01 -.133E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.775E-02 -.171E-01 -.166E+00 0.256E-04 -.365E-03 -.903E-02 0.204E+01 0.623E+00 0.105E+04 -.203E+01 -.635E+00 -.105E+04 0.457E-01 -.347E-01 -.777E-01 -.172E-03 0.144E-04 -.872E-02 0.506E+00 0.192E+01 0.105E+04 -.537E+00 -.190E+01 -.105E+04 0.116E-01 -.249E-01 -.222E+00 0.258E-03 -.539E-04 -.894E-02 0.321E+01 0.148E+01 0.105E+04 -.321E+01 -.145E+01 -.105E+04 -.165E-01 0.246E-01 -.989E-01 0.403E-03 0.407E-04 -.885E-02 -.121E+00 -.403E+00 0.105E+04 0.136E+00 0.437E+00 -.105E+04 0.476E-02 -.334E-01 -.221E+00 0.814E-04 -.271E-03 -.895E-02 -.184E+01 -.466E+00 0.105E+04 0.191E+01 0.513E+00 -.105E+04 0.185E-01 -.471E-02 -.200E+00 -.469E-03 0.149E-03 -.879E-02 -.266E+01 -.111E+01 0.106E+04 0.265E+01 0.114E+01 -.106E+04 0.189E-01 -.112E-01 -.234E+00 0.141E-03 -.228E-03 -.923E-02 -.840E+00 -.306E+01 0.106E+04 0.845E+00 0.304E+01 -.105E+04 0.109E-01 0.133E-01 -.246E+00 0.310E-03 -.361E-03 -.922E-02 0.247E+01 -.332E+00 0.106E+04 -.250E+01 0.322E+00 -.106E+04 -.334E-01 -.250E-01 -.109E+00 0.540E-03 -.179E-03 -.908E-02 0.191E+01 0.939E-01 0.105E+04 -.192E+01 -.143E+00 -.105E+04 0.472E-02 -.300E-01 -.216E+00 0.886E-04 0.199E-04 -.903E-02 -.292E+01 0.213E+01 0.105E+04 0.291E+01 -.212E+01 -.105E+04 0.285E-01 -.435E-01 -.253E+00 -.338E-03 0.268E-03 -.904E-02 -.463E+00 0.135E+01 0.105E+04 0.458E+00 -.133E+01 -.105E+04 0.230E-01 -.781E-02 -.225E+00 -.120E-03 0.517E-03 -.904E-02 0.131E+01 0.228E+01 0.106E+04 -.137E+01 -.225E+01 -.106E+04 -.404E-02 -.744E-02 -.222E+00 0.404E-03 0.168E-03 -.910E-02 -.776E-01 -.133E+01 0.105E+04 0.901E-01 0.134E+01 -.105E+04 -.149E-01 0.634E-03 -.233E+00 -.219E-03 0.260E-03 -.901E-02 0.221E+01 0.118E+02 -.759E+03 -.243E+01 -.117E+02 0.759E+03 0.224E+00 -.118E+00 0.101E+00 0.366E-03 -.263E-04 -.882E-02 0.111E+02 -.113E+02 -.772E+03 -.111E+02 0.111E+02 0.772E+03 0.170E-02 0.180E+00 0.175E+00 -.593E-04 -.190E-03 -.864E-02 0.148E+02 0.757E+01 -.786E+03 -.146E+02 -.741E+01 0.786E+03 -.269E+00 -.163E+00 0.412E-01 -.160E-03 0.188E-03 -.862E-02 0.557E+01 -.457E+01 -.779E+03 -.554E+01 0.457E+01 0.779E+03 -.244E-01 -.233E-02 0.427E+00 -.313E-03 -.511E-04 -.859E-02 -.194E+01 0.135E+02 -.775E+03 0.198E+01 -.134E+02 0.775E+03 -.469E-01 -.291E-01 0.519E+00 0.644E-04 0.191E-03 -.886E-02 -.624E+00 -.717E-01 -.788E+03 0.639E+00 0.711E-01 0.788E+03 -.945E-02 0.769E-02 0.451E+00 0.302E-04 -.190E-03 -.875E-02 0.408E+01 0.106E+02 -.777E+03 -.407E+01 -.106E+02 0.777E+03 -.303E-02 -.219E-02 0.425E+00 0.315E-03 -.243E-04 -.874E-02 0.471E+01 -.447E+01 -.781E+03 -.467E+01 0.447E+01 0.781E+03 -.450E-01 0.957E-02 0.518E+00 -.338E-03 0.472E-04 -.865E-02 -.106E+02 -.696E+01 -.779E+03 0.106E+02 0.696E+01 0.778E+03 0.101E-01 -.431E-02 0.438E+00 0.125E-03 -.196E-03 -.890E-02 -.125E+02 0.826E+01 -.756E+03 0.125E+02 -.833E+01 0.756E+03 0.517E-02 0.630E-01 0.526E+00 0.813E-04 0.221E-04 -.902E-02 -.603E+01 -.117E+02 -.751E+03 0.600E+01 0.117E+02 0.750E+03 0.177E-01 -.926E-02 0.398E+00 0.248E-03 -.375E-03 -.895E-02 -.360E+01 0.361E+01 -.778E+03 0.363E+01 -.364E+01 0.777E+03 -.343E-01 0.303E-01 0.521E+00 -.291E-03 0.195E-03 -.879E-02 -.517E+01 -.805E+01 -.784E+03 0.517E+01 0.803E+01 0.783E+03 -.878E-02 0.231E-01 0.442E+00 0.288E-03 -.279E-03 -.889E-02 0.174E+01 0.121E+01 -.783E+03 -.178E+01 -.117E+01 0.782E+03 0.348E-01 -.346E-01 0.511E+00 -.206E-03 0.232E-03 -.877E-02 0.104E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.622E-01 -.127E-01 0.536E+00 0.202E-04 0.256E-05 -.883E-02 -.396E+01 0.397E+01 -.791E+03 0.395E+01 -.398E+01 0.791E+03 0.138E-01 0.102E-01 0.367E+00 -.174E-03 0.453E-03 -.888E-02 -.379E+02 0.204E+02 -.243E+04 0.384E+02 -.204E+02 0.243E+04 -.506E+00 0.655E-01 0.765E+00 0.231E-03 -.150E-03 -.290E-02 0.446E+01 0.773E+02 -.256E+04 -.426E+01 -.777E+02 0.256E+04 -.205E+00 0.360E+00 0.975E+00 0.237E-03 -.272E-04 -.273E-02 0.581E+02 0.192E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.113E+00 0.109E+00 0.197E+01 -.363E-04 0.275E-04 -.246E-02 -.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.132E-02 0.213E-01 0.696E+00 -.116E-04 0.174E-03 -.274E-02 0.104E+02 -.810E+02 -.253E+04 -.102E+02 0.814E+02 0.253E+04 -.190E+00 -.414E+00 0.808E+00 -.192E-04 -.140E-03 -.262E-02 0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.165E-01 0.141E-01 0.925E+00 -.200E-03 0.114E-03 -.256E-02 0.421E+02 -.471E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.144E+00 -.252E+00 0.731E+00 -.338E-03 -.527E-04 -.263E-02 0.150E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.738E-02 0.232E-01 0.941E+00 -.113E-03 -.937E-04 -.267E-02 0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.407E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 -.510E-04 0.142E-03 -.261E-02 0.354E+02 0.671E+01 -.260E+04 -.358E+02 -.669E+01 0.259E+04 0.395E+00 -.189E-01 0.106E+01 -.246E-03 0.186E-03 -.273E-02 -.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.273E-02 -.564E-02 0.973E+00 -.172E-03 0.303E-03 -.267E-02 -.519E+02 0.990E+01 -.258E+04 0.519E+02 -.989E+01 0.258E+04 -.612E-01 -.721E-02 0.826E+00 0.526E-04 0.369E-05 -.274E-02 -.551E+01 0.257E+01 -.263E+04 0.551E+01 -.264E+01 0.263E+04 -.249E-02 0.685E-01 0.982E+00 0.314E-03 -.158E-03 -.265E-02 -.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.615E-02 0.227E-01 0.570E+00 0.254E-03 -.265E-03 -.260E-02 -.779E+00 -.311E+02 -.262E+04 0.807E+00 0.311E+02 0.262E+04 -.258E-01 0.285E-01 0.950E+00 -.116E-05 0.375E-04 -.252E-02 -.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.879E-03 0.977E+00 0.105E-03 -.104E-03 -.275E-02 -.443E+02 0.916E+02 -.268E+03 0.481E+02 -.990E+02 0.266E+03 -.365E+01 0.716E+01 0.182E+01 0.159E-04 0.121E-04 0.238E-03 -.449E+02 -.646E+02 -.244E+03 0.486E+02 0.705E+02 0.239E+03 -.354E+01 -.555E+01 0.468E+01 0.169E-04 -.200E-05 0.244E-03 -.355E+02 0.820E+00 -.314E+03 0.420E+02 -.435E+00 0.316E+03 -.680E+01 -.389E+00 -.191E+01 0.614E-04 0.639E-05 0.249E-03 0.559E+02 -.769E+02 -.326E+03 -.597E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 -.160E-04 0.409E-04 0.235E-03 0.887E+01 0.320E+02 -.167E+04 -.375E+02 -.254E+02 0.169E+04 0.281E+02 -.665E+01 -.268E+02 0.144E-03 0.491E-04 0.156E-02 0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.559E+01 0.534E-04 -.173E-04 0.154E-02 -.329E+03 0.390E+02 -.145E+04 0.379E+03 -.436E+02 0.144E+04 -.492E+02 0.526E+01 0.587E+01 -.719E-04 0.642E-04 0.130E-02 0.141E+03 -.239E+03 -.144E+04 -.165E+03 0.280E+03 0.146E+04 0.236E+02 -.391E+02 -.225E+02 0.712E-04 -.421E-04 0.133E-02 0.939E+02 0.152E+03 -.145E+04 -.996E+02 -.163E+03 0.146E+04 0.566E+01 0.765E+01 -.233E+01 0.464E-04 0.104E-03 0.134E-02 ----------------------------------------------------------------------------------------------- -.144E+02 0.133E+01 0.380E+02 -.711E-12 0.341E-12 0.396E-10 0.144E+02 -.133E+01 -.376E+02 0.323E-03 0.210E-03 -.364E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08682 6.40112 29.05009 -0.007276 0.006930 -0.206389 9.70102 8.80138 29.05007 -0.001646 -0.003357 -0.208608 8.31523 6.40112 29.05011 0.004634 0.006860 -0.204197 6.92929 8.80147 29.04972 -0.002089 0.003870 -0.237896 12.47264 4.00061 29.05019 -0.011661 -0.003621 -0.200893 11.08664 1.60019 29.04972 -0.023982 -0.007460 -0.239643 9.70101 4.00063 29.04975 -0.002539 -0.001587 -0.236034 2.77162 1.60026 29.05015 -0.010323 -0.001372 -0.203477 15.24446 8.80169 29.04980 -0.002800 0.024393 -0.231978 13.85857 6.40122 29.05016 -0.005271 0.016915 -0.201849 12.47277 8.80147 29.04978 0.000047 0.004877 -0.233881 5.54347 6.40120 29.05017 0.001382 0.014477 -0.200115 8.31539 1.60018 29.04973 0.018500 -0.007773 -0.237769 6.92944 4.00064 29.05016 0.011044 -0.000853 -0.201262 5.54355 1.60019 29.05017 0.009114 -0.006829 -0.201641 4.15755 4.00067 29.04995 -0.002770 0.002351 -0.221029 12.47264 7.20083 2.26510 -0.007037 -0.026653 0.183331 11.08702 4.80084 2.26502 0.014854 0.009096 0.176596 9.70102 7.20102 2.26563 0.002625 -0.009901 0.230545 2.77223 4.80023 2.26652 0.049643 -0.046265 0.307067 11.08664 9.60143 2.26504 -0.018605 -0.007606 0.178139 4.15730 2.40091 2.26630 -0.021596 0.049361 0.287279 8.31536 9.60151 2.26490 0.020400 -0.000369 0.166109 1.38682 2.40084 2.26579 0.088298 0.042007 0.242574 8.31522 4.80091 2.26488 0.007864 0.015488 0.165478 6.92945 7.20109 2.26495 0.016439 -0.003741 0.171461 5.54277 4.80036 2.26599 -0.056442 -0.034994 0.262943 4.15751 7.20025 2.26534 -0.002073 -0.078684 0.206025 9.70124 2.40002 2.26498 0.022061 -0.031336 0.172342 8.31532 0.00011 2.26498 0.017977 0.012142 0.173423 6.92853 2.40061 2.26528 -0.064382 0.022215 0.199953 11.08683 0.00016 2.26482 -0.002636 0.015728 0.160308 5.53368 3.19802 4.53574 -0.001448 0.005150 0.008206 4.15972 5.58853 4.54159 0.001794 -0.004172 0.016835 2.78473 3.20184 4.55012 0.002306 0.002265 0.011565 12.47325 5.59676 4.52351 0.003984 -0.004477 0.027207 6.93540 0.79631 4.51683 -0.000826 0.006019 0.029397 11.09124 7.99603 4.52111 0.006038 0.006581 0.020327 4.15887 0.79087 4.52101 0.001033 0.010039 0.029549 13.86380 7.99711 4.51590 0.001836 0.000179 0.029843 9.70255 5.59316 4.52455 0.001225 -0.008748 0.019064 8.32179 3.18911 4.51057 -0.004036 -0.001894 0.028535 6.93391 5.60019 4.51724 -0.005953 -0.008193 0.026751 11.09183 3.19304 4.51664 -0.000942 -0.002715 0.031889 8.31570 7.99583 4.52249 -0.007476 0.006095 0.021156 1.38574 0.79725 4.51611 -0.001446 0.004725 0.026535 5.54192 7.99999 4.51360 -0.003459 -0.000642 0.031585 9.70356 0.79448 4.52733 0.002013 0.005318 0.020973 6.95730 3.98593 6.78101 -0.009749 0.014425 0.041743 5.55649 1.56505 6.81347 -0.008053 0.016861 0.003786 4.15935 3.98153 6.88503 0.007080 -0.003961 -0.135054 8.32283 1.58478 6.83383 0.001375 0.004476 -0.008980 5.55902 6.40884 6.81144 -0.005067 -0.025612 0.012688 15.24824 8.79106 6.82702 0.003453 0.008022 -0.019089 13.85105 6.40495 6.82001 0.007126 -0.012852 -0.007346 12.47865 8.78770 6.82425 -0.003719 -0.000630 -0.020388 2.76601 1.56619 6.81622 0.009236 0.016471 0.000175 12.45438 3.99075 6.82026 0.017190 -0.001920 -0.007983 11.08914 1.58736 6.82664 -0.007666 -0.004473 -0.013207 9.70842 3.98793 6.82892 -0.008349 0.003332 -0.014796 9.70514 8.78234 6.82542 -0.004564 0.001015 -0.018376 8.32329 6.39096 6.83744 -0.007584 -0.008938 0.005232 6.93277 8.78816 6.82354 0.001576 -0.002214 -0.020960 11.08682 6.39077 6.82795 -0.001665 -0.000735 -0.018711 7.22205 3.38750 9.60680 0.157895 -0.213233 -0.025993 7.21831 4.89141 9.25099 0.219268 0.328782 -0.488474 5.18402 4.14115 9.39047 -0.350001 -0.002641 -0.138623 3.78765 4.90899 9.32069 -0.024768 0.005063 0.039167 6.77712 4.23159 9.82990 -0.622381 -0.038313 -1.877348 4.21544 4.05316 9.11702 0.049991 -0.006256 0.116887 8.47389 4.46484 11.73468 1.003280 0.619904 0.109510 6.44288 5.70093 12.50288 -0.332159 1.963262 0.193587 7.04814 4.55776 11.91079 -0.128145 -2.649674 2.096223 ----------------------------------------------------------------------------------- total drift: 0.000106 0.000348 -0.003806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8827503374 eV energy without entropy= -454.8852333975 energy(sigma->0) = -454.88357802 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.204 7.797 2 0.376 0.217 7.204 7.797 3 0.377 0.217 7.203 7.797 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.367 0.277 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.271 7.199 7.835 42 0.366 0.274 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 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 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.617 0.353 2.120 66 1.149 0.635 0.351 2.135 67 1.130 0.704 0.329 2.163 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 0.628 0.000 0.782 72 0.155 0.627 0.000 0.782 73 0.524 0.699 0.125 1.347 -------------------------------------------------- tot 29.45 21.54 462.37 513.36 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): 5811.492 User time (sec): 4662.367 System time (sec): 1149.125 Elapsed time (sec): 5816.510 Maximum memory used (kb): 220500. Average memory used (kb): N/A Minor page faults: 140126 Major page faults: 0 Voluntary context switches: 3684