vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 05:40:26 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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.166 0.916 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.79 5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.79 20 2.79 6 0.916 0.166 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.79 29 2.79 24 2.80 7 0.666 0.416 1.000- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.166 0.166 1.000- 16 2.77 5 2.77 4 2.77 15 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.79 9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 5 2.77 16 2.77 28 2.79 17 2.79 20 2.79 11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 13 2.77 1 2.77 2 2.77 30 2.79 21 2.79 17 2.79 12 0.166 0.666 1.000- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.416 0.166 1.000- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.79 16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79 22 2.79 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 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 1.000 0.499 0.079- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 1.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.79 5 2.79 35 2.79 6 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 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.249 0.500 0.078- 43 2.76 20 2.77 22 2.77 31 2.77 28 2.77 34 2.77 33 2.77 25 2.77 26 2.77 16 2.79 14 2.79 12 2.79 28 1.000 0.749 0.078- 47 2.76 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 13 2.79 9 2.79 11 2.79 31 0.499 0.250 0.078- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.79 32 1.000 1.000 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 2.78 6 2.79 4 2.79 9 2.79 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 39 2.77 27 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 44 2.78 20 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.77 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.76 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 23 2.76 32 2.76 44 2.76 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 32 2.76 26 2.76 48 2.77 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 40 2.77 46 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.76 52 2.76 33 2.77 62 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.64 67 2.71 57 2.79 58 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 51 2.79 36 2.79 53 2.79 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.80 58 2.80 58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 35 2.79 55 2.79 44 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 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 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.665 0.235- 58 2.76 61 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.482 0.354 0.329- 69 0.98 66 1.56 67 2.25 66 0.401 0.513 0.317- 69 0.99 65 1.56 67 2.23 49 2.64 67 0.252 0.435 0.323- 70 1.00 68 1.59 66 2.23 65 2.25 51 2.71 68 0.086 0.520 0.321- 70 0.98 67 1.59 51 2.64 69 0.394 0.441 0.335- 65 0.98 66 0.99 70 0.167 0.428 0.314- 68 0.98 67 1.00 71 0.538 0.464 0.404- 72 0.286 0.594 0.428- 73 0.406 0.466 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666189690 0.666438820 0.999730370 0.416268040 0.916361270 0.999712210 0.416263690 0.666447510 0.999722460 0.166221050 0.916442090 0.999647130 0.916232710 0.416375890 0.999794010 0.916180250 0.166398200 0.999685700 0.666272640 0.416371400 0.999670010 0.166220840 0.166425690 0.999803060 0.916153130 0.916521760 0.999656690 0.916173960 0.666458490 0.999749350 0.666238180 0.916407900 0.999671910 0.166205240 0.666467640 0.999721280 0.666355150 0.166339310 0.999679100 0.416297910 0.416365850 0.999721330 0.416287960 0.166347790 0.999779240 0.166221940 0.416379660 0.999764340 0.749644010 0.749572920 0.078269710 0.749673600 0.499740750 0.078266960 0.499657680 0.749657190 0.078343930 0.999933350 0.499496110 0.078519420 0.499553870 0.999656040 0.078271570 0.249435620 0.249968270 0.078530720 0.249711040 0.999739770 0.078239080 0.999953690 0.249969180 0.078438470 0.499635590 0.499742030 0.078195960 0.249660740 0.749734070 0.078200870 0.249482710 0.499560820 0.078369360 0.999752620 0.749374580 0.078257030 0.749789050 0.249601380 0.078253370 0.749616250 0.999789870 0.078246010 0.499268390 0.249812000 0.078290420 0.999559450 0.999874330 0.078196350 0.332130560 0.332875590 0.156299260 0.083682030 0.581947180 0.156440470 0.084069730 0.333299520 0.156936370 0.833178360 0.582614140 0.155917080 0.583567700 0.082743120 0.155690710 0.583575830 0.832564590 0.155806940 0.333462630 0.082174780 0.155865800 0.833547800 0.832745370 0.155605470 0.583523280 0.582214450 0.155890960 0.584081460 0.331894940 0.155416540 0.333363960 0.583072730 0.155581220 0.833832440 0.332281460 0.155687710 0.333162170 0.832643990 0.155805600 0.083076100 0.082895420 0.155676460 0.082763500 0.833129480 0.155470410 0.833430800 0.082592320 0.155990220 0.419111280 0.415052460 0.233376760 0.418914280 0.163015780 0.234738460 0.166846210 0.414800380 0.237071740 0.667628290 0.164900880 0.235345180 0.167064360 0.667453990 0.234446200 0.917001090 0.915552430 0.235084080 0.915186690 0.667016920 0.234843770 0.667338010 0.915129510 0.235026050 0.167398510 0.163144040 0.234916800 0.915064620 0.415488390 0.235004770 0.917038910 0.165151180 0.235135360 0.667502630 0.415193400 0.235135260 0.417484270 0.914599520 0.235080670 0.417457430 0.665536010 0.235398830 0.167184750 0.915207210 0.234966850 0.666695270 0.665452530 0.235160430 0.482061580 0.354199510 0.328525460 0.400626970 0.513467850 0.317240240 0.251556650 0.434973730 0.322757240 0.086440180 0.519674080 0.320530750 0.394076890 0.440569260 0.334826070 0.167412960 0.427846300 0.314453590 0.538093710 0.463825330 0.404231010 0.286356440 0.593910800 0.427658800 0.406063800 0.465630260 0.412348400 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 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) 0.66618969 0.66643882 0.99973037 0.41626804 0.91636127 0.99971221 0.41626369 0.66644751 0.99972246 0.16622105 0.91644209 0.99964713 0.91623271 0.41637589 0.99979401 0.91618025 0.16639820 0.99968570 0.66627264 0.41637140 0.99967001 0.16622084 0.16642569 0.99980306 0.91615313 0.91652176 0.99965669 0.91617396 0.66645849 0.99974935 0.66623818 0.91640790 0.99967191 0.16620524 0.66646764 0.99972128 0.66635515 0.16633931 0.99967910 0.41629791 0.41636585 0.99972133 0.41628796 0.16634779 0.99977924 0.16622194 0.41637966 0.99976434 0.74964401 0.74957292 0.07826971 0.74967360 0.49974075 0.07826696 0.49965768 0.74965719 0.07834393 0.99993335 0.49949611 0.07851942 0.49955387 0.99965604 0.07827157 0.24943562 0.24996827 0.07853072 0.24971104 0.99973977 0.07823908 0.99995369 0.24996918 0.07843847 0.49963559 0.49974203 0.07819596 0.24966074 0.74973407 0.07820087 0.24948271 0.49956082 0.07836936 0.99975262 0.74937458 0.07825703 0.74978905 0.24960138 0.07825337 0.74961625 0.99978987 0.07824601 0.49926839 0.24981200 0.07829042 0.99955945 0.99987433 0.07819635 0.33213056 0.33287559 0.15629926 0.08368203 0.58194718 0.15644047 0.08406973 0.33329952 0.15693637 0.83317836 0.58261414 0.15591708 0.58356770 0.08274312 0.15569071 0.58357583 0.83256459 0.15580694 0.33346263 0.08217478 0.15586580 0.83354780 0.83274537 0.15560547 0.58352328 0.58221445 0.15589096 0.58408146 0.33189494 0.15541654 0.33336396 0.58307273 0.15558122 0.83383244 0.33228146 0.15568771 0.33316217 0.83264399 0.15580560 0.08307610 0.08289542 0.15567646 0.08276350 0.83312948 0.15547041 0.83343080 0.08259232 0.15599022 0.41911128 0.41505246 0.23337676 0.41891428 0.16301578 0.23473846 0.16684621 0.41480038 0.23707174 0.66762829 0.16490088 0.23534518 0.16706436 0.66745399 0.23444620 0.91700109 0.91555243 0.23508408 0.91518669 0.66701692 0.23484377 0.66733801 0.91512951 0.23502605 0.16739851 0.16314404 0.23491680 0.91506462 0.41548839 0.23500477 0.91703891 0.16515118 0.23513536 0.66750263 0.41519340 0.23513526 0.41748427 0.91459952 0.23508067 0.41745743 0.66553601 0.23539883 0.16718475 0.91520721 0.23496685 0.66669527 0.66545253 0.23516043 0.48206158 0.35419951 0.32852546 0.40062697 0.51346785 0.31724024 0.25155665 0.43497373 0.32275724 0.08644018 0.51967408 0.32053075 0.39407689 0.44056926 0.33482607 0.16741296 0.42784630 0.31445359 0.53809371 0.46382533 0.40423101 0.28635644 0.59391080 0.42765880 0.40606380 0.46563026 0.41234840 position of ions in cartesian coordinates (Angst): 11.08034868 6.39883700 29.04457672 9.69492494 8.79847665 29.04404913 8.30949230 6.39892043 29.04434691 6.92312701 8.79925264 29.04215840 12.46633928 3.99784852 29.04642561 11.08001885 1.59767848 29.04327895 9.69503211 3.99780541 29.04282312 2.76544630 1.59794242 29.04668854 15.23799059 8.80001760 29.04243614 13.85200831 6.39902586 29.04512813 12.46657737 8.79892437 29.04287831 5.53723087 6.39911371 29.04431263 8.30990651 1.59711304 29.04308720 6.92355652 3.99775212 29.04431408 5.53748361 1.59719446 29.04599651 4.15106582 3.99788472 29.04556363 12.46644810 7.19705213 2.27392371 11.08184403 4.79827931 2.27384382 9.69534181 7.19786125 2.27607998 13.85509268 4.79593039 2.28117839 11.08004700 9.59823447 2.27397775 4.15115435 2.40007960 2.28150668 8.31052869 9.59903840 2.27303384 12.47207814 2.40008833 2.27882660 8.30970472 4.79829160 2.27178110 6.92407694 7.19859942 2.27192375 5.53528025 4.79655170 2.27681879 15.23827774 7.19514776 2.27355533 9.69648893 2.39655689 2.27344900 13.85320546 9.59951944 2.27323517 6.92015900 2.39857916 2.27452539 16.62476891 9.60033038 2.27179243 5.52757746 3.19611730 4.54087020 4.15376936 5.58758739 4.54497269 2.77970189 3.20018768 4.55937978 12.46705743 5.59399123 4.52976695 6.92863904 0.79446113 4.52319036 11.08532697 7.99389972 4.52656712 4.15259859 0.78900419 4.52827715 13.85774333 7.99563549 4.52071393 9.69694088 5.59015359 4.52900810 8.31549569 3.18670155 4.51522506 6.92820736 5.59839440 4.52000941 11.08660247 3.19041274 4.52310320 8.30945593 7.99466209 4.52652819 1.38058302 0.79592344 4.52277636 5.53600222 7.99932354 4.51679011 9.69801028 0.79301322 4.53189185 6.94746736 3.98514156 6.78015734 5.54813052 1.56520204 6.81971801 4.14923238 3.98272120 6.88750542 8.31604782 1.58330190 6.83734469 5.55222363 6.40858419 6.81122715 15.24201840 8.79071054 6.82975910 13.84415817 6.40438764 6.82277752 12.47168438 8.78664986 6.82807319 2.76031135 1.56643354 6.82489922 12.44846898 3.98932715 6.82745496 11.08262594 1.58570517 6.83124891 9.70213870 3.98649480 6.83124601 9.69864299 8.78156114 6.82966004 8.31767432 6.39016863 6.83890335 6.92696596 8.78739590 6.82635329 11.08048654 6.38936710 6.83197726 7.30805576 3.40085970 9.54445640 7.28809446 4.93008057 9.21659356 5.20023851 4.17641637 9.37687571 3.83914088 4.98966991 9.31219081 6.81136469 4.23014206 9.72750430 4.22783529 4.10798208 9.13563466 8.53698362 4.45343607 11.74388509 6.46711999 5.70245653 12.42451885 7.08318676 4.47076617 11.97971483 -------------------------------------------------------------------------------------------------------- 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 4749 (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) : 0.4217827E+04 (-0.2538326E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.464639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009259 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64292908 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400300.57539445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88432689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00226487 eigenvalues EBANDS = 2459.47305951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.82707541 eV energy without entropy = 4217.82934027 energy(sigma->0) = 4217.82783036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323688E+04 (-0.3923265E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.464639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009259 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64292908 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400300.57539445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88432689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00281049 eigenvalues EBANDS = -1864.22018213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.86109088 eV energy without entropy = -105.86390137 energy(sigma->0) = -105.86202771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3209492E+03 (-0.3003555E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.464639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009259 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64292908 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400300.57539445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88432689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01463196 eigenvalues EBANDS = -2185.18119074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.81027801 eV energy without entropy = -426.82490997 energy(sigma->0) = -426.81515533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8521726E+01 (-0.8415643E+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 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.464639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009259 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64292908 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400300.57539445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88432689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01523284 eigenvalues EBANDS = -2193.70351765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.33200405 eV energy without entropy = -435.34723689 energy(sigma->0) = -435.33708166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.2785416E+00 (-0.2778528E+00) number of electron 674.0000013 magnetization 69.8817811 augmentation part 188.3591109 magnetization 53.6080465 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000206 electrons x Angstroem Tr[quadrupol] -14400.464639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10006E+02 rms(broyden)= 0.10005E+02 rms(prec ) = 0.10080E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64292908 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400300.57539445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88432689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01525758 eigenvalues EBANDS = -2193.98208397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.61054563 eV energy without entropy = -435.62580320 energy(sigma->0) = -435.61563149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4667643E+02 (-0.1072405E+02) number of electron 674.0000013 magnetization 67.2381590 augmentation part 199.6896469 magnetization 50.6789565 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.867486 electrons x Angstroem Tr[quadrupol] -14386.652329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022015 eV added-field ion interaction 28.586008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73540E+01 rms(broyden)= 0.73532E+01 rms(prec ) = 0.79015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8659 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.21618031 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399442.58681708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89112212 PAW double counting = 52112.32117593 -50404.43225353 entropy T*S EENTRO = 0.01719767 eigenvalues EBANDS = -2948.91321451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93411357 eV energy without entropy = -388.95131124 energy(sigma->0) = -388.93984613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.4261380E+03 (-0.4476108E+02) number of electron 674.0000012 magnetization 65.7425643 augmentation part 181.0994191 magnetization 46.0298292 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -6.858185 electrons x Angstroem Tr[quadrupol] -14393.877542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.376010 eV added-field ion interaction -430.618252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14861E+02 rms(broyden)= 0.14860E+02 rms(prec ) = 0.20114E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5900 1.0287 0.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 921.65792526 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400378.07949518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.62845557 PAW double counting = 55879.50661246 -54202.77935619 entropy T*S EENTRO = 0.00842766 eigenvalues EBANDS = -1938.56721946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -815.07215434 eV energy without entropy = -815.08058201 energy(sigma->0) = -815.07496357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10006 total energy-change (2. order) : 0.3192481E+03 (-0.1179476E+02) number of electron 674.0000013 magnetization 62.7656775 augmentation part 195.7196967 magnetization 50.8400967 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 2.193215 electrons x Angstroem Tr[quadrupol] -14406.182952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.140723 eV added-field ion interaction 111.534754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90109E+01 rms(broyden)= 0.90105E+01 rms(prec ) = 0.10203E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6293 1.3958 0.3422 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.04621843 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400089.28203769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.22823791 PAW double counting = 57769.54076293 -56116.87193181 entropy T*S EENTRO = -0.00895466 eigenvalues EBANDS = -2427.02882803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.82403739 eV energy without entropy = -495.81508273 energy(sigma->0) = -495.82105250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.8954263E+02 (-0.6972889E+01) number of electron 674.0000013 magnetization 60.2333715 augmentation part 200.6422224 magnetization 47.9790377 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.152343 electrons x Angstroem Tr[quadrupol] -14380.782705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction -7.747299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54102E+01 rms(broyden)= 0.54099E+01 rms(prec ) = 0.70701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7129 1.7565 0.5910 0.3845 0.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90420992 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399421.38181579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61806351 PAW double counting = 60700.90699190 -59080.25390647 entropy T*S EENTRO = -0.01656944 eigenvalues EBANDS = -2859.61087866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.28140949 eV energy without entropy = -406.26484005 energy(sigma->0) = -406.27588634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.1453608E+02 (-0.4082941E+01) number of electron 674.0000013 magnetization 58.6753541 augmentation part 200.3407364 magnetization 43.4846061 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.986051 electrons x Angstroem Tr[quadrupol] -14402.670965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.115394 eV added-field ion interaction -65.445786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43766E+01 rms(broyden)= 0.43765E+01 rms(prec ) = 0.60640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 1.9096 0.5565 0.4102 0.4102 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.09100736 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399938.67483569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49909792 PAW double counting = 61457.96527969 -59832.69722065 entropy T*S EENTRO = -0.00561203 eigenvalues EBANDS = -2276.47554116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.74532903 eV energy without entropy = -391.73971700 energy(sigma->0) = -391.74345836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.1114689E+02 (-0.1991142E+01) number of electron 674.0000014 magnetization 56.8808851 augmentation part 200.3407661 magnetization 40.1838227 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.646586 electrons x Angstroem Tr[quadrupol] -14413.966996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012231 eV added-field ion interaction -27.094275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38314E+01 rms(broyden)= 0.38308E+01 rms(prec ) = 0.48125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.1769 0.6496 0.4284 0.4284 0.1242 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.54568223 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400164.02696836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.52202346 PAW double counting = 61944.86898417 -60321.16063665 entropy T*S EENTRO = -0.01046536 eigenvalues EBANDS = -2078.88955329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.59843827 eV energy without entropy = -380.58797291 energy(sigma->0) = -380.59494982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.4221886E+01 (-0.6625498E+00) number of electron 674.0000014 magnetization 55.9028591 augmentation part 200.5520647 magnetization 40.3850109 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.176784 electrons x Angstroem Tr[quadrupol] -14406.795640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000914 eV added-field ion interaction 7.407872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26022E+01 rms(broyden)= 0.26020E+01 rms(prec ) = 0.32328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6532 2.0661 0.6530 0.6530 0.4145 0.4145 0.1237 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.05914489 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -400003.05727834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.44361867 PAW double counting = 62673.90123662 -61058.63568141 entropy T*S EENTRO = -0.00582911 eigenvalues EBANDS = -2258.63425935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.37655250 eV energy without entropy = -376.37072339 energy(sigma->0) = -376.37460946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.1805443E+01 (-0.3030032E+00) number of electron 674.0000013 magnetization 55.1903626 augmentation part 200.9542852 magnetization 39.2461080 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.499138 electrons x Angstroem Tr[quadrupol] -14400.494448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007289 eV added-field ion interaction 17.937209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21054E+01 rms(broyden)= 0.21053E+01 rms(prec ) = 0.26385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6112 2.0608 0.6537 0.6537 0.4402 0.4402 0.1238 0.2892 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.58210813 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399856.41612166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.82284209 PAW double counting = 62326.24559559 -60708.30900276 entropy T*S EENTRO = -0.00383878 eigenvalues EBANDS = -2417.04518738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.57110923 eV energy without entropy = -374.56727045 energy(sigma->0) = -374.56982964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.1654189E-02 (-0.1232260E+00) number of electron 674.0000014 magnetization 53.6177612 augmentation part 201.0214337 magnetization 37.8274662 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.593488 electrons x Angstroem Tr[quadrupol] -14396.373323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010304 eV added-field ion interaction 19.557029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12921E+01 rms(broyden)= 0.12921E+01 rms(prec ) = 0.14431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 2.1007 0.8207 0.8207 0.5257 0.4066 0.4066 0.1238 0.2510 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.19891163 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399774.61958436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.66908964 PAW double counting = 62282.25327346 -60664.03179539 entropy T*S EENTRO = -0.01105065 eigenvalues EBANDS = -2498.58079491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56945505 eV energy without entropy = -374.55840439 energy(sigma->0) = -374.56577149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.4790928E+01 (-0.1178978E+00) number of electron 674.0000013 magnetization 51.2001224 augmentation part 201.1081873 magnetization 35.3942444 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.764248 electrons x Angstroem Tr[quadrupol] -14391.837241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017087 eV added-field ion interaction 43.425881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13267E+01 rms(broyden)= 0.13266E+01 rms(prec ) = 0.15232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 2.0435 0.9012 0.9012 0.6036 0.6036 0.3784 0.3784 0.1238 0.2446 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.06098118 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399686.80899799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.95362531 PAW double counting = 62405.73806090 -60788.73061802 entropy T*S EENTRO = -0.00733267 eigenvalues EBANDS = -2610.11859745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.36038321 eV energy without entropy = -379.35305053 energy(sigma->0) = -379.35793898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.5180538E+01 (-0.1490837E+00) number of electron 674.0000013 magnetization 48.9671628 augmentation part 200.6585107 magnetization 33.6088032 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.772552 electrons x Angstroem Tr[quadrupol] -14392.719413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017461 eV added-field ion interaction 55.422744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12935E+01 rms(broyden)= 0.12935E+01 rms(prec ) = 0.15449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6621 1.5710 1.5710 0.8032 0.8032 0.8555 0.3905 0.3905 0.1238 0.3284 0.2494 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.05747080 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399725.15903368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.05846050 PAW double counting = 62398.03228062 -60779.19025999 entropy T*S EENTRO = -0.01750197 eigenvalues EBANDS = -2587.87483322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.54092141 eV energy without entropy = -384.52341944 energy(sigma->0) = -384.53508742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.3892862E+01 (-0.1510994E+00) number of electron 674.0000013 magnetization 46.8759116 augmentation part 200.2280196 magnetization 31.7607718 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.678509 electrons x Angstroem Tr[quadrupol] -14394.654761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013468 eV added-field ion interaction 36.529644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83306E+00 rms(broyden)= 0.83303E+00 rms(prec ) = 0.88958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 1.8642 1.8642 0.7256 0.7256 0.7688 0.6232 0.3734 0.3734 0.1238 0.2489 0.2332 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.16836357 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399795.68758109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.30266105 PAW double counting = 62264.24760243 -60642.66330363 entropy T*S EENTRO = -0.00096300 eigenvalues EBANDS = -2502.35305787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43378300 eV energy without entropy = -388.43282000 energy(sigma->0) = -388.43346200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) :-0.3163377E+01 (-0.6388347E-01) number of electron 674.0000013 magnetization 44.4773816 augmentation part 200.2155814 magnetization 29.8558733 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.737351 electrons x Angstroem Tr[quadrupol] -14394.784506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015906 eV added-field ion interaction 50.697482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62603E+00 rms(broyden)= 0.62602E+00 rms(prec ) = 0.65330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 1.9784 1.9784 0.9173 0.6777 0.6777 0.7443 0.3982 0.3982 0.3912 0.1238 0.2533 0.2396 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.33376395 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399791.22284973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.03072330 PAW double counting = 62238.76645651 -60617.10280535 entropy T*S EENTRO = -0.00615059 eigenvalues EBANDS = -2521.94879363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59716001 eV energy without entropy = -391.59100942 energy(sigma->0) = -391.59510982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.3121110E+01 (-0.6718590E-01) number of electron 674.0000013 magnetization 41.4981039 augmentation part 200.3590755 magnetization 27.7673697 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.864676 electrons x Angstroem Tr[quadrupol] -14392.998245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021873 eV added-field ion interaction 62.031712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70097E+00 rms(broyden)= 0.70097E+00 rms(prec ) = 0.79624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7180 2.1292 2.1292 0.9309 0.9309 0.7630 0.7630 0.5187 0.3886 0.3886 0.1238 0.3021 0.2539 0.2369 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.66202622 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399742.66234579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.89130945 PAW double counting = 62217.18749480 -60596.23871387 entropy T*S EENTRO = -0.00992315 eigenvalues EBANDS = -2582.10061301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.71826982 eV energy without entropy = -394.70834667 energy(sigma->0) = -394.71496210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11522 total energy-change (2. order) :-0.3043049E+01 (-0.9193951E-01) number of electron 674.0000013 magnetization 39.3325113 augmentation part 200.4841153 magnetization 26.8168029 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.971500 electrons x Angstroem Tr[quadrupol] -14391.475038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027611 eV added-field ion interaction 66.796638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85625E+00 rms(broyden)= 0.85624E+00 rms(prec ) = 0.10137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 2.2191 2.2191 0.9853 0.9853 0.7837 0.7837 0.4639 0.3833 0.3833 0.1238 0.3248 0.3248 0.2391 0.2269 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.42121387 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399704.43407733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.08168489 PAW double counting = 62142.40353059 -60521.55190170 entropy T*S EENTRO = -0.00900740 eigenvalues EBANDS = -2626.22525728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.76131882 eV energy without entropy = -397.75231142 energy(sigma->0) = -397.75831635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.1571111E+01 (-0.4494878E-01) number of electron 674.0000013 magnetization 36.1153331 augmentation part 200.4827201 magnetization 24.3366119 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.000631 electrons x Angstroem Tr[quadrupol] -14391.185846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029292 eV added-field ion interaction 68.799620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85850E+00 rms(broyden)= 0.85850E+00 rms(prec ) = 0.10378E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7569 2.4462 2.4462 1.2195 1.2195 0.6907 0.6907 0.6333 0.6333 0.3843 0.3843 0.3502 0.1238 0.2439 0.2439 0.1928 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.42251509 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399695.58882212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.22858607 PAW double counting = 62086.87501920 -60465.80410653 entropy T*S EENTRO = -0.01117242 eigenvalues EBANDS = -2638.00694468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.33242986 eV energy without entropy = -399.32125744 energy(sigma->0) = -399.32870572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11890 total energy-change (2. order) :-0.2888646E+01 (-0.8480848E-01) number of electron 674.0000013 magnetization 29.9719741 augmentation part 200.3478171 magnetization 19.3472559 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.928974 electrons x Angstroem Tr[quadrupol] -14391.658248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025247 eV added-field ion interaction 58.329332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85514E+00 rms(broyden)= 0.85513E+00 rms(prec ) = 0.10550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 3.9492 2.3386 1.4315 1.4315 0.7018 0.7018 0.6863 0.6863 0.3866 0.3866 0.4267 0.1238 0.3052 0.2507 0.2360 0.1930 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.95627284 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399713.07656248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.29569571 PAW double counting = 62022.64483172 -60401.06384923 entropy T*S EENTRO = -0.01706827 eigenvalues EBANDS = -2611.51289209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.22107628 eV energy without entropy = -402.20400801 energy(sigma->0) = -402.21538685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13148 total energy-change (2. order) :-0.4667553E+01 (-0.2227440E+00) number of electron 674.0000013 magnetization 26.7795953 augmentation part 200.0678087 magnetization 19.0841177 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.687006 electrons x Angstroem Tr[quadrupol] -14393.828304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013808 eV added-field ion interaction 36.987067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86832E+00 rms(broyden)= 0.86830E+00 rms(prec ) = 0.10756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 4.4043 2.4095 1.4824 1.4824 0.7068 0.7068 0.6846 0.6846 0.3859 0.3859 0.4388 0.1238 0.3081 0.2520 0.2350 0.1929 0.2030 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.62544672 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399762.37274875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.94720325 PAW double counting = 61917.68806470 -60295.36814137 entropy T*S EENTRO = -0.03069463 eigenvalues EBANDS = -2542.93025511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.88862965 eV energy without entropy = -406.85793501 energy(sigma->0) = -406.87839810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.1574627E+01 (-0.5095518E-01) number of electron 674.0000013 magnetization 26.0855372 augmentation part 199.9721738 magnetization 19.8191894 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.536654 electrons x Angstroem Tr[quadrupol] -14395.285056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008425 eV added-field ion interaction 25.690076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77210E+00 rms(broyden)= 0.77210E+00 rms(prec ) = 0.94691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8025 4.4029 2.4094 1.4823 1.4823 0.7068 0.7068 0.6847 0.6847 0.3859 0.3859 0.4390 0.1238 0.3082 0.2521 0.2350 0.1929 0.2032 0.1582 0.0035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.33383795 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399787.38581444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.69517204 PAW double counting = 61848.73988292 -60226.07807759 entropy T*S EENTRO = -0.02057849 eigenvalues EBANDS = -2507.30017502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46325709 eV energy without entropy = -408.44267860 energy(sigma->0) = -408.45639759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.2442827E+00 (-0.4308769E-02) number of electron 674.0000013 magnetization 25.0789331 augmentation part 199.9643065 magnetization 19.0945403 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.582526 electrons x Angstroem Tr[quadrupol] -14396.479169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009927 eV added-field ion interaction 48.742504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70247E+00 rms(broyden)= 0.70247E+00 rms(prec ) = 0.83964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7947 4.4579 2.3919 1.4840 1.4840 0.7047 0.7047 0.6855 0.6855 0.3862 0.3862 0.4288 0.2981 0.2981 0.1238 0.3080 0.2512 0.2355 0.2046 0.1928 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.38476469 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399791.39992387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43323057 PAW double counting = 61835.86421396 -60213.18025615 entropy T*S EENTRO = -0.02073340 eigenvalues EBANDS = -2526.34133111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70753978 eV energy without entropy = -408.68680638 energy(sigma->0) = -408.70062865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.7513605E+00 (-0.5458828E-02) number of electron 674.0000013 magnetization 23.9124537 augmentation part 199.9575029 magnetization 18.4174591 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.575031 electrons x Angstroem Tr[quadrupol] -14397.270261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009674 eV added-field ion interaction 58.409346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72937E+00 rms(broyden)= 0.72937E+00 rms(prec ) = 0.87605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 4.5135 2.3959 1.4885 1.4885 0.7051 0.7051 0.6862 0.6862 0.5225 0.5225 0.3854 0.3854 0.4370 0.3114 0.1238 0.2527 0.2339 0.2209 0.1925 0.1886 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.05185999 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399793.04649728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78995542 PAW double counting = 61824.37473390 -60201.75346454 entropy T*S EENTRO = -0.01636828 eigenvalues EBANDS = -2534.41161497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45890024 eV energy without entropy = -409.44253196 energy(sigma->0) = -409.45344414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.4482634E+00 (-0.4767885E-02) number of electron 674.0000013 magnetization 22.4360773 augmentation part 199.9546220 magnetization 17.4506074 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.538656 electrons x Angstroem Tr[quadrupol] -14397.606563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008488 eV added-field ion interaction 59.535967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77497E+00 rms(broyden)= 0.77497E+00 rms(prec ) = 0.95040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7978 4.6250 2.4241 1.4992 1.4992 0.7747 0.7747 0.7080 0.7080 0.6824 0.6824 0.4458 0.3850 0.3850 0.1238 0.3095 0.2355 0.2355 0.2516 0.2358 0.1930 0.1996 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.17966590 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399794.72589740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47944116 PAW double counting = 61810.80123053 -60188.22058962 entropy T*S EENTRO = -0.01019884 eigenvalues EBANDS = -2533.96331088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90716361 eV energy without entropy = -409.89696477 energy(sigma->0) = -409.90376400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11659 total energy-change (2. order) :-0.2893792E+00 (-0.5814364E-02) number of electron 674.0000013 magnetization 16.5785856 augmentation part 199.9398274 magnetization 12.1811728 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.480956 electrons x Angstroem Tr[quadrupol] -14398.165801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006767 eV added-field ion interaction 54.593526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76148E+00 rms(broyden)= 0.76148E+00 rms(prec ) = 0.93940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 5.3603 2.2989 1.8198 1.8198 1.4418 1.4418 0.7135 0.7135 0.6950 0.6950 0.5844 0.5844 0.3827 0.3827 0.3651 0.1238 0.3073 0.2491 0.2491 0.2365 0.1940 0.1940 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.23894672 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399802.16937901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27927184 PAW double counting = 61789.56652998 -60166.93422700 entropy T*S EENTRO = -0.00703060 eigenvalues EBANDS = -2521.72315029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19654283 eV energy without entropy = -410.18951223 energy(sigma->0) = -410.19419930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15342 total energy-change (2. order) :-0.1675223E+01 (-0.5225208E-01) number of electron 674.0000013 magnetization 10.3056668 augmentation part 199.9108685 magnetization 7.8517044 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.263822 electrons x Angstroem Tr[quadrupol] -14400.979479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002036 eV added-field ion interaction 29.159433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57149E+00 rms(broyden)= 0.57148E+00 rms(prec ) = 0.64769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 6.7551 2.3681 2.3681 2.1568 1.2796 1.2796 0.7145 0.7145 0.7157 0.7157 0.6253 0.6253 0.3829 0.3829 0.3683 0.1238 0.3134 0.2611 0.2611 0.2479 0.2369 0.1941 0.1941 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.80958454 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399842.34001472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58992074 PAW double counting = 61755.94989488 -60133.50926247 entropy T*S EENTRO = 0.01357189 eigenvalues EBANDS = -2455.93795666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87176627 eV energy without entropy = -411.88533816 energy(sigma->0) = -411.87629023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15378 total energy-change (2. order) :-0.1974378E+01 (-0.3745312E-01) number of electron 674.0000013 magnetization 4.4571743 augmentation part 199.9353946 magnetization 2.9531224 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.021115 electrons x Angstroem Tr[quadrupol] -14403.857922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 2.207762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40089E+00 rms(broyden)= 0.40087E+00 rms(prec ) = 0.43030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 11.5090 2.3637 2.3637 1.9632 1.1904 1.1904 0.7154 0.7154 0.7886 0.7886 0.6650 0.6650 0.5424 0.3829 0.3829 0.3551 0.1238 0.3026 0.2513 0.2499 0.2368 0.1930 0.1954 0.1954 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85993702 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399880.35223628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57796928 PAW double counting = 61732.03776826 -60109.89484281 entropy T*S EENTRO = 0.00942332 eigenvalues EBANDS = -2390.63665819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84614387 eV energy without entropy = -413.85556719 energy(sigma->0) = -413.84928498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14697 total energy-change (2. order) :-0.9400403E+00 (-0.2640693E-01) number of electron 674.0000013 magnetization 4.2232477 augmentation part 199.9865604 magnetization 3.8560262 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.223669 electrons x Angstroem Tr[quadrupol] -14406.145936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001464 eV added-field ion interaction -22.052027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37905E+00 rms(broyden)= 0.37904E+00 rms(prec ) = 0.40054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 13.3048 2.1006 2.1006 1.9244 1.3680 1.3680 0.8635 0.8635 0.7148 0.7148 0.6388 0.5969 0.5969 0.4738 0.3827 0.3827 0.3523 0.1238 0.3071 0.2494 0.2494 0.2367 0.1940 0.1940 0.1686 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.59869722 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399909.71878035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68538907 PAW double counting = 61716.64247799 -60094.89879754 entropy T*S EENTRO = 0.00291612 eigenvalues EBANDS = -2336.65058221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78618417 eV energy without entropy = -414.78910029 energy(sigma->0) = -414.78715621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13585 total energy-change (2. order) :-0.3572017E+00 (-0.1233491E-01) number of electron 674.0000013 magnetization 5.2754816 augmentation part 199.9564119 magnetization 4.8649529 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.277226 electrons x Angstroem Tr[quadrupol] -14406.508187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002248 eV added-field ion interaction -25.678070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28368E+00 rms(broyden)= 0.28368E+00 rms(prec ) = 0.30228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 15.2208 1.9954 1.9954 1.9076 1.7316 1.7316 1.0171 1.0171 0.7130 0.7130 0.6884 0.6884 0.6107 0.6107 0.3829 0.3829 0.1238 0.3529 0.3097 0.2962 0.2481 0.2481 0.2367 0.1940 0.1940 0.1697 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.97186955 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399918.20753426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39618246 PAW double counting = 61735.11521041 -60113.46081699 entropy T*S EENTRO = 0.00482457 eigenvalues EBANDS = -2324.51561711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14338585 eV energy without entropy = -415.14821042 energy(sigma->0) = -415.14499404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14311 total energy-change (2. order) :-0.9310046E+00 (-0.1554461E-01) number of electron 674.0000013 magnetization 4.1000516 augmentation part 199.9271571 magnetization 3.3474409 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.289376 electrons x Angstroem Tr[quadrupol] -14407.219304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002450 eV added-field ion interaction -25.940077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31392E+00 rms(broyden)= 0.31391E+00 rms(prec ) = 0.36155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 17.8098 1.9817 1.9817 1.8774 1.8100 1.8100 1.1133 1.1133 0.7141 0.7141 0.7279 0.7279 0.5877 0.5877 0.3828 0.3828 0.3694 0.3694 0.1238 0.3041 0.2623 0.2367 0.2465 0.2452 0.1940 0.1940 0.1697 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.70966044 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399928.15148393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56266559 PAW double counting = 61765.01166910 -60143.35169366 entropy T*S EENTRO = 0.00374782 eigenvalues EBANDS = -2314.41145134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07439044 eV energy without entropy = -416.07813826 energy(sigma->0) = -416.07563971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.1747465E+00 (-0.5247446E-02) number of electron 674.0000013 magnetization 2.9013325 augmentation part 199.9312254 magnetization 2.3837907 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.361098 electrons x Angstroem Tr[quadrupol] -14408.112773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003815 eV added-field ion interaction -32.369367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32135E+00 rms(broyden)= 0.32135E+00 rms(prec ) = 0.39981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 19.8254 1.8739 1.8739 1.9405 1.9405 1.8514 1.1761 1.1761 0.7159 0.7159 0.7536 0.7536 0.5542 0.5542 0.5067 0.3828 0.3828 0.3681 0.1238 0.3170 0.3052 0.2490 0.2490 0.2368 0.2242 0.1940 0.1940 0.1698 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.27900577 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399934.74396687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31590987 PAW double counting = 61767.72225618 -60146.11435983 entropy T*S EENTRO = 0.00496879 eigenvalues EBANDS = -2301.26544638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24913694 eV energy without entropy = -416.25410573 energy(sigma->0) = -416.25079321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) : 0.9259575E-01 (-0.1800280E-02) number of electron 674.0000013 magnetization 1.4368906 augmentation part 199.9519646 magnetization 1.1649063 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.421695 electrons x Angstroem Tr[quadrupol] -14408.512034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005202 eV added-field ion interaction -36.543228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27444E+00 rms(broyden)= 0.27444E+00 rms(prec ) = 0.34084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 21.9154 2.1526 2.1526 1.7775 1.7775 1.7374 1.3025 1.3025 0.7154 0.7154 0.7858 0.7858 0.5939 0.5939 0.6014 0.3829 0.3829 0.4041 0.3538 0.1238 0.3044 0.2723 0.2472 0.2472 0.2365 0.1940 0.1940 0.1671 0.1700 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.10375696 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399933.35870388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28959738 PAW double counting = 61762.02179988 -60140.47447653 entropy T*S EENTRO = 0.00482425 eigenvalues EBANDS = -2298.29583478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15654119 eV energy without entropy = -416.16136544 energy(sigma->0) = -416.15814928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.1105407E+00 (-0.2053858E-02) number of electron 674.0000013 magnetization 1.3776163 augmentation part 199.9995096 magnetization 1.4036061 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.471828 electrons x Angstroem Tr[quadrupol] -14408.669042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006513 eV added-field ion interaction -39.479891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22346E+00 rms(broyden)= 0.22346E+00 rms(prec ) = 0.26902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 22.1245 2.3088 2.3088 1.7460 1.7460 1.5938 1.3956 1.3956 0.7143 0.7143 0.8074 0.8074 0.6386 0.6135 0.6135 0.4633 0.3829 0.3829 0.3457 0.3457 0.1238 0.3034 0.2501 0.2501 0.2371 0.2398 0.1940 0.1940 0.1691 0.1691 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.16578419 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399923.75965182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00199495 PAW double counting = 61759.35618576 -60137.97096005 entropy T*S EENTRO = 0.00401125 eigenvalues EBANDS = -2304.61694173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26708191 eV energy without entropy = -416.27109316 energy(sigma->0) = -416.26841899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.2504935E+00 (-0.1131940E-02) number of electron 674.0000013 magnetization 1.6656458 augmentation part 200.0272188 magnetization 1.6749058 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.437263 electrons x Angstroem Tr[quadrupol] -14408.105711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005594 eV added-field ion interaction -35.283093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16982E+00 rms(broyden)= 0.16981E+00 rms(prec ) = 0.20450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 22.1897 2.3884 2.3884 1.6807 1.6807 1.5204 1.5204 1.5065 0.8620 0.8620 0.7134 0.7134 0.6538 0.6538 0.5552 0.5258 0.5258 0.3828 0.3828 0.3618 0.1238 0.3059 0.3059 0.2493 0.2493 0.2369 0.2407 0.1940 0.1940 0.1694 0.1685 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.36350073 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399904.70127346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63240497 PAW double counting = 61775.94329129 -60154.76050436 entropy T*S EENTRO = 0.00352474 eigenvalues EBANDS = -2327.55101482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51757539 eV energy without entropy = -416.52110013 energy(sigma->0) = -416.51875030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.1877266E+00 (-0.7532882E-03) number of electron 674.0000013 magnetization 1.4002143 augmentation part 200.0478265 magnetization 1.3261615 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.380283 electrons x Angstroem Tr[quadrupol] -14407.438886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004231 eV added-field ion interaction -29.550711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15165E+00 rms(broyden)= 0.15165E+00 rms(prec ) = 0.18608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 22.6750 2.4943 2.4943 1.6915 1.6915 1.5605 1.4969 1.4969 0.9394 0.9394 0.7140 0.7140 0.6964 0.6964 0.5641 0.5641 0.5499 0.3829 0.3829 0.3844 0.3499 0.1238 0.3034 0.2913 0.2484 0.2484 0.2363 0.2363 0.1940 0.1940 0.1696 0.1683 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.09724610 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399886.26944366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37664509 PAW double counting = 61784.54453113 -60163.45701934 entropy T*S EENTRO = 0.00291558 eigenvalues EBANDS = -2351.55267244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70530199 eV energy without entropy = -416.70821757 energy(sigma->0) = -416.70627385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.7062353E-01 (-0.5294500E-03) number of electron 674.0000013 magnetization 1.0392737 augmentation part 200.0731548 magnetization 1.0020308 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.336126 electrons x Angstroem Tr[quadrupol] -14406.863958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003305 eV added-field ion interaction -25.116485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13676E+00 rms(broyden)= 0.13676E+00 rms(prec ) = 0.17127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 23.0279 2.6268 2.6268 1.7437 1.7437 1.7147 1.4082 1.4082 1.0214 1.0214 0.7153 0.7153 0.7700 0.7700 0.5892 0.5892 0.5772 0.4746 0.3829 0.3829 0.1238 0.3448 0.3448 0.3031 0.2852 0.2482 0.2482 0.2374 0.2374 0.1940 0.1940 0.1696 0.1683 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.53239710 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399867.39193876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21805654 PAW double counting = 61782.37624888 -60161.34136347 entropy T*S EENTRO = 0.00278391 eigenvalues EBANDS = -2374.72460526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77592552 eV energy without entropy = -416.77870943 energy(sigma->0) = -416.77685349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10954 total energy-change (2. order) :-0.6117677E-01 (-0.5060556E-03) number of electron 674.0000013 magnetization 0.8827669 augmentation part 200.0974473 magnetization 0.8996444 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.288597 electrons x Angstroem Tr[quadrupol] -14406.156825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002437 eV added-field ion interaction -20.703876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11845E+00 rms(broyden)= 0.11845E+00 rms(prec ) = 0.14819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 23.0597 2.7348 2.7348 1.7707 1.7707 1.8144 1.4433 1.4433 1.1258 1.1258 0.7151 0.7151 0.7974 0.7974 0.5998 0.5998 0.5995 0.4789 0.3829 0.3829 0.3749 0.3749 0.1238 0.3068 0.3068 0.2744 0.2482 0.2482 0.2364 0.2364 0.1940 0.1940 0.1696 0.1683 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.94587511 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399846.30404996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06623704 PAW double counting = 61780.66195353 -60159.67751452 entropy T*S EENTRO = 0.00261736 eigenvalues EBANDS = -2400.08471639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83710229 eV energy without entropy = -416.83971965 energy(sigma->0) = -416.83797475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12053 total energy-change (2. order) :-0.1617569E+00 (-0.9312161E-03) number of electron 674.0000013 magnetization 1.0901663 augmentation part 200.1255342 magnetization 1.0995903 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.182310 electrons x Angstroem Tr[quadrupol] -14404.752524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction -9.815245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90712E-01 rms(broyden)= 0.90711E-01 rms(prec ) = 0.11404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 22.8442 2.8289 2.8289 1.7488 1.7488 1.8994 1.6626 1.6626 1.2194 1.2194 0.7147 0.7147 0.8309 0.8309 0.6058 0.6058 0.5751 0.5751 0.5698 0.3829 0.3829 0.3569 0.3569 0.1238 0.3020 0.2953 0.2580 0.2481 0.2481 0.2368 0.2368 0.1940 0.1940 0.1696 0.1683 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83597069 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399809.39302951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78413043 PAW double counting = 61784.92411465 -60164.01728327 entropy T*S EENTRO = 0.00230148 eigenvalues EBANDS = -2447.68755915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99885915 eV energy without entropy = -417.00116062 energy(sigma->0) = -416.99962631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12522 total energy-change (2. order) :-0.2077747E+00 (-0.1254134E-02) number of electron 674.0000013 magnetization 1.3078035 augmentation part 200.1461468 magnetization 1.2265001 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.049724 electrons x Angstroem Tr[quadrupol] -14402.767482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -2.528673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74638E-01 rms(broyden)= 0.74634E-01 rms(prec ) = 0.90617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 22.6644 2.8776 2.8776 2.2097 1.7507 1.7507 1.6411 1.6411 1.2808 1.2808 0.8822 0.8822 0.7147 0.7147 0.6417 0.6417 0.6076 0.6076 0.5474 0.3829 0.3829 0.3710 0.3583 0.1238 0.3032 0.3032 0.2729 0.2482 0.2482 0.2369 0.2369 0.1940 0.1940 0.2066 0.1696 0.1683 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12344204 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399767.01092482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47792453 PAW double counting = 61794.48640399 -60173.64073775 entropy T*S EENTRO = 0.00203719 eigenvalues EBANDS = -2497.19727457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20663385 eV energy without entropy = -417.20867104 energy(sigma->0) = -417.20731291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12358 total energy-change (2. order) :-0.7446581E-01 (-0.1131541E-02) number of electron 674.0000013 magnetization 1.3761715 augmentation part 200.1640829 magnetization 1.2052739 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.047869 electrons x Angstroem Tr[quadrupol] -14400.952671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 4.433885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53919E-01 rms(broyden)= 0.53915E-01 rms(prec ) = 0.56107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 22.5864 3.8522 2.4905 2.4905 1.7582 1.7582 1.5835 1.3378 1.3378 1.1129 1.1129 0.9657 0.7147 0.7147 0.6517 0.6517 0.5961 0.5961 0.5451 0.4601 0.3829 0.3829 0.3525 0.3525 0.1238 0.3080 0.2949 0.2615 0.2482 0.2482 0.2366 0.2366 0.1940 0.1940 0.1696 0.1683 0.1656 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08600515 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399726.34993827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31737559 PAW double counting = 61804.48708814 -60183.69727472 entropy T*S EENTRO = 0.00198020 eigenvalues EBANDS = -2544.67883129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28109966 eV energy without entropy = -417.28307986 energy(sigma->0) = -417.28175972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) : 0.2878175E-01 (-0.5478544E-03) number of electron 674.0000013 magnetization 1.2323541 augmentation part 200.1787664 magnetization 1.0212203 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.159400 electrons x Angstroem Tr[quadrupol] -14399.553953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000743 eV added-field ion interaction 8.106198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58358E-01 rms(broyden)= 0.58355E-01 rms(prec ) = 0.68301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 22.5570 5.6224 2.3500 2.3500 1.7609 1.7609 1.8642 1.3874 1.3874 1.1710 1.1710 0.9284 0.7148 0.7148 0.7230 0.7230 0.5992 0.5992 0.5803 0.5803 0.3829 0.3829 0.1238 0.3793 0.3625 0.3255 0.3039 0.2907 0.2557 0.2482 0.2482 0.2367 0.2367 0.1940 0.1940 0.1656 0.1696 0.1683 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75764255 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399699.70193387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29184531 PAW double counting = 61810.16110366 -60189.40745989 entropy T*S EENTRO = 0.00211956 eigenvalues EBANDS = -2574.90813078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25231791 eV energy without entropy = -417.25443747 energy(sigma->0) = -417.25302443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11901 total energy-change (2. order) :-0.5646646E-01 (-0.6579146E-03) number of electron 674.0000013 magnetization 0.9042527 augmentation part 200.1965800 magnetization 0.6912941 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.256739 electrons x Angstroem Tr[quadrupol] -14397.737182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001928 eV added-field ion interaction 9.226261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51677E-01 rms(broyden)= 0.51675E-01 rms(prec ) = 0.55984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 22.7306 6.9105 2.2878 2.2878 2.2263 1.7535 1.7535 1.4697 1.4697 1.1788 1.1788 0.7147 0.7147 0.8334 0.7781 0.7781 0.6403 0.6403 0.6111 0.6111 0.4947 0.3829 0.3829 0.3588 0.3588 0.1238 0.3046 0.3046 0.2819 0.2482 0.2482 0.2497 0.2366 0.2366 0.1940 0.1940 0.1696 0.1683 0.1656 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87651994 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399665.55951305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15979419 PAW double counting = 61818.82970701 -60198.14430697 entropy T*S EENTRO = 0.00194641 eigenvalues EBANDS = -2610.02542744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30878437 eV energy without entropy = -417.31073079 energy(sigma->0) = -417.30943318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) :-0.1051476E+00 (-0.4501110E-03) number of electron 674.0000013 magnetization 0.4227185 augmentation part 200.2063018 magnetization 0.2557368 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.299214 electrons x Angstroem Tr[quadrupol] -14396.488511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002619 eV added-field ion interaction 8.967181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53809E-01 rms(broyden)= 0.53807E-01 rms(prec ) = 0.59081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 23.1581 8.3647 2.5256 2.5256 2.2627 1.7397 1.7397 1.5695 1.5695 1.2145 1.2145 0.9570 0.9570 0.7147 0.7147 0.7097 0.7097 0.6476 0.5994 0.5994 0.5596 0.3829 0.3829 0.3681 0.3681 0.1238 0.3405 0.3045 0.2977 0.2767 0.2486 0.2476 0.2476 0.2366 0.2366 0.1940 0.1940 0.1696 0.1656 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.61674907 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399642.67018739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00652130 PAW double counting = 61824.76248124 -60204.12914344 entropy T*S EENTRO = 0.00148125 eigenvalues EBANDS = -2632.55432957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41393200 eV energy without entropy = -417.41541325 energy(sigma->0) = -417.41442575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.1235890E+00 (-0.3657360E-03) number of electron 674.0000013 magnetization 0.2751493 augmentation part 200.2046917 magnetization 0.1979086 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.308741 electrons x Angstroem Tr[quadrupol] -14396.308631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002789 eV added-field ion interaction 20.306699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47457E-01 rms(broyden)= 0.47456E-01 rms(prec ) = 0.56709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 23.3500 8.7194 2.7308 2.7308 2.0618 1.7368 1.7368 1.6869 1.6869 1.2205 1.2205 0.9436 0.9436 0.7148 0.7148 0.7577 0.7577 0.6027 0.6027 0.6112 0.6112 0.4822 0.3829 0.3829 0.1238 0.3769 0.3635 0.3349 0.3057 0.2967 0.2723 0.2485 0.2485 0.2450 0.2367 0.2367 0.1940 0.1940 0.1696 0.1683 0.1656 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.95609834 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399632.29757818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86386920 PAW double counting = 61825.08613098 -60204.45690238 entropy T*S EENTRO = 0.00130244 eigenvalues EBANDS = -2654.24293689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53752096 eV energy without entropy = -417.53882340 energy(sigma->0) = -417.53795510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.2558893E-01 (-0.9912847E-04) number of electron 674.0000013 magnetization 0.2241147 augmentation part 200.1990095 magnetization 0.1785348 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.282815 electrons x Angstroem Tr[quadrupol] -14396.581267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002340 eV added-field ion interaction 23.664391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44693E-01 rms(broyden)= 0.44692E-01 rms(prec ) = 0.56399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 23.4116 8.5900 2.8323 2.8323 1.7325 1.7325 1.9327 1.8667 1.8667 1.2637 1.2637 0.9529 0.9529 0.7148 0.7148 0.8092 0.8092 0.6060 0.6060 0.6470 0.6470 0.5542 0.3829 0.3829 0.4153 0.1238 0.3566 0.3566 0.3148 0.3002 0.2970 0.2711 0.2478 0.2478 0.2468 0.2366 0.2366 0.1940 0.1940 0.1696 0.1656 0.1683 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.31423851 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399634.53651383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84749711 PAW double counting = 61822.38786325 -60201.73198962 entropy T*S EENTRO = 0.00133220 eigenvalues EBANDS = -2655.39803305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56310989 eV energy without entropy = -417.56444209 energy(sigma->0) = -417.56355396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.6163579E-02 (-0.7193712E-04) number of electron 674.0000013 magnetization 0.1847598 augmentation part 200.1924323 magnetization 0.1527701 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.254697 electrons x Angstroem Tr[quadrupol] -14396.912306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001898 eV added-field ion interaction 23.591342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32367E-01 rms(broyden)= 0.32367E-01 rms(prec ) = 0.40748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 23.3542 9.1822 2.8888 2.8888 2.2680 2.2680 1.7305 1.7305 1.5928 1.3270 1.3270 1.0630 1.0630 0.8943 0.8943 0.7148 0.7148 0.6609 0.6609 0.6069 0.6069 0.6005 0.5321 0.3829 0.3829 0.3702 0.3702 0.1238 0.3506 0.3062 0.3062 0.2921 0.2697 0.2483 0.2483 0.2452 0.2366 0.2366 0.1940 0.1940 0.1696 0.1683 0.1656 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.24163178 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399641.00306762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86070249 PAW double counting = 61818.77556937 -60198.08926588 entropy T*S EENTRO = 0.00145006 eigenvalues EBANDS = -2648.90878919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56927347 eV energy without entropy = -417.57072353 energy(sigma->0) = -417.56975682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11904 total energy-change (2. order) :-0.3652658E-01 (-0.1664708E-03) number of electron 674.0000013 magnetization 0.0667742 augmentation part 200.1838221 magnetization 0.0410723 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.229146 electrons x Angstroem Tr[quadrupol] -14397.115165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001536 eV added-field ion interaction 22.592047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23093E-01 rms(broyden)= 0.23093E-01 rms(prec ) = 0.27815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 23.5213 8.6569 2.7330 2.2484 2.2484 1.7501 1.7501 1.9843 1.2323 1.2323 0.9525 0.9525 0.6664 0.6664 0.7250 0.7250 0.6023 0.6023 0.6115 0.5683 0.4201 0.1140 0.3655 0.3655 0.3283 0.1653 0.1689 0.1689 0.1682 0.1952 0.1952 0.2959 0.2959 0.2804 0.2804 0.2672 0.2486 0.2447 0.2383 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.24269835 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399646.74984402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84499862 PAW double counting = 61815.47450228 -60194.75794880 entropy T*S EENTRO = 0.00146135 eigenvalues EBANDS = -2642.21416337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60580004 eV energy without entropy = -417.60726140 energy(sigma->0) = -417.60628716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12454 total energy-change (2. order) : 0.1811196E-01 (-0.1902639E-03) number of electron 674.0000013 magnetization 0.0473512 augmentation part 200.1686834 magnetization 0.0529227 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.180654 electrons x Angstroem Tr[quadrupol] -14397.398639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000955 eV added-field ion interaction 11.882107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11371E-01 rms(broyden)= 0.11367E-01 rms(prec ) = 0.12833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 23.4485 9.3227 2.6819 2.4682 2.4682 1.7472 1.7472 1.7008 1.3144 1.3144 0.9393 0.9393 0.8269 0.8269 0.6692 0.6692 0.6868 0.6868 0.5923 0.5406 0.5406 0.1134 0.3837 0.3574 0.3574 0.3253 0.1653 0.1689 0.1689 0.1683 0.1954 0.1954 0.2952 0.2952 0.2863 0.2726 0.2485 0.2485 0.2457 0.2362 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.53333942 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399663.56902783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91027355 PAW double counting = 61807.98798304 -60187.20322239 entropy T*S EENTRO = 0.00171213 eigenvalues EBANDS = -2614.80124155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58768809 eV energy without entropy = -417.58940022 energy(sigma->0) = -417.58825880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10983 total energy-change (2. order) :-0.2726973E-01 (-0.4916101E-04) number of electron 674.0000013 magnetization 0.0507330 augmentation part 200.1677077 magnetization 0.0563030 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.163467 electrons x Angstroem Tr[quadrupol] -14397.287760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000782 eV added-field ion interaction 8.313049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13273E-01 rms(broyden)= 0.13272E-01 rms(prec ) = 0.19555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 23.3755 10.3025 2.6798 2.6798 2.6980 1.7484 1.7484 1.4534 1.4534 1.1757 1.1757 0.9733 0.9733 0.7933 0.6377 0.6377 0.6970 0.6970 0.5815 0.5815 0.5674 0.4358 0.1145 0.3905 0.3536 0.3536 0.1653 0.1689 0.1689 0.1683 0.1953 0.1953 0.3194 0.2960 0.2960 0.2835 0.2725 0.2358 0.2387 0.2460 0.2460 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.96445515 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399664.65664931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88692736 PAW double counting = 61807.37529807 -60186.58624497 entropy T*S EENTRO = 0.00164232 eigenvalues EBANDS = -2610.15288197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61495781 eV energy without entropy = -417.61660013 energy(sigma->0) = -417.61550525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.3697308E-01 (-0.4389548E-04) number of electron 674.0000013 magnetization 0.0482710 augmentation part 200.1675150 magnetization 0.0474385 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.151167 electrons x Angstroem Tr[quadrupol] -14397.477612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000669 eV added-field ion interaction 11.295701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17939E-01 rms(broyden)= 0.17938E-01 rms(prec ) = 0.27017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 23.3839 10.9363 2.7815 2.7815 2.7393 1.7583 1.7583 1.5149 1.5149 1.1718 1.1718 0.9801 0.9801 0.8879 0.6393 0.6393 0.7064 0.7064 0.6660 0.6204 0.5359 0.5359 0.1098 0.3906 0.3658 0.3658 0.3520 0.1653 0.1688 0.1688 0.1683 0.1951 0.1951 0.3129 0.2957 0.2957 0.2867 0.2715 0.2358 0.2381 0.2481 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.94722007 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399665.70795669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85453072 PAW double counting = 61806.38945916 -60185.59779758 entropy T*S EENTRO = 0.00170060 eigenvalues EBANDS = -2612.09158271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65193089 eV energy without entropy = -417.65363149 energy(sigma->0) = -417.65249776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10091 total energy-change (2. order) :-0.2125130E-01 (-0.2002240E-04) number of electron 674.0000013 magnetization 0.0323072 augmentation part 200.1684820 magnetization 0.0277880 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.144856 electrons x Angstroem Tr[quadrupol] -14397.586570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction 12.552906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12516E-01 rms(broyden)= 0.12516E-01 rms(prec ) = 0.18715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 23.4171 11.4330 2.8606 2.8087 2.8087 1.7545 1.7545 1.6565 1.6565 1.2445 1.2445 0.9936 0.9936 0.8424 0.8424 0.7376 0.7376 0.6406 0.6406 0.5686 0.5686 0.5287 0.5287 0.1110 0.3993 0.3609 0.3609 0.1653 0.1688 0.1688 0.1683 0.1953 0.1953 0.3288 0.2985 0.2985 0.3007 0.2802 0.2715 0.2362 0.2378 0.2485 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.20448009 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399666.64249325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83523930 PAW double counting = 61805.74136834 -60184.95261287 entropy T*S EENTRO = 0.00175286 eigenvalues EBANDS = -2612.41341221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67318219 eV energy without entropy = -417.67493506 energy(sigma->0) = -417.67376648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) :-0.1003564E-01 (-0.1159390E-04) number of electron 674.0000013 magnetization -0.0167029 augmentation part 200.1692181 magnetization -0.0204832 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.138689 electrons x Angstroem Tr[quadrupol] -14397.634363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction 12.018495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76011E-02 rms(broyden)= 0.76008E-02 rms(prec ) = 0.10878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 18.8901 8.2960 2.7927 2.7927 2.0732 2.0732 2.3009 1.6819 1.1643 1.1643 1.0197 1.0197 0.8218 0.8218 0.6947 0.6947 0.6248 0.4751 0.4751 0.4597 0.0877 0.4006 0.3734 0.3734 0.3633 0.1652 0.1693 0.1693 0.1683 0.1956 0.3197 0.2199 0.3031 0.2959 0.2848 0.2711 0.2364 0.2498 0.2469 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67011943 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399667.88399208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82636583 PAW double counting = 61805.62359067 -60184.83938905 entropy T*S EENTRO = 0.00179782 eigenvalues EBANDS = -2610.63420599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68321783 eV energy without entropy = -417.68501565 energy(sigma->0) = -417.68381711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8453 total energy-change (2. order) :-0.4270112E-04 (-0.4917489E-05) number of electron 674.0000013 magnetization 0.0045504 augmentation part 200.1704628 magnetization 0.0112141 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.136664 electrons x Angstroem Tr[quadrupol] -14397.723984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction 12.658559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60902E-02 rms(broyden)= 0.60901E-02 rms(prec ) = 0.86623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 18.8109 9.3739 3.1354 2.7418 2.0549 2.0549 2.0541 2.0541 1.2132 1.2132 0.9836 0.9836 0.8163 0.8163 0.7165 0.7165 0.6189 0.4786 0.4786 0.5506 0.0712 0.4641 0.4004 0.3631 0.3631 0.3506 0.1653 0.1682 0.1682 0.1683 0.1956 0.2212 0.3120 0.2978 0.2959 0.2774 0.2705 0.2359 0.2444 0.2480 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.31020010 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399668.32741205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82410716 PAW double counting = 61806.22333173 -60185.44737792 entropy T*S EENTRO = 0.00180188 eigenvalues EBANDS = -2610.82040698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68326054 eV energy without entropy = -417.68506242 energy(sigma->0) = -417.68386116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8158 total energy-change (2. order) :-0.2611886E-02 (-0.4272298E-05) number of electron 674.0000013 magnetization 0.0197254 augmentation part 200.1699666 magnetization 0.0208139 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.132673 electrons x Angstroem Tr[quadrupol] -14397.742925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction 11.893031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25077E-02 rms(broyden)= 0.25071E-02 rms(prec ) = 0.32590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 18.8666 9.9852 3.3204 2.7653 2.0070 2.0070 2.0972 2.0972 1.2258 1.2258 1.0430 1.0430 0.8788 0.8788 0.8243 0.7153 0.7153 0.6250 0.4886 0.4886 0.4810 0.0685 0.4013 0.3671 0.3671 0.3558 0.1653 0.1684 0.1684 0.1682 0.1948 0.2091 0.3254 0.3055 0.2979 0.2914 0.2712 0.2605 0.2374 0.2446 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.54470393 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399669.47353143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82498985 PAW double counting = 61806.65259447 -60185.87758079 entropy T*S EENTRO = 0.00177707 eigenvalues EBANDS = -2608.91132106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68587242 eV energy without entropy = -417.68764949 energy(sigma->0) = -417.68646478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7665 total energy-change (2. order) :-0.7181167E-03 (-0.2945712E-05) number of electron 674.0000013 magnetization 0.0060307 augmentation part 200.1691064 magnetization 0.0039683 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.128391 electrons x Angstroem Tr[quadrupol] -14397.816101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction 11.892238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13402E-02 rms(broyden)= 0.13398E-02 rms(prec ) = 0.14874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 18.8556 10.0904 3.5795 2.7726 2.0109 2.0109 2.0944 2.0944 1.5733 1.1213 1.1213 0.9777 0.9777 0.8337 0.8337 0.7278 0.7278 0.6392 0.5313 0.5313 0.0825 0.4532 0.4532 0.4028 0.3719 0.3719 0.3562 0.1653 0.1688 0.1688 0.1683 0.1949 0.2093 0.3168 0.3072 0.2982 0.2900 0.2712 0.2373 0.2524 0.2498 0.2445 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.54394308 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399670.79787571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82790060 PAW double counting = 61807.13900109 -60186.36370075 entropy T*S EENTRO = 0.00176306 eigenvalues EBANDS = -2607.59011745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68659054 eV energy without entropy = -417.68835360 energy(sigma->0) = -417.68717822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.5059646E-03 (-0.1009187E-05) number of electron 674.0000013 magnetization -0.0111928 augmentation part 200.1691610 magnetization -0.0103749 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.125824 electrons x Angstroem Tr[quadrupol] -14397.863515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction 12.029901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10399E-02 rms(broyden)= 0.10395E-02 rms(prec ) = 0.11518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 18.8695 10.2707 3.7640 2.7699 1.9979 1.9979 2.0976 2.0976 1.7541 1.1204 1.1204 1.0555 1.0555 0.8479 0.8479 0.8113 0.7073 0.7073 0.6158 0.5153 0.4779 0.4779 0.0846 0.4005 0.3706 0.3706 0.3401 0.3401 0.1653 0.1687 0.1687 0.1683 0.1951 0.2102 0.3139 0.2983 0.2920 0.2920 0.2710 0.2373 0.2512 0.2501 0.2452 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.68162508 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399671.40187653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82808969 PAW double counting = 61807.17724856 -60186.40251078 entropy T*S EENTRO = 0.00177529 eigenvalues EBANDS = -2607.12394335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68709650 eV energy without entropy = -417.68887179 energy(sigma->0) = -417.68768827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6829 total energy-change (2. order) :-0.9027112E-03 (-0.9949599E-06) number of electron 674.0000013 magnetization -0.0087708 augmentation part 200.1696083 magnetization -0.0049117 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.124345 electrons x Angstroem Tr[quadrupol] -14397.871290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction 11.888508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10780E-02 rms(broyden)= 0.10777E-02 rms(prec ) = 0.11663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 14.0852 9.0671 3.0693 2.5753 1.9177 1.9177 2.0189 2.0189 1.2068 1.0985 1.0985 0.8928 0.8928 0.8042 0.6788 0.5380 0.5380 0.6089 0.5128 0.5128 0.0612 0.3976 0.3708 0.3561 0.1655 0.1684 0.1684 0.1679 0.2000 0.3216 0.3216 0.3019 0.2901 0.2707 0.2707 0.2347 0.2486 0.2486 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.54024287 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399671.56059790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82690710 PAW double counting = 61807.08990374 -60186.31637498 entropy T*S EENTRO = 0.00176602 eigenvalues EBANDS = -2606.82234160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68799921 eV energy without entropy = -417.68976523 energy(sigma->0) = -417.68858789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5653 total energy-change (2. order) :-0.3945989E-03 (-0.4445912E-06) number of electron 674.0000013 magnetization -0.0010028 augmentation part 200.1695799 magnetization 0.0020103 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.123357 electrons x Angstroem Tr[quadrupol] -14397.859620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction 11.426011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10735E-02 rms(broyden)= 0.10733E-02 rms(prec ) = 0.12981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 14.0436 9.1787 3.1824 2.5625 1.8997 1.8997 2.0634 2.0000 2.0000 1.0840 1.0840 0.8845 0.8845 0.7950 0.6775 0.6570 0.5345 0.5345 0.5470 0.5470 0.0641 0.3993 0.3700 0.3700 0.3581 0.1681 0.1681 0.1680 0.1657 0.1997 0.3186 0.3186 0.3031 0.2899 0.2711 0.2595 0.2347 0.2491 0.2491 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.07775377 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399671.78052360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82721691 PAW double counting = 61807.12268420 -60186.34896167 entropy T*S EENTRO = 0.00176910 eigenvalues EBANDS = -2606.14082807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68839381 eV energy without entropy = -417.69016291 energy(sigma->0) = -417.68898351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5551 total energy-change (2. order) :-0.2891421E-03 (-0.3326083E-06) number of electron 674.0000013 magnetization 0.0014484 augmentation part 200.1694285 magnetization 0.0025907 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.122497 electrons x Angstroem Tr[quadrupol] -14397.850493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 10.980868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73756E-03 rms(broyden)= 0.73719E-03 rms(prec ) = 0.99764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 14.0120 9.2571 3.5719 2.4912 2.4912 1.8968 1.8968 1.9758 1.9758 1.0931 1.0931 0.9102 0.8534 0.8534 0.7950 0.6870 0.6381 0.5361 0.5361 0.5482 0.4964 0.0608 0.3946 0.3714 0.3557 0.1657 0.1679 0.1679 0.1680 0.1988 0.3344 0.3175 0.3018 0.3018 0.2854 0.2711 0.2597 0.2344 0.2489 0.2489 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63261623 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.05699276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82803839 PAW double counting = 61807.18712366 -60186.41285424 entropy T*S EENTRO = 0.00177696 eigenvalues EBANDS = -2605.42088673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68868296 eV energy without entropy = -417.69045992 energy(sigma->0) = -417.68927528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) :-0.1952675E-03 (-0.1699600E-06) number of electron 674.0000013 magnetization 0.0004298 augmentation part 200.1693444 magnetization 0.0008865 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.121798 electrons x Angstroem Tr[quadrupol] -14397.823725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction 10.191385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33566E-03 rms(broyden)= 0.33484E-03 rms(prec ) = 0.41735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 14.0188 9.2308 3.9339 2.5544 2.5544 1.8975 1.8975 1.9511 1.9511 1.1239 1.0760 1.0760 0.8508 0.8508 0.7858 0.6963 0.6602 0.5389 0.5389 0.5663 0.5663 0.0615 0.4531 0.3937 0.3675 0.3555 0.3444 0.1969 0.1680 0.1680 0.1680 0.1657 0.3198 0.2984 0.2984 0.2759 0.2712 0.2572 0.2347 0.2484 0.2484 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84313898 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.30471346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82851859 PAW double counting = 61807.17678586 -60186.40218801 entropy T*S EENTRO = 0.00177389 eigenvalues EBANDS = -2604.38468961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68887822 eV energy without entropy = -417.69065211 energy(sigma->0) = -417.68946952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.1419962E-03 (-0.8813836E-07) number of electron 674.0000013 magnetization -0.0005042 augmentation part 200.1692998 magnetization 0.0000701 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.121039 electrons x Angstroem Tr[quadrupol] -14397.832465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction 10.127818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31856E-03 rms(broyden)= 0.31773E-03 rms(prec ) = 0.42385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 14.0621 9.2047 4.3629 2.5959 2.5959 1.9005 1.9005 1.9147 1.9147 1.6412 1.0867 1.0867 0.8666 0.8666 0.8963 0.7820 0.6860 0.6380 0.5249 0.5249 0.5824 0.0663 0.4646 0.4248 0.3906 0.3706 0.1968 0.1682 0.1682 0.1680 0.1657 0.3528 0.3423 0.3194 0.2978 0.2978 0.2728 0.2715 0.2585 0.2343 0.2482 0.2482 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77957710 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.50419505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82871220 PAW double counting = 61807.13140118 -60186.35667308 entropy T*S EENTRO = 0.00177333 eigenvalues EBANDS = -2604.12211143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68902022 eV energy without entropy = -417.69079355 energy(sigma->0) = -417.68961133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) :-0.1461241E-03 (-0.1287233E-06) number of electron 674.0000013 magnetization -0.0008842 augmentation part 200.1692889 magnetization -0.0003073 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.120280 electrons x Angstroem Tr[quadrupol] -14397.840934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction 10.064343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34337E-03 rms(broyden)= 0.34260E-03 rms(prec ) = 0.48544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 11.4466 4.6035 4.4640 2.3903 2.3903 1.8643 1.5675 1.5675 1.6341 1.5452 1.0861 0.9783 0.9783 0.7486 0.7068 0.6703 0.5024 0.5024 0.5643 0.5643 0.5680 0.0709 0.4215 0.3917 0.3779 0.3535 0.1653 0.1680 0.1701 0.3258 0.2073 0.2944 0.2971 0.2346 0.2346 0.2478 0.2460 0.2716 0.2735 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71610763 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.69952825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82884992 PAW double counting = 61807.07136909 -60186.29665301 entropy T*S EENTRO = 0.00177256 eigenvalues EBANDS = -2603.86357981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68916634 eV energy without entropy = -417.69093891 energy(sigma->0) = -417.68975720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3387 total energy-change (2. order) :-0.5094348E-04 (-0.6609610E-07) number of electron 674.0000013 magnetization -0.0011494 augmentation part 200.1693012 magnetization -0.0006401 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.119910 electrons x Angstroem Tr[quadrupol] -14397.846576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction 10.033406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18892E-03 rms(broyden)= 0.18752E-03 rms(prec ) = 0.24173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 11.5452 4.6005 4.6005 2.4674 2.4674 2.0514 1.6125 1.6125 1.6450 1.4789 1.0831 1.0831 0.9769 0.7551 0.7218 0.7218 0.0682 0.5046 0.5046 0.5622 0.5622 0.5736 0.4634 0.1654 0.1680 0.1700 0.3924 0.3894 0.3628 0.3538 0.3257 0.2053 0.2955 0.2917 0.2348 0.2348 0.2475 0.2461 0.2554 0.2722 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68517259 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.81787630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82896794 PAW double counting = 61807.02793911 -60186.25319649 entropy T*S EENTRO = 0.00177505 eigenvalues EBANDS = -2603.71449471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68921729 eV energy without entropy = -417.69099233 energy(sigma->0) = -417.68980897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2781 total energy-change (2. order) :-0.3226683E-04 (-0.2685333E-07) number of electron 674.0000013 magnetization -0.0006797 augmentation part 200.1693087 magnetization -0.0001683 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.119816 electrons x Angstroem Tr[quadrupol] -14397.848444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 10.025556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14482E-03 rms(broyden)= 0.14298E-03 rms(prec ) = 0.16108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 11.5629 4.7088 4.7088 3.0788 2.2304 2.2304 1.6249 1.6249 1.6553 1.4242 1.2563 1.0333 1.0333 0.7844 0.7608 0.7068 0.6291 0.5105 0.5105 0.5605 0.5605 0.0626 0.4953 0.3992 0.3920 0.3701 0.3535 0.1653 0.1680 0.1699 0.1953 0.3259 0.2164 0.3030 0.2931 0.2800 0.2720 0.2335 0.2576 0.2539 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67732324 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.85630905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82897230 PAW double counting = 61807.01066279 -60186.23592837 entropy T*S EENTRO = 0.00177172 eigenvalues EBANDS = -2603.66823773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68924955 eV energy without entropy = -417.69102127 energy(sigma->0) = -417.68984013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2690 total energy-change (2. order) :-0.2670118E-04 (-0.2227456E-07) number of electron 674.0000013 magnetization -0.0007625 augmentation part 200.1693102 magnetization -0.0004095 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.119802 electrons x Angstroem Tr[quadrupol] -14397.831314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 9.666901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93116E-04 rms(broyden)= 0.90243E-04 rms(prec ) = 0.10241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 11.5659 4.7635 4.7635 3.4526 2.1925 2.1925 1.6789 1.6789 1.6899 1.4459 1.4459 1.0849 0.9325 0.9325 0.0562 0.7641 0.7145 0.6486 0.6486 0.5103 0.5103 0.5596 0.5596 0.4483 0.3993 0.3895 0.1654 0.1722 0.1703 0.1683 0.3583 0.3529 0.3259 0.2123 0.3007 0.2943 0.2758 0.2719 0.2336 0.2566 0.2498 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.31866864 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.88136024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82899464 PAW double counting = 61807.00509647 -60186.23039394 entropy T*S EENTRO = 0.00177505 eigenvalues EBANDS = -2603.28455241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68927625 eV energy without entropy = -417.69105130 energy(sigma->0) = -417.68986794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2478 total energy-change (2. order) :-0.2155583E-04 (-0.1274986E-07) number of electron 674.0000013 magnetization -0.0007542 augmentation part 200.1693154 magnetization -0.0003983 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.120056 electrons x Angstroem Tr[quadrupol] -14397.632351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 5.747198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24940E-03 rms(broyden)= 0.24834E-03 rms(prec ) = 0.35700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 11.5683 4.8423 4.8423 3.9072 2.1899 2.1899 1.7412 1.7412 1.6274 1.5441 1.5441 1.1462 1.0416 0.8943 0.7636 0.7132 0.7132 0.6367 0.6025 0.6025 0.0448 0.4844 0.4844 0.5012 0.4352 0.3894 0.3799 0.1654 0.1679 0.1711 0.1711 0.3538 0.2021 0.3346 0.3261 0.2987 0.2866 0.2757 0.2721 0.2334 0.2566 0.2470 0.2470 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39896382 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.89123600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82897773 PAW double counting = 61807.00475486 -60186.23007477 entropy T*S EENTRO = 0.00177375 eigenvalues EBANDS = -2599.35495274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68929781 eV energy without entropy = -417.69107156 energy(sigma->0) = -417.68988906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.1037110E-04 (-0.9660806E-08) number of electron 674.0000013 magnetization 0.0001476 augmentation part 200.1693062 magnetization 0.0004859 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.119943 electrons x Angstroem Tr[quadrupol] -14397.541661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction 3.952463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69158E-04 rms(broyden)= 0.65217E-04 rms(prec ) = 0.71258E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 11.0394 5.6087 4.0371 3.3631 2.1637 2.1637 1.7069 1.4480 1.4480 1.3172 1.0723 0.9925 0.9925 0.8309 0.7908 0.0254 0.6861 0.6358 0.6127 0.5710 0.4946 0.4332 0.4264 0.3965 0.1658 0.1684 0.1758 0.3668 0.2124 0.3387 0.3354 0.3125 0.2990 0.2387 0.2429 0.2542 0.2542 0.2623 0.2767 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60422941 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.89026084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82895822 PAW double counting = 61807.00458136 -60186.22991944 entropy T*S EENTRO = 0.00177384 eigenvalues EBANDS = -2597.56116626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68930818 eV energy without entropy = -417.69108202 energy(sigma->0) = -417.68989946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.8526309E-05 (-0.9223862E-08) number of electron 674.0000013 magnetization 0.0001476 augmentation part 200.1693062 magnetization 0.0004859 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.119678 electrons x Angstroem Tr[quadrupol] -14397.506451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction 3.229571 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.88134006 Ewald energy TEWEN = 349817.60186222 -Hartree energ DENC = -399672.91073875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82901719 PAW double counting = 61807.00545267 -60186.23078876 entropy T*S EENTRO = 0.00177306 eigenvalues EBANDS = -2596.81786771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68931671 eV energy without entropy = -417.69108977 energy(sigma->0) = -417.68990773 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9542 2 -73.9524 3 -73.9558 4 -73.9483 5 -73.9499 6 -73.9319 7 -73.9499 8 -73.9497 9 -73.9326 10 -73.9476 11 -73.9489 12 -73.9486 13 -73.9329 14 -73.9461 15 -73.9478 16 -73.9318 17 -74.4661 18 -74.4598 19 -74.4698 20 -74.4556 21 -74.4638 22 -74.4571 23 -74.4607 24 -74.4333 25 -74.4659 26 -74.4699 27 -74.4557 28 -74.4384 29 -74.4800 30 -74.4722 31 -74.4337 32 -74.4744 33 -74.4486 34 -74.4371 35 -74.4632 36 -74.4482 37 -74.4433 38 -74.4502 39 -74.4507 40 -74.4439 41 -74.4470 42 -74.4573 43 -74.4544 44 -74.4506 45 -74.4487 46 -74.4543 47 -74.4507 48 -74.4415 49 -73.9977 50 -73.9166 51 -74.2437 52 -73.9255 53 -73.9242 54 -73.9439 55 -73.9191 56 -73.9576 57 -73.9191 58 -73.9227 59 -73.9388 60 -73.9519 61 -73.9533 62 -73.9362 63 -73.9606 64 -73.9519 65 -41.2161 66 -40.9934 67 -39.9685 68 -40.6910 69 -77.8617 70 -77.2233 71 -75.8527 72 -76.1612 73 -94.3790 E-fermi : -0.2803 XC(G=0): -5.1615 alpha+bet : -5.3790 Fermi energy: -0.2802505273 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9001 1.00000 2 -22.3200 1.00000 3 -21.5599 1.00000 4 -20.3227 1.00000 5 -10.3151 1.00000 6 -9.9398 1.00000 7 -9.8972 1.00000 8 -9.5764 1.00000 9 -8.5380 1.00000 10 -8.0671 1.00000 11 -8.0618 1.00000 12 -8.0612 1.00000 13 -8.0586 1.00000 14 -8.0520 1.00000 15 -8.0516 1.00000 16 -7.5311 1.00000 17 -7.4002 1.00000 18 -7.3654 1.00000 19 -7.1410 1.00000 20 -7.1276 1.00000 21 -7.1239 1.00000 22 -7.0306 1.00000 23 -6.9860 1.00000 24 -6.9821 1.00000 25 -6.9810 1.00000 26 -6.9673 1.00000 27 -6.9662 1.00000 28 -6.9643 1.00000 29 -6.9621 1.00000 30 -6.9615 1.00000 31 -6.7345 1.00000 32 -6.5234 1.00000 33 -6.5199 1.00000 34 -6.5102 1.00000 35 -6.2304 1.00000 36 -6.2203 1.00000 37 -6.2185 1.00000 38 -6.2170 1.00000 39 -6.2167 1.00000 40 -6.2154 1.00000 41 -6.2133 1.00000 42 -6.2117 1.00000 43 -6.2101 1.00000 44 -6.2098 1.00000 45 -6.2087 1.00000 46 -6.2060 1.00000 47 -6.2042 1.00000 48 -6.2036 1.00000 49 -6.2004 1.00000 50 -6.1364 1.00000 51 -6.1323 1.00000 52 -6.1176 1.00000 53 -6.1148 1.00000 54 -6.1054 1.00000 55 -6.0651 1.00000 56 -6.0587 1.00000 57 -6.0521 1.00000 58 -6.0513 1.00000 59 -6.0489 1.00000 60 -6.0430 1.00000 61 -5.9084 1.00000 62 -5.8611 1.00000 63 -5.8568 1.00000 64 -5.8561 1.00000 65 -5.8508 1.00000 66 -5.8447 1.00000 67 -5.7680 1.00000 68 -5.7364 1.00000 69 -5.7321 1.00000 70 -5.7308 1.00000 71 -5.7275 1.00000 72 -5.7266 1.00000 73 -5.6810 1.00000 74 -5.3881 1.00000 75 -5.3816 1.00000 76 -5.3788 1.00000 77 -5.3774 1.00000 78 -5.3760 1.00000 79 -5.3741 1.00000 80 -5.3088 1.00000 81 -5.2879 1.00000 82 -5.2835 1.00000 83 -5.2337 1.00000 84 -5.2227 1.00000 85 -5.2203 1.00000 86 -5.2193 1.00000 87 -5.2175 1.00000 88 -5.1976 1.00000 89 -5.1849 1.00000 90 -5.1833 1.00000 91 -5.1810 1.00000 92 -5.1778 1.00000 93 -5.1723 1.00000 94 -5.1693 1.00000 95 -4.9073 1.00000 96 -4.7864 1.00000 97 -4.7731 1.00000 98 -4.7700 1.00000 99 -4.7643 1.00000 100 -4.7612 1.00000 101 -4.7408 1.00000 102 -4.7212 1.00000 103 -4.7209 1.00000 104 -4.7165 1.00000 105 -4.7139 1.00000 106 -4.7108 1.00000 107 -4.7093 1.00000 108 -4.7065 1.00000 109 -4.7028 1.00000 110 -4.7024 1.00000 111 -4.6983 1.00000 112 -4.6915 1.00000 113 -4.6496 1.00000 114 -4.5794 1.00000 115 -4.5744 1.00000 116 -4.5714 1.00000 117 -4.5677 1.00000 118 -4.5663 1.00000 119 -4.5033 1.00000 120 -4.3097 1.00000 121 -4.2945 1.00000 122 -4.2881 1.00000 123 -4.2862 1.00000 124 -4.2786 1.00000 125 -4.2761 1.00000 126 -4.2728 1.00000 127 -4.2696 1.00000 128 -4.2647 1.00000 129 -4.2109 1.00000 130 -4.1911 1.00000 131 -4.1855 1.00000 132 -4.1721 1.00000 133 -4.1389 1.00000 134 -4.1291 1.00000 135 -4.1218 1.00000 136 -4.1191 1.00000 137 -4.1150 1.00000 138 -4.1131 1.00000 139 -4.0807 1.00000 140 -3.9825 1.00000 141 -3.9747 1.00000 142 -3.9692 1.00000 143 -3.9675 1.00000 144 -3.9646 1.00000 145 -3.9576 1.00000 146 -3.9538 1.00000 147 -3.9521 1.00000 148 -3.9390 1.00000 149 -3.8464 1.00000 150 -3.8447 1.00000 151 -3.7466 1.00000 152 -3.7419 1.00000 153 -3.7386 1.00000 154 -3.7357 1.00000 155 -3.7318 1.00000 156 -3.7174 1.00000 157 -3.6602 1.00000 158 -3.6534 1.00000 159 -3.6499 1.00000 160 -3.5086 1.00000 161 -3.4924 1.00000 162 -3.4909 1.00000 163 -3.4892 1.00000 164 -3.4870 1.00000 165 -3.4788 1.00000 166 -3.4165 1.00000 167 -3.4049 1.00000 168 -3.3912 1.00000 169 -3.3895 1.00000 170 -3.3799 1.00000 171 -3.3759 1.00000 172 -3.3701 1.00000 173 -3.3692 1.00000 174 -3.3258 1.00000 175 -3.3220 1.00000 176 -3.3111 1.00000 177 -3.3036 1.00000 178 -3.2985 1.00000 179 -3.2970 1.00000 180 -3.2947 1.00000 181 -3.2931 1.00000 182 -3.2914 1.00000 183 -3.2902 1.00000 184 -3.2872 1.00000 185 -3.2867 1.00000 186 -3.2853 1.00000 187 -3.2818 1.00000 188 -3.2802 1.00000 189 -3.2757 1.00000 190 -3.2728 1.00000 191 -3.2716 1.00000 192 -3.2690 1.00000 193 -3.2579 1.00000 194 -3.2047 1.00000 195 -3.1580 1.00000 196 -3.1576 1.00000 197 -3.1502 1.00000 198 -3.1469 1.00000 199 -3.1445 1.00000 200 -3.1392 1.00000 201 -3.1003 1.00000 202 -3.0969 1.00000 203 -3.0868 1.00000 204 -3.0759 1.00000 205 -3.0746 1.00000 206 -3.0479 1.00000 207 -3.0368 1.00000 208 -2.9991 1.00000 209 -2.9975 1.00000 210 -2.9900 1.00000 211 -2.9706 1.00000 212 -2.9693 1.00000 213 -2.9673 1.00000 214 -2.9525 1.00000 215 -2.9345 1.00000 216 -2.8765 1.00000 217 -2.7015 1.00000 218 -2.5933 1.00000 219 -2.5885 1.00000 220 -2.5852 1.00000 221 -2.5843 1.00000 222 -2.5805 1.00000 223 -2.5744 1.00000 224 -2.5141 1.00000 225 -2.5131 1.00000 226 -2.5101 1.00000 227 -2.5084 1.00000 228 -2.5076 1.00000 229 -2.5046 1.00000 230 -2.4706 1.00000 231 -2.4673 1.00000 232 -2.4624 1.00000 233 -2.4067 1.00000 234 -2.3976 1.00000 235 -2.3734 1.00000 236 -2.3231 1.00000 237 -2.3185 1.00000 238 -2.3125 1.00000 239 -2.3103 1.00000 240 -2.3085 1.00000 241 -2.2962 1.00000 242 -2.2403 1.00000 243 -2.2231 1.00000 244 -2.2183 1.00000 245 -2.2157 1.00000 246 -2.2121 1.00000 247 -2.1218 1.00000 248 -1.9706 1.00000 249 -1.9469 1.00000 250 -1.9395 1.00000 251 -1.9363 1.00000 252 -1.9171 1.00000 253 -1.9159 1.00000 254 -1.9140 1.00000 255 -1.8764 1.00000 256 -1.8634 1.00000 257 -1.8589 1.00000 258 -1.8450 1.00000 259 -1.8346 1.00000 260 -1.8313 1.00000 261 -1.8292 1.00000 262 -1.8265 1.00000 263 -1.8033 1.00000 264 -1.8003 1.00000 265 -1.7983 1.00000 266 -1.7965 1.00000 267 -1.7942 1.00000 268 -1.7886 1.00000 269 -1.6447 1.00000 270 -1.6383 1.00000 271 -1.6368 1.00000 272 -1.6224 1.00000 273 -1.6088 1.00000 274 -1.6063 1.00000 275 -1.5725 1.00000 276 -1.5655 1.00000 277 -1.5566 1.00000 278 -1.5527 1.00000 279 -1.5440 1.00000 280 -1.5252 1.00000 281 -1.5074 1.00000 282 -1.5036 1.00000 283 -1.4984 1.00000 284 -1.4946 1.00000 285 -1.4895 1.00000 286 -1.4827 1.00000 287 -1.4762 1.00000 288 -1.3577 1.00000 289 -1.3560 1.00000 290 -1.3430 1.00000 291 -1.3401 1.00000 292 -1.3365 1.00000 293 -1.3346 1.00000 294 -1.3191 1.00000 295 -1.2436 1.00000 296 -1.2392 1.00000 297 -1.2280 1.00000 298 -1.0501 1.00000 299 -1.0454 1.00000 300 -1.0194 1.00000 301 -0.8506 1.00000 302 -0.8420 1.00000 303 -0.8216 1.00000 304 -0.8169 1.00000 305 -0.8140 1.00000 306 -0.8109 1.00000 307 -0.7638 1.00000 308 -0.7611 1.00000 309 -0.7326 1.00000 310 -0.6259 1.00000 311 -0.6198 1.00000 312 -0.6169 1.00000 313 -0.6099 1.00000 314 -0.6083 1.00000 315 -0.5434 1.00000 316 -0.5107 1.00000 317 -0.5011 1.00000 318 -0.4427 1.00002 319 -0.4190 1.00031 320 -0.4167 1.00039 321 -0.4096 1.00078 322 -0.3113 0.92937 323 -0.3029 0.84319 324 -0.2586 0.16876 325 -0.2559 0.13754 326 -0.2424 0.02194 327 -0.2397 0.00731 328 -0.2375 -0.00273 329 -0.2368 -0.00547 330 -0.2355 -0.01065 331 -0.2325 -0.01981 332 -0.2304 -0.02476 333 -0.2295 -0.02664 334 -0.2272 -0.03040 335 -0.2084 -0.03033 336 -0.1891 -0.01353 337 -0.1865 -0.01170 338 -0.1842 -0.01024 339 -0.0378 -0.00000 340 -0.0290 -0.00000 341 -0.0211 -0.00000 342 -0.0147 -0.00000 343 -0.0101 -0.00000 344 -0.0061 -0.00000 345 -0.0031 -0.00000 346 -0.0025 -0.00000 347 0.0136 -0.00000 348 0.0151 -0.00000 349 0.0185 -0.00000 350 0.0222 -0.00000 351 0.0242 -0.00000 352 0.0271 -0.00000 353 0.1565 -0.00000 354 0.2871 -0.00000 355 0.2912 -0.00000 356 0.2995 -0.00000 357 0.3190 -0.00000 358 0.3198 -0.00000 359 0.3251 -0.00000 360 0.4201 -0.00000 361 0.6593 -0.00000 362 0.6632 -0.00000 363 0.7123 -0.00000 364 1.7608 0.00000 365 1.7752 0.00000 366 1.7770 0.00000 367 1.7792 0.00000 368 1.7818 0.00000 369 1.7826 0.00000 370 1.7838 0.00000 371 2.0546 0.00000 372 2.0669 0.00000 373 2.0918 0.00000 374 2.0998 0.00000 375 2.1065 0.00000 376 2.1111 0.00000 377 2.1207 0.00000 378 2.1311 0.00000 379 2.2671 0.00000 380 2.2996 0.00000 381 2.3032 0.00000 382 2.3139 0.00000 383 2.3195 0.00000 384 2.3272 0.00000 385 2.3606 0.00000 386 2.4490 0.00000 387 2.4556 0.00000 388 2.4871 0.00000 389 2.7892 0.00000 390 2.7954 0.00000 391 2.8022 0.00000 392 3.3959 0.00000 393 3.4208 0.00000 394 3.4254 0.00000 395 3.4327 0.00000 396 3.4501 0.00000 397 3.5295 0.00000 398 4.1328 0.00000 399 4.2265 0.00000 400 4.3016 0.00000 401 4.4018 0.00000 402 4.4225 0.00000 403 4.4969 0.00000 404 4.7158 0.00000 405 5.1196 0.00000 406 5.2036 0.00000 407 5.2378 0.00000 408 5.2601 0.00000 409 5.2788 0.00000 410 5.3021 0.00000 411 5.3223 0.00000 412 5.3777 0.00000 413 5.4855 0.00000 414 5.5639 0.00000 415 5.6493 0.00000 416 5.7228 0.00000 417 5.7848 0.00000 418 5.8122 0.00000 419 5.8365 0.00000 420 5.9115 0.00000 421 5.9503 0.00000 422 5.9820 0.00000 423 6.1142 0.00000 424 6.2276 0.00000 425 6.2953 0.00000 426 6.3271 0.00000 427 6.3563 0.00000 428 6.3882 0.00000 429 6.4194 0.00000 430 6.5309 0.00000 431 6.7011 0.00000 432 6.7988 0.00000 433 6.8101 0.00000 434 6.8526 0.00000 435 6.8745 0.00000 436 6.9753 0.00000 437 7.0173 0.00000 438 7.0845 0.00000 439 7.1051 0.00000 440 7.1210 0.00000 441 7.1612 0.00000 442 7.1731 0.00000 443 7.2474 0.00000 444 7.2879 0.00000 445 7.3423 0.00000 446 7.3728 0.00000 447 7.4403 0.00000 448 7.4942 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3198 1.00000 3 -21.5597 1.00000 4 -20.3226 1.00000 5 -10.3149 1.00000 6 -9.9390 1.00000 7 -9.6550 1.00000 8 -9.5757 1.00000 9 -8.9747 1.00000 10 -8.3672 1.00000 11 -8.3632 1.00000 12 -8.2982 1.00000 13 -7.6745 1.00000 14 -7.5131 1.00000 15 -7.4738 1.00000 16 -7.4625 1.00000 17 -7.3439 1.00000 18 -7.1677 1.00000 19 -7.1494 1.00000 20 -7.1414 1.00000 21 -7.1318 1.00000 22 -7.1236 1.00000 23 -6.9674 1.00000 24 -6.9568 1.00000 25 -6.9012 1.00000 26 -6.8211 1.00000 27 -6.7982 1.00000 28 -6.7925 1.00000 29 -6.7480 1.00000 30 -6.7335 1.00000 31 -6.7200 1.00000 32 -6.6278 1.00000 33 -6.6120 1.00000 34 -6.5877 1.00000 35 -6.5172 1.00000 36 -6.5112 1.00000 37 -6.4999 1.00000 38 -6.4083 1.00000 39 -6.3970 1.00000 40 -6.3926 1.00000 41 -6.3724 1.00000 42 -6.3676 1.00000 43 -6.2657 1.00000 44 -6.2595 1.00000 45 -6.2442 1.00000 46 -6.2057 1.00000 47 -6.1549 1.00000 48 -6.1535 1.00000 49 -6.1327 1.00000 50 -6.1219 1.00000 51 -6.0883 1.00000 52 -6.0856 1.00000 53 -6.0594 1.00000 54 -6.0561 1.00000 55 -6.0345 1.00000 56 -6.0332 1.00000 57 -6.0204 1.00000 58 -6.0062 1.00000 59 -5.9955 1.00000 60 -5.9939 1.00000 61 -5.9869 1.00000 62 -5.9825 1.00000 63 -5.9804 1.00000 64 -5.9781 1.00000 65 -5.9037 1.00000 66 -5.8982 1.00000 67 -5.8429 1.00000 68 -5.8228 1.00000 69 -5.7963 1.00000 70 -5.7587 1.00000 71 -5.7270 1.00000 72 -5.6974 1.00000 73 -5.6491 1.00000 74 -5.6390 1.00000 75 -5.6379 1.00000 76 -5.5929 1.00000 77 -5.5693 1.00000 78 -5.5635 1.00000 79 -5.4447 1.00000 80 -5.4416 1.00000 81 -5.3345 1.00000 82 -5.3272 1.00000 83 -5.2722 1.00000 84 -5.2655 1.00000 85 -5.2380 1.00000 86 -5.2172 1.00000 87 -5.2041 1.00000 88 -5.1194 1.00000 89 -5.1146 1.00000 90 -5.0991 1.00000 91 -5.0938 1.00000 92 -5.0634 1.00000 93 -5.0433 1.00000 94 -5.0343 1.00000 95 -5.0235 1.00000 96 -4.9860 1.00000 97 -4.9361 1.00000 98 -4.9238 1.00000 99 -4.8955 1.00000 100 -4.8642 1.00000 101 -4.8387 1.00000 102 -4.8228 1.00000 103 -4.8130 1.00000 104 -4.7890 1.00000 105 -4.7801 1.00000 106 -4.7564 1.00000 107 -4.7461 1.00000 108 -4.7152 1.00000 109 -4.6662 1.00000 110 -4.6555 1.00000 111 -4.6323 1.00000 112 -4.6101 1.00000 113 -4.5967 1.00000 114 -4.5842 1.00000 115 -4.5450 1.00000 116 -4.5342 1.00000 117 -4.4983 1.00000 118 -4.4082 1.00000 119 -4.4051 1.00000 120 -4.3866 1.00000 121 -4.3674 1.00000 122 -4.3595 1.00000 123 -4.2921 1.00000 124 -4.2858 1.00000 125 -4.2557 1.00000 126 -4.2040 1.00000 127 -4.2001 1.00000 128 -4.1964 1.00000 129 -4.1904 1.00000 130 -4.1682 1.00000 131 -4.1436 1.00000 132 -4.0973 1.00000 133 -4.0926 1.00000 134 -4.0918 1.00000 135 -4.0830 1.00000 136 -4.0737 1.00000 137 -4.0410 1.00000 138 -4.0296 1.00000 139 -4.0171 1.00000 140 -3.9976 1.00000 141 -3.9927 1.00000 142 -3.9674 1.00000 143 -3.9650 1.00000 144 -3.9323 1.00000 145 -3.9101 1.00000 146 -3.8854 1.00000 147 -3.8103 1.00000 148 -3.8000 1.00000 149 -3.7922 1.00000 150 -3.7867 1.00000 151 -3.7767 1.00000 152 -3.7743 1.00000 153 -3.7516 1.00000 154 -3.7137 1.00000 155 -3.7062 1.00000 156 -3.6832 1.00000 157 -3.6610 1.00000 158 -3.6554 1.00000 159 -3.6390 1.00000 160 -3.6317 1.00000 161 -3.5954 1.00000 162 -3.5906 1.00000 163 -3.5854 1.00000 164 -3.5756 1.00000 165 -3.5710 1.00000 166 -3.5609 1.00000 167 -3.5341 1.00000 168 -3.5247 1.00000 169 -3.5220 1.00000 170 -3.4744 1.00000 171 -3.4683 1.00000 172 -3.4540 1.00000 173 -3.4405 1.00000 174 -3.4340 1.00000 175 -3.4234 1.00000 176 -3.4064 1.00000 177 -3.3986 1.00000 178 -3.3892 1.00000 179 -3.3821 1.00000 180 -3.3752 1.00000 181 -3.3270 1.00000 182 -3.3142 1.00000 183 -3.2940 1.00000 184 -3.2819 1.00000 185 -3.2730 1.00000 186 -3.2627 1.00000 187 -3.2574 1.00000 188 -3.2452 1.00000 189 -3.2333 1.00000 190 -3.2288 1.00000 191 -3.2229 1.00000 192 -3.2184 1.00000 193 -3.2048 1.00000 194 -3.1972 1.00000 195 -3.1837 1.00000 196 -3.1767 1.00000 197 -3.1545 1.00000 198 -3.1351 1.00000 199 -3.1205 1.00000 200 -3.0412 1.00000 201 -3.0216 1.00000 202 -3.0008 1.00000 203 -2.9438 1.00000 204 -2.9354 1.00000 205 -2.9221 1.00000 206 -2.9156 1.00000 207 -2.9062 1.00000 208 -2.8896 1.00000 209 -2.8198 1.00000 210 -2.8021 1.00000 211 -2.7981 1.00000 212 -2.7938 1.00000 213 -2.7860 1.00000 214 -2.7037 1.00000 215 -2.6516 1.00000 216 -2.6422 1.00000 217 -2.6345 1.00000 218 -2.6287 1.00000 219 -2.6069 1.00000 220 -2.5927 1.00000 221 -2.4790 1.00000 222 -2.4691 1.00000 223 -2.4647 1.00000 224 -2.4599 1.00000 225 -2.4530 1.00000 226 -2.4502 1.00000 227 -2.4456 1.00000 228 -2.4401 1.00000 229 -2.4333 1.00000 230 -2.4312 1.00000 231 -2.4231 1.00000 232 -2.3914 1.00000 233 -2.3700 1.00000 234 -2.3613 1.00000 235 -2.3492 1.00000 236 -2.3433 1.00000 237 -2.2648 1.00000 238 -2.2598 1.00000 239 -2.2487 1.00000 240 -2.2398 1.00000 241 -2.2074 1.00000 242 -2.1899 1.00000 243 -2.1839 1.00000 244 -2.1285 1.00000 245 -2.0769 1.00000 246 -2.0531 1.00000 247 -2.0495 1.00000 248 -2.0163 1.00000 249 -2.0083 1.00000 250 -1.9890 1.00000 251 -1.9781 1.00000 252 -1.9549 1.00000 253 -1.8942 1.00000 254 -1.8804 1.00000 255 -1.8684 1.00000 256 -1.8531 1.00000 257 -1.8008 1.00000 258 -1.7919 1.00000 259 -1.7090 1.00000 260 -1.6843 1.00000 261 -1.6783 1.00000 262 -1.6690 1.00000 263 -1.6609 1.00000 264 -1.6483 1.00000 265 -1.6422 1.00000 266 -1.6045 1.00000 267 -1.5989 1.00000 268 -1.5112 1.00000 269 -1.5013 1.00000 270 -1.4818 1.00000 271 -1.4810 1.00000 272 -1.4739 1.00000 273 -1.4579 1.00000 274 -1.4246 1.00000 275 -1.4183 1.00000 276 -1.3974 1.00000 277 -1.3921 1.00000 278 -1.3871 1.00000 279 -1.3822 1.00000 280 -1.3779 1.00000 281 -1.3566 1.00000 282 -1.3426 1.00000 283 -1.3357 1.00000 284 -1.3134 1.00000 285 -1.2893 1.00000 286 -1.2812 1.00000 287 -1.2647 1.00000 288 -1.2322 1.00000 289 -1.2155 1.00000 290 -1.1886 1.00000 291 -1.1841 1.00000 292 -1.1373 1.00000 293 -1.1267 1.00000 294 -1.1247 1.00000 295 -1.1214 1.00000 296 -1.1023 1.00000 297 -1.0704 1.00000 298 -0.9673 1.00000 299 -0.9542 1.00000 300 -0.9317 1.00000 301 -0.9146 1.00000 302 -0.9030 1.00000 303 -0.8977 1.00000 304 -0.8788 1.00000 305 -0.8534 1.00000 306 -0.8349 1.00000 307 -0.7948 1.00000 308 -0.7855 1.00000 309 -0.7680 1.00000 310 -0.7277 1.00000 311 -0.7166 1.00000 312 -0.7142 1.00000 313 -0.6948 1.00000 314 -0.6646 1.00000 315 -0.6481 1.00000 316 -0.6458 1.00000 317 -0.6013 1.00000 318 -0.5953 1.00000 319 -0.5873 1.00000 320 -0.5788 1.00000 321 -0.5363 1.00000 322 -0.5310 1.00000 323 -0.4980 1.00000 324 -0.4875 1.00000 325 -0.4709 1.00000 326 -0.4657 1.00000 327 -0.4599 1.00000 328 -0.4546 1.00000 329 -0.4476 1.00001 330 -0.4193 1.00030 331 -0.4153 1.00045 332 -0.4053 1.00115 333 -0.4030 1.00142 334 -0.3886 1.00449 335 -0.3858 1.00549 336 -0.3373 1.03427 337 -0.2999 0.80548 338 -0.2763 0.43347 339 -0.2683 0.30374 340 -0.2551 0.12823 341 -0.2167 -0.03515 342 -0.2103 -0.03180 343 -0.2043 -0.02682 344 -0.2027 -0.02531 345 -0.1952 -0.01852 346 -0.1904 -0.01458 347 -0.1702 -0.00395 348 -0.1692 -0.00368 349 -0.0473 -0.00000 350 -0.0155 -0.00000 351 -0.0139 -0.00000 352 0.0251 -0.00000 353 0.0341 -0.00000 354 0.0512 -0.00000 355 0.0602 -0.00000 356 0.0636 -0.00000 357 0.2589 -0.00000 358 0.3716 -0.00000 359 0.3895 -0.00000 360 0.3913 -0.00000 361 0.4956 -0.00000 362 0.5414 -0.00000 363 0.5653 -0.00000 364 0.5730 -0.00000 365 0.6647 -0.00000 366 1.2027 0.00000 367 1.3201 0.00000 368 1.3280 0.00000 369 1.3938 0.00000 370 1.5034 0.00000 371 1.5966 0.00000 372 1.6434 0.00000 373 1.6950 0.00000 374 1.6971 0.00000 375 1.7587 0.00000 376 1.8339 0.00000 377 1.9466 0.00000 378 2.0171 0.00000 379 2.0296 0.00000 380 2.1982 0.00000 381 2.2104 0.00000 382 2.6739 0.00000 383 2.6961 0.00000 384 2.7147 0.00000 385 2.7453 0.00000 386 2.8944 0.00000 387 3.0192 0.00000 388 3.2401 0.00000 389 3.2417 0.00000 390 3.2756 0.00000 391 3.3003 0.00000 392 3.7019 0.00000 393 3.7398 0.00000 394 3.8272 0.00000 395 3.8963 0.00000 396 3.9703 0.00000 397 4.0164 0.00000 398 4.0453 0.00000 399 4.1650 0.00000 400 4.1845 0.00000 401 4.6415 0.00000 402 4.9435 0.00000 403 4.9736 0.00000 404 4.9877 0.00000 405 5.1210 0.00000 406 5.1557 0.00000 407 5.2045 0.00000 408 5.2983 0.00000 409 5.3378 0.00000 410 5.3675 0.00000 411 5.3930 0.00000 412 5.4637 0.00000 413 5.6308 0.00000 414 5.6556 0.00000 415 5.6779 0.00000 416 5.7231 0.00000 417 5.8446 0.00000 418 5.8532 0.00000 419 5.8870 0.00000 420 5.9071 0.00000 421 5.9123 0.00000 422 5.9196 0.00000 423 5.9390 0.00000 424 5.9801 0.00000 425 6.0331 0.00000 426 6.0660 0.00000 427 6.1731 0.00000 428 6.2364 0.00000 429 6.3797 0.00000 430 6.4294 0.00000 431 6.4511 0.00000 432 6.5050 0.00000 433 6.6034 0.00000 434 6.6419 0.00000 435 6.6761 0.00000 436 6.6985 0.00000 437 6.7181 0.00000 438 6.7419 0.00000 439 6.7603 0.00000 440 6.8238 0.00000 441 6.8398 0.00000 442 6.8858 0.00000 443 6.9191 0.00000 444 6.9554 0.00000 445 6.9921 0.00000 446 7.1982 0.00000 447 7.2426 0.00000 448 7.3150 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3199 1.00000 3 -21.5598 1.00000 4 -20.3227 1.00000 5 -10.3149 1.00000 6 -9.9390 1.00000 7 -9.6547 1.00000 8 -9.5758 1.00000 9 -8.9750 1.00000 10 -8.3674 1.00000 11 -8.3626 1.00000 12 -8.2982 1.00000 13 -7.6721 1.00000 14 -7.5178 1.00000 15 -7.4727 1.00000 16 -7.4631 1.00000 17 -7.3463 1.00000 18 -7.1683 1.00000 19 -7.1486 1.00000 20 -7.1418 1.00000 21 -7.1312 1.00000 22 -7.1218 1.00000 23 -6.9647 1.00000 24 -6.9562 1.00000 25 -6.9011 1.00000 26 -6.8216 1.00000 27 -6.7975 1.00000 28 -6.7926 1.00000 29 -6.7483 1.00000 30 -6.7330 1.00000 31 -6.7202 1.00000 32 -6.6283 1.00000 33 -6.6134 1.00000 34 -6.5883 1.00000 35 -6.5176 1.00000 36 -6.5116 1.00000 37 -6.5025 1.00000 38 -6.4093 1.00000 39 -6.3972 1.00000 40 -6.3918 1.00000 41 -6.3728 1.00000 42 -6.3664 1.00000 43 -6.2673 1.00000 44 -6.2593 1.00000 45 -6.2447 1.00000 46 -6.2052 1.00000 47 -6.1534 1.00000 48 -6.1504 1.00000 49 -6.1325 1.00000 50 -6.1209 1.00000 51 -6.0885 1.00000 52 -6.0862 1.00000 53 -6.0580 1.00000 54 -6.0573 1.00000 55 -6.0351 1.00000 56 -6.0334 1.00000 57 -6.0204 1.00000 58 -6.0073 1.00000 59 -5.9934 1.00000 60 -5.9916 1.00000 61 -5.9852 1.00000 62 -5.9831 1.00000 63 -5.9794 1.00000 64 -5.9751 1.00000 65 -5.9056 1.00000 66 -5.8970 1.00000 67 -5.8468 1.00000 68 -5.8234 1.00000 69 -5.7985 1.00000 70 -5.7586 1.00000 71 -5.7263 1.00000 72 -5.6972 1.00000 73 -5.6488 1.00000 74 -5.6383 1.00000 75 -5.6361 1.00000 76 -5.5914 1.00000 77 -5.5706 1.00000 78 -5.5645 1.00000 79 -5.4460 1.00000 80 -5.4422 1.00000 81 -5.3332 1.00000 82 -5.3291 1.00000 83 -5.2693 1.00000 84 -5.2648 1.00000 85 -5.2326 1.00000 86 -5.2172 1.00000 87 -5.2117 1.00000 88 -5.1206 1.00000 89 -5.1149 1.00000 90 -5.1008 1.00000 91 -5.0937 1.00000 92 -5.0530 1.00000 93 -5.0443 1.00000 94 -5.0246 1.00000 95 -5.0226 1.00000 96 -5.0082 1.00000 97 -4.9293 1.00000 98 -4.9231 1.00000 99 -4.8871 1.00000 100 -4.8651 1.00000 101 -4.8531 1.00000 102 -4.8252 1.00000 103 -4.8094 1.00000 104 -4.7862 1.00000 105 -4.7827 1.00000 106 -4.7654 1.00000 107 -4.7469 1.00000 108 -4.6946 1.00000 109 -4.6627 1.00000 110 -4.6577 1.00000 111 -4.6327 1.00000 112 -4.6216 1.00000 113 -4.6005 1.00000 114 -4.5815 1.00000 115 -4.5466 1.00000 116 -4.5362 1.00000 117 -4.4993 1.00000 118 -4.4093 1.00000 119 -4.4050 1.00000 120 -4.3937 1.00000 121 -4.3679 1.00000 122 -4.3541 1.00000 123 -4.2949 1.00000 124 -4.2810 1.00000 125 -4.2492 1.00000 126 -4.2051 1.00000 127 -4.1985 1.00000 128 -4.1943 1.00000 129 -4.1765 1.00000 130 -4.1665 1.00000 131 -4.1553 1.00000 132 -4.0976 1.00000 133 -4.0925 1.00000 134 -4.0916 1.00000 135 -4.0870 1.00000 136 -4.0722 1.00000 137 -4.0372 1.00000 138 -4.0299 1.00000 139 -4.0165 1.00000 140 -4.0032 1.00000 141 -3.9876 1.00000 142 -3.9696 1.00000 143 -3.9600 1.00000 144 -3.9225 1.00000 145 -3.9051 1.00000 146 -3.8969 1.00000 147 -3.8078 1.00000 148 -3.8006 1.00000 149 -3.7903 1.00000 150 -3.7865 1.00000 151 -3.7772 1.00000 152 -3.7752 1.00000 153 -3.7496 1.00000 154 -3.7116 1.00000 155 -3.7066 1.00000 156 -3.6846 1.00000 157 -3.6615 1.00000 158 -3.6570 1.00000 159 -3.6387 1.00000 160 -3.6321 1.00000 161 -3.5988 1.00000 162 -3.5924 1.00000 163 -3.5866 1.00000 164 -3.5764 1.00000 165 -3.5719 1.00000 166 -3.5615 1.00000 167 -3.5393 1.00000 168 -3.5322 1.00000 169 -3.5229 1.00000 170 -3.4747 1.00000 171 -3.4693 1.00000 172 -3.4495 1.00000 173 -3.4430 1.00000 174 -3.4354 1.00000 175 -3.4266 1.00000 176 -3.4080 1.00000 177 -3.4055 1.00000 178 -3.3903 1.00000 179 -3.3837 1.00000 180 -3.3774 1.00000 181 -3.3246 1.00000 182 -3.3130 1.00000 183 -3.2949 1.00000 184 -3.2797 1.00000 185 -3.2750 1.00000 186 -3.2625 1.00000 187 -3.2539 1.00000 188 -3.2455 1.00000 189 -3.2308 1.00000 190 -3.2267 1.00000 191 -3.2222 1.00000 192 -3.2125 1.00000 193 -3.2039 1.00000 194 -3.1941 1.00000 195 -3.1889 1.00000 196 -3.1769 1.00000 197 -3.1550 1.00000 198 -3.1361 1.00000 199 -3.1200 1.00000 200 -3.0358 1.00000 201 -3.0189 1.00000 202 -3.0122 1.00000 203 -2.9456 1.00000 204 -2.9330 1.00000 205 -2.9271 1.00000 206 -2.9123 1.00000 207 -2.9082 1.00000 208 -2.8791 1.00000 209 -2.8192 1.00000 210 -2.7996 1.00000 211 -2.7962 1.00000 212 -2.7918 1.00000 213 -2.7855 1.00000 214 -2.7042 1.00000 215 -2.6523 1.00000 216 -2.6421 1.00000 217 -2.6339 1.00000 218 -2.6311 1.00000 219 -2.6155 1.00000 220 -2.5920 1.00000 221 -2.4769 1.00000 222 -2.4723 1.00000 223 -2.4665 1.00000 224 -2.4605 1.00000 225 -2.4530 1.00000 226 -2.4503 1.00000 227 -2.4449 1.00000 228 -2.4430 1.00000 229 -2.4397 1.00000 230 -2.4322 1.00000 231 -2.4157 1.00000 232 -2.3930 1.00000 233 -2.3721 1.00000 234 -2.3583 1.00000 235 -2.3493 1.00000 236 -2.3415 1.00000 237 -2.2602 1.00000 238 -2.2546 1.00000 239 -2.2523 1.00000 240 -2.2490 1.00000 241 -2.2042 1.00000 242 -2.1886 1.00000 243 -2.1751 1.00000 244 -2.1226 1.00000 245 -2.0780 1.00000 246 -2.0592 1.00000 247 -2.0514 1.00000 248 -2.0118 1.00000 249 -2.0081 1.00000 250 -1.9859 1.00000 251 -1.9802 1.00000 252 -1.9535 1.00000 253 -1.8915 1.00000 254 -1.8853 1.00000 255 -1.8709 1.00000 256 -1.8533 1.00000 257 -1.7974 1.00000 258 -1.7927 1.00000 259 -1.7049 1.00000 260 -1.6907 1.00000 261 -1.6796 1.00000 262 -1.6666 1.00000 263 -1.6580 1.00000 264 -1.6466 1.00000 265 -1.6428 1.00000 266 -1.6052 1.00000 267 -1.5996 1.00000 268 -1.5126 1.00000 269 -1.4988 1.00000 270 -1.4830 1.00000 271 -1.4799 1.00000 272 -1.4732 1.00000 273 -1.4606 1.00000 274 -1.4236 1.00000 275 -1.4181 1.00000 276 -1.4007 1.00000 277 -1.3945 1.00000 278 -1.3865 1.00000 279 -1.3803 1.00000 280 -1.3770 1.00000 281 -1.3572 1.00000 282 -1.3429 1.00000 283 -1.3394 1.00000 284 -1.3122 1.00000 285 -1.2897 1.00000 286 -1.2802 1.00000 287 -1.2673 1.00000 288 -1.2344 1.00000 289 -1.2092 1.00000 290 -1.1883 1.00000 291 -1.1846 1.00000 292 -1.1364 1.00000 293 -1.1268 1.00000 294 -1.1235 1.00000 295 -1.1207 1.00000 296 -1.1027 1.00000 297 -1.0732 1.00000 298 -0.9677 1.00000 299 -0.9544 1.00000 300 -0.9278 1.00000 301 -0.9151 1.00000 302 -0.9008 1.00000 303 -0.8990 1.00000 304 -0.8805 1.00000 305 -0.8549 1.00000 306 -0.8330 1.00000 307 -0.7992 1.00000 308 -0.7870 1.00000 309 -0.7673 1.00000 310 -0.7285 1.00000 311 -0.7152 1.00000 312 -0.7146 1.00000 313 -0.6935 1.00000 314 -0.6653 1.00000 315 -0.6491 1.00000 316 -0.6434 1.00000 317 -0.5999 1.00000 318 -0.5954 1.00000 319 -0.5874 1.00000 320 -0.5813 1.00000 321 -0.5366 1.00000 322 -0.5304 1.00000 323 -0.4968 1.00000 324 -0.4921 1.00000 325 -0.4703 1.00000 326 -0.4662 1.00000 327 -0.4595 1.00000 328 -0.4544 1.00000 329 -0.4483 1.00001 330 -0.4179 1.00035 331 -0.4142 1.00050 332 -0.4060 1.00108 333 -0.4038 1.00132 334 -0.3872 1.00497 335 -0.3823 1.00700 336 -0.3357 1.03304 337 -0.2976 0.77542 338 -0.2739 0.39373 339 -0.2665 0.27739 340 -0.2532 0.10812 341 -0.2155 -0.03478 342 -0.2096 -0.03128 343 -0.2033 -0.02589 344 -0.2011 -0.02383 345 -0.1962 -0.01940 346 -0.1909 -0.01490 347 -0.1711 -0.00423 348 -0.1684 -0.00346 349 -0.0469 -0.00000 350 -0.0156 -0.00000 351 -0.0153 -0.00000 352 0.0229 -0.00000 353 0.0326 -0.00000 354 0.0496 -0.00000 355 0.0598 -0.00000 356 0.0632 -0.00000 357 0.2622 -0.00000 358 0.3720 -0.00000 359 0.3888 -0.00000 360 0.3915 -0.00000 361 0.4938 -0.00000 362 0.5422 -0.00000 363 0.5645 -0.00000 364 0.5757 -0.00000 365 0.6666 -0.00000 366 1.2002 0.00000 367 1.3203 0.00000 368 1.3285 0.00000 369 1.3993 0.00000 370 1.4985 0.00000 371 1.5958 0.00000 372 1.6379 0.00000 373 1.6952 0.00000 374 1.6970 0.00000 375 1.7594 0.00000 376 1.8340 0.00000 377 1.9488 0.00000 378 2.0188 0.00000 379 2.0255 0.00000 380 2.2003 0.00000 381 2.2062 0.00000 382 2.6746 0.00000 383 2.7003 0.00000 384 2.7067 0.00000 385 2.7498 0.00000 386 2.9008 0.00000 387 2.9990 0.00000 388 3.2406 0.00000 389 3.2421 0.00000 390 3.2758 0.00000 391 3.3012 0.00000 392 3.6957 0.00000 393 3.7390 0.00000 394 3.8575 0.00000 395 3.8911 0.00000 396 3.9552 0.00000 397 4.0162 0.00000 398 4.0602 0.00000 399 4.1672 0.00000 400 4.1813 0.00000 401 4.6107 0.00000 402 4.9674 0.00000 403 4.9736 0.00000 404 5.0134 0.00000 405 5.0817 0.00000 406 5.1554 0.00000 407 5.1813 0.00000 408 5.3157 0.00000 409 5.3588 0.00000 410 5.3804 0.00000 411 5.4158 0.00000 412 5.4627 0.00000 413 5.6134 0.00000 414 5.6594 0.00000 415 5.6999 0.00000 416 5.7460 0.00000 417 5.8221 0.00000 418 5.8585 0.00000 419 5.9023 0.00000 420 5.9045 0.00000 421 5.9126 0.00000 422 5.9247 0.00000 423 5.9620 0.00000 424 5.9830 0.00000 425 6.0025 0.00000 426 6.0527 0.00000 427 6.1182 0.00000 428 6.2210 0.00000 429 6.3498 0.00000 430 6.4218 0.00000 431 6.4652 0.00000 432 6.4975 0.00000 433 6.5659 0.00000 434 6.6527 0.00000 435 6.6779 0.00000 436 6.6874 0.00000 437 6.7163 0.00000 438 6.7530 0.00000 439 6.7756 0.00000 440 6.8097 0.00000 441 6.8340 0.00000 442 6.8735 0.00000 443 6.9528 0.00000 444 6.9877 0.00000 445 7.0209 0.00000 446 7.1116 0.00000 447 7.2170 0.00000 448 7.2561 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3198 1.00000 3 -21.5598 1.00000 4 -20.3227 1.00000 5 -10.3150 1.00000 6 -9.9391 1.00000 7 -9.6549 1.00000 8 -9.5758 1.00000 9 -8.9754 1.00000 10 -8.3648 1.00000 11 -8.3634 1.00000 12 -8.2986 1.00000 13 -7.6770 1.00000 14 -7.5081 1.00000 15 -7.4747 1.00000 16 -7.4616 1.00000 17 -7.3458 1.00000 18 -7.1675 1.00000 19 -7.1527 1.00000 20 -7.1408 1.00000 21 -7.1366 1.00000 22 -7.1222 1.00000 23 -6.9704 1.00000 24 -6.9536 1.00000 25 -6.9013 1.00000 26 -6.8197 1.00000 27 -6.7971 1.00000 28 -6.7937 1.00000 29 -6.7500 1.00000 30 -6.7317 1.00000 31 -6.7167 1.00000 32 -6.6289 1.00000 33 -6.6162 1.00000 34 -6.5860 1.00000 35 -6.5153 1.00000 36 -6.5114 1.00000 37 -6.5005 1.00000 38 -6.4052 1.00000 39 -6.3969 1.00000 40 -6.3948 1.00000 41 -6.3736 1.00000 42 -6.3714 1.00000 43 -6.2640 1.00000 44 -6.2624 1.00000 45 -6.2436 1.00000 46 -6.2040 1.00000 47 -6.1571 1.00000 48 -6.1503 1.00000 49 -6.1326 1.00000 50 -6.1208 1.00000 51 -6.0845 1.00000 52 -6.0800 1.00000 53 -6.0574 1.00000 54 -6.0550 1.00000 55 -6.0346 1.00000 56 -6.0342 1.00000 57 -6.0124 1.00000 58 -6.0087 1.00000 59 -5.9993 1.00000 60 -5.9928 1.00000 61 -5.9876 1.00000 62 -5.9815 1.00000 63 -5.9794 1.00000 64 -5.9775 1.00000 65 -5.9027 1.00000 66 -5.8996 1.00000 67 -5.8436 1.00000 68 -5.8221 1.00000 69 -5.8007 1.00000 70 -5.7612 1.00000 71 -5.7276 1.00000 72 -5.6938 1.00000 73 -5.6482 1.00000 74 -5.6390 1.00000 75 -5.6361 1.00000 76 -5.5896 1.00000 77 -5.5722 1.00000 78 -5.5659 1.00000 79 -5.4425 1.00000 80 -5.4408 1.00000 81 -5.3330 1.00000 82 -5.3273 1.00000 83 -5.2827 1.00000 84 -5.2690 1.00000 85 -5.2339 1.00000 86 -5.2177 1.00000 87 -5.2045 1.00000 88 -5.1247 1.00000 89 -5.1145 1.00000 90 -5.1023 1.00000 91 -5.0972 1.00000 92 -5.0583 1.00000 93 -5.0463 1.00000 94 -5.0301 1.00000 95 -5.0210 1.00000 96 -4.9864 1.00000 97 -4.9458 1.00000 98 -4.9259 1.00000 99 -4.8918 1.00000 100 -4.8657 1.00000 101 -4.8247 1.00000 102 -4.8177 1.00000 103 -4.8090 1.00000 104 -4.7850 1.00000 105 -4.7810 1.00000 106 -4.7561 1.00000 107 -4.7467 1.00000 108 -4.7147 1.00000 109 -4.6651 1.00000 110 -4.6551 1.00000 111 -4.6339 1.00000 112 -4.6309 1.00000 113 -4.6001 1.00000 114 -4.5817 1.00000 115 -4.5469 1.00000 116 -4.5308 1.00000 117 -4.4924 1.00000 118 -4.4141 1.00000 119 -4.4073 1.00000 120 -4.4021 1.00000 121 -4.3658 1.00000 122 -4.3538 1.00000 123 -4.2945 1.00000 124 -4.2785 1.00000 125 -4.2385 1.00000 126 -4.2062 1.00000 127 -4.1956 1.00000 128 -4.1921 1.00000 129 -4.1791 1.00000 130 -4.1683 1.00000 131 -4.1528 1.00000 132 -4.0953 1.00000 133 -4.0926 1.00000 134 -4.0861 1.00000 135 -4.0820 1.00000 136 -4.0750 1.00000 137 -4.0287 1.00000 138 -4.0265 1.00000 139 -4.0214 1.00000 140 -4.0051 1.00000 141 -3.9929 1.00000 142 -3.9731 1.00000 143 -3.9681 1.00000 144 -3.9331 1.00000 145 -3.9138 1.00000 146 -3.8922 1.00000 147 -3.8085 1.00000 148 -3.7971 1.00000 149 -3.7913 1.00000 150 -3.7851 1.00000 151 -3.7758 1.00000 152 -3.7727 1.00000 153 -3.7499 1.00000 154 -3.7058 1.00000 155 -3.7037 1.00000 156 -3.6838 1.00000 157 -3.6656 1.00000 158 -3.6619 1.00000 159 -3.6390 1.00000 160 -3.6292 1.00000 161 -3.6030 1.00000 162 -3.5944 1.00000 163 -3.5897 1.00000 164 -3.5783 1.00000 165 -3.5727 1.00000 166 -3.5656 1.00000 167 -3.5469 1.00000 168 -3.5346 1.00000 169 -3.5231 1.00000 170 -3.4775 1.00000 171 -3.4727 1.00000 172 -3.4532 1.00000 173 -3.4427 1.00000 174 -3.4346 1.00000 175 -3.4242 1.00000 176 -3.4130 1.00000 177 -3.4070 1.00000 178 -3.3932 1.00000 179 -3.3839 1.00000 180 -3.3764 1.00000 181 -3.3252 1.00000 182 -3.3160 1.00000 183 -3.2959 1.00000 184 -3.2760 1.00000 185 -3.2717 1.00000 186 -3.2619 1.00000 187 -3.2540 1.00000 188 -3.2360 1.00000 189 -3.2318 1.00000 190 -3.2254 1.00000 191 -3.2153 1.00000 192 -3.2100 1.00000 193 -3.2013 1.00000 194 -3.1931 1.00000 195 -3.1827 1.00000 196 -3.1708 1.00000 197 -3.1547 1.00000 198 -3.1439 1.00000 199 -3.1198 1.00000 200 -3.0257 1.00000 201 -3.0239 1.00000 202 -3.0074 1.00000 203 -2.9440 1.00000 204 -2.9370 1.00000 205 -2.9283 1.00000 206 -2.9108 1.00000 207 -2.9033 1.00000 208 -2.8898 1.00000 209 -2.8209 1.00000 210 -2.8033 1.00000 211 -2.7986 1.00000 212 -2.7965 1.00000 213 -2.7837 1.00000 214 -2.7044 1.00000 215 -2.6517 1.00000 216 -2.6466 1.00000 217 -2.6336 1.00000 218 -2.6283 1.00000 219 -2.6213 1.00000 220 -2.5807 1.00000 221 -2.4823 1.00000 222 -2.4724 1.00000 223 -2.4626 1.00000 224 -2.4565 1.00000 225 -2.4516 1.00000 226 -2.4485 1.00000 227 -2.4464 1.00000 228 -2.4434 1.00000 229 -2.4376 1.00000 230 -2.4332 1.00000 231 -2.4118 1.00000 232 -2.3936 1.00000 233 -2.3680 1.00000 234 -2.3582 1.00000 235 -2.3476 1.00000 236 -2.3404 1.00000 237 -2.2640 1.00000 238 -2.2578 1.00000 239 -2.2501 1.00000 240 -2.2477 1.00000 241 -2.2051 1.00000 242 -2.1837 1.00000 243 -2.1775 1.00000 244 -2.1261 1.00000 245 -2.0792 1.00000 246 -2.0570 1.00000 247 -2.0470 1.00000 248 -2.0107 1.00000 249 -2.0033 1.00000 250 -1.9889 1.00000 251 -1.9772 1.00000 252 -1.9611 1.00000 253 -1.8911 1.00000 254 -1.8840 1.00000 255 -1.8652 1.00000 256 -1.8597 1.00000 257 -1.7973 1.00000 258 -1.7896 1.00000 259 -1.7069 1.00000 260 -1.6900 1.00000 261 -1.6836 1.00000 262 -1.6653 1.00000 263 -1.6598 1.00000 264 -1.6457 1.00000 265 -1.6417 1.00000 266 -1.6064 1.00000 267 -1.5999 1.00000 268 -1.5091 1.00000 269 -1.5011 1.00000 270 -1.4875 1.00000 271 -1.4795 1.00000 272 -1.4754 1.00000 273 -1.4645 1.00000 274 -1.4213 1.00000 275 -1.4162 1.00000 276 -1.4002 1.00000 277 -1.3885 1.00000 278 -1.3868 1.00000 279 -1.3804 1.00000 280 -1.3757 1.00000 281 -1.3530 1.00000 282 -1.3443 1.00000 283 -1.3398 1.00000 284 -1.3120 1.00000 285 -1.2899 1.00000 286 -1.2790 1.00000 287 -1.2668 1.00000 288 -1.2347 1.00000 289 -1.2173 1.00000 290 -1.1875 1.00000 291 -1.1852 1.00000 292 -1.1363 1.00000 293 -1.1266 1.00000 294 -1.1225 1.00000 295 -1.1196 1.00000 296 -1.1026 1.00000 297 -1.0715 1.00000 298 -0.9668 1.00000 299 -0.9552 1.00000 300 -0.9349 1.00000 301 -0.9140 1.00000 302 -0.9016 1.00000 303 -0.8989 1.00000 304 -0.8711 1.00000 305 -0.8540 1.00000 306 -0.8359 1.00000 307 -0.7979 1.00000 308 -0.7852 1.00000 309 -0.7671 1.00000 310 -0.7280 1.00000 311 -0.7147 1.00000 312 -0.7141 1.00000 313 -0.6955 1.00000 314 -0.6658 1.00000 315 -0.6493 1.00000 316 -0.6471 1.00000 317 -0.5981 1.00000 318 -0.5943 1.00000 319 -0.5903 1.00000 320 -0.5821 1.00000 321 -0.5367 1.00000 322 -0.5310 1.00000 323 -0.4986 1.00000 324 -0.4893 1.00000 325 -0.4750 1.00000 326 -0.4669 1.00000 327 -0.4630 1.00000 328 -0.4527 1.00001 329 -0.4460 1.00001 330 -0.4169 1.00038 331 -0.4135 1.00054 332 -0.4046 1.00123 333 -0.4035 1.00135 334 -0.3877 1.00481 335 -0.3821 1.00709 336 -0.3394 1.03516 337 -0.2945 0.73126 338 -0.2725 0.36993 339 -0.2624 0.21870 340 -0.2552 0.12918 341 -0.2141 -0.03416 342 -0.2058 -0.02811 343 -0.2017 -0.02436 344 -0.1996 -0.02242 345 -0.1935 -0.01702 346 -0.1869 -0.01199 347 -0.1712 -0.00426 348 -0.1678 -0.00330 349 -0.0419 -0.00000 350 -0.0155 -0.00000 351 -0.0081 -0.00000 352 0.0161 -0.00000 353 0.0295 -0.00000 354 0.0451 -0.00000 355 0.0591 -0.00000 356 0.0599 -0.00000 357 0.2592 -0.00000 358 0.3771 -0.00000 359 0.3899 -0.00000 360 0.3911 -0.00000 361 0.4917 -0.00000 362 0.5357 -0.00000 363 0.5653 -0.00000 364 0.5741 -0.00000 365 0.6632 -0.00000 366 1.2026 0.00000 367 1.3245 0.00000 368 1.3279 0.00000 369 1.3894 0.00000 370 1.4945 0.00000 371 1.5910 0.00000 372 1.6481 0.00000 373 1.6938 0.00000 374 1.6970 0.00000 375 1.7492 0.00000 376 1.8677 0.00000 377 1.9327 0.00000 378 2.0163 0.00000 379 2.0223 0.00000 380 2.1992 0.00000 381 2.2043 0.00000 382 2.6756 0.00000 383 2.6958 0.00000 384 2.7124 0.00000 385 2.7438 0.00000 386 2.8836 0.00000 387 3.0232 0.00000 388 3.2409 0.00000 389 3.2439 0.00000 390 3.2699 0.00000 391 3.3004 0.00000 392 3.6998 0.00000 393 3.7534 0.00000 394 3.8273 0.00000 395 3.8770 0.00000 396 3.9796 0.00000 397 4.0143 0.00000 398 4.0409 0.00000 399 4.1641 0.00000 400 4.1941 0.00000 401 4.6299 0.00000 402 4.9434 0.00000 403 4.9742 0.00000 404 4.9886 0.00000 405 5.1121 0.00000 406 5.1696 0.00000 407 5.2206 0.00000 408 5.3186 0.00000 409 5.3598 0.00000 410 5.3770 0.00000 411 5.4125 0.00000 412 5.4659 0.00000 413 5.5921 0.00000 414 5.6442 0.00000 415 5.6960 0.00000 416 5.7428 0.00000 417 5.8218 0.00000 418 5.8573 0.00000 419 5.8738 0.00000 420 5.8981 0.00000 421 5.9125 0.00000 422 5.9243 0.00000 423 5.9322 0.00000 424 5.9521 0.00000 425 6.0031 0.00000 426 6.0455 0.00000 427 6.1505 0.00000 428 6.2516 0.00000 429 6.3312 0.00000 430 6.4177 0.00000 431 6.4445 0.00000 432 6.5739 0.00000 433 6.5928 0.00000 434 6.6368 0.00000 435 6.6569 0.00000 436 6.6910 0.00000 437 6.7176 0.00000 438 6.7197 0.00000 439 6.7764 0.00000 440 6.8169 0.00000 441 6.8415 0.00000 442 6.8840 0.00000 443 6.9288 0.00000 444 7.0017 0.00000 445 7.0434 0.00000 446 7.1258 0.00000 447 7.2072 0.00000 448 7.2636 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3199 1.00000 3 -21.5598 1.00000 4 -20.3227 1.00000 5 -10.3149 1.00000 6 -9.9391 1.00000 7 -9.5768 1.00000 8 -9.1936 1.00000 9 -9.1901 1.00000 10 -9.1853 1.00000 11 -7.8795 1.00000 12 -7.8493 1.00000 13 -7.8439 1.00000 14 -7.5183 1.00000 15 -7.4957 1.00000 16 -7.4859 1.00000 17 -7.4612 1.00000 18 -7.0444 1.00000 19 -7.0211 1.00000 20 -7.0188 1.00000 21 -7.0145 1.00000 22 -7.0113 1.00000 23 -7.0040 1.00000 24 -6.8244 1.00000 25 -6.7309 1.00000 26 -6.7267 1.00000 27 -6.7220 1.00000 28 -6.7195 1.00000 29 -6.7160 1.00000 30 -6.7013 1.00000 31 -6.6574 1.00000 32 -6.6523 1.00000 33 -6.6503 1.00000 34 -6.6492 1.00000 35 -6.6417 1.00000 36 -6.6390 1.00000 37 -6.5113 1.00000 38 -6.5078 1.00000 39 -6.5053 1.00000 40 -6.5041 1.00000 41 -6.4987 1.00000 42 -6.4815 1.00000 43 -6.4557 1.00000 44 -6.4528 1.00000 45 -6.4442 1.00000 46 -6.2156 1.00000 47 -6.2111 1.00000 48 -6.2067 1.00000 49 -6.2043 1.00000 50 -6.2005 1.00000 51 -6.1949 1.00000 52 -6.1328 1.00000 53 -6.1260 1.00000 54 -6.0822 1.00000 55 -6.0780 1.00000 56 -6.0743 1.00000 57 -6.0289 1.00000 58 -6.0105 1.00000 59 -6.0090 1.00000 60 -6.0067 1.00000 61 -6.0057 1.00000 62 -6.0046 1.00000 63 -5.8040 1.00000 64 -5.7328 1.00000 65 -5.7261 1.00000 66 -5.7101 1.00000 67 -5.7054 1.00000 68 -5.7033 1.00000 69 -5.7020 1.00000 70 -5.6983 1.00000 71 -5.6966 1.00000 72 -5.6840 1.00000 73 -5.6636 1.00000 74 -5.6599 1.00000 75 -5.6213 1.00000 76 -5.5730 1.00000 77 -5.5711 1.00000 78 -5.5644 1.00000 79 -5.5588 1.00000 80 -5.5555 1.00000 81 -5.5499 1.00000 82 -5.4447 1.00000 83 -5.4405 1.00000 84 -5.4218 1.00000 85 -5.2324 1.00000 86 -5.2180 1.00000 87 -5.2113 1.00000 88 -5.1348 1.00000 89 -5.0942 1.00000 90 -5.0900 1.00000 91 -5.0871 1.00000 92 -5.0856 1.00000 93 -5.0814 1.00000 94 -5.0731 1.00000 95 -5.0698 1.00000 96 -5.0634 1.00000 97 -5.0572 1.00000 98 -5.0431 1.00000 99 -4.9450 1.00000 100 -4.9383 1.00000 101 -4.9360 1.00000 102 -4.8515 1.00000 103 -4.8193 1.00000 104 -4.7528 1.00000 105 -4.7465 1.00000 106 -4.7436 1.00000 107 -4.7343 1.00000 108 -4.7263 1.00000 109 -4.7205 1.00000 110 -4.6800 1.00000 111 -4.5892 1.00000 112 -4.5873 1.00000 113 -4.5678 1.00000 114 -4.4665 1.00000 115 -4.4633 1.00000 116 -4.4430 1.00000 117 -4.3681 1.00000 118 -4.3638 1.00000 119 -4.3627 1.00000 120 -4.3584 1.00000 121 -4.3573 1.00000 122 -4.3530 1.00000 123 -4.3514 1.00000 124 -4.3492 1.00000 125 -4.3419 1.00000 126 -4.3390 1.00000 127 -4.3364 1.00000 128 -4.3191 1.00000 129 -4.2343 1.00000 130 -4.0853 1.00000 131 -4.0631 1.00000 132 -4.0572 1.00000 133 -4.0354 1.00000 134 -4.0334 1.00000 135 -4.0259 1.00000 136 -4.0217 1.00000 137 -4.0140 1.00000 138 -3.9958 1.00000 139 -3.9758 1.00000 140 -3.9651 1.00000 141 -3.8915 1.00000 142 -3.8873 1.00000 143 -3.8798 1.00000 144 -3.8776 1.00000 145 -3.8705 1.00000 146 -3.8681 1.00000 147 -3.7946 1.00000 148 -3.7910 1.00000 149 -3.7862 1.00000 150 -3.7839 1.00000 151 -3.7819 1.00000 152 -3.7789 1.00000 153 -3.7753 1.00000 154 -3.7589 1.00000 155 -3.7488 1.00000 156 -3.7188 1.00000 157 -3.7111 1.00000 158 -3.7049 1.00000 159 -3.7032 1.00000 160 -3.6881 1.00000 161 -3.6847 1.00000 162 -3.6466 1.00000 163 -3.6361 1.00000 164 -3.6232 1.00000 165 -3.5680 1.00000 166 -3.5643 1.00000 167 -3.5262 1.00000 168 -3.5034 1.00000 169 -3.4993 1.00000 170 -3.4945 1.00000 171 -3.4928 1.00000 172 -3.4875 1.00000 173 -3.4830 1.00000 174 -3.4806 1.00000 175 -3.4772 1.00000 176 -3.4681 1.00000 177 -3.4541 1.00000 178 -3.4508 1.00000 179 -3.4378 1.00000 180 -3.4035 1.00000 181 -3.4006 1.00000 182 -3.3964 1.00000 183 -3.3510 1.00000 184 -3.3455 1.00000 185 -3.3341 1.00000 186 -3.3178 1.00000 187 -3.3152 1.00000 188 -3.3020 1.00000 189 -3.2636 1.00000 190 -3.2506 1.00000 191 -3.2069 1.00000 192 -3.1790 1.00000 193 -3.1729 1.00000 194 -3.1648 1.00000 195 -3.1583 1.00000 196 -3.1465 1.00000 197 -3.0601 1.00000 198 -3.0562 1.00000 199 -3.0527 1.00000 200 -3.0486 1.00000 201 -3.0413 1.00000 202 -3.0211 1.00000 203 -2.9846 1.00000 204 -2.9764 1.00000 205 -2.9495 1.00000 206 -2.8999 1.00000 207 -2.8758 1.00000 208 -2.8710 1.00000 209 -2.7808 1.00000 210 -2.7573 1.00000 211 -2.7536 1.00000 212 -2.7047 1.00000 213 -2.5068 1.00000 214 -2.4963 1.00000 215 -2.4863 1.00000 216 -2.4319 1.00000 217 -2.4251 1.00000 218 -2.4219 1.00000 219 -2.4158 1.00000 220 -2.4112 1.00000 221 -2.4061 1.00000 222 -2.3836 1.00000 223 -2.3762 1.00000 224 -2.3676 1.00000 225 -2.3335 1.00000 226 -2.3256 1.00000 227 -2.3087 1.00000 228 -2.2954 1.00000 229 -2.2850 1.00000 230 -2.2740 1.00000 231 -2.2643 1.00000 232 -2.2602 1.00000 233 -2.2537 1.00000 234 -2.2432 1.00000 235 -2.2385 1.00000 236 -2.2256 1.00000 237 -2.2218 1.00000 238 -2.1608 1.00000 239 -2.1454 1.00000 240 -2.1363 1.00000 241 -2.1285 1.00000 242 -2.1255 1.00000 243 -2.1235 1.00000 244 -2.1119 1.00000 245 -2.1013 1.00000 246 -2.0667 1.00000 247 -2.0028 1.00000 248 -2.0000 1.00000 249 -1.9910 1.00000 250 -1.9867 1.00000 251 -1.9829 1.00000 252 -1.9747 1.00000 253 -1.9653 1.00000 254 -1.9378 1.00000 255 -1.9375 1.00000 256 -1.9326 1.00000 257 -1.9228 1.00000 258 -1.9133 1.00000 259 -1.8927 1.00000 260 -1.8891 1.00000 261 -1.8828 1.00000 262 -1.6653 1.00000 263 -1.6488 1.00000 264 -1.6261 1.00000 265 -1.5483 1.00000 266 -1.5424 1.00000 267 -1.5386 1.00000 268 -1.4960 1.00000 269 -1.4880 1.00000 270 -1.4830 1.00000 271 -1.4805 1.00000 272 -1.4769 1.00000 273 -1.4535 1.00000 274 -1.3864 1.00000 275 -1.3823 1.00000 276 -1.3648 1.00000 277 -1.2817 1.00000 278 -1.2724 1.00000 279 -1.2672 1.00000 280 -1.2623 1.00000 281 -1.2583 1.00000 282 -1.2535 1.00000 283 -1.2464 1.00000 284 -1.2407 1.00000 285 -1.2172 1.00000 286 -1.1591 1.00000 287 -1.1369 1.00000 288 -1.1272 1.00000 289 -1.1142 1.00000 290 -1.1116 1.00000 291 -1.1052 1.00000 292 -1.1017 1.00000 293 -1.0950 1.00000 294 -1.0930 1.00000 295 -1.0899 1.00000 296 -1.0859 1.00000 297 -1.0646 1.00000 298 -1.0565 1.00000 299 -1.0549 1.00000 300 -1.0482 1.00000 301 -1.0052 1.00000 302 -0.9942 1.00000 303 -0.9653 1.00000 304 -0.8921 1.00000 305 -0.8222 1.00000 306 -0.8140 1.00000 307 -0.8042 1.00000 308 -0.7963 1.00000 309 -0.7927 1.00000 310 -0.7481 1.00000 311 -0.7012 1.00000 312 -0.6952 1.00000 313 -0.6859 1.00000 314 -0.6279 1.00000 315 -0.6173 1.00000 316 -0.6147 1.00000 317 -0.6113 1.00000 318 -0.6058 1.00000 319 -0.5879 1.00000 320 -0.5836 1.00000 321 -0.5777 1.00000 322 -0.5595 1.00000 323 -0.5234 1.00000 324 -0.5161 1.00000 325 -0.5121 1.00000 326 -0.5082 1.00000 327 -0.5010 1.00000 328 -0.4917 1.00000 329 -0.4797 1.00000 330 -0.4728 1.00000 331 -0.4633 1.00000 332 -0.4580 1.00000 333 -0.4554 1.00000 334 -0.4527 1.00001 335 -0.4501 1.00001 336 -0.4435 1.00002 337 -0.4396 1.00003 338 -0.4371 1.00004 339 -0.4343 1.00006 340 -0.4127 1.00058 341 -0.4064 1.00104 342 -0.4005 1.00176 343 -0.2919 0.69144 344 -0.1752 -0.00568 345 -0.1690 -0.00361 346 -0.1653 -0.00271 347 -0.1593 -0.00165 348 -0.1563 -0.00127 349 -0.1380 -0.00022 350 -0.1145 -0.00001 351 -0.1125 -0.00001 352 -0.0798 -0.00000 353 0.1574 -0.00000 354 0.1605 -0.00000 355 0.1745 -0.00000 356 0.1786 -0.00000 357 0.1797 -0.00000 358 0.1859 -0.00000 359 0.3839 -0.00000 360 0.3934 -0.00000 361 0.4010 -0.00000 362 0.4058 -0.00000 363 0.4096 -0.00000 364 0.4106 -0.00000 365 0.5109 -0.00000 366 0.5306 -0.00000 367 0.5950 -0.00000 368 0.9192 -0.00000 369 0.9356 -0.00000 370 1.0434 -0.00000 371 1.4244 0.00000 372 1.4346 0.00000 373 1.4461 0.00000 374 1.4564 0.00000 375 1.4593 0.00000 376 1.6045 0.00000 377 1.8374 0.00000 378 2.4436 0.00000 379 2.4837 0.00000 380 2.5295 0.00000 381 2.6079 0.00000 382 2.6365 0.00000 383 2.7664 0.00000 384 3.0115 0.00000 385 3.0153 0.00000 386 3.0170 0.00000 387 3.4820 0.00000 388 3.4869 0.00000 389 3.4948 0.00000 390 3.6979 0.00000 391 3.7082 0.00000 392 3.7276 0.00000 393 3.7495 0.00000 394 3.7559 0.00000 395 3.8888 0.00000 396 3.9462 0.00000 397 3.9561 0.00000 398 3.9666 0.00000 399 4.3572 0.00000 400 4.3652 0.00000 401 4.3747 0.00000 402 4.6109 0.00000 403 4.6494 0.00000 404 4.6626 0.00000 405 4.6870 0.00000 406 4.8566 0.00000 407 5.0250 0.00000 408 5.1956 0.00000 409 5.2997 0.00000 410 5.3292 0.00000 411 5.4460 0.00000 412 5.5578 0.00000 413 5.6796 0.00000 414 5.7063 0.00000 415 5.7359 0.00000 416 5.7706 0.00000 417 5.8145 0.00000 418 5.8378 0.00000 419 5.9093 0.00000 420 5.9417 0.00000 421 5.9843 0.00000 422 6.0356 0.00000 423 6.1098 0.00000 424 6.1622 0.00000 425 6.2271 0.00000 426 6.2967 0.00000 427 6.3157 0.00000 428 6.3483 0.00000 429 6.3746 0.00000 430 6.4054 0.00000 431 6.4199 0.00000 432 6.4826 0.00000 433 6.5352 0.00000 434 6.5474 0.00000 435 6.5698 0.00000 436 6.5843 0.00000 437 6.6593 0.00000 438 6.7255 0.00000 439 6.8343 0.00000 440 6.9083 0.00000 441 6.9193 0.00000 442 7.0015 0.00000 443 7.2357 0.00000 444 7.2899 0.00000 445 7.3468 0.00000 446 7.4379 0.00000 447 7.5077 0.00000 448 7.6083 0.00000 Fermi energy: -0.2802505273 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9001 1.00000 2 -22.3200 1.00000 3 -21.5599 1.00000 4 -20.3227 1.00000 5 -10.3151 1.00000 6 -9.9398 1.00000 7 -9.8972 1.00000 8 -9.5764 1.00000 9 -8.5380 1.00000 10 -8.0671 1.00000 11 -8.0618 1.00000 12 -8.0612 1.00000 13 -8.0586 1.00000 14 -8.0520 1.00000 15 -8.0516 1.00000 16 -7.5311 1.00000 17 -7.4002 1.00000 18 -7.3654 1.00000 19 -7.1410 1.00000 20 -7.1276 1.00000 21 -7.1239 1.00000 22 -7.0306 1.00000 23 -6.9860 1.00000 24 -6.9821 1.00000 25 -6.9810 1.00000 26 -6.9673 1.00000 27 -6.9662 1.00000 28 -6.9643 1.00000 29 -6.9621 1.00000 30 -6.9615 1.00000 31 -6.7345 1.00000 32 -6.5234 1.00000 33 -6.5199 1.00000 34 -6.5102 1.00000 35 -6.2304 1.00000 36 -6.2203 1.00000 37 -6.2185 1.00000 38 -6.2170 1.00000 39 -6.2167 1.00000 40 -6.2154 1.00000 41 -6.2133 1.00000 42 -6.2117 1.00000 43 -6.2101 1.00000 44 -6.2098 1.00000 45 -6.2087 1.00000 46 -6.2060 1.00000 47 -6.2042 1.00000 48 -6.2036 1.00000 49 -6.2004 1.00000 50 -6.1364 1.00000 51 -6.1323 1.00000 52 -6.1176 1.00000 53 -6.1148 1.00000 54 -6.1054 1.00000 55 -6.0651 1.00000 56 -6.0587 1.00000 57 -6.0521 1.00000 58 -6.0513 1.00000 59 -6.0489 1.00000 60 -6.0430 1.00000 61 -5.9084 1.00000 62 -5.8611 1.00000 63 -5.8568 1.00000 64 -5.8561 1.00000 65 -5.8508 1.00000 66 -5.8447 1.00000 67 -5.7680 1.00000 68 -5.7364 1.00000 69 -5.7321 1.00000 70 -5.7308 1.00000 71 -5.7275 1.00000 72 -5.7267 1.00000 73 -5.6810 1.00000 74 -5.3881 1.00000 75 -5.3816 1.00000 76 -5.3788 1.00000 77 -5.3774 1.00000 78 -5.3760 1.00000 79 -5.3741 1.00000 80 -5.3088 1.00000 81 -5.2879 1.00000 82 -5.2835 1.00000 83 -5.2338 1.00000 84 -5.2227 1.00000 85 -5.2204 1.00000 86 -5.2193 1.00000 87 -5.2175 1.00000 88 -5.1976 1.00000 89 -5.1849 1.00000 90 -5.1833 1.00000 91 -5.1810 1.00000 92 -5.1778 1.00000 93 -5.1723 1.00000 94 -5.1693 1.00000 95 -4.9073 1.00000 96 -4.7864 1.00000 97 -4.7731 1.00000 98 -4.7700 1.00000 99 -4.7643 1.00000 100 -4.7612 1.00000 101 -4.7408 1.00000 102 -4.7212 1.00000 103 -4.7209 1.00000 104 -4.7165 1.00000 105 -4.7139 1.00000 106 -4.7108 1.00000 107 -4.7093 1.00000 108 -4.7065 1.00000 109 -4.7028 1.00000 110 -4.7024 1.00000 111 -4.6983 1.00000 112 -4.6915 1.00000 113 -4.6496 1.00000 114 -4.5794 1.00000 115 -4.5744 1.00000 116 -4.5714 1.00000 117 -4.5677 1.00000 118 -4.5663 1.00000 119 -4.5033 1.00000 120 -4.3097 1.00000 121 -4.2945 1.00000 122 -4.2882 1.00000 123 -4.2862 1.00000 124 -4.2786 1.00000 125 -4.2761 1.00000 126 -4.2728 1.00000 127 -4.2696 1.00000 128 -4.2647 1.00000 129 -4.2109 1.00000 130 -4.1911 1.00000 131 -4.1855 1.00000 132 -4.1721 1.00000 133 -4.1389 1.00000 134 -4.1291 1.00000 135 -4.1218 1.00000 136 -4.1191 1.00000 137 -4.1150 1.00000 138 -4.1131 1.00000 139 -4.0807 1.00000 140 -3.9825 1.00000 141 -3.9747 1.00000 142 -3.9693 1.00000 143 -3.9675 1.00000 144 -3.9646 1.00000 145 -3.9576 1.00000 146 -3.9538 1.00000 147 -3.9521 1.00000 148 -3.9390 1.00000 149 -3.8464 1.00000 150 -3.8447 1.00000 151 -3.7466 1.00000 152 -3.7419 1.00000 153 -3.7386 1.00000 154 -3.7357 1.00000 155 -3.7318 1.00000 156 -3.7174 1.00000 157 -3.6602 1.00000 158 -3.6534 1.00000 159 -3.6499 1.00000 160 -3.5087 1.00000 161 -3.4924 1.00000 162 -3.4909 1.00000 163 -3.4892 1.00000 164 -3.4870 1.00000 165 -3.4788 1.00000 166 -3.4165 1.00000 167 -3.4049 1.00000 168 -3.3912 1.00000 169 -3.3895 1.00000 170 -3.3799 1.00000 171 -3.3759 1.00000 172 -3.3701 1.00000 173 -3.3692 1.00000 174 -3.3258 1.00000 175 -3.3220 1.00000 176 -3.3111 1.00000 177 -3.3036 1.00000 178 -3.2985 1.00000 179 -3.2970 1.00000 180 -3.2947 1.00000 181 -3.2931 1.00000 182 -3.2914 1.00000 183 -3.2902 1.00000 184 -3.2872 1.00000 185 -3.2867 1.00000 186 -3.2853 1.00000 187 -3.2818 1.00000 188 -3.2802 1.00000 189 -3.2757 1.00000 190 -3.2728 1.00000 191 -3.2716 1.00000 192 -3.2690 1.00000 193 -3.2579 1.00000 194 -3.2047 1.00000 195 -3.1580 1.00000 196 -3.1576 1.00000 197 -3.1502 1.00000 198 -3.1469 1.00000 199 -3.1445 1.00000 200 -3.1392 1.00000 201 -3.1003 1.00000 202 -3.0969 1.00000 203 -3.0868 1.00000 204 -3.0759 1.00000 205 -3.0746 1.00000 206 -3.0479 1.00000 207 -3.0368 1.00000 208 -2.9991 1.00000 209 -2.9975 1.00000 210 -2.9900 1.00000 211 -2.9706 1.00000 212 -2.9693 1.00000 213 -2.9673 1.00000 214 -2.9525 1.00000 215 -2.9345 1.00000 216 -2.8765 1.00000 217 -2.7015 1.00000 218 -2.5934 1.00000 219 -2.5885 1.00000 220 -2.5852 1.00000 221 -2.5843 1.00000 222 -2.5805 1.00000 223 -2.5744 1.00000 224 -2.5142 1.00000 225 -2.5131 1.00000 226 -2.5101 1.00000 227 -2.5084 1.00000 228 -2.5076 1.00000 229 -2.5046 1.00000 230 -2.4706 1.00000 231 -2.4673 1.00000 232 -2.4624 1.00000 233 -2.4067 1.00000 234 -2.3976 1.00000 235 -2.3734 1.00000 236 -2.3231 1.00000 237 -2.3185 1.00000 238 -2.3125 1.00000 239 -2.3103 1.00000 240 -2.3085 1.00000 241 -2.2962 1.00000 242 -2.2403 1.00000 243 -2.2231 1.00000 244 -2.2183 1.00000 245 -2.2157 1.00000 246 -2.2121 1.00000 247 -2.1218 1.00000 248 -1.9706 1.00000 249 -1.9469 1.00000 250 -1.9395 1.00000 251 -1.9363 1.00000 252 -1.9171 1.00000 253 -1.9159 1.00000 254 -1.9140 1.00000 255 -1.8764 1.00000 256 -1.8634 1.00000 257 -1.8589 1.00000 258 -1.8450 1.00000 259 -1.8346 1.00000 260 -1.8313 1.00000 261 -1.8292 1.00000 262 -1.8265 1.00000 263 -1.8033 1.00000 264 -1.8003 1.00000 265 -1.7983 1.00000 266 -1.7965 1.00000 267 -1.7942 1.00000 268 -1.7886 1.00000 269 -1.6447 1.00000 270 -1.6383 1.00000 271 -1.6368 1.00000 272 -1.6224 1.00000 273 -1.6088 1.00000 274 -1.6063 1.00000 275 -1.5726 1.00000 276 -1.5655 1.00000 277 -1.5566 1.00000 278 -1.5527 1.00000 279 -1.5440 1.00000 280 -1.5252 1.00000 281 -1.5074 1.00000 282 -1.5036 1.00000 283 -1.4984 1.00000 284 -1.4946 1.00000 285 -1.4895 1.00000 286 -1.4827 1.00000 287 -1.4762 1.00000 288 -1.3578 1.00000 289 -1.3560 1.00000 290 -1.3430 1.00000 291 -1.3401 1.00000 292 -1.3365 1.00000 293 -1.3346 1.00000 294 -1.3191 1.00000 295 -1.2436 1.00000 296 -1.2392 1.00000 297 -1.2280 1.00000 298 -1.0501 1.00000 299 -1.0454 1.00000 300 -1.0194 1.00000 301 -0.8506 1.00000 302 -0.8420 1.00000 303 -0.8216 1.00000 304 -0.8169 1.00000 305 -0.8140 1.00000 306 -0.8109 1.00000 307 -0.7638 1.00000 308 -0.7611 1.00000 309 -0.7326 1.00000 310 -0.6259 1.00000 311 -0.6198 1.00000 312 -0.6169 1.00000 313 -0.6100 1.00000 314 -0.6083 1.00000 315 -0.5434 1.00000 316 -0.5107 1.00000 317 -0.5011 1.00000 318 -0.4427 1.00002 319 -0.4190 1.00031 320 -0.4167 1.00039 321 -0.4096 1.00078 322 -0.3113 0.92943 323 -0.3029 0.84327 324 -0.2586 0.16885 325 -0.2559 0.13763 326 -0.2424 0.02197 327 -0.2397 0.00733 328 -0.2375 -0.00271 329 -0.2369 -0.00544 330 -0.2355 -0.01063 331 -0.2325 -0.01980 332 -0.2304 -0.02474 333 -0.2295 -0.02663 334 -0.2272 -0.03039 335 -0.2084 -0.03033 336 -0.1891 -0.01353 337 -0.1865 -0.01171 338 -0.1842 -0.01024 339 -0.0378 -0.00000 340 -0.0290 -0.00000 341 -0.0211 -0.00000 342 -0.0147 -0.00000 343 -0.0101 -0.00000 344 -0.0061 -0.00000 345 -0.0031 -0.00000 346 -0.0025 -0.00000 347 0.0136 -0.00000 348 0.0151 -0.00000 349 0.0185 -0.00000 350 0.0222 -0.00000 351 0.0241 -0.00000 352 0.0271 -0.00000 353 0.1565 -0.00000 354 0.2871 -0.00000 355 0.2912 -0.00000 356 0.2995 -0.00000 357 0.3190 -0.00000 358 0.3198 -0.00000 359 0.3251 -0.00000 360 0.4201 -0.00000 361 0.6593 -0.00000 362 0.6632 -0.00000 363 0.7123 -0.00000 364 1.7609 0.00000 365 1.7752 0.00000 366 1.7770 0.00000 367 1.7792 0.00000 368 1.7818 0.00000 369 1.7826 0.00000 370 1.7838 0.00000 371 2.0546 0.00000 372 2.0669 0.00000 373 2.0918 0.00000 374 2.0998 0.00000 375 2.1065 0.00000 376 2.1111 0.00000 377 2.1207 0.00000 378 2.1311 0.00000 379 2.2671 0.00000 380 2.2996 0.00000 381 2.3032 0.00000 382 2.3139 0.00000 383 2.3195 0.00000 384 2.3271 0.00000 385 2.3606 0.00000 386 2.4490 0.00000 387 2.4556 0.00000 388 2.4871 0.00000 389 2.7892 0.00000 390 2.7954 0.00000 391 2.8022 0.00000 392 3.3959 0.00000 393 3.4208 0.00000 394 3.4254 0.00000 395 3.4327 0.00000 396 3.4501 0.00000 397 3.5295 0.00000 398 4.1331 0.00000 399 4.2273 0.00000 400 4.3018 0.00000 401 4.4019 0.00000 402 4.4226 0.00000 403 4.4974 0.00000 404 4.7239 0.00000 405 5.1320 0.00000 406 5.2093 0.00000 407 5.2385 0.00000 408 5.2604 0.00000 409 5.2792 0.00000 410 5.3025 0.00000 411 5.3228 0.00000 412 5.3784 0.00000 413 5.4878 0.00000 414 5.6186 0.00000 415 5.6672 0.00000 416 5.7374 0.00000 417 5.7848 0.00000 418 5.8129 0.00000 419 5.8436 0.00000 420 5.9241 0.00000 421 5.9615 0.00000 422 6.0290 0.00000 423 6.1213 0.00000 424 6.2341 0.00000 425 6.2993 0.00000 426 6.3313 0.00000 427 6.3596 0.00000 428 6.3946 0.00000 429 6.4309 0.00000 430 6.5363 0.00000 431 6.7602 0.00000 432 6.8448 0.00000 433 6.8588 0.00000 434 6.9248 0.00000 435 7.0026 0.00000 436 7.0247 0.00000 437 7.0824 0.00000 438 7.1548 0.00000 439 7.2614 0.00000 440 7.3471 0.00000 441 7.3636 0.00000 442 7.4098 0.00000 443 7.4746 0.00000 444 7.4955 0.00000 445 7.5357 0.00000 446 7.5862 0.00000 447 8.8223 0.00000 448 8.8836 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3198 1.00000 3 -21.5597 1.00000 4 -20.3226 1.00000 5 -10.3149 1.00000 6 -9.9390 1.00000 7 -9.6550 1.00000 8 -9.5757 1.00000 9 -8.9747 1.00000 10 -8.3672 1.00000 11 -8.3632 1.00000 12 -8.2982 1.00000 13 -7.6745 1.00000 14 -7.5131 1.00000 15 -7.4738 1.00000 16 -7.4625 1.00000 17 -7.3439 1.00000 18 -7.1677 1.00000 19 -7.1494 1.00000 20 -7.1414 1.00000 21 -7.1318 1.00000 22 -7.1236 1.00000 23 -6.9674 1.00000 24 -6.9568 1.00000 25 -6.9012 1.00000 26 -6.8211 1.00000 27 -6.7982 1.00000 28 -6.7926 1.00000 29 -6.7480 1.00000 30 -6.7335 1.00000 31 -6.7200 1.00000 32 -6.6278 1.00000 33 -6.6120 1.00000 34 -6.5877 1.00000 35 -6.5172 1.00000 36 -6.5112 1.00000 37 -6.4999 1.00000 38 -6.4083 1.00000 39 -6.3970 1.00000 40 -6.3926 1.00000 41 -6.3724 1.00000 42 -6.3676 1.00000 43 -6.2657 1.00000 44 -6.2595 1.00000 45 -6.2442 1.00000 46 -6.2057 1.00000 47 -6.1549 1.00000 48 -6.1535 1.00000 49 -6.1326 1.00000 50 -6.1219 1.00000 51 -6.0883 1.00000 52 -6.0856 1.00000 53 -6.0594 1.00000 54 -6.0561 1.00000 55 -6.0345 1.00000 56 -6.0332 1.00000 57 -6.0204 1.00000 58 -6.0062 1.00000 59 -5.9955 1.00000 60 -5.9939 1.00000 61 -5.9869 1.00000 62 -5.9825 1.00000 63 -5.9804 1.00000 64 -5.9781 1.00000 65 -5.9037 1.00000 66 -5.8982 1.00000 67 -5.8429 1.00000 68 -5.8228 1.00000 69 -5.7963 1.00000 70 -5.7587 1.00000 71 -5.7270 1.00000 72 -5.6974 1.00000 73 -5.6491 1.00000 74 -5.6390 1.00000 75 -5.6379 1.00000 76 -5.5929 1.00000 77 -5.5693 1.00000 78 -5.5635 1.00000 79 -5.4447 1.00000 80 -5.4416 1.00000 81 -5.3345 1.00000 82 -5.3272 1.00000 83 -5.2722 1.00000 84 -5.2655 1.00000 85 -5.2380 1.00000 86 -5.2172 1.00000 87 -5.2041 1.00000 88 -5.1194 1.00000 89 -5.1146 1.00000 90 -5.0991 1.00000 91 -5.0938 1.00000 92 -5.0634 1.00000 93 -5.0433 1.00000 94 -5.0343 1.00000 95 -5.0235 1.00000 96 -4.9860 1.00000 97 -4.9361 1.00000 98 -4.9238 1.00000 99 -4.8955 1.00000 100 -4.8642 1.00000 101 -4.8387 1.00000 102 -4.8228 1.00000 103 -4.8130 1.00000 104 -4.7890 1.00000 105 -4.7801 1.00000 106 -4.7564 1.00000 107 -4.7461 1.00000 108 -4.7152 1.00000 109 -4.6662 1.00000 110 -4.6555 1.00000 111 -4.6323 1.00000 112 -4.6101 1.00000 113 -4.5967 1.00000 114 -4.5842 1.00000 115 -4.5450 1.00000 116 -4.5342 1.00000 117 -4.4983 1.00000 118 -4.4082 1.00000 119 -4.4051 1.00000 120 -4.3866 1.00000 121 -4.3674 1.00000 122 -4.3595 1.00000 123 -4.2921 1.00000 124 -4.2858 1.00000 125 -4.2557 1.00000 126 -4.2040 1.00000 127 -4.2001 1.00000 128 -4.1964 1.00000 129 -4.1904 1.00000 130 -4.1682 1.00000 131 -4.1436 1.00000 132 -4.0973 1.00000 133 -4.0926 1.00000 134 -4.0918 1.00000 135 -4.0830 1.00000 136 -4.0737 1.00000 137 -4.0410 1.00000 138 -4.0296 1.00000 139 -4.0171 1.00000 140 -3.9976 1.00000 141 -3.9927 1.00000 142 -3.9674 1.00000 143 -3.9650 1.00000 144 -3.9323 1.00000 145 -3.9101 1.00000 146 -3.8854 1.00000 147 -3.8103 1.00000 148 -3.8001 1.00000 149 -3.7922 1.00000 150 -3.7867 1.00000 151 -3.7767 1.00000 152 -3.7743 1.00000 153 -3.7516 1.00000 154 -3.7137 1.00000 155 -3.7062 1.00000 156 -3.6832 1.00000 157 -3.6610 1.00000 158 -3.6554 1.00000 159 -3.6390 1.00000 160 -3.6317 1.00000 161 -3.5954 1.00000 162 -3.5906 1.00000 163 -3.5854 1.00000 164 -3.5756 1.00000 165 -3.5710 1.00000 166 -3.5609 1.00000 167 -3.5341 1.00000 168 -3.5247 1.00000 169 -3.5220 1.00000 170 -3.4744 1.00000 171 -3.4683 1.00000 172 -3.4540 1.00000 173 -3.4405 1.00000 174 -3.4340 1.00000 175 -3.4234 1.00000 176 -3.4064 1.00000 177 -3.3986 1.00000 178 -3.3892 1.00000 179 -3.3821 1.00000 180 -3.3752 1.00000 181 -3.3270 1.00000 182 -3.3142 1.00000 183 -3.2940 1.00000 184 -3.2819 1.00000 185 -3.2730 1.00000 186 -3.2627 1.00000 187 -3.2574 1.00000 188 -3.2452 1.00000 189 -3.2333 1.00000 190 -3.2288 1.00000 191 -3.2229 1.00000 192 -3.2184 1.00000 193 -3.2048 1.00000 194 -3.1972 1.00000 195 -3.1837 1.00000 196 -3.1768 1.00000 197 -3.1545 1.00000 198 -3.1351 1.00000 199 -3.1205 1.00000 200 -3.0412 1.00000 201 -3.0216 1.00000 202 -3.0008 1.00000 203 -2.9438 1.00000 204 -2.9354 1.00000 205 -2.9221 1.00000 206 -2.9156 1.00000 207 -2.9062 1.00000 208 -2.8896 1.00000 209 -2.8198 1.00000 210 -2.8021 1.00000 211 -2.7981 1.00000 212 -2.7938 1.00000 213 -2.7860 1.00000 214 -2.7037 1.00000 215 -2.6516 1.00000 216 -2.6422 1.00000 217 -2.6345 1.00000 218 -2.6287 1.00000 219 -2.6069 1.00000 220 -2.5928 1.00000 221 -2.4790 1.00000 222 -2.4691 1.00000 223 -2.4647 1.00000 224 -2.4599 1.00000 225 -2.4530 1.00000 226 -2.4502 1.00000 227 -2.4456 1.00000 228 -2.4401 1.00000 229 -2.4333 1.00000 230 -2.4312 1.00000 231 -2.4231 1.00000 232 -2.3915 1.00000 233 -2.3700 1.00000 234 -2.3613 1.00000 235 -2.3492 1.00000 236 -2.3433 1.00000 237 -2.2648 1.00000 238 -2.2598 1.00000 239 -2.2487 1.00000 240 -2.2398 1.00000 241 -2.2074 1.00000 242 -2.1899 1.00000 243 -2.1839 1.00000 244 -2.1285 1.00000 245 -2.0769 1.00000 246 -2.0531 1.00000 247 -2.0495 1.00000 248 -2.0163 1.00000 249 -2.0083 1.00000 250 -1.9890 1.00000 251 -1.9781 1.00000 252 -1.9549 1.00000 253 -1.8942 1.00000 254 -1.8804 1.00000 255 -1.8684 1.00000 256 -1.8531 1.00000 257 -1.8008 1.00000 258 -1.7919 1.00000 259 -1.7090 1.00000 260 -1.6843 1.00000 261 -1.6783 1.00000 262 -1.6690 1.00000 263 -1.6609 1.00000 264 -1.6483 1.00000 265 -1.6422 1.00000 266 -1.6045 1.00000 267 -1.5989 1.00000 268 -1.5112 1.00000 269 -1.5013 1.00000 270 -1.4818 1.00000 271 -1.4810 1.00000 272 -1.4739 1.00000 273 -1.4579 1.00000 274 -1.4246 1.00000 275 -1.4184 1.00000 276 -1.3974 1.00000 277 -1.3921 1.00000 278 -1.3871 1.00000 279 -1.3822 1.00000 280 -1.3779 1.00000 281 -1.3566 1.00000 282 -1.3426 1.00000 283 -1.3357 1.00000 284 -1.3134 1.00000 285 -1.2893 1.00000 286 -1.2812 1.00000 287 -1.2647 1.00000 288 -1.2322 1.00000 289 -1.2155 1.00000 290 -1.1886 1.00000 291 -1.1841 1.00000 292 -1.1373 1.00000 293 -1.1267 1.00000 294 -1.1247 1.00000 295 -1.1214 1.00000 296 -1.1023 1.00000 297 -1.0704 1.00000 298 -0.9674 1.00000 299 -0.9542 1.00000 300 -0.9317 1.00000 301 -0.9146 1.00000 302 -0.9030 1.00000 303 -0.8977 1.00000 304 -0.8788 1.00000 305 -0.8535 1.00000 306 -0.8349 1.00000 307 -0.7948 1.00000 308 -0.7855 1.00000 309 -0.7680 1.00000 310 -0.7278 1.00000 311 -0.7166 1.00000 312 -0.7142 1.00000 313 -0.6948 1.00000 314 -0.6646 1.00000 315 -0.6481 1.00000 316 -0.6459 1.00000 317 -0.6013 1.00000 318 -0.5953 1.00000 319 -0.5873 1.00000 320 -0.5788 1.00000 321 -0.5363 1.00000 322 -0.5310 1.00000 323 -0.4980 1.00000 324 -0.4875 1.00000 325 -0.4709 1.00000 326 -0.4657 1.00000 327 -0.4599 1.00000 328 -0.4546 1.00000 329 -0.4476 1.00001 330 -0.4193 1.00030 331 -0.4153 1.00045 332 -0.4053 1.00115 333 -0.4030 1.00141 334 -0.3886 1.00449 335 -0.3858 1.00548 336 -0.3373 1.03427 337 -0.2999 0.80557 338 -0.2763 0.43356 339 -0.2683 0.30384 340 -0.2551 0.12829 341 -0.2167 -0.03515 342 -0.2103 -0.03180 343 -0.2043 -0.02683 344 -0.2027 -0.02531 345 -0.1952 -0.01852 346 -0.1905 -0.01459 347 -0.1702 -0.00395 348 -0.1692 -0.00368 349 -0.0473 -0.00000 350 -0.0155 -0.00000 351 -0.0139 -0.00000 352 0.0251 -0.00000 353 0.0341 -0.00000 354 0.0512 -0.00000 355 0.0602 -0.00000 356 0.0636 -0.00000 357 0.2589 -0.00000 358 0.3716 -0.00000 359 0.3895 -0.00000 360 0.3913 -0.00000 361 0.4956 -0.00000 362 0.5414 -0.00000 363 0.5653 -0.00000 364 0.5730 -0.00000 365 0.6647 -0.00000 366 1.2027 0.00000 367 1.3201 0.00000 368 1.3280 0.00000 369 1.3938 0.00000 370 1.5034 0.00000 371 1.5966 0.00000 372 1.6434 0.00000 373 1.6950 0.00000 374 1.6971 0.00000 375 1.7587 0.00000 376 1.8339 0.00000 377 1.9466 0.00000 378 2.0171 0.00000 379 2.0296 0.00000 380 2.1982 0.00000 381 2.2104 0.00000 382 2.6739 0.00000 383 2.6961 0.00000 384 2.7147 0.00000 385 2.7453 0.00000 386 2.8944 0.00000 387 3.0192 0.00000 388 3.2401 0.00000 389 3.2417 0.00000 390 3.2755 0.00000 391 3.3003 0.00000 392 3.7019 0.00000 393 3.7398 0.00000 394 3.8273 0.00000 395 3.8964 0.00000 396 3.9704 0.00000 397 4.0164 0.00000 398 4.0453 0.00000 399 4.1650 0.00000 400 4.1845 0.00000 401 4.6467 0.00000 402 4.9463 0.00000 403 4.9738 0.00000 404 4.9892 0.00000 405 5.1227 0.00000 406 5.1574 0.00000 407 5.2061 0.00000 408 5.3022 0.00000 409 5.3427 0.00000 410 5.3792 0.00000 411 5.3943 0.00000 412 5.4663 0.00000 413 5.6349 0.00000 414 5.6754 0.00000 415 5.6865 0.00000 416 5.7444 0.00000 417 5.8502 0.00000 418 5.8598 0.00000 419 5.8902 0.00000 420 5.9081 0.00000 421 5.9127 0.00000 422 5.9223 0.00000 423 5.9595 0.00000 424 5.9933 0.00000 425 6.0403 0.00000 426 6.1176 0.00000 427 6.1936 0.00000 428 6.2576 0.00000 429 6.4187 0.00000 430 6.4452 0.00000 431 6.4748 0.00000 432 6.5696 0.00000 433 6.6409 0.00000 434 6.6528 0.00000 435 6.6810 0.00000 436 6.7096 0.00000 437 6.7204 0.00000 438 6.7481 0.00000 439 6.7972 0.00000 440 6.8289 0.00000 441 6.8538 0.00000 442 6.8749 0.00000 443 6.9605 0.00000 444 7.0917 0.00000 445 7.1568 0.00000 446 7.2056 0.00000 447 7.3046 0.00000 448 7.4644 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3198 1.00000 3 -21.5598 1.00000 4 -20.3227 1.00000 5 -10.3149 1.00000 6 -9.9390 1.00000 7 -9.6547 1.00000 8 -9.5758 1.00000 9 -8.9750 1.00000 10 -8.3674 1.00000 11 -8.3626 1.00000 12 -8.2982 1.00000 13 -7.6721 1.00000 14 -7.5178 1.00000 15 -7.4727 1.00000 16 -7.4631 1.00000 17 -7.3463 1.00000 18 -7.1683 1.00000 19 -7.1486 1.00000 20 -7.1418 1.00000 21 -7.1312 1.00000 22 -7.1218 1.00000 23 -6.9647 1.00000 24 -6.9562 1.00000 25 -6.9011 1.00000 26 -6.8216 1.00000 27 -6.7975 1.00000 28 -6.7926 1.00000 29 -6.7483 1.00000 30 -6.7330 1.00000 31 -6.7202 1.00000 32 -6.6283 1.00000 33 -6.6134 1.00000 34 -6.5883 1.00000 35 -6.5176 1.00000 36 -6.5116 1.00000 37 -6.5025 1.00000 38 -6.4093 1.00000 39 -6.3972 1.00000 40 -6.3918 1.00000 41 -6.3728 1.00000 42 -6.3664 1.00000 43 -6.2673 1.00000 44 -6.2593 1.00000 45 -6.2447 1.00000 46 -6.2052 1.00000 47 -6.1534 1.00000 48 -6.1504 1.00000 49 -6.1325 1.00000 50 -6.1209 1.00000 51 -6.0885 1.00000 52 -6.0862 1.00000 53 -6.0580 1.00000 54 -6.0573 1.00000 55 -6.0351 1.00000 56 -6.0334 1.00000 57 -6.0204 1.00000 58 -6.0073 1.00000 59 -5.9934 1.00000 60 -5.9916 1.00000 61 -5.9852 1.00000 62 -5.9831 1.00000 63 -5.9794 1.00000 64 -5.9751 1.00000 65 -5.9056 1.00000 66 -5.8970 1.00000 67 -5.8468 1.00000 68 -5.8234 1.00000 69 -5.7985 1.00000 70 -5.7586 1.00000 71 -5.7263 1.00000 72 -5.6972 1.00000 73 -5.6488 1.00000 74 -5.6383 1.00000 75 -5.6361 1.00000 76 -5.5914 1.00000 77 -5.5706 1.00000 78 -5.5646 1.00000 79 -5.4460 1.00000 80 -5.4422 1.00000 81 -5.3332 1.00000 82 -5.3291 1.00000 83 -5.2693 1.00000 84 -5.2648 1.00000 85 -5.2326 1.00000 86 -5.2172 1.00000 87 -5.2117 1.00000 88 -5.1206 1.00000 89 -5.1149 1.00000 90 -5.1008 1.00000 91 -5.0937 1.00000 92 -5.0530 1.00000 93 -5.0443 1.00000 94 -5.0246 1.00000 95 -5.0226 1.00000 96 -5.0082 1.00000 97 -4.9294 1.00000 98 -4.9231 1.00000 99 -4.8871 1.00000 100 -4.8651 1.00000 101 -4.8531 1.00000 102 -4.8252 1.00000 103 -4.8094 1.00000 104 -4.7862 1.00000 105 -4.7827 1.00000 106 -4.7654 1.00000 107 -4.7469 1.00000 108 -4.6946 1.00000 109 -4.6627 1.00000 110 -4.6577 1.00000 111 -4.6327 1.00000 112 -4.6216 1.00000 113 -4.6005 1.00000 114 -4.5815 1.00000 115 -4.5466 1.00000 116 -4.5362 1.00000 117 -4.4993 1.00000 118 -4.4093 1.00000 119 -4.4051 1.00000 120 -4.3937 1.00000 121 -4.3679 1.00000 122 -4.3541 1.00000 123 -4.2949 1.00000 124 -4.2810 1.00000 125 -4.2492 1.00000 126 -4.2051 1.00000 127 -4.1985 1.00000 128 -4.1943 1.00000 129 -4.1765 1.00000 130 -4.1665 1.00000 131 -4.1553 1.00000 132 -4.0976 1.00000 133 -4.0925 1.00000 134 -4.0916 1.00000 135 -4.0870 1.00000 136 -4.0722 1.00000 137 -4.0372 1.00000 138 -4.0299 1.00000 139 -4.0165 1.00000 140 -4.0032 1.00000 141 -3.9876 1.00000 142 -3.9696 1.00000 143 -3.9600 1.00000 144 -3.9225 1.00000 145 -3.9051 1.00000 146 -3.8969 1.00000 147 -3.8078 1.00000 148 -3.8006 1.00000 149 -3.7903 1.00000 150 -3.7865 1.00000 151 -3.7772 1.00000 152 -3.7752 1.00000 153 -3.7496 1.00000 154 -3.7116 1.00000 155 -3.7066 1.00000 156 -3.6846 1.00000 157 -3.6615 1.00000 158 -3.6570 1.00000 159 -3.6387 1.00000 160 -3.6321 1.00000 161 -3.5988 1.00000 162 -3.5924 1.00000 163 -3.5866 1.00000 164 -3.5764 1.00000 165 -3.5719 1.00000 166 -3.5615 1.00000 167 -3.5393 1.00000 168 -3.5322 1.00000 169 -3.5229 1.00000 170 -3.4747 1.00000 171 -3.4693 1.00000 172 -3.4495 1.00000 173 -3.4430 1.00000 174 -3.4354 1.00000 175 -3.4266 1.00000 176 -3.4080 1.00000 177 -3.4055 1.00000 178 -3.3903 1.00000 179 -3.3837 1.00000 180 -3.3774 1.00000 181 -3.3247 1.00000 182 -3.3130 1.00000 183 -3.2949 1.00000 184 -3.2797 1.00000 185 -3.2750 1.00000 186 -3.2625 1.00000 187 -3.2539 1.00000 188 -3.2455 1.00000 189 -3.2308 1.00000 190 -3.2267 1.00000 191 -3.2222 1.00000 192 -3.2125 1.00000 193 -3.2039 1.00000 194 -3.1941 1.00000 195 -3.1889 1.00000 196 -3.1769 1.00000 197 -3.1550 1.00000 198 -3.1361 1.00000 199 -3.1200 1.00000 200 -3.0358 1.00000 201 -3.0189 1.00000 202 -3.0122 1.00000 203 -2.9456 1.00000 204 -2.9330 1.00000 205 -2.9271 1.00000 206 -2.9123 1.00000 207 -2.9082 1.00000 208 -2.8791 1.00000 209 -2.8192 1.00000 210 -2.7996 1.00000 211 -2.7962 1.00000 212 -2.7918 1.00000 213 -2.7855 1.00000 214 -2.7042 1.00000 215 -2.6523 1.00000 216 -2.6421 1.00000 217 -2.6339 1.00000 218 -2.6311 1.00000 219 -2.6155 1.00000 220 -2.5920 1.00000 221 -2.4769 1.00000 222 -2.4723 1.00000 223 -2.4665 1.00000 224 -2.4605 1.00000 225 -2.4530 1.00000 226 -2.4503 1.00000 227 -2.4449 1.00000 228 -2.4430 1.00000 229 -2.4397 1.00000 230 -2.4322 1.00000 231 -2.4157 1.00000 232 -2.3930 1.00000 233 -2.3721 1.00000 234 -2.3583 1.00000 235 -2.3493 1.00000 236 -2.3415 1.00000 237 -2.2602 1.00000 238 -2.2546 1.00000 239 -2.2523 1.00000 240 -2.2490 1.00000 241 -2.2042 1.00000 242 -2.1886 1.00000 243 -2.1751 1.00000 244 -2.1226 1.00000 245 -2.0780 1.00000 246 -2.0592 1.00000 247 -2.0514 1.00000 248 -2.0118 1.00000 249 -2.0081 1.00000 250 -1.9859 1.00000 251 -1.9802 1.00000 252 -1.9535 1.00000 253 -1.8915 1.00000 254 -1.8853 1.00000 255 -1.8709 1.00000 256 -1.8533 1.00000 257 -1.7974 1.00000 258 -1.7927 1.00000 259 -1.7049 1.00000 260 -1.6907 1.00000 261 -1.6796 1.00000 262 -1.6666 1.00000 263 -1.6580 1.00000 264 -1.6466 1.00000 265 -1.6428 1.00000 266 -1.6052 1.00000 267 -1.5996 1.00000 268 -1.5126 1.00000 269 -1.4988 1.00000 270 -1.4830 1.00000 271 -1.4799 1.00000 272 -1.4732 1.00000 273 -1.4607 1.00000 274 -1.4236 1.00000 275 -1.4181 1.00000 276 -1.4007 1.00000 277 -1.3945 1.00000 278 -1.3865 1.00000 279 -1.3803 1.00000 280 -1.3770 1.00000 281 -1.3572 1.00000 282 -1.3429 1.00000 283 -1.3394 1.00000 284 -1.3122 1.00000 285 -1.2897 1.00000 286 -1.2802 1.00000 287 -1.2673 1.00000 288 -1.2344 1.00000 289 -1.2092 1.00000 290 -1.1883 1.00000 291 -1.1846 1.00000 292 -1.1364 1.00000 293 -1.1268 1.00000 294 -1.1235 1.00000 295 -1.1207 1.00000 296 -1.1027 1.00000 297 -1.0732 1.00000 298 -0.9677 1.00000 299 -0.9544 1.00000 300 -0.9278 1.00000 301 -0.9152 1.00000 302 -0.9008 1.00000 303 -0.8990 1.00000 304 -0.8805 1.00000 305 -0.8549 1.00000 306 -0.8330 1.00000 307 -0.7992 1.00000 308 -0.7870 1.00000 309 -0.7673 1.00000 310 -0.7286 1.00000 311 -0.7152 1.00000 312 -0.7146 1.00000 313 -0.6935 1.00000 314 -0.6653 1.00000 315 -0.6491 1.00000 316 -0.6434 1.00000 317 -0.5999 1.00000 318 -0.5954 1.00000 319 -0.5874 1.00000 320 -0.5813 1.00000 321 -0.5366 1.00000 322 -0.5304 1.00000 323 -0.4969 1.00000 324 -0.4922 1.00000 325 -0.4703 1.00000 326 -0.4662 1.00000 327 -0.4596 1.00000 328 -0.4544 1.00000 329 -0.4483 1.00001 330 -0.4179 1.00035 331 -0.4142 1.00050 332 -0.4061 1.00108 333 -0.4038 1.00132 334 -0.3872 1.00496 335 -0.3823 1.00700 336 -0.3357 1.03305 337 -0.2976 0.77551 338 -0.2739 0.39382 339 -0.2665 0.27748 340 -0.2532 0.10818 341 -0.2155 -0.03478 342 -0.2096 -0.03128 343 -0.2033 -0.02590 344 -0.2011 -0.02384 345 -0.1962 -0.01940 346 -0.1909 -0.01490 347 -0.1711 -0.00424 348 -0.1684 -0.00346 349 -0.0469 -0.00000 350 -0.0156 -0.00000 351 -0.0153 -0.00000 352 0.0229 -0.00000 353 0.0326 -0.00000 354 0.0496 -0.00000 355 0.0598 -0.00000 356 0.0632 -0.00000 357 0.2622 -0.00000 358 0.3720 -0.00000 359 0.3888 -0.00000 360 0.3915 -0.00000 361 0.4938 -0.00000 362 0.5422 -0.00000 363 0.5645 -0.00000 364 0.5757 -0.00000 365 0.6666 -0.00000 366 1.2002 0.00000 367 1.3203 0.00000 368 1.3285 0.00000 369 1.3993 0.00000 370 1.4985 0.00000 371 1.5958 0.00000 372 1.6379 0.00000 373 1.6952 0.00000 374 1.6970 0.00000 375 1.7594 0.00000 376 1.8340 0.00000 377 1.9488 0.00000 378 2.0188 0.00000 379 2.0255 0.00000 380 2.2003 0.00000 381 2.2062 0.00000 382 2.6746 0.00000 383 2.7003 0.00000 384 2.7067 0.00000 385 2.7498 0.00000 386 2.9008 0.00000 387 2.9990 0.00000 388 3.2406 0.00000 389 3.2421 0.00000 390 3.2758 0.00000 391 3.3012 0.00000 392 3.6957 0.00000 393 3.7390 0.00000 394 3.8576 0.00000 395 3.8911 0.00000 396 3.9552 0.00000 397 4.0162 0.00000 398 4.0602 0.00000 399 4.1672 0.00000 400 4.1813 0.00000 401 4.6157 0.00000 402 4.9677 0.00000 403 4.9737 0.00000 404 5.0172 0.00000 405 5.0880 0.00000 406 5.1572 0.00000 407 5.1817 0.00000 408 5.3208 0.00000 409 5.3668 0.00000 410 5.3812 0.00000 411 5.4182 0.00000 412 5.4655 0.00000 413 5.6300 0.00000 414 5.6612 0.00000 415 5.7188 0.00000 416 5.7563 0.00000 417 5.8324 0.00000 418 5.8700 0.00000 419 5.9033 0.00000 420 5.9069 0.00000 421 5.9142 0.00000 422 5.9277 0.00000 423 5.9704 0.00000 424 5.9920 0.00000 425 6.0265 0.00000 426 6.0794 0.00000 427 6.1550 0.00000 428 6.2471 0.00000 429 6.3928 0.00000 430 6.4426 0.00000 431 6.5020 0.00000 432 6.5274 0.00000 433 6.6139 0.00000 434 6.6650 0.00000 435 6.6890 0.00000 436 6.6979 0.00000 437 6.7289 0.00000 438 6.7672 0.00000 439 6.7865 0.00000 440 6.8319 0.00000 441 6.8458 0.00000 442 6.8904 0.00000 443 6.9425 0.00000 444 7.0462 0.00000 445 7.1225 0.00000 446 7.1994 0.00000 447 7.2924 0.00000 448 7.3222 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3198 1.00000 3 -21.5598 1.00000 4 -20.3227 1.00000 5 -10.3150 1.00000 6 -9.9391 1.00000 7 -9.6549 1.00000 8 -9.5758 1.00000 9 -8.9754 1.00000 10 -8.3648 1.00000 11 -8.3634 1.00000 12 -8.2986 1.00000 13 -7.6770 1.00000 14 -7.5081 1.00000 15 -7.4747 1.00000 16 -7.4616 1.00000 17 -7.3458 1.00000 18 -7.1675 1.00000 19 -7.1527 1.00000 20 -7.1408 1.00000 21 -7.1367 1.00000 22 -7.1222 1.00000 23 -6.9704 1.00000 24 -6.9536 1.00000 25 -6.9013 1.00000 26 -6.8197 1.00000 27 -6.7971 1.00000 28 -6.7937 1.00000 29 -6.7500 1.00000 30 -6.7317 1.00000 31 -6.7167 1.00000 32 -6.6289 1.00000 33 -6.6162 1.00000 34 -6.5860 1.00000 35 -6.5153 1.00000 36 -6.5114 1.00000 37 -6.5005 1.00000 38 -6.4052 1.00000 39 -6.3969 1.00000 40 -6.3948 1.00000 41 -6.3736 1.00000 42 -6.3714 1.00000 43 -6.2640 1.00000 44 -6.2624 1.00000 45 -6.2436 1.00000 46 -6.2040 1.00000 47 -6.1571 1.00000 48 -6.1503 1.00000 49 -6.1326 1.00000 50 -6.1208 1.00000 51 -6.0845 1.00000 52 -6.0800 1.00000 53 -6.0574 1.00000 54 -6.0550 1.00000 55 -6.0346 1.00000 56 -6.0342 1.00000 57 -6.0124 1.00000 58 -6.0087 1.00000 59 -5.9993 1.00000 60 -5.9928 1.00000 61 -5.9876 1.00000 62 -5.9815 1.00000 63 -5.9794 1.00000 64 -5.9775 1.00000 65 -5.9027 1.00000 66 -5.8996 1.00000 67 -5.8436 1.00000 68 -5.8221 1.00000 69 -5.8007 1.00000 70 -5.7612 1.00000 71 -5.7276 1.00000 72 -5.6938 1.00000 73 -5.6482 1.00000 74 -5.6390 1.00000 75 -5.6361 1.00000 76 -5.5896 1.00000 77 -5.5722 1.00000 78 -5.5659 1.00000 79 -5.4425 1.00000 80 -5.4408 1.00000 81 -5.3330 1.00000 82 -5.3273 1.00000 83 -5.2827 1.00000 84 -5.2690 1.00000 85 -5.2339 1.00000 86 -5.2177 1.00000 87 -5.2045 1.00000 88 -5.1247 1.00000 89 -5.1145 1.00000 90 -5.1023 1.00000 91 -5.0972 1.00000 92 -5.0583 1.00000 93 -5.0463 1.00000 94 -5.0301 1.00000 95 -5.0210 1.00000 96 -4.9864 1.00000 97 -4.9458 1.00000 98 -4.9259 1.00000 99 -4.8918 1.00000 100 -4.8657 1.00000 101 -4.8247 1.00000 102 -4.8177 1.00000 103 -4.8090 1.00000 104 -4.7850 1.00000 105 -4.7810 1.00000 106 -4.7561 1.00000 107 -4.7467 1.00000 108 -4.7148 1.00000 109 -4.6651 1.00000 110 -4.6551 1.00000 111 -4.6339 1.00000 112 -4.6309 1.00000 113 -4.6001 1.00000 114 -4.5817 1.00000 115 -4.5469 1.00000 116 -4.5308 1.00000 117 -4.4924 1.00000 118 -4.4141 1.00000 119 -4.4073 1.00000 120 -4.4021 1.00000 121 -4.3658 1.00000 122 -4.3538 1.00000 123 -4.2945 1.00000 124 -4.2785 1.00000 125 -4.2385 1.00000 126 -4.2062 1.00000 127 -4.1956 1.00000 128 -4.1921 1.00000 129 -4.1791 1.00000 130 -4.1683 1.00000 131 -4.1528 1.00000 132 -4.0953 1.00000 133 -4.0926 1.00000 134 -4.0861 1.00000 135 -4.0820 1.00000 136 -4.0750 1.00000 137 -4.0287 1.00000 138 -4.0265 1.00000 139 -4.0214 1.00000 140 -4.0051 1.00000 141 -3.9929 1.00000 142 -3.9731 1.00000 143 -3.9681 1.00000 144 -3.9331 1.00000 145 -3.9139 1.00000 146 -3.8922 1.00000 147 -3.8085 1.00000 148 -3.7971 1.00000 149 -3.7913 1.00000 150 -3.7851 1.00000 151 -3.7758 1.00000 152 -3.7727 1.00000 153 -3.7499 1.00000 154 -3.7058 1.00000 155 -3.7037 1.00000 156 -3.6838 1.00000 157 -3.6656 1.00000 158 -3.6619 1.00000 159 -3.6391 1.00000 160 -3.6292 1.00000 161 -3.6030 1.00000 162 -3.5944 1.00000 163 -3.5897 1.00000 164 -3.5783 1.00000 165 -3.5727 1.00000 166 -3.5656 1.00000 167 -3.5469 1.00000 168 -3.5346 1.00000 169 -3.5231 1.00000 170 -3.4775 1.00000 171 -3.4727 1.00000 172 -3.4532 1.00000 173 -3.4427 1.00000 174 -3.4346 1.00000 175 -3.4242 1.00000 176 -3.4130 1.00000 177 -3.4070 1.00000 178 -3.3932 1.00000 179 -3.3839 1.00000 180 -3.3764 1.00000 181 -3.3252 1.00000 182 -3.3160 1.00000 183 -3.2959 1.00000 184 -3.2760 1.00000 185 -3.2717 1.00000 186 -3.2619 1.00000 187 -3.2540 1.00000 188 -3.2360 1.00000 189 -3.2318 1.00000 190 -3.2254 1.00000 191 -3.2153 1.00000 192 -3.2100 1.00000 193 -3.2013 1.00000 194 -3.1931 1.00000 195 -3.1827 1.00000 196 -3.1708 1.00000 197 -3.1547 1.00000 198 -3.1439 1.00000 199 -3.1198 1.00000 200 -3.0257 1.00000 201 -3.0239 1.00000 202 -3.0074 1.00000 203 -2.9440 1.00000 204 -2.9370 1.00000 205 -2.9283 1.00000 206 -2.9108 1.00000 207 -2.9033 1.00000 208 -2.8898 1.00000 209 -2.8209 1.00000 210 -2.8033 1.00000 211 -2.7986 1.00000 212 -2.7965 1.00000 213 -2.7837 1.00000 214 -2.7044 1.00000 215 -2.6517 1.00000 216 -2.6466 1.00000 217 -2.6336 1.00000 218 -2.6283 1.00000 219 -2.6213 1.00000 220 -2.5807 1.00000 221 -2.4823 1.00000 222 -2.4724 1.00000 223 -2.4627 1.00000 224 -2.4565 1.00000 225 -2.4516 1.00000 226 -2.4485 1.00000 227 -2.4464 1.00000 228 -2.4434 1.00000 229 -2.4376 1.00000 230 -2.4332 1.00000 231 -2.4118 1.00000 232 -2.3936 1.00000 233 -2.3680 1.00000 234 -2.3582 1.00000 235 -2.3476 1.00000 236 -2.3404 1.00000 237 -2.2640 1.00000 238 -2.2578 1.00000 239 -2.2501 1.00000 240 -2.2477 1.00000 241 -2.2051 1.00000 242 -2.1837 1.00000 243 -2.1775 1.00000 244 -2.1261 1.00000 245 -2.0792 1.00000 246 -2.0570 1.00000 247 -2.0470 1.00000 248 -2.0107 1.00000 249 -2.0033 1.00000 250 -1.9889 1.00000 251 -1.9772 1.00000 252 -1.9611 1.00000 253 -1.8911 1.00000 254 -1.8840 1.00000 255 -1.8652 1.00000 256 -1.8597 1.00000 257 -1.7973 1.00000 258 -1.7896 1.00000 259 -1.7069 1.00000 260 -1.6900 1.00000 261 -1.6836 1.00000 262 -1.6653 1.00000 263 -1.6598 1.00000 264 -1.6457 1.00000 265 -1.6417 1.00000 266 -1.6064 1.00000 267 -1.5999 1.00000 268 -1.5091 1.00000 269 -1.5011 1.00000 270 -1.4875 1.00000 271 -1.4795 1.00000 272 -1.4754 1.00000 273 -1.4645 1.00000 274 -1.4213 1.00000 275 -1.4162 1.00000 276 -1.4002 1.00000 277 -1.3886 1.00000 278 -1.3869 1.00000 279 -1.3804 1.00000 280 -1.3757 1.00000 281 -1.3530 1.00000 282 -1.3443 1.00000 283 -1.3398 1.00000 284 -1.3120 1.00000 285 -1.2899 1.00000 286 -1.2790 1.00000 287 -1.2668 1.00000 288 -1.2347 1.00000 289 -1.2173 1.00000 290 -1.1875 1.00000 291 -1.1852 1.00000 292 -1.1363 1.00000 293 -1.1266 1.00000 294 -1.1225 1.00000 295 -1.1196 1.00000 296 -1.1026 1.00000 297 -1.0715 1.00000 298 -0.9668 1.00000 299 -0.9552 1.00000 300 -0.9349 1.00000 301 -0.9140 1.00000 302 -0.9016 1.00000 303 -0.8989 1.00000 304 -0.8711 1.00000 305 -0.8540 1.00000 306 -0.8359 1.00000 307 -0.7979 1.00000 308 -0.7852 1.00000 309 -0.7671 1.00000 310 -0.7280 1.00000 311 -0.7147 1.00000 312 -0.7141 1.00000 313 -0.6955 1.00000 314 -0.6658 1.00000 315 -0.6493 1.00000 316 -0.6471 1.00000 317 -0.5981 1.00000 318 -0.5943 1.00000 319 -0.5903 1.00000 320 -0.5821 1.00000 321 -0.5367 1.00000 322 -0.5311 1.00000 323 -0.4986 1.00000 324 -0.4893 1.00000 325 -0.4750 1.00000 326 -0.4669 1.00000 327 -0.4630 1.00000 328 -0.4527 1.00001 329 -0.4460 1.00001 330 -0.4169 1.00038 331 -0.4135 1.00054 332 -0.4046 1.00123 333 -0.4035 1.00135 334 -0.3877 1.00481 335 -0.3821 1.00708 336 -0.3394 1.03517 337 -0.2945 0.73136 338 -0.2725 0.37002 339 -0.2624 0.21879 340 -0.2552 0.12924 341 -0.2141 -0.03417 342 -0.2058 -0.02811 343 -0.2017 -0.02437 344 -0.1996 -0.02243 345 -0.1935 -0.01703 346 -0.1869 -0.01199 347 -0.1712 -0.00426 348 -0.1678 -0.00330 349 -0.0419 -0.00000 350 -0.0155 -0.00000 351 -0.0081 -0.00000 352 0.0161 -0.00000 353 0.0295 -0.00000 354 0.0451 -0.00000 355 0.0591 -0.00000 356 0.0599 -0.00000 357 0.2592 -0.00000 358 0.3771 -0.00000 359 0.3899 -0.00000 360 0.3911 -0.00000 361 0.4917 -0.00000 362 0.5357 -0.00000 363 0.5653 -0.00000 364 0.5741 -0.00000 365 0.6632 -0.00000 366 1.2026 0.00000 367 1.3245 0.00000 368 1.3279 0.00000 369 1.3894 0.00000 370 1.4945 0.00000 371 1.5910 0.00000 372 1.6481 0.00000 373 1.6938 0.00000 374 1.6970 0.00000 375 1.7492 0.00000 376 1.8678 0.00000 377 1.9327 0.00000 378 2.0163 0.00000 379 2.0223 0.00000 380 2.1992 0.00000 381 2.2043 0.00000 382 2.6756 0.00000 383 2.6958 0.00000 384 2.7124 0.00000 385 2.7438 0.00000 386 2.8836 0.00000 387 3.0232 0.00000 388 3.2409 0.00000 389 3.2439 0.00000 390 3.2699 0.00000 391 3.3004 0.00000 392 3.6998 0.00000 393 3.7534 0.00000 394 3.8274 0.00000 395 3.8771 0.00000 396 3.9796 0.00000 397 4.0143 0.00000 398 4.0410 0.00000 399 4.1641 0.00000 400 4.1941 0.00000 401 4.6349 0.00000 402 4.9466 0.00000 403 4.9745 0.00000 404 4.9912 0.00000 405 5.1140 0.00000 406 5.1704 0.00000 407 5.2211 0.00000 408 5.3224 0.00000 409 5.3639 0.00000 410 5.3872 0.00000 411 5.4137 0.00000 412 5.4678 0.00000 413 5.6160 0.00000 414 5.6591 0.00000 415 5.6982 0.00000 416 5.7451 0.00000 417 5.8305 0.00000 418 5.8596 0.00000 419 5.8967 0.00000 420 5.9010 0.00000 421 5.9137 0.00000 422 5.9261 0.00000 423 5.9349 0.00000 424 5.9558 0.00000 425 6.0368 0.00000 426 6.0798 0.00000 427 6.1790 0.00000 428 6.2797 0.00000 429 6.3643 0.00000 430 6.4453 0.00000 431 6.4916 0.00000 432 6.5966 0.00000 433 6.6179 0.00000 434 6.6503 0.00000 435 6.6724 0.00000 436 6.7067 0.00000 437 6.7203 0.00000 438 6.7504 0.00000 439 6.7975 0.00000 440 6.8284 0.00000 441 6.8495 0.00000 442 6.8939 0.00000 443 6.9822 0.00000 444 7.1009 0.00000 445 7.1501 0.00000 446 7.2003 0.00000 447 7.2917 0.00000 448 7.3421 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -22.9000 1.00000 2 -22.3199 1.00000 3 -21.5598 1.00000 4 -20.3227 1.00000 5 -10.3149 1.00000 6 -9.9391 1.00000 7 -9.5768 1.00000 8 -9.1937 1.00000 9 -9.1901 1.00000 10 -9.1853 1.00000 11 -7.8795 1.00000 12 -7.8493 1.00000 13 -7.8439 1.00000 14 -7.5183 1.00000 15 -7.4957 1.00000 16 -7.4859 1.00000 17 -7.4612 1.00000 18 -7.0444 1.00000 19 -7.0211 1.00000 20 -7.0188 1.00000 21 -7.0145 1.00000 22 -7.0113 1.00000 23 -7.0040 1.00000 24 -6.8244 1.00000 25 -6.7309 1.00000 26 -6.7267 1.00000 27 -6.7220 1.00000 28 -6.7195 1.00000 29 -6.7160 1.00000 30 -6.7014 1.00000 31 -6.6574 1.00000 32 -6.6523 1.00000 33 -6.6503 1.00000 34 -6.6492 1.00000 35 -6.6417 1.00000 36 -6.6390 1.00000 37 -6.5113 1.00000 38 -6.5078 1.00000 39 -6.5053 1.00000 40 -6.5041 1.00000 41 -6.4987 1.00000 42 -6.4815 1.00000 43 -6.4557 1.00000 44 -6.4528 1.00000 45 -6.4442 1.00000 46 -6.2156 1.00000 47 -6.2111 1.00000 48 -6.2067 1.00000 49 -6.2043 1.00000 50 -6.2005 1.00000 51 -6.1949 1.00000 52 -6.1328 1.00000 53 -6.1260 1.00000 54 -6.0822 1.00000 55 -6.0780 1.00000 56 -6.0743 1.00000 57 -6.0289 1.00000 58 -6.0105 1.00000 59 -6.0090 1.00000 60 -6.0067 1.00000 61 -6.0057 1.00000 62 -6.0046 1.00000 63 -5.8040 1.00000 64 -5.7328 1.00000 65 -5.7261 1.00000 66 -5.7101 1.00000 67 -5.7054 1.00000 68 -5.7033 1.00000 69 -5.7020 1.00000 70 -5.6983 1.00000 71 -5.6966 1.00000 72 -5.6840 1.00000 73 -5.6636 1.00000 74 -5.6599 1.00000 75 -5.6213 1.00000 76 -5.5730 1.00000 77 -5.5711 1.00000 78 -5.5644 1.00000 79 -5.5588 1.00000 80 -5.5555 1.00000 81 -5.5499 1.00000 82 -5.4447 1.00000 83 -5.4405 1.00000 84 -5.4218 1.00000 85 -5.2324 1.00000 86 -5.2180 1.00000 87 -5.2113 1.00000 88 -5.1348 1.00000 89 -5.0942 1.00000 90 -5.0900 1.00000 91 -5.0871 1.00000 92 -5.0856 1.00000 93 -5.0814 1.00000 94 -5.0731 1.00000 95 -5.0698 1.00000 96 -5.0634 1.00000 97 -5.0572 1.00000 98 -5.0431 1.00000 99 -4.9450 1.00000 100 -4.9383 1.00000 101 -4.9360 1.00000 102 -4.8515 1.00000 103 -4.8193 1.00000 104 -4.7528 1.00000 105 -4.7465 1.00000 106 -4.7436 1.00000 107 -4.7343 1.00000 108 -4.7263 1.00000 109 -4.7205 1.00000 110 -4.6800 1.00000 111 -4.5893 1.00000 112 -4.5873 1.00000 113 -4.5678 1.00000 114 -4.4665 1.00000 115 -4.4633 1.00000 116 -4.4430 1.00000 117 -4.3681 1.00000 118 -4.3638 1.00000 119 -4.3627 1.00000 120 -4.3584 1.00000 121 -4.3573 1.00000 122 -4.3530 1.00000 123 -4.3514 1.00000 124 -4.3492 1.00000 125 -4.3419 1.00000 126 -4.3390 1.00000 127 -4.3364 1.00000 128 -4.3191 1.00000 129 -4.2343 1.00000 130 -4.0853 1.00000 131 -4.0631 1.00000 132 -4.0572 1.00000 133 -4.0354 1.00000 134 -4.0334 1.00000 135 -4.0259 1.00000 136 -4.0217 1.00000 137 -4.0140 1.00000 138 -3.9958 1.00000 139 -3.9758 1.00000 140 -3.9651 1.00000 141 -3.8915 1.00000 142 -3.8873 1.00000 143 -3.8798 1.00000 144 -3.8776 1.00000 145 -3.8705 1.00000 146 -3.8681 1.00000 147 -3.7946 1.00000 148 -3.7910 1.00000 149 -3.7862 1.00000 150 -3.7839 1.00000 151 -3.7819 1.00000 152 -3.7789 1.00000 153 -3.7753 1.00000 154 -3.7589 1.00000 155 -3.7488 1.00000 156 -3.7188 1.00000 157 -3.7111 1.00000 158 -3.7049 1.00000 159 -3.7032 1.00000 160 -3.6881 1.00000 161 -3.6847 1.00000 162 -3.6466 1.00000 163 -3.6361 1.00000 164 -3.6232 1.00000 165 -3.5680 1.00000 166 -3.5643 1.00000 167 -3.5263 1.00000 168 -3.5034 1.00000 169 -3.4993 1.00000 170 -3.4945 1.00000 171 -3.4928 1.00000 172 -3.4875 1.00000 173 -3.4830 1.00000 174 -3.4806 1.00000 175 -3.4772 1.00000 176 -3.4681 1.00000 177 -3.4541 1.00000 178 -3.4508 1.00000 179 -3.4378 1.00000 180 -3.4035 1.00000 181 -3.4007 1.00000 182 -3.3964 1.00000 183 -3.3510 1.00000 184 -3.3455 1.00000 185 -3.3341 1.00000 186 -3.3178 1.00000 187 -3.3152 1.00000 188 -3.3020 1.00000 189 -3.2636 1.00000 190 -3.2506 1.00000 191 -3.2069 1.00000 192 -3.1790 1.00000 193 -3.1729 1.00000 194 -3.1648 1.00000 195 -3.1583 1.00000 196 -3.1465 1.00000 197 -3.0601 1.00000 198 -3.0562 1.00000 199 -3.0527 1.00000 200 -3.0486 1.00000 201 -3.0413 1.00000 202 -3.0211 1.00000 203 -2.9846 1.00000 204 -2.9764 1.00000 205 -2.9495 1.00000 206 -2.8999 1.00000 207 -2.8758 1.00000 208 -2.8710 1.00000 209 -2.7808 1.00000 210 -2.7573 1.00000 211 -2.7536 1.00000 212 -2.7047 1.00000 213 -2.5068 1.00000 214 -2.4963 1.00000 215 -2.4864 1.00000 216 -2.4320 1.00000 217 -2.4251 1.00000 218 -2.4219 1.00000 219 -2.4158 1.00000 220 -2.4112 1.00000 221 -2.4061 1.00000 222 -2.3836 1.00000 223 -2.3762 1.00000 224 -2.3676 1.00000 225 -2.3335 1.00000 226 -2.3256 1.00000 227 -2.3087 1.00000 228 -2.2954 1.00000 229 -2.2850 1.00000 230 -2.2741 1.00000 231 -2.2643 1.00000 232 -2.2602 1.00000 233 -2.2537 1.00000 234 -2.2432 1.00000 235 -2.2385 1.00000 236 -2.2256 1.00000 237 -2.2218 1.00000 238 -2.1608 1.00000 239 -2.1454 1.00000 240 -2.1363 1.00000 241 -2.1285 1.00000 242 -2.1255 1.00000 243 -2.1235 1.00000 244 -2.1119 1.00000 245 -2.1013 1.00000 246 -2.0667 1.00000 247 -2.0028 1.00000 248 -2.0000 1.00000 249 -1.9910 1.00000 250 -1.9867 1.00000 251 -1.9829 1.00000 252 -1.9747 1.00000 253 -1.9653 1.00000 254 -1.9378 1.00000 255 -1.9375 1.00000 256 -1.9326 1.00000 257 -1.9227 1.00000 258 -1.9133 1.00000 259 -1.8927 1.00000 260 -1.8891 1.00000 261 -1.8828 1.00000 262 -1.6653 1.00000 263 -1.6488 1.00000 264 -1.6261 1.00000 265 -1.5483 1.00000 266 -1.5424 1.00000 267 -1.5386 1.00000 268 -1.4960 1.00000 269 -1.4880 1.00000 270 -1.4830 1.00000 271 -1.4805 1.00000 272 -1.4769 1.00000 273 -1.4535 1.00000 274 -1.3864 1.00000 275 -1.3823 1.00000 276 -1.3648 1.00000 277 -1.2817 1.00000 278 -1.2724 1.00000 279 -1.2672 1.00000 280 -1.2623 1.00000 281 -1.2583 1.00000 282 -1.2535 1.00000 283 -1.2464 1.00000 284 -1.2407 1.00000 285 -1.2172 1.00000 286 -1.1591 1.00000 287 -1.1369 1.00000 288 -1.1272 1.00000 289 -1.1142 1.00000 290 -1.1116 1.00000 291 -1.1052 1.00000 292 -1.1017 1.00000 293 -1.0950 1.00000 294 -1.0930 1.00000 295 -1.0899 1.00000 296 -1.0859 1.00000 297 -1.0646 1.00000 298 -1.0565 1.00000 299 -1.0549 1.00000 300 -1.0482 1.00000 301 -1.0052 1.00000 302 -0.9942 1.00000 303 -0.9653 1.00000 304 -0.8921 1.00000 305 -0.8222 1.00000 306 -0.8140 1.00000 307 -0.8042 1.00000 308 -0.7963 1.00000 309 -0.7927 1.00000 310 -0.7481 1.00000 311 -0.7012 1.00000 312 -0.6952 1.00000 313 -0.6859 1.00000 314 -0.6279 1.00000 315 -0.6173 1.00000 316 -0.6147 1.00000 317 -0.6113 1.00000 318 -0.6058 1.00000 319 -0.5880 1.00000 320 -0.5836 1.00000 321 -0.5777 1.00000 322 -0.5596 1.00000 323 -0.5234 1.00000 324 -0.5161 1.00000 325 -0.5121 1.00000 326 -0.5082 1.00000 327 -0.5010 1.00000 328 -0.4917 1.00000 329 -0.4797 1.00000 330 -0.4728 1.00000 331 -0.4633 1.00000 332 -0.4580 1.00000 333 -0.4554 1.00000 334 -0.4527 1.00001 335 -0.4501 1.00001 336 -0.4435 1.00002 337 -0.4396 1.00003 338 -0.4371 1.00004 339 -0.4343 1.00006 340 -0.4127 1.00058 341 -0.4064 1.00104 342 -0.4005 1.00176 343 -0.2919 0.69154 344 -0.1752 -0.00568 345 -0.1690 -0.00361 346 -0.1653 -0.00272 347 -0.1593 -0.00165 348 -0.1563 -0.00127 349 -0.1380 -0.00022 350 -0.1145 -0.00001 351 -0.1125 -0.00001 352 -0.0798 -0.00000 353 0.1574 -0.00000 354 0.1605 -0.00000 355 0.1745 -0.00000 356 0.1786 -0.00000 357 0.1797 -0.00000 358 0.1859 -0.00000 359 0.3839 -0.00000 360 0.3934 -0.00000 361 0.4010 -0.00000 362 0.4058 -0.00000 363 0.4096 -0.00000 364 0.4106 -0.00000 365 0.5109 -0.00000 366 0.5306 -0.00000 367 0.5950 -0.00000 368 0.9192 -0.00000 369 0.9356 -0.00000 370 1.0434 -0.00000 371 1.4244 0.00000 372 1.4346 0.00000 373 1.4461 0.00000 374 1.4564 0.00000 375 1.4593 0.00000 376 1.6045 0.00000 377 1.8375 0.00000 378 2.4436 0.00000 379 2.4838 0.00000 380 2.5295 0.00000 381 2.6079 0.00000 382 2.6365 0.00000 383 2.7664 0.00000 384 3.0115 0.00000 385 3.0153 0.00000 386 3.0170 0.00000 387 3.4820 0.00000 388 3.4869 0.00000 389 3.4948 0.00000 390 3.6979 0.00000 391 3.7082 0.00000 392 3.7276 0.00000 393 3.7495 0.00000 394 3.7559 0.00000 395 3.8888 0.00000 396 3.9462 0.00000 397 3.9561 0.00000 398 3.9666 0.00000 399 4.3572 0.00000 400 4.3652 0.00000 401 4.3747 0.00000 402 4.6111 0.00000 403 4.6500 0.00000 404 4.6627 0.00000 405 4.6880 0.00000 406 4.8609 0.00000 407 5.0312 0.00000 408 5.2000 0.00000 409 5.3034 0.00000 410 5.3339 0.00000 411 5.4465 0.00000 412 5.5752 0.00000 413 5.6910 0.00000 414 5.7211 0.00000 415 5.7394 0.00000 416 5.7760 0.00000 417 5.8225 0.00000 418 5.8447 0.00000 419 5.9127 0.00000 420 5.9437 0.00000 421 5.9895 0.00000 422 6.0546 0.00000 423 6.1503 0.00000 424 6.1817 0.00000 425 6.2723 0.00000 426 6.3417 0.00000 427 6.3703 0.00000 428 6.3935 0.00000 429 6.4053 0.00000 430 6.4208 0.00000 431 6.4611 0.00000 432 6.5171 0.00000 433 6.5462 0.00000 434 6.5516 0.00000 435 6.5818 0.00000 436 6.6300 0.00000 437 6.6959 0.00000 438 6.7424 0.00000 439 6.8552 0.00000 440 6.9090 0.00000 441 6.9217 0.00000 442 7.0070 0.00000 443 7.3876 0.00000 444 7.5370 0.00000 445 7.6460 0.00000 446 7.8613 0.00000 447 7.8578 0.00000 448 7.9264 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 -6.722 0.000 -0.001 -0.012 0.000 -6.818 0.000 -0.001 0.000 -6.607 -0.000 0.001 -0.012 0.000 -6.706 -0.000 -0.001 -0.000 -6.599 -0.000 0.001 -0.001 -0.000 -6.698 -0.012 0.001 -0.000 -6.609 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.722 0.000 -0.012 0.001 -6.818 0.000 -0.001 -0.012 0.000 -6.898 0.000 -0.001 0.000 -6.706 -0.000 0.001 -0.012 0.000 -6.789 -0.000 -0.001 -0.000 -6.698 -0.000 0.001 -0.001 -0.000 -6.782 -0.012 0.001 -0.000 -6.708 0.000 -0.011 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.818 0.000 -0.011 0.001 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.722 0.000 -0.001 -0.012 0.000 -6.818 0.000 -0.001 0.000 -6.607 -0.000 0.001 -0.012 0.000 -6.706 -0.000 -0.001 -0.000 -6.599 -0.000 0.001 -0.001 -0.000 -6.698 -0.012 0.001 -0.000 -6.609 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.722 0.000 -0.012 0.001 -6.818 0.000 -0.001 -0.012 0.000 -6.898 0.000 -0.001 0.000 -6.706 -0.000 0.001 -0.012 0.000 -6.789 -0.000 -0.001 -0.000 -6.698 -0.000 0.001 -0.001 -0.000 -6.782 -0.012 0.001 -0.000 -6.708 0.000 -0.011 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.818 0.000 -0.011 0.001 -0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.183 0.005 -0.006 -0.240 0.002 -2.145 -0.004 0.004 0.055 -0.002 0.002 -0.001 0.000 0.000 -0.051 -0.000 0.005 4.037 -0.004 0.010 -0.238 -0.004 -2.245 0.003 -0.006 0.061 0.000 0.000 -0.272 0.001 0.000 0.016 -0.006 -0.004 4.388 -0.003 0.004 0.004 0.003 -2.806 0.002 -0.002 0.843 -0.137 -0.000 -0.337 0.000 -0.000 -0.240 0.010 -0.003 4.017 0.007 0.063 -0.006 0.002 -2.232 -0.005 -0.002 -0.000 0.000 0.000 -0.273 0.000 0.002 -0.238 0.004 0.007 3.183 -0.002 0.053 -0.002 -0.005 -2.145 -0.002 0.001 -0.050 -0.001 0.000 0.003 -2.145 -0.004 0.004 0.063 -0.002 2.740 0.003 -0.002 0.071 0.002 -0.000 -0.000 -0.000 -0.000 0.051 0.000 -0.004 -2.245 0.003 -0.006 0.053 0.003 2.280 -0.002 0.005 0.073 -0.001 0.000 0.258 -0.001 -0.000 -0.018 0.004 0.003 -2.806 0.002 -0.002 -0.002 -0.002 3.001 -0.001 0.001 -0.730 0.095 -0.000 0.390 -0.000 0.000 0.055 -0.006 0.002 -2.232 -0.005 0.071 0.005 -0.001 2.272 0.004 0.002 -0.000 -0.000 0.000 0.259 0.000 -0.002 0.061 -0.002 -0.005 -2.145 0.002 0.073 0.001 0.004 2.741 0.001 -0.000 0.050 0.000 -0.000 -0.003 0.002 0.000 0.843 -0.002 -0.002 -0.000 -0.001 -0.730 0.002 0.001 2.329 -0.474 0.000 0.193 0.000 -0.000 -0.001 0.000 -0.137 -0.000 0.001 -0.000 0.000 0.095 -0.000 -0.000 -0.474 0.120 -0.000 -0.069 0.000 0.000 0.000 -0.272 -0.000 0.000 -0.050 -0.000 0.258 -0.000 -0.000 0.050 0.000 -0.000 0.281 0.000 -0.000 -0.015 0.000 0.001 -0.337 0.000 -0.001 -0.000 -0.001 0.390 0.000 0.000 0.193 -0.069 0.000 0.156 -0.000 0.000 -0.051 0.000 0.000 -0.273 0.000 0.051 -0.000 -0.000 0.259 -0.000 0.000 0.000 -0.000 -0.000 0.281 0.000 -0.000 0.016 -0.000 0.000 0.003 0.000 -0.018 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 0.000 0.001 -0.000 -0.000 0.008 -0.000 0.000 0.000 0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.018 0.000 -0.000 -0.000 0.000 -0.000 -0.015 -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) -37.65473 E6 (eV) : -19.8963 E8 (eV) : -17.7584 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385440.15173384688.53333************ -211.37376 296.08296 153.67866 Hartree395603.06488395004.43360************ -87.31195 202.74368 182.16851 E(xc) -2990.87518 -2991.56548 -3010.47632 -0.50210 0.34179 -0.19886 Local ************************799064.95670 272.12221 -492.09715 -344.68626 n-local 309.60606 309.68165 246.53390 -0.50811 0.50517 -0.74459 augment 3336.06834 3337.14130 3449.89071 1.26773 -0.81667 0.51277 Kinetic 9853.54065 9859.12936 10171.61181 26.25015 -6.82567 10.34854 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62649 -39.56213 -26.57184 0.00101 -0.01856 -0.03450 ------------------------------------------------------------------------------------- Total -66.45805 -65.14468 3.80810 -0.05483 -0.08444 1.04426 in kB -34.42906 -33.74865 1.97281 -0.02840 -0.04375 0.54099 external pressure = -22.07 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.637E+00 0.644E-01 0.287E+04 0.642E+00 -.567E-01 -.286E+04 -.103E-01 -.243E-02 -.108E+01 0.186E-03 -.336E-03 -.492E-02 -.159E+00 -.415E+00 0.287E+04 0.158E+00 0.423E+00 -.286E+04 0.175E-03 -.118E-01 -.108E+01 -.136E-03 0.361E-03 -.490E-02 -.394E+00 -.407E+00 0.287E+04 0.388E+00 0.410E+00 -.287E+04 0.992E-02 0.316E-02 -.109E+01 -.411E-03 -.291E-03 -.494E-02 -.242E+00 -.695E+00 0.287E+04 0.235E+00 0.701E+00 -.287E+04 0.511E-02 -.263E-02 -.114E+01 -.306E-03 0.838E-04 -.474E-02 -.660E+00 -.358E-01 0.286E+04 0.654E+00 0.126E-01 -.286E+04 0.297E-02 0.223E-01 -.110E+01 0.143E-03 -.224E-03 -.483E-02 -.153E+01 -.602E+00 0.287E+04 0.146E+01 0.573E+00 -.286E+04 0.637E-01 0.294E-01 -.113E+01 -.938E-04 0.692E-04 -.465E-02 -.944E+00 -.324E-01 0.287E+04 0.940E+00 0.242E-01 -.287E+04 0.374E-02 0.581E-02 -.114E+01 -.127E-03 -.403E-03 -.480E-02 -.648E-01 -.420E+00 0.286E+04 0.442E-01 0.437E+00 -.286E+04 0.160E-01 -.144E-01 -.110E+01 -.647E-04 0.273E-03 -.482E-02 0.101E+00 0.725E+00 0.287E+04 -.106E+00 -.674E+00 -.287E+04 0.393E-02 -.414E-01 -.113E+01 0.162E-03 0.340E-04 -.474E-02 0.410E+00 0.822E+00 0.286E+04 -.399E+00 -.784E+00 -.286E+04 -.143E-01 -.327E-01 -.111E+01 0.337E-03 -.197E-03 -.486E-02 0.238E+00 0.358E+00 0.287E+04 -.233E+00 -.351E+00 -.286E+04 -.384E-02 -.447E-02 -.115E+01 0.281E-03 0.247E-03 -.487E-02 0.588E+00 0.199E+00 0.287E+04 -.610E+00 -.177E+00 -.287E+04 0.222E-01 -.159E-01 -.112E+01 -.112E-03 -.752E-04 -.491E-02 0.535E+00 0.632E-01 0.287E+04 -.490E+00 -.896E-01 -.287E+04 -.367E-01 0.248E-01 -.112E+01 0.829E-04 0.249E-03 -.479E-02 0.637E+00 0.112E+00 0.287E+04 -.632E+00 -.133E+00 -.287E+04 -.972E-03 0.220E-01 -.111E+01 -.300E-04 -.149E-03 -.493E-02 0.101E+01 0.119E+00 0.286E+04 -.973E+00 -.121E+00 -.286E+04 -.329E-01 0.474E-03 -.111E+01 0.750E-04 0.369E-03 -.487E-02 0.941E+00 0.279E+00 0.287E+04 -.943E+00 -.274E+00 -.286E+04 -.134E-02 -.335E-02 -.103E+01 0.146E-04 -.101E-04 -.497E-02 0.407E+00 -.646E+00 0.105E+04 -.409E+00 0.628E+00 -.105E+04 0.264E-02 0.450E-02 -.344E+00 0.295E-03 -.776E-04 -.169E-01 -.156E+01 -.261E+00 0.105E+04 0.158E+01 0.265E+00 -.105E+04 -.140E-01 -.404E-02 -.329E+00 0.918E-04 -.450E-03 -.170E-01 -.191E+01 -.154E+01 0.105E+04 0.190E+01 0.155E+01 -.105E+04 0.553E-02 -.117E-01 -.317E+00 -.665E-04 -.459E-05 -.169E-01 0.335E+01 -.294E+00 0.105E+04 -.335E+01 0.281E+00 -.105E+04 0.157E-01 -.670E-02 -.266E+00 0.279E-05 -.852E-04 -.171E-01 -.739E-01 0.203E+01 0.105E+04 0.455E-01 -.201E+01 -.105E+04 0.201E-01 -.193E-01 -.336E+00 0.497E-04 0.318E-03 -.169E-01 0.299E+01 0.310E+01 0.105E+04 -.299E+01 -.307E+01 -.105E+04 -.959E-02 -.919E-02 -.287E+00 -.761E-04 -.496E-07 -.171E-01 0.365E+00 -.261E+00 0.105E+04 -.347E+00 0.297E+00 -.105E+04 -.750E-02 -.343E-01 -.329E+00 -.310E-03 0.310E-03 -.169E-01 -.134E+00 0.481E+00 0.105E+04 0.222E+00 -.428E+00 -.105E+04 -.420E-01 -.323E-01 -.363E+00 -.135E-03 -.101E-03 -.171E-01 -.291E+01 -.579E+00 0.106E+04 0.290E+01 0.603E+00 -.106E+04 0.130E-01 -.202E-01 -.340E+00 -.374E-04 -.378E-03 -.172E-01 -.580E+00 -.359E+01 0.106E+04 0.584E+00 0.357E+01 -.106E+04 0.150E-02 0.183E-01 -.361E+00 -.380E-03 0.170E-03 -.170E-01 0.112E+01 -.104E+01 0.106E+04 -.115E+01 0.103E+01 -.106E+04 0.271E-02 -.222E-02 -.266E+00 -.582E-04 -.716E-05 -.172E-01 0.194E+01 -.170E+01 0.106E+04 -.195E+01 0.165E+01 -.106E+04 0.105E-01 0.173E-01 -.341E+00 0.152E-03 0.850E-04 -.170E-01 -.281E+01 0.186E+01 0.106E+04 0.281E+01 -.185E+01 -.106E+04 0.216E-01 -.212E-01 -.378E+00 0.778E-04 -.140E-03 -.171E-01 -.205E+00 0.154E+01 0.105E+04 0.197E+00 -.153E+01 -.105E+04 0.129E-01 -.165E-01 -.344E+00 0.316E-03 0.217E-03 -.170E-01 -.133E+00 0.309E+01 0.106E+04 0.625E-01 -.306E+01 -.106E+04 0.378E-01 -.166E-01 -.347E+00 0.133E-03 0.163E-04 -.172E-01 -.207E+00 -.117E+01 0.106E+04 0.221E+00 0.118E+01 -.106E+04 -.732E-02 -.120E-01 -.340E+00 -.542E-04 0.120E-03 -.169E-01 0.192E+01 0.128E+02 -.758E+03 -.213E+01 -.127E+02 0.758E+03 0.217E+00 -.108E+00 0.135E+00 0.145E-04 -.112E-03 -.174E-01 0.112E+02 -.122E+02 -.770E+03 -.112E+02 0.121E+02 0.770E+03 0.430E-02 0.162E+00 0.220E+00 0.251E-04 0.146E-03 -.175E-01 0.158E+02 0.844E+01 -.789E+03 -.155E+02 -.828E+01 0.789E+03 -.278E+00 -.165E+00 0.518E-01 -.624E-04 -.142E-03 -.176E-01 0.624E+01 -.515E+01 -.779E+03 -.622E+01 0.514E+01 0.779E+03 -.211E-01 0.127E-02 0.441E+00 0.105E-03 -.387E-04 -.175E-01 -.218E+01 0.141E+02 -.775E+03 0.223E+01 -.141E+02 0.774E+03 -.455E-01 -.262E-01 0.519E+00 0.986E-04 0.102E-03 -.174E-01 -.751E+00 -.369E+00 -.787E+03 0.771E+00 0.371E+00 0.787E+03 -.144E-01 0.351E-02 0.467E+00 0.883E-04 0.136E-03 -.173E-01 0.407E+01 0.115E+02 -.778E+03 -.406E+01 -.115E+02 0.778E+03 -.126E-02 0.142E-02 0.438E+00 -.502E-04 0.882E-04 -.174E-01 0.496E+01 -.520E+01 -.779E+03 -.492E+01 0.520E+01 0.779E+03 -.449E-01 0.491E-02 0.527E+00 0.254E-03 0.838E-04 -.174E-01 -.108E+02 -.722E+01 -.776E+03 0.108E+02 0.721E+01 0.776E+03 0.562E-02 0.431E-02 0.453E+00 0.373E-04 -.139E-03 -.173E-01 -.132E+02 0.885E+01 -.753E+03 0.132E+02 -.893E+01 0.753E+03 -.448E-03 0.734E-01 0.528E+00 0.742E-04 -.273E-03 -.175E-01 -.667E+01 -.126E+02 -.747E+03 0.666E+01 0.126E+02 0.746E+03 0.157E-01 -.156E-01 0.409E+00 -.165E-03 0.420E-04 -.174E-01 -.330E+01 0.382E+01 -.777E+03 0.333E+01 -.386E+01 0.777E+03 -.355E-01 0.400E-01 0.529E+00 -.265E-04 -.345E-03 -.177E-01 -.526E+01 -.834E+01 -.781E+03 0.526E+01 0.833E+01 0.781E+03 -.276E-02 0.133E-01 0.462E+00 -.216E-03 0.222E-03 -.173E-01 0.195E+01 0.164E+01 -.783E+03 -.198E+01 -.161E+01 0.782E+03 0.345E-01 -.364E-01 0.514E+00 -.249E-03 -.414E-05 -.176E-01 0.992E+00 -.135E+02 -.770E+03 -.106E+01 0.135E+02 0.770E+03 0.635E-01 -.225E-01 0.551E+00 -.124E-03 0.229E-03 -.175E-01 -.385E+01 0.426E+01 -.789E+03 0.385E+01 -.426E+01 0.789E+03 0.906E-02 0.750E-02 0.384E+00 0.202E-03 -.104E-04 -.174E-01 -.368E+02 0.218E+02 -.242E+04 0.373E+02 -.219E+02 0.242E+04 -.484E+00 0.872E-01 0.107E+01 0.594E-04 -.873E-04 -.549E-02 0.574E+01 0.780E+02 -.257E+04 -.557E+01 -.783E+02 0.256E+04 -.178E+00 0.348E+00 0.982E+00 0.132E-03 -.641E-04 -.531E-02 0.598E+02 0.230E+02 -.244E+04 -.600E+02 -.231E+02 0.244E+04 0.165E+00 0.159E+00 0.207E+01 0.181E-03 -.145E-04 -.488E-02 -.312E+02 0.537E+02 -.260E+04 0.312E+02 -.537E+02 0.260E+04 -.308E-02 0.272E-01 0.677E+00 0.140E-03 -.107E-03 -.522E-02 0.107E+02 -.829E+02 -.252E+04 -.105E+02 0.834E+02 0.252E+04 -.179E+00 -.415E+00 0.824E+00 0.448E-04 0.178E-03 -.544E-02 0.489E+01 -.212E+02 -.263E+04 -.490E+01 0.212E+02 0.263E+04 0.155E-01 0.284E-02 0.923E+00 0.838E-04 0.211E-03 -.536E-02 0.428E+02 -.477E+02 -.258E+04 -.430E+02 0.480E+02 0.258E+04 0.142E+00 -.248E+00 0.727E+00 0.899E-04 0.232E-03 -.536E-02 0.172E+01 0.114E+02 -.263E+04 -.172E+01 -.114E+02 0.263E+04 -.343E-02 0.277E-01 0.947E+00 0.834E-04 0.133E-03 -.519E-02 0.315E+02 0.403E+02 -.261E+04 -.317E+02 -.407E+02 0.260E+04 0.182E+00 0.349E+00 0.118E+01 -.320E-04 -.180E-03 -.538E-02 0.350E+02 0.724E+01 -.260E+04 -.354E+02 -.723E+01 0.260E+04 0.370E+00 -.111E-01 0.107E+01 -.760E-04 -.920E-04 -.538E-02 -.692E+01 0.169E+02 -.263E+04 0.691E+01 -.169E+02 0.263E+04 0.520E-02 0.799E-03 0.969E+00 -.244E-03 -.268E-03 -.537E-02 -.535E+02 0.103E+02 -.258E+04 0.536E+02 -.103E+02 0.258E+04 -.741E-01 -.712E-02 0.809E+00 -.167E-03 -.215E-03 -.520E-02 -.560E+01 0.197E+01 -.263E+04 0.560E+01 -.203E+01 0.263E+04 -.351E-02 0.567E-01 0.983E+00 0.374E-04 0.549E-04 -.522E-02 -.439E+02 -.573E+02 -.257E+04 0.439E+02 0.573E+02 0.257E+04 -.100E-01 0.312E-01 0.518E+00 -.121E-03 0.299E-04 -.508E-02 -.910E+00 -.316E+02 -.262E+04 0.944E+00 0.316E+02 0.262E+04 -.336E-01 0.203E-01 0.955E+00 -.205E-03 0.287E-04 -.534E-02 -.110E+02 -.212E+02 -.262E+04 0.109E+02 0.212E+02 0.262E+04 0.322E-01 -.283E-03 0.978E+00 -.203E-04 0.169E-03 -.518E-02 -.484E+02 0.884E+02 -.274E+03 0.524E+02 -.953E+02 0.272E+03 -.400E+01 0.693E+01 0.144E+01 0.148E-04 0.196E-05 0.539E-03 -.472E+02 -.671E+02 -.253E+03 0.509E+02 0.728E+02 0.249E+03 -.370E+01 -.571E+01 0.401E+01 0.102E-04 -.276E-05 0.527E-03 -.367E+02 0.135E+01 -.314E+03 0.437E+02 -.110E+01 0.316E+03 -.704E+01 -.267E+00 -.175E+01 0.124E-03 0.367E-05 0.541E-03 0.523E+02 -.795E+02 -.324E+03 -.558E+02 0.868E+02 0.326E+03 0.347E+01 -.731E+01 -.146E+01 -.249E-04 0.912E-04 0.534E-03 0.306E+01 0.288E+02 -.169E+04 -.341E+02 -.235E+02 0.172E+04 0.308E+02 -.535E+01 -.231E+02 0.213E-03 0.204E-04 0.339E-02 0.142E+03 0.608E+02 -.187E+04 -.160E+03 -.978E+02 0.186E+04 0.184E+02 0.371E+02 0.403E+01 0.103E-03 -.730E-04 0.332E-02 -.315E+03 0.303E+02 -.144E+04 0.362E+03 -.319E+02 0.143E+04 -.474E+02 0.176E+01 0.759E+01 -.355E-04 -.249E-04 0.307E-02 0.138E+03 -.243E+03 -.143E+04 -.160E+03 0.285E+03 0.144E+04 0.224E+02 -.415E+02 -.163E+02 0.210E-05 -.638E-05 0.305E-02 0.906E+02 0.182E+03 -.146E+04 -.951E+02 -.190E+03 0.146E+04 0.582E+01 0.757E+01 -.195E+01 0.306E-04 0.308E-05 0.308E-02 ----------------------------------------------------------------------------------------------- -.187E+02 0.667E+01 0.289E+02 -.995E-13 -.227E-12 -.107E-10 0.187E+02 -.667E+01 -.282E+02 0.429E-03 0.190E-05 -.696E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08035 6.39884 29.04458 -0.005013 0.005047 -0.098388 9.69492 8.79848 29.04405 -0.000570 -0.003389 -0.099277 8.30949 6.39892 29.04435 0.003771 0.005488 -0.099309 6.92313 8.79925 29.04216 -0.002113 0.003367 -0.121105 12.46634 3.99785 29.04643 -0.002826 -0.001267 -0.085204 11.08002 1.59768 29.04328 -0.008774 -0.000078 -0.117453 9.69503 3.99781 29.04282 -0.000877 -0.002898 -0.118616 2.76545 1.59794 29.04669 -0.004756 0.002701 -0.090093 15.23799 8.80002 29.04244 -0.001763 0.010231 -0.112947 13.85201 6.39903 29.04513 -0.002965 0.005825 -0.086674 12.46658 8.79892 29.04288 0.000918 0.003521 -0.114623 5.53723 6.39911 29.04431 0.000354 0.005848 -0.089442 8.30991 1.59711 29.04309 0.007541 -0.001392 -0.118024 6.92356 3.99775 29.04431 0.003435 0.000726 -0.089012 5.53748 1.59719 29.04600 0.002177 -0.001675 -0.088646 4.15107 3.99788 29.04556 -0.003018 0.001662 -0.099795 12.46645 7.19705 2.27392 0.000804 -0.013779 0.049175 11.08184 4.79828 2.27384 0.010384 -0.000216 0.043322 9.69534 7.19786 2.27608 0.002682 -0.004594 0.075466 13.85509 4.79593 2.28118 0.020092 -0.019694 0.112382 11.08005 9.59823 2.27398 -0.008248 -0.003124 0.046541 4.15115 2.40008 2.28151 -0.010985 0.016326 0.099757 8.31053 9.59904 2.27303 0.010124 0.001680 0.038803 12.47208 2.40009 2.27883 0.045102 0.021045 0.079468 8.30970 4.79829 2.27178 0.003386 0.003120 0.038120 6.92408 7.19860 2.27192 0.005443 -0.001209 0.044696 5.53528 4.79655 2.27682 -0.020909 -0.014763 0.086062 15.23828 7.19515 2.27356 -0.000087 -0.038660 0.059345 9.69649 2.39656 2.27345 0.013828 -0.009089 0.044135 13.85321 9.59952 2.27324 0.005630 0.002937 0.041993 6.92016 2.39858 2.27453 -0.032316 0.011668 0.054472 16.62477 9.60033 2.27179 0.006674 0.005571 0.034024 5.52758 3.19612 4.54087 0.002778 -0.000632 0.045916 4.15377 5.58759 4.54497 0.003289 0.007856 0.055019 2.77970 3.20019 4.55938 -0.003293 -0.000936 0.057701 12.46706 5.59399 4.52977 -0.001716 0.000494 0.055795 6.92864 0.79446 4.52319 0.001422 0.004385 0.045374 11.08533 7.99390 4.52657 0.005172 0.006000 0.042701 4.15260 0.78900 4.52828 -0.000230 0.001780 0.054538 13.85774 7.99564 4.52071 0.001362 0.002433 0.044860 9.69694 5.59015 4.52901 -0.000807 -0.005479 0.043029 8.31550 3.18670 4.51523 -0.002995 0.001062 0.041708 6.92821 5.59839 4.52001 0.000229 -0.000920 0.049138 11.08660 3.19041 4.52310 -0.003436 0.000996 0.050712 8.30946 7.99466 4.52653 -0.005848 0.002800 0.044945 1.38058 0.79592 4.52278 -0.001584 0.000875 0.044578 5.53600 7.99932 4.51679 -0.001693 -0.000313 0.045176 9.69801 0.79301 4.53189 0.000867 0.002718 0.039883 6.94747 3.98514 6.78016 0.000087 0.000450 -0.024892 5.54813 1.56520 6.81972 -0.002547 0.011146 0.000082 4.14923 3.98272 6.88751 0.003715 -0.003946 -0.056310 8.31605 1.58330 6.83734 -0.001959 0.005006 -0.002633 5.55222 6.40858 6.81123 -0.007205 -0.013545 0.007897 15.24202 8.79071 6.82976 0.001115 0.005006 -0.012568 13.84416 6.40439 6.82278 0.005777 -0.006337 -0.003056 12.47168 8.78665 6.82807 -0.002059 0.002976 -0.013058 2.76031 1.56643 6.82490 0.003386 0.009458 0.000716 12.44847 3.98933 6.82745 0.006287 -0.000640 -0.006379 11.08263 1.58571 6.83125 -0.006220 -0.000007 -0.007681 9.70214 3.98649 6.83125 -0.007091 0.004962 -0.002921 9.69864 8.78156 6.82966 -0.004839 0.000573 -0.013816 8.31767 6.39017 6.83890 -0.008898 -0.007561 0.012704 6.92697 8.78740 6.82635 0.000117 -0.002042 -0.014736 11.08049 6.38937 6.83198 -0.003557 -0.000018 -0.014576 7.30806 3.40086 9.54446 0.008429 0.076633 -0.079662 7.28809 4.93008 9.21659 0.054116 0.019953 -0.143907 5.20024 4.17642 9.37688 -0.088644 -0.022876 -0.116324 3.83914 4.98967 9.31219 -0.024098 -0.052477 0.013412 6.81136 4.23014 9.72750 -0.194512 -0.059909 -0.817668 4.22784 4.10798 9.13563 -0.173226 0.034304 0.029808 8.53698 4.45344 11.74389 -0.875861 0.185282 0.404980 6.46712 5.70246 12.42452 -0.016744 0.303520 -0.226909 7.08319 4.47077 11.97971 1.303786 -0.503966 1.007273 ----------------------------------------------------------------------------------- total drift: 0.000955 0.000708 -0.002132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3440457941 eV energy without entropy= -455.3458188519 energy(sigma->0) = -455.34463681 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.376 0.215 7.203 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.376 0.215 7.204 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.203 7.795 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.276 7.197 7.839 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.835 35 0.366 0.274 7.193 7.833 36 0.365 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.838 45 0.365 0.272 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.273 7.199 7.838 49 0.377 0.224 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.237 7.169 7.760 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.215 7.200 7.792 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.148 0.612 0.348 2.108 66 1.140 0.622 0.343 2.106 67 1.137 0.715 0.336 2.187 68 1.166 0.621 0.348 2.135 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.622 0.000 0.777 72 0.155 0.623 0.000 0.779 73 0.524 0.691 0.109 1.324 -------------------------------------------------- tot 29.43 21.48 462.33 513.24 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): 6125.253 User time (sec): 4819.080 System time (sec): 1306.173 Elapsed time (sec): 6136.821 Maximum memory used (kb): 223280. Average memory used (kb): N/A Minor page faults: 192557 Major page faults: 9 Voluntary context switches: 3794