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 2024.09.24 05:33:39 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78 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 2.78 25 2.78 19 2.78 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78 23 2.79 5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78 20 2.79 6 0.916 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.78 24 2.79 7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78 22 2.79 9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.78 21 2.78 17 2.78 12 0.166 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.78 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 2.78 29 2.78 31 2.78 14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78 27 2.78 15 0.416 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.79 16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78 22 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.749 0.499 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.499 0.749 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 25 2.77 23 2.77 1 2.78 3 2.78 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 5 2.79 10 2.79 35 2.79 21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.249 0.249 0.079- 33 2.77 24 2.77 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.78 2 2.78 4 2.79 24 0.999 0.250 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.78 5 2.78 6 2.79 35 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 27 2.77 26 2.77 7 2.78 14 2.78 3 2.78 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.78 12 2.78 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 9 2.78 34 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78 24 2.78 6 2.78 7 2.78 13 2.78 30 0.749 0.999 0.078- 37 2.76 40 2.76 29 2.77 21 2.77 48 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.78 11 2.78 9 2.78 31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.78 33 2.78 14 2.78 13 2.78 32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77 28 2.78 6 2.78 4 2.78 9 2.78 33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.84 34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 43 2.78 40 2.78 27 2.78 47 2.78 53 2.78 28 2.79 55 2.80 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 20 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 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 0.583 0.832 0.156- 17 2.76 19 2.77 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- 45 2.77 21 2.77 22 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.582 0.156- 18 2.77 43 2.77 36 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.332 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 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 2.78 49 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.76 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.333 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.082 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 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 0.082 0.156- 47 2.76 42 2.76 40 2.77 44 2.77 46 2.77 32 2.77 37 2.77 30 2.77 29 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.78 65 2.78 50 2.79 53 2.80 51 2.80 50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80 33 2.80 51 0.165 0.415 0.237- 68 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81 35 2.81 33 2.84 34 2.84 52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 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 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 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 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80 39 2.80 58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80 36 2.81 59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.491 0.358 0.326- 69 0.98 66 1.54 67 2.33 49 2.78 66 0.407 0.516 0.317- 69 0.98 65 1.54 67 2.26 49 2.64 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.26 65 2.33 51 2.71 68 0.088 0.531 0.320- 70 0.97 67 1.58 51 2.65 69 0.402 0.441 0.333- 65 0.98 66 0.98 70 0.165 0.437 0.315- 68 0.97 67 1.00 71 0.544 0.458 0.404- 72 0.291 0.589 0.425- 73 0.414 0.462 0.411- 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665595360 0.666054220 0.999935300 0.415689130 0.915963710 0.999891200 0.415683160 0.666077560 0.999916800 0.165619820 0.916086700 0.999828010 0.915680480 0.415992840 0.000063540 0.915634640 0.166072980 0.999922640 0.665719280 0.415973470 0.999878650 0.165658900 0.166090900 0.000095380 0.915548220 0.916104650 0.999827880 0.915582670 0.666019830 0.999962760 0.665648430 0.915996850 0.999872370 0.165592890 0.666066430 0.999896420 0.665741360 0.165934080 0.999903640 0.415687480 0.415944000 0.999891310 0.415652220 0.165951580 0.000036090 0.165616960 0.415952970 0.000060540 0.749075080 0.749198920 0.078290210 0.749138950 0.499295030 0.078309310 0.499118430 0.749250500 0.078338940 0.999265900 0.499180040 0.078536780 0.499041820 0.999231490 0.078308520 0.249031830 0.249498640 0.078633050 0.249147890 0.999370350 0.078265900 0.999409740 0.249556330 0.078527690 0.499125330 0.499229300 0.078169970 0.249052140 0.749372360 0.078162650 0.249036870 0.499231780 0.078305200 0.999075830 0.749163230 0.078196540 0.749185510 0.249300650 0.078284970 0.748994140 0.999379720 0.078267650 0.498815750 0.249358450 0.078298240 0.999011970 0.999561230 0.078182970 0.331550560 0.332592610 0.156533050 0.082983660 0.581794780 0.156565900 0.083527230 0.333003780 0.157322100 0.832562520 0.582220730 0.156141120 0.582861230 0.082410290 0.155927040 0.582959180 0.832189530 0.156016420 0.332824430 0.081823450 0.156136330 0.832871900 0.832514410 0.155761370 0.582986850 0.581819260 0.156062700 0.583473480 0.331531820 0.155562090 0.332784260 0.582847940 0.155633570 0.833384250 0.331882980 0.155914290 0.332506880 0.832429220 0.155939310 0.082547650 0.082664870 0.155933280 0.082079420 0.833040170 0.155540280 0.832842840 0.082335390 0.156152230 0.417861590 0.414879050 0.233390280 0.417956500 0.162857510 0.235047030 0.165290570 0.415076790 0.237439280 0.666941940 0.164564300 0.235535870 0.166124700 0.667626630 0.234405500 0.916248400 0.915429230 0.235275730 0.914263220 0.667008560 0.234997780 0.666547480 0.914959810 0.235270660 0.166663790 0.163059340 0.235347670 0.914315690 0.415286880 0.235388230 0.916389630 0.164917690 0.235402120 0.666995050 0.414930880 0.235263260 0.416751860 0.914468570 0.235344470 0.416848550 0.665584110 0.235428930 0.166488650 0.915112140 0.235166000 0.666014150 0.665232780 0.235415050 0.490589790 0.357641910 0.325706850 0.406555420 0.516115720 0.316712750 0.251779610 0.440244090 0.322341790 0.087800070 0.531036030 0.319951610 0.402092400 0.441136680 0.332864200 0.165380110 0.436932700 0.315409050 0.544423860 0.458279300 0.404119790 0.290966770 0.588879120 0.424570560 0.414249900 0.462497590 0.410784660 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 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) 0.66559536 0.66605422 0.99993530 0.41568913 0.91596371 0.99989120 0.41568316 0.66607756 0.99991680 0.16561982 0.91608670 0.99982801 0.91568048 0.41599284 0.00006354 0.91563464 0.16607298 0.99992264 0.66571928 0.41597347 0.99987865 0.16565890 0.16609090 0.00009538 0.91554822 0.91610465 0.99982788 0.91558267 0.66601983 0.99996276 0.66564843 0.91599685 0.99987237 0.16559289 0.66606643 0.99989642 0.66574136 0.16593408 0.99990364 0.41568748 0.41594400 0.99989131 0.41565222 0.16595158 0.00003609 0.16561696 0.41595297 0.00006054 0.74907508 0.74919892 0.07829021 0.74913895 0.49929503 0.07830931 0.49911843 0.74925050 0.07833894 0.99926590 0.49918004 0.07853678 0.49904182 0.99923149 0.07830852 0.24903183 0.24949864 0.07863305 0.24914789 0.99937035 0.07826590 0.99940974 0.24955633 0.07852769 0.49912533 0.49922930 0.07816997 0.24905214 0.74937236 0.07816265 0.24903687 0.49923178 0.07830520 0.99907583 0.74916323 0.07819654 0.74918551 0.24930065 0.07828497 0.74899414 0.99937972 0.07826765 0.49881575 0.24935845 0.07829824 0.99901197 0.99956123 0.07818297 0.33155056 0.33259261 0.15653305 0.08298366 0.58179478 0.15656590 0.08352723 0.33300378 0.15732210 0.83256252 0.58222073 0.15614112 0.58286123 0.08241029 0.15592704 0.58295918 0.83218953 0.15601642 0.33282443 0.08182345 0.15613633 0.83287190 0.83251441 0.15576137 0.58298685 0.58181926 0.15606270 0.58347348 0.33153182 0.15556209 0.33278426 0.58284794 0.15563357 0.83338425 0.33188298 0.15591429 0.33250688 0.83242922 0.15593931 0.08254765 0.08266487 0.15593328 0.08207942 0.83304017 0.15554028 0.83284284 0.08233539 0.15615223 0.41786159 0.41487905 0.23339028 0.41795650 0.16285751 0.23504703 0.16529057 0.41507679 0.23743928 0.66694194 0.16456430 0.23553587 0.16612470 0.66762663 0.23440550 0.91624840 0.91542923 0.23527573 0.91426322 0.66700856 0.23499778 0.66654748 0.91495981 0.23527066 0.16666379 0.16305934 0.23534767 0.91431569 0.41528688 0.23538823 0.91638963 0.16491769 0.23540212 0.66699505 0.41493088 0.23526326 0.41675186 0.91446857 0.23534447 0.41684855 0.66558411 0.23542893 0.16648865 0.91511214 0.23516600 0.66601415 0.66523278 0.23541505 0.49058979 0.35764191 0.32570685 0.40655542 0.51611572 0.31671275 0.25177961 0.44024409 0.32234179 0.08780007 0.53103603 0.31995161 0.40209240 0.44113668 0.33286420 0.16538011 0.43693270 0.31540905 0.54442386 0.45827930 0.40411979 0.29096677 0.58887912 0.42457056 0.41424990 0.46249759 0.41078466 position of ions in cartesian coordinates (Angst): 11.07162732 6.39514422 29.05053055 9.68630270 8.79465942 29.04924934 8.30100516 6.39536832 29.04999308 6.91449109 8.79584032 29.04741352 12.45809327 3.99417063 0.00184599 11.07216682 1.59455586 29.05016275 9.68669110 3.99398465 29.04888473 2.75736022 1.59472792 0.00277102 15.22897168 8.79601267 29.04740974 13.84302095 6.39481402 29.05132833 12.45776015 8.79497762 29.04870228 5.52821768 6.39526145 29.04940099 8.30085506 1.59322220 29.04961075 6.91445020 3.99370169 29.04925253 5.52823882 1.59339023 0.00104850 4.14199310 3.99378782 0.00175883 12.45806709 7.19346113 2.27451930 11.07344552 4.79399969 2.27507420 9.68710867 7.19395638 2.27593502 13.84594053 4.79289561 2.28168275 11.07201640 9.59415809 2.27505125 4.14407418 2.39557042 2.28447963 8.30223718 9.59549136 2.27381303 12.46375874 2.39612433 2.28141867 8.30120517 4.79336858 2.27102604 6.91532428 7.19512642 2.27081337 5.52851321 4.79339239 2.27495479 15.22960253 7.19311845 2.27179796 9.68813040 2.39366941 2.27436706 13.84403445 9.59558133 2.27386388 6.91262635 2.39422438 2.27475259 16.61696329 9.59732410 2.27140372 5.51957833 3.19340024 4.54766238 4.14518175 5.58612409 4.54861676 2.77204781 3.19734810 4.57058619 12.45804875 5.59021386 4.53627587 6.91896141 0.79126545 4.53005633 11.07641103 7.99029854 4.53265304 4.14357533 0.78563088 4.53613671 13.84896929 7.99341789 4.52524322 9.68880276 5.58635913 4.53399758 8.30674209 3.18321503 4.51945366 6.92053413 5.59623604 4.52153032 11.07942441 3.18658670 4.52968592 8.30100016 7.99259993 4.53041281 1.37344610 0.79370981 4.53023762 5.52792276 7.99846599 4.51882002 9.69006729 0.79054629 4.53659865 6.93265084 3.98347654 6.78055016 5.53663432 1.56368240 6.82868274 4.13351739 3.98537514 6.89818337 8.30657247 1.58007021 6.84288472 5.54276269 6.41024177 6.81004475 15.23299035 8.78952760 6.83532703 13.83387332 6.40430735 6.82725191 12.46197904 8.78502044 6.83517973 2.75169604 1.56562028 6.83741706 12.43904853 3.98739233 6.83859542 11.07413303 1.58346330 6.83899896 9.69505589 3.98397418 6.83496474 9.68979685 8.78030378 6.83732409 8.31119031 6.39063044 6.83977786 6.91872129 8.78648304 6.83213911 11.07171679 6.38725713 6.83937461 7.42168989 3.43391202 9.46256902 7.36850087 4.95550417 9.20126874 5.23192638 4.22701991 9.36480592 3.91720221 5.09876207 9.29536543 6.90337727 4.23559014 9.67050729 4.25566725 4.19522547 9.16339311 8.57642117 4.40018564 11.74065393 6.49034135 5.65414464 12.33479808 7.15657939 4.44068771 11.93428446 -------------------------------------------------------------------------------------------------------- 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 4728 (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) : 0.4220927E+04 (-0.2538633E+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 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14403.593280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107356 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400552.40510590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09305103 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00219943 eigenvalues EBANDS = 2457.88443642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.92707932 eV energy without entropy = 4220.92927875 energy(sigma->0) = 4220.92781247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326337E+04 (-0.3927348E+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 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14403.593280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107356 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400552.40510590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09305103 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00507675 eigenvalues EBANDS = -1868.45953230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.40961321 eV energy without entropy = -105.41468996 energy(sigma->0) = -105.41130546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3212188E+03 (-0.3007719E+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 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14403.593280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107356 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400552.40510590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09305103 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00943586 eigenvalues EBANDS = -2189.68265390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.62837570 eV energy without entropy = -426.63781156 energy(sigma->0) = -426.63152099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8544323E+01 (-0.8401865E+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 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14403.593280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011121 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107356 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400552.40510590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09305103 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01603937 eigenvalues EBANDS = -2198.23358078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.17269908 eV energy without entropy = -435.18873844 energy(sigma->0) = -435.17804553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2925627E+00 (-0.2918707E+00) number of electron 674.0000008 magnetization 69.8810409 augmentation part 188.3714723 magnetization 53.6117905 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem Tr[quadrupol] -14403.593280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10089E+02 rms(broyden)= 0.10089E+02 rms(prec ) = 0.10163E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64107356 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400552.40510590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09305103 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01575543 eigenvalues EBANDS = -2198.52585956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.46526179 eV energy without entropy = -435.48101722 energy(sigma->0) = -435.47051360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4568217E+02 (-0.1078443E+02) number of electron 674.0000008 magnetization 67.0915263 augmentation part 199.5049539 magnetization 51.2967264 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.910154 electrons x Angstroem Tr[quadrupol] -14390.778610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024234 eV added-field ion interaction 43.473514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73148E+01 rms(broyden)= 0.73142E+01 rms(prec ) = 0.78713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.10147451 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399697.85745381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.01367077 PAW double counting = 52186.80474277 -50478.93148961 entropy T*S EENTRO = 0.00567653 eigenvalues EBANDS = -2965.78361131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.78309022 eV energy without entropy = -389.78876674 energy(sigma->0) = -389.78498239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11479 total energy-change (2. order) :-0.4530333E+03 (-0.4848211E+02) number of electron 674.0000008 magnetization 65.5443205 augmentation part 180.6498497 magnetization 45.3189973 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.864221 electrons x Angstroem Tr[quadrupol] -14389.306543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.378416 eV added-field ion interaction -491.710894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15448E+02 rms(broyden)= 0.15447E+02 rms(prec ) = 0.20842E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 1.0595 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 860.56288440 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400546.81010400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.70440824 PAW double counting = 56112.36714974 -54437.24142731 entropy T*S EENTRO = -0.00087553 eigenvalues EBANDS = -1994.26234768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.81641221 eV energy without entropy = -842.81553668 energy(sigma->0) = -842.81612036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.3443155E+03 (-0.1196826E+02) number of electron 674.0000008 magnetization 62.7141038 augmentation part 195.5699092 magnetization 50.4592161 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.307794 electrons x Angstroem Tr[quadrupol] -14404.878446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.155809 eV added-field ion interaction 124.002931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92357E+01 rms(broyden)= 0.92354E+01 rms(prec ) = 0.10363E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 1.3941 0.3260 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1477.49931672 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400260.80283334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34799049 PAW double counting = 58108.60143403 -56458.39537931 entropy T*S EENTRO = -0.00841056 eigenvalues EBANDS = -2527.60692552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.50090756 eV energy without entropy = -498.49249701 energy(sigma->0) = -498.49810404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.7756336E+02 (-0.6743922E+01) number of electron 674.0000008 magnetization 60.0991211 augmentation part 200.2189934 magnetization 49.5990631 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.369112 electrons x Angstroem Tr[quadrupol] -14381.106300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003986 eV added-field ion interaction -16.529338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59016E+01 rms(broyden)= 0.59014E+01 rms(prec ) = 0.78917E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.6739 0.6765 0.3693 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11887150 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399630.49814599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.84958629 PAW double counting = 60889.09327271 -59268.75916950 entropy T*S EENTRO = -0.01502470 eigenvalues EBANDS = -2914.59083957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.93754932 eV energy without entropy = -420.92252461 energy(sigma->0) = -420.93254108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) : 0.2479962E+02 (-0.4270435E+01) number of electron 674.0000008 magnetization 58.2736783 augmentation part 199.5798002 magnetization 44.1121310 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.841092 electrons x Angstroem Tr[quadrupol] -14413.197921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.236139 eV added-field ion interaction -110.274621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44808E+01 rms(broyden)= 0.44804E+01 rms(prec ) = 0.65023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6947 1.7925 0.6075 0.6075 0.3424 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.14143459 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400399.94997762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70880076 PAW double counting = 61349.43794014 -59721.39553964 entropy T*S EENTRO = -0.01243115 eigenvalues EBANDS = -2035.93205749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.13793047 eV energy without entropy = -396.12549933 energy(sigma->0) = -396.13378676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.1094811E+02 (-0.2433559E+01) number of electron 674.0000008 magnetization 56.6749628 augmentation part 199.3232810 magnetization 40.0746397 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.377170 electrons x Angstroem Tr[quadrupol] -14427.464032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055485 eV added-field ion interaction -73.998418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44141E+01 rms(broyden)= 0.44138E+01 rms(prec ) = 0.54574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6615 2.0714 0.6590 0.4443 0.4443 0.1245 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.59829202 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400650.15191813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.97550455 PAW double counting = 61862.92008937 -60236.54007963 entropy T*S EENTRO = -0.01602878 eigenvalues EBANDS = -1811.83958462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18982529 eV energy without entropy = -385.17379651 energy(sigma->0) = -385.18448236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9999 total energy-change (2. order) : 0.1208598E+02 (-0.7564112E+00) number of electron 674.0000008 magnetization 55.6159892 augmentation part 200.4127327 magnetization 39.1256959 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.602219 electrons x Angstroem Tr[quadrupol] -14419.315103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010610 eV added-field ion interaction -34.155350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28288E+01 rms(broyden)= 0.28280E+01 rms(prec ) = 0.35539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 2.0652 0.5502 0.5502 0.4564 0.4564 0.1240 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.48623498 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400451.16204566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.25585772 PAW double counting = 62605.37743237 -60987.83011423 entropy T*S EENTRO = 0.00862276 eigenvalues EBANDS = -2028.10373175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.10384387 eV energy without entropy = -373.11246663 energy(sigma->0) = -373.10671813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.7176891E+00 (-0.3799701E+00) number of electron 674.0000008 magnetization 54.9225356 augmentation part 200.7920193 magnetization 39.0719768 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.102146 electrons x Angstroem Tr[quadrupol] -14412.434157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -4.879027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22415E+01 rms(broyden)= 0.22414E+01 rms(prec ) = 0.27978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6066 2.0723 0.5466 0.5466 0.4919 0.4919 0.1241 0.3421 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77286299 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400284.79010607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89208820 PAW double counting = 62557.20532599 -60940.13482854 entropy T*S EENTRO = -0.00166498 eigenvalues EBANDS = -2221.62911047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.82153295 eV energy without entropy = -373.81986796 energy(sigma->0) = -373.82097795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.6572478E+00 (-0.1457303E+00) number of electron 674.0000008 magnetization 53.4229714 augmentation part 200.8610252 magnetization 37.5591059 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.048803 electrons x Angstroem Tr[quadrupol] -14408.033346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.603041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14276E+01 rms(broyden)= 0.14276E+01 rms(prec ) = 0.16334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 2.1033 0.7850 0.7850 0.4785 0.4785 0.4839 0.1241 0.2607 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25516652 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400196.72753024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.17736263 PAW double counting = 62552.19252984 -60935.21233282 entropy T*S EENTRO = -0.01540397 eigenvalues EBANDS = -2313.69797702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.16428511 eV energy without entropy = -373.14888114 energy(sigma->0) = -373.15915045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.4606754E+01 (-0.1502591E+00) number of electron 674.0000008 magnetization 51.4096374 augmentation part 201.0689388 magnetization 35.6223180 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.329649 electrons x Angstroem Tr[quadrupol] -14400.743197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003179 eV added-field ion interaction 10.827947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12476E+01 rms(broyden)= 0.12475E+01 rms(prec ) = 0.13694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 2.0875 0.9840 0.9840 0.5438 0.5438 0.3586 0.3586 0.1241 0.2515 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47696338 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400050.81942273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.33071894 PAW double counting = 62608.68288592 -60992.29439859 entropy T*S EENTRO = -0.00816656 eigenvalues EBANDS = -2469.00351927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.77103896 eV energy without entropy = -377.76287240 energy(sigma->0) = -377.76831677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.5307143E+01 (-0.1472619E+00) number of electron 674.0000008 magnetization 48.2856406 augmentation part 201.0436699 magnetization 32.9925304 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.691361 electrons x Angstroem Tr[quadrupol] -14397.430520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013983 eV added-field ion interaction 41.273860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11983E+01 rms(broyden)= 0.11982E+01 rms(prec ) = 0.13924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 1.9276 1.2580 1.2580 0.6415 0.6415 0.4246 0.4246 0.1241 0.3028 0.2776 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.91207201 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399978.75138517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07267433 PAW double counting = 62595.23427929 -60977.49236438 entropy T*S EENTRO = -0.01262289 eigenvalues EBANDS = -2574.90473558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07818245 eV energy without entropy = -383.06555956 energy(sigma->0) = -383.07397482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.6638717E+01 (-0.2768965E+00) number of electron 674.0000008 magnetization 46.4059764 augmentation part 200.6800249 magnetization 31.9237296 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.990667 electrons x Angstroem Tr[quadrupol] -14395.882856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028711 eV added-field ion interaction 68.009543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10103E+01 rms(broyden)= 0.10103E+01 rms(prec ) = 0.10806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 1.8491 1.8491 0.6508 0.6508 0.8401 0.7631 0.3653 0.3653 0.1241 0.2707 0.2306 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.63302674 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399950.53523636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.20657715 PAW double counting = 62528.22337822 -60907.50319921 entropy T*S EENTRO = -0.00234415 eigenvalues EBANDS = -2635.60300206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.71689973 eV energy without entropy = -389.71455558 energy(sigma->0) = -389.71611834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.2060848E+01 (-0.6673958E-01) number of electron 674.0000008 magnetization 46.1004227 augmentation part 200.8672938 magnetization 31.7286301 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.130570 electrons x Angstroem Tr[quadrupol] -14395.371665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037393 eV added-field ion interaction 84.360346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99374E+00 rms(broyden)= 0.99262E+00 rms(prec ) = 0.10528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 1.9147 1.9147 0.7744 0.7744 0.6517 0.6517 0.3566 0.3566 0.2740 0.1241 0.2087 0.1817 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.97514762 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399937.17788102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.90733264 PAW double counting = 62525.43624712 -60904.04742504 entropy T*S EENTRO = -0.00785618 eigenvalues EBANDS = -2666.72721305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.77774796 eV energy without entropy = -391.76989179 energy(sigma->0) = -391.77512924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) : 0.4882187E+00 (-0.1337672E-01) number of electron 674.0000008 magnetization 43.6925265 augmentation part 200.5519650 magnetization 29.5696643 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.079336 electrons x Angstroem Tr[quadrupol] -14395.865245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034081 eV added-field ion interaction 83.757718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66006E+00 rms(broyden)= 0.65931E+00 rms(prec ) = 0.68398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6567 1.9897 1.9897 0.6780 0.6780 0.7745 0.7745 0.4504 0.4504 0.4168 0.1241 0.2539 0.2539 0.1912 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.37583218 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399948.79362050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.13264728 PAW double counting = 62521.65071969 -60900.38516500 entropy T*S EENTRO = -0.01096876 eigenvalues EBANDS = -2654.12287406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.28952923 eV energy without entropy = -391.27856046 energy(sigma->0) = -391.28587297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11675 total energy-change (2. order) :-0.3750063E+01 (-0.5812847E-01) number of electron 674.0000008 magnetization 39.8978689 augmentation part 200.6647202 magnetization 26.4943857 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.164619 electrons x Angstroem Tr[quadrupol] -14393.986635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039679 eV added-field ion interaction 83.426208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73350E+00 rms(broyden)= 0.73347E+00 rms(prec ) = 0.80534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 2.2465 2.2465 0.9646 0.9646 0.7753 0.6373 0.6373 0.3900 0.3900 0.3805 0.1241 0.2514 0.2514 0.1944 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.03872363 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399918.24851625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22149538 PAW double counting = 62533.49116689 -60912.60158562 entropy T*S EENTRO = -0.01579430 eigenvalues EBANDS = -2684.78898191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.03959225 eV energy without entropy = -395.02379795 energy(sigma->0) = -395.03432749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12791 total energy-change (2. order) :-0.3805906E+01 (-0.1306245E+00) number of electron 674.0000008 magnetization 35.6020683 augmentation part 200.4877065 magnetization 23.7294562 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.146878 electrons x Angstroem Tr[quadrupol] -14393.887588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038480 eV added-field ion interaction 82.155355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62045E+00 rms(broyden)= 0.62015E+00 rms(prec ) = 0.68239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 2.4831 2.4831 1.1375 1.1375 0.6306 0.6306 0.6944 0.5329 0.3880 0.3880 0.1241 0.3286 0.2467 0.2467 0.1924 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.76907061 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399921.15510210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.51240411 PAW double counting = 62449.31952792 -60827.86518870 entropy T*S EENTRO = -0.01683684 eigenvalues EBANDS = -2682.27327326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.84549832 eV energy without entropy = -398.82866148 energy(sigma->0) = -398.83988604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12906 total energy-change (2. order) :-0.4214996E+01 (-0.1418111E+00) number of electron 674.0000008 magnetization 32.1036677 augmentation part 200.3275690 magnetization 21.7802460 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.100901 electrons x Angstroem Tr[quadrupol] -14393.500801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035456 eV added-field ion interaction 59.153838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53137E+00 rms(broyden)= 0.53133E+00 rms(prec ) = 0.56536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 3.0575 2.4038 1.2343 1.2343 0.6343 0.6343 0.6666 0.6666 0.3966 0.3966 0.3814 0.1241 0.2659 0.2462 0.2462 0.1936 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.77057712 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399932.56241632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.46081060 PAW double counting = 62352.19969432 -60729.83471934 entropy T*S EENTRO = -0.01430936 eigenvalues EBANDS = -2649.94403085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.06049389 eV energy without entropy = -403.04618452 energy(sigma->0) = -403.05572410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12372 total energy-change (2. order) :-0.3209151E+01 (-0.8168346E-01) number of electron 674.0000008 magnetization 27.1894696 augmentation part 200.2046981 magnetization 17.9842357 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.007112 electrons x Angstroem Tr[quadrupol] -14393.715752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029672 eV added-field ion interaction 51.109559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54392E+00 rms(broyden)= 0.54391E+00 rms(prec ) = 0.60549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8301 4.3680 2.3005 1.3397 1.3397 0.6486 0.6486 0.7156 0.7156 0.5405 0.3990 0.3990 0.1241 0.3221 0.2502 0.2502 0.1811 0.1931 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.73208149 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399941.36320292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.06156326 PAW double counting = 62292.05683144 -60669.28403199 entropy T*S EENTRO = -0.01803843 eigenvalues EBANDS = -2634.31874772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.26964494 eV energy without entropy = -406.25160651 energy(sigma->0) = -406.26363213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12991 total energy-change (2. order) :-0.3129790E+01 (-0.1284969E+00) number of electron 674.0000008 magnetization 23.3930147 augmentation part 200.0648199 magnetization 16.1986242 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.905710 electrons x Angstroem Tr[quadrupol] -14396.273551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023998 eV added-field ion interaction 78.391013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59445E+00 rms(broyden)= 0.59444E+00 rms(prec ) = 0.68586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 4.9651 2.3968 1.4102 1.4102 0.7436 0.7436 0.6553 0.6553 0.6166 0.3988 0.3988 0.3352 0.1241 0.2836 0.2458 0.2458 0.1926 0.1810 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.01920959 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399960.98224204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80759000 PAW double counting = 62212.94420510 -60589.86583602 entropy T*S EENTRO = -0.02520119 eigenvalues EBANDS = -2643.16106078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39943541 eV energy without entropy = -409.37423422 energy(sigma->0) = -409.39103501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12277 total energy-change (2. order) :-0.1828262E+01 (-0.6946778E-01) number of electron 674.0000008 magnetization 22.2897135 augmentation part 199.9801443 magnetization 16.8289942 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.742467 electrons x Angstroem Tr[quadrupol] -14398.480995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016127 eV added-field ion interaction 75.338107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58255E+00 rms(broyden)= 0.58254E+00 rms(prec ) = 0.66154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 4.9163 2.3647 1.3867 1.3867 0.7456 0.7456 0.6532 0.6532 0.6279 0.3976 0.3976 0.3423 0.1241 0.2888 0.2467 0.2467 0.1926 0.1836 0.1836 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.97417526 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399991.31658898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44829095 PAW double counting = 62125.35090986 -60501.90197342 entropy T*S EENTRO = -0.02246563 eigenvalues EBANDS = -2610.62394574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22769777 eV energy without entropy = -411.20523214 energy(sigma->0) = -411.22020922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.4432672E+00 (-0.6482701E-02) number of electron 674.0000008 magnetization 22.3618244 augmentation part 199.9602004 magnetization 17.4064776 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.699200 electrons x Angstroem Tr[quadrupol] -14399.213000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014302 eV added-field ion interaction 75.120099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55615E+00 rms(broyden)= 0.55615E+00 rms(prec ) = 0.62198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7969 4.9027 2.3635 1.3778 1.3778 0.7543 0.7543 0.6516 0.6516 0.5199 0.6384 0.3973 0.3973 0.3437 0.1241 0.2929 0.2464 0.2464 0.1925 0.1828 0.1828 0.1372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.75799206 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400001.37588927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08658127 PAW double counting = 62101.01418080 -60477.48534289 entropy T*S EENTRO = -0.02274232 eigenvalues EBANDS = -2600.50964457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.67096499 eV energy without entropy = -411.64822266 energy(sigma->0) = -411.66338421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11046 total energy-change (2. order) :-0.9286346E-01 (-0.9106618E-03) number of electron 674.0000008 magnetization 22.2713499 augmentation part 199.9607580 magnetization 17.2875988 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.711264 electrons x Angstroem Tr[quadrupol] -14399.269198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014800 eV added-field ion interaction 78.538369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55101E+00 rms(broyden)= 0.55101E+00 rms(prec ) = 0.61350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 4.9077 2.3636 1.3787 1.3787 0.7525 0.7525 0.6518 0.6518 0.6384 0.4328 0.3973 0.3973 0.3436 0.1241 0.2932 0.2464 0.2464 0.1924 0.1824 0.1824 0.1578 0.0872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.17576386 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400000.89453732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98550682 PAW double counting = 62101.91346756 -60478.38495441 entropy T*S EENTRO = -0.02307970 eigenvalues EBANDS = -2604.39989519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76382844 eV energy without entropy = -411.74074874 energy(sigma->0) = -411.75613521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.5627753E-01 (-0.2232890E-03) number of electron 674.0000008 magnetization 22.4962321 augmentation part 199.9566583 magnetization 17.5610260 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.715017 electrons x Angstroem Tr[quadrupol] -14399.444074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014957 eV added-field ion interaction 81.086081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54316E+00 rms(broyden)= 0.54316E+00 rms(prec ) = 0.59917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 5.1209 2.3440 1.7380 1.4135 1.4135 0.7802 0.7802 0.6197 0.6197 0.6343 0.5531 0.5531 0.3942 0.3942 0.3287 0.1241 0.2847 0.2473 0.2473 0.1817 0.1907 0.1923 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.72331995 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400002.54675856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93156715 PAW double counting = 62101.90060639 -60478.37195005 entropy T*S EENTRO = -0.02335450 eigenvalues EBANDS = -2605.29743629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82010597 eV energy without entropy = -411.79675147 energy(sigma->0) = -411.81232114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12282 total energy-change (2. order) :-0.1499948E+00 (-0.1235985E-02) number of electron 674.0000008 magnetization 23.9312351 augmentation part 199.9739017 magnetization 18.9116267 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.734358 electrons x Angstroem Tr[quadrupol] -14399.136752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015777 eV added-field ion interaction 83.279500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58828E+00 rms(broyden)= 0.58828E+00 rms(prec ) = 0.65573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 5.1537 2.8466 2.3451 1.4303 1.4303 0.8511 0.8511 0.6281 0.6281 0.6380 0.5806 0.5806 0.3942 0.3942 0.3297 0.1241 0.2916 0.2470 0.2470 0.1817 0.1953 0.1953 0.1901 0.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.91591814 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399994.23193273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77870590 PAW double counting = 62098.24808027 -60474.74961974 entropy T*S EENTRO = -0.02163882 eigenvalues EBANDS = -2615.77351373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97010077 eV energy without entropy = -411.94846194 energy(sigma->0) = -411.96288783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12978 total energy-change (2. order) : 0.2640120E+00 (-0.2054733E-02) number of electron 674.0000008 magnetization 21.2200726 augmentation part 199.9905027 magnetization 15.5330372 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.805647 electrons x Angstroem Tr[quadrupol] -14398.447836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018988 eV added-field ion interaction 91.363998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58764E+00 rms(broyden)= 0.58764E+00 rms(prec ) = 0.65355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8275 5.3454 2.3335 1.1972 1.1972 1.4297 1.4297 0.8426 0.8426 0.6303 0.6303 0.6623 0.5752 0.5752 0.3934 0.3934 0.1241 0.3282 0.2983 0.2463 0.2463 0.2302 0.1925 0.1846 0.1846 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.99720463 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399978.97838912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99668170 PAW double counting = 62103.57670695 -60480.02459210 entropy T*S EENTRO = -0.02401674 eigenvalues EBANDS = -2639.11358400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.70608873 eV energy without entropy = -411.68207200 energy(sigma->0) = -411.69808315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14558 total energy-change (2. order) :-0.2737433E+00 (-0.5752812E-02) number of electron 674.0000008 magnetization 19.7111713 augmentation part 199.9683488 magnetization 15.3322012 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.721502 electrons x Angstroem Tr[quadrupol] -14399.806570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015229 eV added-field ion interaction 81.821595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56141E+00 rms(broyden)= 0.56141E+00 rms(prec ) = 0.59048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 5.3072 2.2593 2.3434 1.4312 1.4312 0.8385 0.8385 0.6292 0.6292 0.6623 0.5620 0.5620 0.4412 0.4412 0.3933 0.3933 0.1241 0.3250 0.2977 0.2461 0.2461 0.2345 0.1925 0.1846 0.1846 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.45856082 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400002.80209181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75891450 PAW double counting = 62092.79322814 -60469.34040061 entropy T*S EENTRO = -0.02218955 eigenvalues EBANDS = -2605.68975345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97983202 eV energy without entropy = -411.95764247 energy(sigma->0) = -411.97243550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12843 total energy-change (2. order) :-0.3788404E+00 (-0.1741185E-02) number of electron 674.0000008 magnetization 20.0071152 augmentation part 199.9616512 magnetization 16.3103548 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.690869 electrons x Angstroem Tr[quadrupol] -14400.501755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013963 eV added-field ion interaction 78.347627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53412E+00 rms(broyden)= 0.53412E+00 rms(prec ) = 0.54737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 5.2704 3.9353 2.3745 1.4312 1.4312 0.8144 0.8144 0.8173 0.8173 0.6328 0.6328 0.6785 0.5458 0.5458 0.3935 0.3935 0.3205 0.1241 0.2984 0.2456 0.2456 0.2406 0.1924 0.1845 0.1845 0.1748 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.98585907 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400013.31611729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39465241 PAW double counting = 62090.70050942 -60467.33047520 entropy T*S EENTRO = -0.01837381 eigenvalues EBANDS = -2591.63862696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.35867241 eV energy without entropy = -412.34029860 energy(sigma->0) = -412.35254780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.2231652E+00 (-0.1086588E-03) number of electron 674.0000008 magnetization 18.9587067 augmentation part 199.9628650 magnetization 15.1256232 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.694860 electrons x Angstroem Tr[quadrupol] -14400.418734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014125 eV added-field ion interaction 78.800235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53505E+00 rms(broyden)= 0.53505E+00 rms(prec ) = 0.54901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8687 5.4345 2.3634 2.1937 2.1937 1.4391 1.4391 0.8204 0.8204 0.7241 0.7241 0.6398 0.6398 0.6705 0.5238 0.5238 0.3939 0.3939 0.1241 0.3084 0.3084 0.2459 0.2459 0.2467 0.1923 0.1845 0.1845 0.1751 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.43830440 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400012.23185541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16845333 PAW double counting = 62090.65604433 -60467.26766045 entropy T*S EENTRO = -0.01951774 eigenvalues EBANDS = -2593.18950603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58183763 eV energy without entropy = -412.56231989 energy(sigma->0) = -412.57533172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11882 total energy-change (2. order) :-0.5442786E-01 (-0.5184823E-03) number of electron 674.0000008 magnetization 10.1677453 augmentation part 199.9624085 magnetization 6.7756703 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.680154 electrons x Angstroem Tr[quadrupol] -14400.582683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013534 eV added-field ion interaction 77.132490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53603E+00 rms(broyden)= 0.53603E+00 rms(prec ) = 0.55243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 7.6524 4.2023 4.2023 2.3696 1.4822 1.4822 1.0054 1.0054 0.7642 0.7642 0.7414 0.6415 0.6415 0.5221 0.5221 0.3947 0.3947 0.1241 0.3081 0.3081 0.2469 0.2469 0.2638 0.2584 0.1923 0.1845 0.1845 0.1752 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.77115152 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400013.30049361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12341143 PAW double counting = 62088.10013164 -60464.76710209 entropy T*S EENTRO = -0.01523344 eigenvalues EBANDS = -2590.41203087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63626549 eV energy without entropy = -412.62103205 energy(sigma->0) = -412.63118768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17833 total energy-change (2. order) : 0.1374649E+00 (-0.3465071E-01) number of electron 674.0000008 magnetization 5.2193460 augmentation part 199.9969848 magnetization 3.7276557 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.567800 electrons x Angstroem Tr[quadrupol] -14401.377637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009432 eV added-field ion interaction 62.696934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48893E+00 rms(broyden)= 0.48892E+00 rms(prec ) = 0.55656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 11.4869 3.6850 3.6850 2.1828 1.5448 1.5448 0.9782 0.9782 0.8070 0.7379 0.7379 0.6413 0.6413 0.5632 0.5632 0.3948 0.3948 0.4217 0.1241 0.3068 0.3068 0.2678 0.2465 0.2465 0.2458 0.1923 0.1845 0.1845 0.1748 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.33969773 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400012.36649585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.46300517 PAW double counting = 62027.65626918 -60404.47084393 entropy T*S EENTRO = 0.01060244 eigenvalues EBANDS = -2576.99493527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49880059 eV energy without entropy = -412.50940303 energy(sigma->0) = -412.50233474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17598 total energy-change (2. order) :-0.8417977E+00 (-0.2750502E-01) number of electron 674.0000008 magnetization 6.4421832 augmentation part 199.9922484 magnetization 5.8944685 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.334689 electrons x Angstroem Tr[quadrupol] -14402.454568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003277 eV added-field ion interaction 21.977900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45255E+00 rms(broyden)= 0.45254E+00 rms(prec ) = 0.50337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 12.2490 3.3409 3.3409 2.1067 1.6193 1.6193 1.0033 1.0033 0.7845 0.7845 0.6384 0.6384 0.7517 0.6509 0.6509 0.3956 0.3956 0.4423 0.1241 0.3182 0.3182 0.3163 0.2463 0.2463 0.2422 0.2422 0.1923 0.1845 0.1845 0.1749 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.62681834 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400042.38324062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83364986 PAW double counting = 62032.82387606 -60410.05111913 entropy T*S EENTRO = 0.00808461 eigenvalues EBANDS = -2506.06256735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.34059829 eV energy without entropy = -413.34868290 energy(sigma->0) = -413.34329316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16875 total energy-change (2. order) :-0.1002886E+01 (-0.8938551E-02) number of electron 674.0000008 magnetization 7.5104618 augmentation part 199.9563895 magnetization 6.5817083 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.252402 electrons x Angstroem Tr[quadrupol] -14403.365586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001864 eV added-field ion interaction 10.549856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37142E+00 rms(broyden)= 0.37141E+00 rms(prec ) = 0.39111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 13.0334 3.3753 3.3753 2.0979 1.7337 1.7337 1.0876 1.0876 0.8387 0.8387 0.7528 0.7528 0.6400 0.6400 0.5827 0.5003 0.5003 0.3950 0.3950 0.1241 0.3103 0.3103 0.2647 0.2463 0.2463 0.2501 0.1923 0.1846 0.1846 0.1743 0.1743 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.20018748 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400066.55842044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89670999 PAW double counting = 62066.26004204 -60443.68209570 entropy T*S EENTRO = 0.00547143 eigenvalues EBANDS = -2470.32927926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34348453 eV energy without entropy = -414.34895596 energy(sigma->0) = -414.34530834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17085 total energy-change (2. order) :-0.1274158E+01 (-0.9870487E-02) number of electron 674.0000008 magnetization 5.9246285 augmentation part 199.9434233 magnetization 4.7820419 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.198862 electrons x Angstroem Tr[quadrupol] -14405.300183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001157 eV added-field ion interaction 13.651923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39900E+00 rms(broyden)= 0.39899E+00 rms(prec ) = 0.46421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 14.8071 3.5739 3.5739 2.1084 1.7923 1.7923 1.0396 1.0396 1.0185 1.0185 0.7164 0.7164 0.6413 0.6413 0.5565 0.5565 0.5416 0.3945 0.3945 0.3606 0.1241 0.3037 0.3037 0.2461 0.2461 0.2555 0.2470 0.1923 0.1845 0.1845 0.1749 0.1749 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.30296120 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400085.38000688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69754645 PAW double counting = 62078.92657846 -60456.54130643 entropy T*S EENTRO = 0.00958186 eigenvalues EBANDS = -2454.49689714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61764256 eV energy without entropy = -415.62722441 energy(sigma->0) = -415.62083651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16451 total energy-change (2. order) :-0.4534049E+00 (-0.8506472E-02) number of electron 674.0000008 magnetization 3.8502368 augmentation part 199.9899126 magnetization 2.9170341 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.049361 electrons x Angstroem Tr[quadrupol] -14406.253521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 2.210465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35194E+00 rms(broyden)= 0.35194E+00 rms(prec ) = 0.41667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 17.3803 3.5247 3.5247 1.9431 1.8984 1.8984 1.2115 1.2115 0.9987 0.9987 0.7505 0.7505 0.6391 0.6391 0.6112 0.6112 0.5725 0.4720 0.3951 0.3951 0.1241 0.3177 0.3016 0.3016 0.2464 0.2464 0.2496 0.2461 0.1923 0.1845 0.1845 0.1749 0.1749 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86258851 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400090.12071370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10767731 PAW double counting = 62065.86886471 -60443.80592294 entropy T*S EENTRO = 0.00725684 eigenvalues EBANDS = -2437.85469808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07104741 eV energy without entropy = -416.07830425 energy(sigma->0) = -416.07346636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15660 total energy-change (2. order) :-0.1321185E+00 (-0.3691586E-02) number of electron 674.0000008 magnetization 2.3087315 augmentation part 200.0537323 magnetization 1.7879481 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.023972 electrons x Angstroem Tr[quadrupol] -14407.015076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.574164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31184E+00 rms(broyden)= 0.31184E+00 rms(prec ) = 0.37502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 19.1719 3.4144 3.4144 2.1477 2.1477 1.5197 1.3525 1.3525 1.0020 1.0020 0.7697 0.7697 0.6387 0.6387 0.6393 0.6393 0.6055 0.4802 0.3952 0.3952 0.1241 0.3484 0.3113 0.3113 0.2634 0.2451 0.2451 0.2493 0.2387 0.1923 0.1845 0.1845 0.1748 0.1748 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22634244 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400078.83537941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77123763 PAW double counting = 62072.86144755 -60451.24253710 entropy T*S EENTRO = 0.00555655 eigenvalues EBANDS = -2447.85373347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20316587 eV energy without entropy = -416.20872242 energy(sigma->0) = -416.20501805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14941 total energy-change (2. order) :-0.1285740E+00 (-0.2153341E-02) number of electron 674.0000008 magnetization 1.9357856 augmentation part 200.1102416 magnetization 1.7195913 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.023223 electrons x Angstroem Tr[quadrupol] -14407.194924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.732861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28943E+00 rms(broyden)= 0.28943E+00 rms(prec ) = 0.35694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 19.7924 3.3895 3.3895 2.2323 2.2323 1.4498 1.4498 1.4050 0.9887 0.9887 0.7931 0.7931 0.6386 0.6386 0.6437 0.6437 0.6197 0.4663 0.4663 0.3949 0.3949 0.3317 0.1241 0.3131 0.2868 0.2575 0.2461 0.2461 0.2453 0.2009 0.1923 0.1845 0.1845 0.1748 0.1748 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38504032 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400064.43207562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47213443 PAW double counting = 62088.67870473 -60467.46380862 entropy T*S EENTRO = 0.00449574 eigenvalues EBANDS = -2461.84013077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33173986 eV energy without entropy = -416.33623560 energy(sigma->0) = -416.33323844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13018 total energy-change (2. order) :-0.7698282E-01 (-0.7831223E-03) number of electron 674.0000008 magnetization 1.9375228 augmentation part 200.1301675 magnetization 1.7862604 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.036643 electrons x Angstroem Tr[quadrupol] -14407.017011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.843502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26345E+00 rms(broyden)= 0.26345E+00 rms(prec ) = 0.32692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 20.1993 3.3851 3.3851 2.2897 2.2897 1.5812 1.5812 1.3678 0.9670 0.9670 0.8404 0.8404 0.6396 0.6396 0.7026 0.7026 0.5955 0.5284 0.5284 0.3948 0.3948 0.3563 0.1241 0.3011 0.3011 0.2752 0.2469 0.2469 0.2455 0.2398 0.1923 0.1845 0.1845 0.1748 0.1748 0.1730 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49565774 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400053.19853151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30771194 PAW double counting = 62096.72521836 -60475.65438315 entropy T*S EENTRO = 0.00313204 eigenvalues EBANDS = -2473.95142803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40872268 eV energy without entropy = -416.41185472 energy(sigma->0) = -416.40976669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13044 total energy-change (2. order) :-0.1330690E+00 (-0.8514093E-03) number of electron 674.0000008 magnetization 2.3613556 augmentation part 200.1495473 magnetization 2.1828178 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.059441 electrons x Angstroem Tr[quadrupol] -14406.426077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 4.612724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21502E+00 rms(broyden)= 0.21502E+00 rms(prec ) = 0.26165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 20.4919 3.3853 3.3853 2.3240 2.3240 1.7568 1.7568 1.3708 0.9755 0.9755 0.9364 0.9364 0.7451 0.7451 0.6401 0.6401 0.5810 0.5810 0.5362 0.3950 0.3950 0.4379 0.1241 0.3202 0.3055 0.3055 0.2460 0.2460 0.2565 0.2530 0.2363 0.1923 0.1845 0.1845 0.1749 0.1749 0.1670 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26481545 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400033.87453376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03656202 PAW double counting = 62103.32898689 -60482.37934032 entropy T*S EENTRO = 0.00337819 eigenvalues EBANDS = -2494.78556007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54179165 eV energy without entropy = -416.54516983 energy(sigma->0) = -416.54291771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13452 total energy-change (2. order) :-0.1707500E+00 (-0.1107832E-02) number of electron 674.0000008 magnetization 2.5065099 augmentation part 200.1686822 magnetization 2.1975144 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.099977 electrons x Angstroem Tr[quadrupol] -14405.583071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction 7.758292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17175E+00 rms(broyden)= 0.17175E+00 rms(prec ) = 0.20364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 20.7519 3.3519 3.3519 2.3210 2.3210 1.8029 1.8029 1.4050 0.9924 0.9924 0.9894 0.9894 0.7453 0.7453 0.6399 0.6399 0.5831 0.5831 0.5279 0.3954 0.3954 0.3908 0.3908 0.3550 0.1241 0.3065 0.2870 0.2659 0.2465 0.2465 0.2470 0.2325 0.1923 0.1845 0.1845 0.1748 0.1748 0.1667 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.41019495 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -400008.85789627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70202866 PAW double counting = 62104.95283822 -60484.07740195 entropy T*S EENTRO = 0.00298105 eigenvalues EBANDS = -2522.70918627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71254168 eV energy without entropy = -416.71552273 energy(sigma->0) = -416.71353536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.8772286E-01 (-0.3572079E-03) number of electron 674.0000008 magnetization 2.2460587 augmentation part 200.1768920 magnetization 1.8836978 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.131561 electrons x Angstroem Tr[quadrupol] -14405.022958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction 9.816739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15567E+00 rms(broyden)= 0.15567E+00 rms(prec ) = 0.18636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 21.2991 3.2587 3.2587 2.4651 2.2989 1.8771 1.8771 1.3903 1.1488 1.1488 0.9934 0.9934 0.7676 0.7676 0.6390 0.6390 0.6651 0.6651 0.5499 0.5499 0.4981 0.3949 0.3949 0.3598 0.1241 0.3062 0.3062 0.2985 0.2462 0.2462 0.2567 0.2506 0.2337 0.1923 0.1845 0.1845 0.1748 0.1748 0.1669 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.46842791 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399993.49398639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52296079 PAW double counting = 62101.88158685 -60481.01231028 entropy T*S EENTRO = 0.00307753 eigenvalues EBANDS = -2540.03392088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80026454 eV energy without entropy = -416.80334207 energy(sigma->0) = -416.80129039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12231 total energy-change (2. order) :-0.9329041E-01 (-0.5819061E-03) number of electron 674.0000008 magnetization 1.9224178 augmentation part 200.1957761 magnetization 1.5973254 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.181356 electrons x Angstroem Tr[quadrupol] -14404.166712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction 12.991221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12063E+00 rms(broyden)= 0.12062E+00 rms(prec ) = 0.14150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 21.5717 3.1913 3.1913 2.8235 2.1031 2.1031 2.0494 1.3846 1.2618 1.2618 0.9764 0.9764 0.7935 0.7935 0.6394 0.6394 0.7162 0.7162 0.5670 0.5670 0.4829 0.3950 0.3950 0.4103 0.1241 0.3200 0.3073 0.3073 0.2775 0.2463 0.2463 0.2603 0.2476 0.2330 0.1923 0.1845 0.1845 0.1748 0.1748 0.1668 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.64245411 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399971.55349213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30201058 PAW double counting = 62100.08729113 -60479.27445301 entropy T*S EENTRO = 0.00297185 eigenvalues EBANDS = -2564.96423741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89355495 eV energy without entropy = -416.89652681 energy(sigma->0) = -416.89454557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12656 total energy-change (2. order) :-0.1144486E+00 (-0.7157479E-03) number of electron 674.0000008 magnetization 1.5253878 augmentation part 200.2154761 magnetization 1.2520407 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.241024 electrons x Angstroem Tr[quadrupol] -14403.073772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001699 eV added-field ion interaction 16.546396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82747E-01 rms(broyden)= 0.82745E-01 rms(prec ) = 0.89548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 21.6311 3.1264 3.1264 3.0317 2.6754 2.6754 1.6155 1.6155 1.3112 1.3112 0.9683 0.9683 0.8201 0.8201 0.7645 0.7645 0.6395 0.6395 0.6237 0.6237 0.5074 0.5074 0.3950 0.3950 0.3581 0.1241 0.3146 0.3037 0.3037 0.2647 0.2463 0.2463 0.2487 0.2487 0.2338 0.1923 0.1845 0.1845 0.1748 0.1748 0.1668 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.19689120 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399945.61859136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04704315 PAW double counting = 62099.35552601 -60478.60392861 entropy T*S EENTRO = 0.00238476 eigenvalues EBANDS = -2594.25122863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00800354 eV energy without entropy = -417.01038830 energy(sigma->0) = -417.00879846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12405 total energy-change (2. order) :-0.1070174E+00 (-0.6488610E-03) number of electron 674.0000008 magnetization 0.7866134 augmentation part 200.2234398 magnetization 0.5868700 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.301469 electrons x Angstroem Tr[quadrupol] -14401.764682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002659 eV added-field ion interaction 18.897025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68881E-01 rms(broyden)= 0.68879E-01 rms(prec ) = 0.73152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 22.0239 3.1184 3.1184 3.0728 3.0186 3.0186 1.6422 1.6422 1.3721 1.3721 0.9629 0.9629 0.8726 0.8726 0.7757 0.7757 0.6396 0.6396 0.6575 0.6575 0.5248 0.5248 0.4579 0.3950 0.3950 0.3602 0.1241 0.3104 0.3104 0.2959 0.2462 0.2462 0.2615 0.2519 0.2455 0.2333 0.1923 0.1845 0.1845 0.1748 0.1748 0.1668 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.54656119 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399919.32879201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81407657 PAW double counting = 62097.57877702 -60476.82771251 entropy T*S EENTRO = 0.00198110 eigenvalues EBANDS = -2622.76381224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11502095 eV energy without entropy = -417.11700205 energy(sigma->0) = -417.11568132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.5369561E-01 (-0.3884012E-03) number of electron 674.0000008 magnetization 0.1955433 augmentation part 200.2224541 magnetization 0.1487176 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.329525 electrons x Angstroem Tr[quadrupol] -14400.912624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003177 eV added-field ion interaction 16.722922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52190E-01 rms(broyden)= 0.52188E-01 rms(prec ) = 0.55820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 22.6132 4.3286 3.1372 3.1372 2.6403 2.6403 2.3673 1.5215 1.5215 0.9655 0.9655 1.0616 1.0616 0.8731 0.8731 0.7789 0.7789 0.6395 0.6395 0.6930 0.5888 0.5888 0.4733 0.3950 0.3950 0.3786 0.1241 0.3417 0.3088 0.3088 0.2960 0.2463 0.2463 0.2610 0.2502 0.2440 0.2336 0.1923 0.1845 0.1845 0.1748 0.1748 0.1668 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.37194038 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399906.81181011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70214126 PAW double counting = 62098.09444815 -60477.33631489 entropy T*S EENTRO = 0.00175124 eigenvalues EBANDS = -2633.05477252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16871656 eV energy without entropy = -417.17046779 energy(sigma->0) = -417.16930030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12464 total energy-change (2. order) :-0.1251181E+00 (-0.8680331E-03) number of electron 674.0000008 magnetization 0.2488408 augmentation part 200.2235230 magnetization 0.3088886 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.330017 electrons x Angstroem Tr[quadrupol] -14400.074770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003186 eV added-field ion interaction 10.840048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44111E-01 rms(broyden)= 0.44109E-01 rms(prec ) = 0.51902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 22.5987 3.8529 2.9966 2.9966 2.1427 2.0524 2.0524 1.5010 1.5010 0.9796 0.9796 0.8185 0.8185 0.8314 0.8314 0.5519 0.5519 0.5929 0.5929 0.5243 0.5243 0.0944 0.3828 0.3739 0.3216 0.3008 0.2927 0.1642 0.1669 0.1725 0.1804 0.1864 0.1864 0.2010 0.2706 0.2598 0.2334 0.2531 0.2425 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.48905650 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399896.03069106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51464743 PAW double counting = 62109.86121078 -60489.20549206 entropy T*S EENTRO = 0.00159749 eigenvalues EBANDS = -2637.78806366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29383465 eV energy without entropy = -417.29543214 energy(sigma->0) = -417.29436714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12436 total energy-change (2. order) :-0.5236496E-01 (-0.6569623E-03) number of electron 674.0000008 magnetization 0.4678690 augmentation part 200.2061435 magnetization 0.5020251 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.285422 electrons x Angstroem Tr[quadrupol] -14400.225626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002383 eV added-field ion interaction 8.523657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40460E-01 rms(broyden)= 0.40458E-01 rms(prec ) = 0.51272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 22.3416 4.9613 2.9973 2.9973 2.7429 1.9357 1.9357 1.4420 1.4420 0.9770 0.9770 0.9218 0.9218 0.8145 0.8145 0.5644 0.5644 0.5924 0.5924 0.5389 0.5389 0.0927 0.3816 0.3816 0.3461 0.1641 0.1669 0.1724 0.1803 0.1868 0.1868 0.2007 0.3030 0.3030 0.2868 0.2688 0.2598 0.2333 0.2533 0.2428 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.17346829 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399904.89866241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50478415 PAW double counting = 62106.50230974 -60485.74832848 entropy T*S EENTRO = 0.00170432 eigenvalues EBANDS = -2626.74537516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34619961 eV energy without entropy = -417.34790392 energy(sigma->0) = -417.34676771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11648 total energy-change (2. order) :-0.3015389E-01 (-0.3457595E-03) number of electron 674.0000008 magnetization 0.2352685 augmentation part 200.1961327 magnetization 0.2049251 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.277620 electrons x Angstroem Tr[quadrupol] -14399.899134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002255 eV added-field ion interaction 6.634031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35101E-01 rms(broyden)= 0.35101E-01 rms(prec ) = 0.46573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 22.5436 5.6569 2.9870 2.9870 2.8386 1.9581 1.9581 1.4196 1.4196 0.9855 0.9855 1.0456 1.0456 0.8196 0.8196 0.5646 0.5646 0.5911 0.5911 0.5435 0.5435 0.5367 0.0939 0.3986 0.3643 0.3291 0.1642 0.1669 0.1724 0.1803 0.1864 0.1864 0.2005 0.3037 0.2920 0.2691 0.2751 0.2595 0.2533 0.2442 0.2424 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28397109 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399903.05699705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46128172 PAW double counting = 62108.76734089 -60487.98904831 entropy T*S EENTRO = 0.00158830 eigenvalues EBANDS = -2626.70839006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37635350 eV energy without entropy = -417.37794180 energy(sigma->0) = -417.37688293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.5873811E-01 (-0.2411814E-03) number of electron 674.0000008 magnetization -0.2611758 augmentation part 200.1913364 magnetization -0.2515545 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.264472 electrons x Angstroem Tr[quadrupol] -14399.800725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002046 eV added-field ion interaction 5.530771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26537E-01 rms(broyden)= 0.26536E-01 rms(prec ) = 0.34584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 22.9224 6.5375 2.9835 2.9835 2.9462 1.9691 1.9691 1.5642 1.5642 1.1723 1.1723 0.9894 0.9894 0.8107 0.8107 0.5543 0.5543 0.6008 0.6008 0.5964 0.5964 0.5416 0.0936 0.4172 0.3720 0.3720 0.3210 0.3015 0.2922 0.1642 0.1669 0.1724 0.1803 0.1864 0.1864 0.2008 0.2690 0.2632 0.2335 0.2568 0.2527 0.2425 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.18091981 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399903.66703564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38860058 PAW double counting = 62109.39151648 -60488.62598685 entropy T*S EENTRO = 0.00168466 eigenvalues EBANDS = -2624.96869059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43509161 eV energy without entropy = -417.43677626 energy(sigma->0) = -417.43565316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12435 total energy-change (2. order) :-0.5230165E-01 (-0.4910010E-03) number of electron 674.0000008 magnetization -0.1335134 augmentation part 200.1896798 magnetization -0.0315217 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.224949 electrons x Angstroem Tr[quadrupol] -14400.437155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 14.771638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26708E-01 rms(broyden)= 0.26707E-01 rms(prec ) = 0.30635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 22.8292 7.8644 2.9706 2.9706 2.9763 2.0545 2.0545 1.6746 1.6746 1.1639 1.1639 0.9889 0.9889 0.8166 0.8166 0.7625 0.5760 0.5760 0.5900 0.5900 0.5628 0.5333 0.5333 0.0943 0.4022 0.3673 0.3434 0.1641 0.1669 0.1725 0.1801 0.1864 0.1864 0.2009 0.3132 0.2984 0.2926 0.2696 0.2334 0.2603 0.2424 0.2440 0.2525 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42235214 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399907.62318990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32486966 PAW double counting = 62108.25520162 -60487.52710261 entropy T*S EENTRO = 0.00175412 eigenvalues EBANDS = -2630.20517823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48739326 eV energy without entropy = -417.48914738 energy(sigma->0) = -417.48797797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) :-0.5439715E-01 (-0.2614388E-03) number of electron 674.0000008 magnetization -0.0143341 augmentation part 200.1874798 magnetization 0.0439994 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.191379 electrons x Angstroem Tr[quadrupol] -14400.762798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001071 eV added-field ion interaction 17.135258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18616E-01 rms(broyden)= 0.18615E-01 rms(prec ) = 0.23170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 16.4629 6.5023 2.9382 2.9382 2.4741 1.6738 1.6738 1.4979 1.4979 0.9661 0.9661 0.8575 0.8575 0.6874 0.6874 0.7086 0.7086 0.5646 0.5646 0.5827 0.4680 0.4150 0.1072 0.3757 0.3371 0.3087 0.2965 0.2916 0.1639 0.1669 0.1751 0.1697 0.2113 0.1882 0.1940 0.2610 0.2343 0.2508 0.2432 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.78638172 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399911.35642146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27149283 PAW double counting = 62106.01034050 -60485.27579115 entropy T*S EENTRO = 0.00168141 eigenvalues EBANDS = -2628.84337420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54179042 eV energy without entropy = -417.54347183 energy(sigma->0) = -417.54235089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11141 total energy-change (2. order) :-0.1338729E-01 (-0.9755964E-04) number of electron 674.0000008 magnetization 0.1243635 augmentation part 200.1889471 magnetization 0.1515300 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.172582 electrons x Angstroem Tr[quadrupol] -14401.183082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000871 eV added-field ion interaction 18.026812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16312E-01 rms(broyden)= 0.16311E-01 rms(prec ) = 0.20525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 16.5772 8.2847 3.0402 3.0402 2.4446 1.7037 1.7037 1.5030 1.5030 1.1264 1.1264 0.8568 0.8568 0.8758 0.8758 0.5658 0.5658 0.6233 0.6233 0.5747 0.4699 0.0721 0.4072 0.3913 0.3582 0.3212 0.3009 0.2929 0.2929 0.2161 0.2612 0.2341 0.2470 0.2470 0.2430 0.1875 0.1875 0.1751 0.1640 0.1669 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.67813614 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399917.86541405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27855734 PAW double counting = 62104.37511759 -60483.64016692 entropy T*S EENTRO = 0.00176981 eigenvalues EBANDS = -2623.24707755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55517771 eV energy without entropy = -417.55694751 energy(sigma->0) = -417.55576764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.5170617E-01 (-0.1373398E-03) number of electron 674.0000008 magnetization -0.0105769 augmentation part 200.1867070 magnetization -0.0273353 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.152784 electrons x Angstroem Tr[quadrupol] -14401.184142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction 16.870526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10293E-01 rms(broyden)= 0.10292E-01 rms(prec ) = 0.11266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 16.6083 9.2285 3.0549 3.0549 2.4615 1.7369 1.7369 1.4991 1.4991 1.2113 1.2113 0.8929 0.8929 0.9388 0.9388 0.5810 0.5810 0.6306 0.6306 0.5724 0.4945 0.4732 0.0802 0.4019 0.3857 0.3498 0.3196 0.1640 0.1668 0.1715 0.1755 0.1878 0.1919 0.2068 0.3017 0.2877 0.2728 0.2618 0.2341 0.2473 0.2473 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.52203841 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399918.93927968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21815632 PAW double counting = 62100.29196962 -60479.53437685 entropy T*S EENTRO = 0.00162376 eigenvalues EBANDS = -2621.03091540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60688388 eV energy without entropy = -417.60850764 energy(sigma->0) = -417.60742513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.3045053E-01 (-0.2768123E-04) number of electron 674.0000008 magnetization -0.0022727 augmentation part 200.1878465 magnetization 0.0078614 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.143218 electrons x Angstroem Tr[quadrupol] -14401.190539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 15.814279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64423E-02 rms(broyden)= 0.64419E-02 rms(prec ) = 0.67726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 16.3898 10.0494 3.0585 3.0585 2.4794 2.4794 1.5722 1.5722 1.4446 1.4180 1.0634 1.0634 0.8671 0.8671 0.7716 0.6307 0.6307 0.6562 0.6562 0.6315 0.5853 0.4738 0.0867 0.4165 0.3762 0.3762 0.3351 0.1641 0.1668 0.1714 0.1749 0.1877 0.1926 0.2076 0.3074 0.3019 0.2903 0.2341 0.2664 0.2620 0.2430 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.46587348 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399919.91618331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18784761 PAW double counting = 62098.64187260 -60477.88195405 entropy T*S EENTRO = 0.00173006 eigenvalues EBANDS = -2619.00042074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63733440 eV energy without entropy = -417.63906447 energy(sigma->0) = -417.63791109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) :-0.2236039E-01 (-0.2166983E-04) number of electron 674.0000008 magnetization 0.0282673 augmentation part 200.1879501 magnetization 0.0332619 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.135927 electrons x Angstroem Tr[quadrupol] -14401.210178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 15.009210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49795E-02 rms(broyden)= 0.49792E-02 rms(prec ) = 0.54343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 16.2868 10.7030 3.0789 3.0789 2.7107 2.5247 1.4997 1.4997 1.4882 1.4882 1.0458 1.0458 0.8463 0.8463 0.8254 0.8254 0.6897 0.6897 0.6359 0.6359 0.5797 0.5134 0.4729 0.0867 0.3969 0.3900 0.3577 0.3213 0.1639 0.1668 0.1707 0.1742 0.1877 0.1926 0.2060 0.3000 0.3000 0.2935 0.2339 0.2617 0.2617 0.2430 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.66086488 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399921.07057356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16754918 PAW double counting = 62097.36415734 -60476.59622866 entropy T*S EENTRO = 0.00174584 eigenvalues EBANDS = -2617.05110976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65969479 eV energy without entropy = -417.66144063 energy(sigma->0) = -417.66027674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9190 total energy-change (2. order) :-0.6738516E-02 (-0.9560303E-05) number of electron 674.0000008 magnetization 0.0322879 augmentation part 200.1877032 magnetization 0.0291837 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.132401 electrons x Angstroem Tr[quadrupol] -14401.204962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction 14.619792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53849E-02 rms(broyden)= 0.53847E-02 rms(prec ) = 0.67459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 11.8686 3.8976 2.5479 2.5479 2.4316 2.4316 1.7546 1.1734 1.1734 0.9415 0.9415 1.1653 1.0684 0.8549 0.8549 0.5522 0.5522 0.6056 0.5613 0.5613 0.0789 0.4976 0.3768 0.3647 0.1642 0.1667 0.1733 0.1872 0.1896 0.3332 0.3208 0.3056 0.2960 0.2845 0.2327 0.2593 0.2593 0.2426 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.27147442 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399921.58718831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16165843 PAW double counting = 62097.58078308 -60476.81161739 entropy T*S EENTRO = 0.00172970 eigenvalues EBANDS = -2616.14717318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66643331 eV energy without entropy = -417.66816301 energy(sigma->0) = -417.66700988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8942 total energy-change (2. order) : 0.5089376E-02 (-0.1110620E-04) number of electron 674.0000008 magnetization -0.0418865 augmentation part 200.1878554 magnetization -0.0415205 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.134775 electrons x Angstroem Tr[quadrupol] -14401.246561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000531 eV added-field ion interaction 14.882006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34295E-02 rms(broyden)= 0.34292E-02 rms(prec ) = 0.42067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 13.0530 5.9473 2.2874 2.2874 2.7567 2.4125 1.7841 1.3348 1.2311 1.2311 0.9497 0.9497 0.9328 0.8576 0.8576 0.6578 0.5781 0.5781 0.5957 0.5522 0.5522 0.0808 0.4000 0.1641 0.1667 0.1731 0.1888 0.1864 0.3575 0.3489 0.3311 0.3102 0.2944 0.2944 0.2815 0.2324 0.2608 0.2540 0.2459 0.2459 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.53366932 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.23376407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17532979 PAW double counting = 62099.08731495 -60478.32616449 entropy T*S EENTRO = 0.00171314 eigenvalues EBANDS = -2615.76334251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66134393 eV energy without entropy = -417.66305707 energy(sigma->0) = -417.66191498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7790 total energy-change (2. order) :-0.6449960E-02 (-0.4044225E-05) number of electron 674.0000008 magnetization -0.0077444 augmentation part 200.1888980 magnetization 0.0066725 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.130477 electrons x Angstroem Tr[quadrupol] -14401.253510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction 14.407433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34292E-02 rms(broyden)= 0.34291E-02 rms(prec ) = 0.35609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 12.9613 6.4988 2.4005 2.4005 2.7564 2.4195 1.7586 1.3887 1.3887 1.3836 0.9260 0.9260 0.9541 0.9541 0.8079 0.8079 0.5445 0.5445 0.5950 0.5793 0.5793 0.0762 0.5032 0.3684 0.1641 0.1666 0.1737 0.1870 0.1870 0.3539 0.3389 0.3123 0.3123 0.2977 0.2977 0.2195 0.2724 0.2610 0.2362 0.2482 0.2433 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.05912950 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.73006029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16780735 PAW double counting = 62099.07186652 -60478.31560884 entropy T*S EENTRO = 0.00178042 eigenvalues EBANDS = -2614.78660849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66779389 eV energy without entropy = -417.66957431 energy(sigma->0) = -417.66838736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7304 total energy-change (2. order) :-0.1399579E-02 (-0.2475507E-05) number of electron 674.0000008 magnetization 0.0060332 augmentation part 200.1888574 magnetization 0.0113868 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.130186 electrons x Angstroem Tr[quadrupol] -14401.223649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction 13.986869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15916E-02 rms(broyden)= 0.15914E-02 rms(prec ) = 0.17988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 13.0881 6.5859 2.4567 2.4567 2.7750 2.3836 1.8401 1.8401 1.3050 1.3050 0.9184 0.9184 0.9744 0.9744 0.7799 0.7799 0.6464 0.6464 0.0749 0.5902 0.5504 0.5504 0.4847 0.4847 0.3667 0.3667 0.1641 0.1666 0.1737 0.1870 0.1870 0.3326 0.2131 0.3116 0.3060 0.2946 0.2946 0.2694 0.2603 0.2351 0.2480 0.2469 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.63856774 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.89676899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16723475 PAW double counting = 62099.75930168 -60479.00283916 entropy T*S EENTRO = 0.00173688 eigenvalues EBANDS = -2614.20032631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66919347 eV energy without entropy = -417.67093035 energy(sigma->0) = -417.66977243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6508 total energy-change (2. order) :-0.4336875E-03 (-0.9100482E-06) number of electron 674.0000008 magnetization 0.0016890 augmentation part 200.1886676 magnetization 0.0038327 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.130179 electrons x Angstroem Tr[quadrupol] -14401.215044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction 13.986086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12764E-02 rms(broyden)= 0.12762E-02 rms(prec ) = 0.13895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 13.0573 7.1313 2.5407 2.5407 2.6973 2.3797 2.2175 1.6751 1.2651 1.1580 1.1580 0.9187 0.9187 1.1153 0.8911 0.8111 0.8111 0.6536 0.5981 0.5091 0.5091 0.5562 0.5374 0.0747 0.3858 0.3567 0.3567 0.3314 0.1641 0.1666 0.1735 0.1868 0.1868 0.2070 0.3083 0.2964 0.2924 0.2811 0.2683 0.2604 0.2341 0.2431 0.2480 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.63778480 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.96195520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16823237 PAW double counting = 62100.21513540 -60479.45786636 entropy T*S EENTRO = 0.00173944 eigenvalues EBANDS = -2614.13659754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66962716 eV energy without entropy = -417.67136660 energy(sigma->0) = -417.67020697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6340 total energy-change (2. order) :-0.7185079E-03 (-0.5198522E-06) number of electron 674.0000008 magnetization 0.0169601 augmentation part 200.1887378 magnetization 0.0192343 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.130341 electrons x Angstroem Tr[quadrupol] -14401.188218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction 13.614581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12042E-02 rms(broyden)= 0.12040E-02 rms(prec ) = 0.14933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 7.0463 5.7691 2.1873 2.1873 2.3811 1.4680 1.4680 1.6405 1.6405 1.5454 0.9848 0.9848 0.8062 0.8062 0.7653 0.6437 0.6437 0.6931 0.6289 0.5461 0.0685 0.4851 0.3959 0.3959 0.3666 0.1733 0.1639 0.1665 0.1866 0.3338 0.2120 0.3122 0.2978 0.2840 0.2840 0.2740 0.2603 0.2343 0.2473 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.26627900 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.97985077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16785188 PAW double counting = 62100.14854319 -60479.38957773 entropy T*S EENTRO = 0.00174455 eigenvalues EBANDS = -2613.74923572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67034567 eV energy without entropy = -417.67209022 energy(sigma->0) = -417.67092718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6574 total energy-change (2. order) :-0.3797298E-03 (-0.7350873E-06) number of electron 674.0000008 magnetization 0.0153071 augmentation part 200.1887633 magnetization 0.0134779 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.130910 electrons x Angstroem Tr[quadrupol] -14401.153280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 13.283394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77556E-03 rms(broyden)= 0.77523E-03 rms(prec ) = 0.86037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0065 7.4735 5.7565 2.2313 2.2313 2.3866 1.4651 1.4651 1.6604 1.6604 1.5440 0.9920 0.9920 0.7943 0.7943 0.7773 0.7773 0.6286 0.6286 0.6703 0.5524 0.5524 0.0669 0.4081 0.4081 0.3649 0.1639 0.1734 0.1664 0.1847 0.2081 0.3350 0.3178 0.3178 0.2969 0.2840 0.2840 0.2718 0.2603 0.2345 0.2470 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.93508800 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.83555501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16720846 PAW double counting = 62099.85732351 -60479.09522023 entropy T*S EENTRO = 0.00173999 eigenvalues EBANDS = -2613.56521006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67072540 eV energy without entropy = -417.67246538 energy(sigma->0) = -417.67130539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5227 total energy-change (2. order) :-0.4278539E-03 (-0.4032817E-06) number of electron 674.0000008 magnetization 0.0102499 augmentation part 200.1888130 magnetization 0.0081235 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.130558 electrons x Angstroem Tr[quadrupol] -14401.150978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction 13.247733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78251E-03 rms(broyden)= 0.78222E-03 rms(prec ) = 0.10289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 7.8450 5.7250 2.2133 2.2133 2.3097 2.3097 1.4790 1.4790 1.6712 1.5267 1.0554 1.0554 0.9992 0.8304 0.8304 0.7836 0.6556 0.6556 0.6715 0.5699 0.5602 0.0669 0.4750 0.3998 0.3998 0.3648 0.1734 0.1639 0.1662 0.1848 0.3350 0.1973 0.3147 0.2995 0.2930 0.2786 0.2786 0.2346 0.2410 0.2469 0.2598 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.89942938 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.88887892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16694920 PAW double counting = 62099.91509474 -60479.15349049 entropy T*S EENTRO = 0.00173447 eigenvalues EBANDS = -2613.47589156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67115325 eV energy without entropy = -417.67288771 energy(sigma->0) = -417.67173140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5262 total energy-change (2. order) :-0.4371670E-03 (-0.5203415E-06) number of electron 674.0000008 magnetization 0.0034654 augmentation part 200.1889135 magnetization 0.0018013 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.131114 electrons x Angstroem Tr[quadrupol] -14401.112609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction 12.912946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43424E-03 rms(broyden)= 0.43372E-03 rms(prec ) = 0.49321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0477 8.5970 6.1512 2.4086 2.4086 2.2252 2.2252 1.4337 1.4337 1.6104 1.5658 1.2177 1.0384 1.0384 0.8363 0.8363 0.7861 0.6563 0.6563 0.6962 0.0634 0.5866 0.5491 0.5491 0.4354 0.4209 0.1639 0.1663 0.1735 0.1846 0.1973 0.3642 0.3440 0.3176 0.3135 0.3135 0.2949 0.2795 0.2728 0.2342 0.2403 0.2468 0.2599 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.56463856 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.69054988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16642696 PAW double counting = 62099.88679100 -60479.12441392 entropy T*S EENTRO = 0.00173456 eigenvalues EBANDS = -2613.34011764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67159042 eV energy without entropy = -417.67332498 energy(sigma->0) = -417.67216860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) :-0.1917925E-03 (-0.2120888E-06) number of electron 674.0000008 magnetization -0.0002919 augmentation part 200.1889657 magnetization -0.0006167 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.131033 electrons x Angstroem Tr[quadrupol] -14401.106289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction 12.905015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33637E-03 rms(broyden)= 0.33573E-03 rms(prec ) = 0.38645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 9.7481 6.6174 2.6665 2.1519 2.1519 2.2699 1.4329 1.4329 1.6881 1.5231 1.3003 1.1318 1.1318 0.7985 0.7985 0.7902 0.7238 0.7238 0.7002 0.6045 0.6045 0.5550 0.0631 0.4389 0.4389 0.3867 0.3651 0.1638 0.1664 0.1730 0.1861 0.1974 0.2051 0.3317 0.3129 0.3129 0.2333 0.2964 0.2807 0.2685 0.2685 0.2603 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.55670805 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.63358433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16618439 PAW double counting = 62099.86215253 -60479.09979090 entropy T*S EENTRO = 0.00173422 eigenvalues EBANDS = -2613.38908610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67178221 eV energy without entropy = -417.67351643 energy(sigma->0) = -417.67236028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3983 total energy-change (2. order) :-0.1040178E-03 (-0.1372489E-06) number of electron 674.0000008 magnetization 0.0024906 augmentation part 200.1889942 magnetization 0.0028312 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.131264 electrons x Angstroem Tr[quadrupol] -14401.081897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction 12.536093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20022E-03 rms(broyden)= 0.19917E-03 rms(prec ) = 0.23087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 7.1552 5.8344 3.9322 2.0882 1.8313 1.8313 1.3747 1.3747 1.2729 1.1470 1.1470 0.8079 0.8079 0.9203 0.7628 0.6971 0.6616 0.6043 0.5438 0.5438 0.0852 0.5099 0.3884 0.3762 0.3762 0.1714 0.1663 0.1638 0.1925 0.1990 0.3287 0.3092 0.2992 0.2854 0.2331 0.2687 0.2643 0.2611 0.2462 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.18778388 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.58898636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16600158 PAW double counting = 62099.79793818 -60479.03538502 entropy T*S EENTRO = 0.00173882 eigenvalues EBANDS = -2613.06487724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67188623 eV energy without entropy = -417.67362504 energy(sigma->0) = -417.67246583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5235 total energy-change (2. order) :-0.2549482E-04 (-0.2147840E-06) number of electron 674.0000008 magnetization 0.0005272 augmentation part 200.1889849 magnetization 0.0000867 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.133959 electrons x Angstroem Tr[quadrupol] -14400.761050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 6.398544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24376E-02 rms(broyden)= 0.24374E-02 rms(prec ) = 0.35692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 6.9351 6.1610 3.7002 2.2459 2.2459 1.7378 1.4117 1.4117 1.2896 1.1917 1.1917 0.9025 0.9025 0.9322 0.0132 0.7625 0.6987 0.5818 0.5818 0.6427 0.6075 0.5181 0.4156 0.3888 0.3715 0.3715 0.1714 0.1638 0.1662 0.1890 0.1989 0.3249 0.3091 0.2988 0.2329 0.2847 0.2462 0.2482 0.2687 0.2642 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.05021363 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.61247726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16617176 PAW double counting = 62099.80803111 -60479.04536224 entropy T*S EENTRO = 0.00174123 eigenvalues EBANDS = -2606.90412990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67191172 eV energy without entropy = -417.67365296 energy(sigma->0) = -417.67249213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2617 total energy-change (2. order) :-0.6959424E-05 (-0.1469327E-07) number of electron 674.0000008 magnetization 0.0005272 augmentation part 200.1889849 magnetization 0.0000867 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.134388 electrons x Angstroem Tr[quadrupol] -14400.617074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction 3.612319 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26398537 Ewald energy TEWEN = 350073.91326662 -Hartree energ DENC = -399922.56303009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16610611 PAW double counting = 62099.79174044 -60479.02900257 entropy T*S EENTRO = 0.00174239 eigenvalues EBANDS = -2604.16736028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67191868 eV energy without entropy = -417.67366108 energy(sigma->0) = -417.67249948 -------------------------------------------------------------------------------------------------------- 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 -73.9696 2 -73.9666 3 -73.9715 4 -73.9631 5 -73.9695 6 -73.9483 7 -73.9665 8 -73.9692 9 -73.9475 10 -73.9642 11 -73.9640 12 -73.9641 13 -73.9493 14 -73.9606 15 -73.9651 16 -73.9526 17 -74.4743 18 -74.4694 19 -74.4773 20 -74.4621 21 -74.4711 22 -74.4643 23 -74.4695 24 -74.4439 25 -74.4763 26 -74.4803 27 -74.4627 28 -74.4482 29 -74.4895 30 -74.4798 31 -74.4434 32 -74.4837 33 -74.4519 34 -74.4365 35 -74.4696 36 -74.4514 37 -74.4454 38 -74.4527 39 -74.4535 40 -74.4468 41 -74.4535 42 -74.4634 43 -74.4620 44 -74.4545 45 -74.4537 46 -74.4583 47 -74.4558 48 -74.4451 49 -74.0094 50 -73.9192 51 -74.2200 52 -73.9288 53 -73.9351 54 -73.9512 55 -73.9294 56 -73.9633 57 -73.9222 58 -73.9294 59 -73.9454 60 -73.9576 61 -73.9611 62 -73.9441 63 -73.9685 64 -73.9587 65 -41.2354 66 -41.1071 67 -40.0491 68 -40.7226 69 -77.8083 70 -77.1919 71 -76.0482 72 -76.1131 73 -94.3239 E-fermi : -0.2895 XC(G=0): -5.1636 alpha+bet : -5.3784 Fermi energy: -0.2894789742 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1516 1.00000 2 -22.3700 1.00000 3 -21.5880 1.00000 4 -20.6498 1.00000 5 -10.1639 1.00000 6 -9.9293 1.00000 7 -9.9015 1.00000 8 -9.5608 1.00000 9 -8.5514 1.00000 10 -8.0712 1.00000 11 -8.0668 1.00000 12 -8.0637 1.00000 13 -8.0606 1.00000 14 -8.0557 1.00000 15 -8.0540 1.00000 16 -7.5517 1.00000 17 -7.4150 1.00000 18 -7.3722 1.00000 19 -7.1394 1.00000 20 -7.1310 1.00000 21 -7.1281 1.00000 22 -7.0252 1.00000 23 -6.9894 1.00000 24 -6.9868 1.00000 25 -6.9852 1.00000 26 -6.9797 1.00000 27 -6.9788 1.00000 28 -6.9763 1.00000 29 -6.9744 1.00000 30 -6.9732 1.00000 31 -6.6910 1.00000 32 -6.5267 1.00000 33 -6.5236 1.00000 34 -6.5134 1.00000 35 -6.2566 1.00000 36 -6.2345 1.00000 37 -6.2314 1.00000 38 -6.2308 1.00000 39 -6.2229 1.00000 40 -6.2215 1.00000 41 -6.2205 1.00000 42 -6.2178 1.00000 43 -6.2154 1.00000 44 -6.2129 1.00000 45 -6.2121 1.00000 46 -6.2114 1.00000 47 -6.2091 1.00000 48 -6.2089 1.00000 49 -6.2066 1.00000 50 -6.2042 1.00000 51 -6.1727 1.00000 52 -6.1318 1.00000 53 -6.1274 1.00000 54 -6.1252 1.00000 55 -6.0726 1.00000 56 -6.0690 1.00000 57 -6.0606 1.00000 58 -6.0580 1.00000 59 -6.0551 1.00000 60 -6.0506 1.00000 61 -5.9245 1.00000 62 -5.8699 1.00000 63 -5.8660 1.00000 64 -5.8652 1.00000 65 -5.8589 1.00000 66 -5.8538 1.00000 67 -5.7764 1.00000 68 -5.7411 1.00000 69 -5.7378 1.00000 70 -5.7361 1.00000 71 -5.7332 1.00000 72 -5.7323 1.00000 73 -5.6855 1.00000 74 -5.3952 1.00000 75 -5.3890 1.00000 76 -5.3871 1.00000 77 -5.3860 1.00000 78 -5.3845 1.00000 79 -5.3830 1.00000 80 -5.3213 1.00000 81 -5.3042 1.00000 82 -5.3001 1.00000 83 -5.2459 1.00000 84 -5.2326 1.00000 85 -5.2307 1.00000 86 -5.2296 1.00000 87 -5.2271 1.00000 88 -5.2049 1.00000 89 -5.1947 1.00000 90 -5.1944 1.00000 91 -5.1912 1.00000 92 -5.1880 1.00000 93 -5.1824 1.00000 94 -5.1789 1.00000 95 -4.9083 1.00000 96 -4.8034 1.00000 97 -4.7883 1.00000 98 -4.7857 1.00000 99 -4.7803 1.00000 100 -4.7771 1.00000 101 -4.7521 1.00000 102 -4.7304 1.00000 103 -4.7298 1.00000 104 -4.7253 1.00000 105 -4.7232 1.00000 106 -4.7213 1.00000 107 -4.7179 1.00000 108 -4.7160 1.00000 109 -4.7131 1.00000 110 -4.7117 1.00000 111 -4.7074 1.00000 112 -4.7018 1.00000 113 -4.6580 1.00000 114 -4.5878 1.00000 115 -4.5803 1.00000 116 -4.5786 1.00000 117 -4.5746 1.00000 118 -4.5724 1.00000 119 -4.5068 1.00000 120 -4.3240 1.00000 121 -4.3036 1.00000 122 -4.2967 1.00000 123 -4.2955 1.00000 124 -4.2882 1.00000 125 -4.2833 1.00000 126 -4.2817 1.00000 127 -4.2771 1.00000 128 -4.2733 1.00000 129 -4.2182 1.00000 130 -4.1989 1.00000 131 -4.1937 1.00000 132 -4.1813 1.00000 133 -4.1508 1.00000 134 -4.1375 1.00000 135 -4.1294 1.00000 136 -4.1260 1.00000 137 -4.1212 1.00000 138 -4.1193 1.00000 139 -4.0832 1.00000 140 -3.9919 1.00000 141 -3.9837 1.00000 142 -3.9787 1.00000 143 -3.9769 1.00000 144 -3.9731 1.00000 145 -3.9627 1.00000 146 -3.9600 1.00000 147 -3.9586 1.00000 148 -3.9445 1.00000 149 -3.8502 1.00000 150 -3.8487 1.00000 151 -3.7583 1.00000 152 -3.7534 1.00000 153 -3.7499 1.00000 154 -3.7466 1.00000 155 -3.7423 1.00000 156 -3.7294 1.00000 157 -3.6624 1.00000 158 -3.6557 1.00000 159 -3.6527 1.00000 160 -3.5183 1.00000 161 -3.5027 1.00000 162 -3.5016 1.00000 163 -3.4993 1.00000 164 -3.4972 1.00000 165 -3.4881 1.00000 166 -3.4277 1.00000 167 -3.4245 1.00000 168 -3.4048 1.00000 169 -3.4043 1.00000 170 -3.3981 1.00000 171 -3.3916 1.00000 172 -3.3843 1.00000 173 -3.3834 1.00000 174 -3.3818 1.00000 175 -3.3397 1.00000 176 -3.3303 1.00000 177 -3.3236 1.00000 178 -3.3132 1.00000 179 -3.3088 1.00000 180 -3.3069 1.00000 181 -3.3049 1.00000 182 -3.3031 1.00000 183 -3.3018 1.00000 184 -3.2982 1.00000 185 -3.2969 1.00000 186 -3.2933 1.00000 187 -3.2898 1.00000 188 -3.2887 1.00000 189 -3.2860 1.00000 190 -3.2840 1.00000 191 -3.2777 1.00000 192 -3.2741 1.00000 193 -3.2723 1.00000 194 -3.2588 1.00000 195 -3.1683 1.00000 196 -3.1670 1.00000 197 -3.1603 1.00000 198 -3.1586 1.00000 199 -3.1539 1.00000 200 -3.1505 1.00000 201 -3.1124 1.00000 202 -3.1061 1.00000 203 -3.0992 1.00000 204 -3.0858 1.00000 205 -3.0845 1.00000 206 -3.0630 1.00000 207 -3.0459 1.00000 208 -3.0067 1.00000 209 -3.0043 1.00000 210 -2.9989 1.00000 211 -2.9820 1.00000 212 -2.9799 1.00000 213 -2.9750 1.00000 214 -2.9623 1.00000 215 -2.9484 1.00000 216 -2.9016 1.00000 217 -2.8748 1.00000 218 -2.5997 1.00000 219 -2.5952 1.00000 220 -2.5939 1.00000 221 -2.5926 1.00000 222 -2.5879 1.00000 223 -2.5839 1.00000 224 -2.5275 1.00000 225 -2.5255 1.00000 226 -2.5237 1.00000 227 -2.5207 1.00000 228 -2.5197 1.00000 229 -2.5164 1.00000 230 -2.4880 1.00000 231 -2.4851 1.00000 232 -2.4802 1.00000 233 -2.4127 1.00000 234 -2.4046 1.00000 235 -2.3813 1.00000 236 -2.3341 1.00000 237 -2.3303 1.00000 238 -2.3264 1.00000 239 -2.3223 1.00000 240 -2.3207 1.00000 241 -2.3101 1.00000 242 -2.2441 1.00000 243 -2.2324 1.00000 244 -2.2275 1.00000 245 -2.2254 1.00000 246 -2.2213 1.00000 247 -2.1282 1.00000 248 -1.9599 1.00000 249 -1.9517 1.00000 250 -1.9490 1.00000 251 -1.9307 1.00000 252 -1.9295 1.00000 253 -1.9275 1.00000 254 -1.8904 1.00000 255 -1.8800 1.00000 256 -1.8682 1.00000 257 -1.8661 1.00000 258 -1.8509 1.00000 259 -1.8440 1.00000 260 -1.8406 1.00000 261 -1.8384 1.00000 262 -1.8345 1.00000 263 -1.8072 1.00000 264 -1.8059 1.00000 265 -1.8041 1.00000 266 -1.8020 1.00000 267 -1.8004 1.00000 268 -1.7921 1.00000 269 -1.6551 1.00000 270 -1.6482 1.00000 271 -1.6462 1.00000 272 -1.6311 1.00000 273 -1.6191 1.00000 274 -1.6159 1.00000 275 -1.5777 1.00000 276 -1.5700 1.00000 277 -1.5605 1.00000 278 -1.5562 1.00000 279 -1.5442 1.00000 280 -1.5265 1.00000 281 -1.5130 1.00000 282 -1.5056 1.00000 283 -1.5023 1.00000 284 -1.4985 1.00000 285 -1.4966 1.00000 286 -1.4892 1.00000 287 -1.4812 1.00000 288 -1.3689 1.00000 289 -1.3656 1.00000 290 -1.3545 1.00000 291 -1.3503 1.00000 292 -1.3472 1.00000 293 -1.3445 1.00000 294 -1.3251 1.00000 295 -1.2490 1.00000 296 -1.2440 1.00000 297 -1.2339 1.00000 298 -1.0607 1.00000 299 -1.0569 1.00000 300 -1.0276 1.00000 301 -0.8558 1.00000 302 -0.8467 1.00000 303 -0.8286 1.00000 304 -0.8232 1.00000 305 -0.8196 1.00000 306 -0.8167 1.00000 307 -0.7717 1.00000 308 -0.7694 1.00000 309 -0.7359 1.00000 310 -0.6348 1.00000 311 -0.6284 1.00000 312 -0.6269 1.00000 313 -0.6180 1.00000 314 -0.6173 1.00000 315 -0.5556 1.00000 316 -0.5212 1.00000 317 -0.5120 1.00000 318 -0.4548 1.00002 319 -0.4274 1.00034 320 -0.4252 1.00042 321 -0.4185 1.00080 322 -0.3192 0.91749 323 -0.3132 0.85567 324 -0.2676 0.16551 325 -0.2646 0.13125 326 -0.2526 0.02777 327 -0.2488 0.00644 328 -0.2466 -0.00346 329 -0.2443 -0.01189 330 -0.2428 -0.01673 331 -0.2412 -0.02115 332 -0.2390 -0.02603 333 -0.2381 -0.02770 334 -0.2351 -0.03195 335 -0.2179 -0.03058 336 -0.1940 -0.01062 337 -0.1917 -0.00920 338 -0.1899 -0.00822 339 -0.0478 -0.00000 340 -0.0353 -0.00000 341 -0.0315 -0.00000 342 -0.0249 -0.00000 343 -0.0162 -0.00000 344 -0.0150 -0.00000 345 -0.0123 -0.00000 346 -0.0117 -0.00000 347 0.0063 -0.00000 348 0.0076 -0.00000 349 0.0097 -0.00000 350 0.0145 -0.00000 351 0.0156 -0.00000 352 0.0185 -0.00000 353 0.1410 -0.00000 354 0.2782 -0.00000 355 0.2819 -0.00000 356 0.2871 -0.00000 357 0.3064 -0.00000 358 0.3080 -0.00000 359 0.3149 -0.00000 360 0.4105 -0.00000 361 0.6516 -0.00000 362 0.6557 -0.00000 363 0.7009 -0.00000 364 1.7679 0.00000 365 1.7692 0.00000 366 1.7716 0.00000 367 1.7734 0.00000 368 1.7743 0.00000 369 1.7752 0.00000 370 1.9087 0.00000 371 2.0461 0.00000 372 2.0669 0.00000 373 2.0832 0.00000 374 2.0967 0.00000 375 2.1022 0.00000 376 2.1082 0.00000 377 2.1140 0.00000 378 2.1422 0.00000 379 2.2635 0.00000 380 2.2895 0.00000 381 2.2925 0.00000 382 2.3036 0.00000 383 2.3084 0.00000 384 2.3190 0.00000 385 2.3512 0.00000 386 2.4385 0.00000 387 2.4456 0.00000 388 2.4739 0.00000 389 2.7831 0.00000 390 2.7887 0.00000 391 2.7956 0.00000 392 3.3869 0.00000 393 3.4123 0.00000 394 3.4182 0.00000 395 3.4246 0.00000 396 3.4457 0.00000 397 3.5179 0.00000 398 4.1657 0.00000 399 4.2427 0.00000 400 4.3020 0.00000 401 4.3962 0.00000 402 4.4140 0.00000 403 4.5011 0.00000 404 4.7329 0.00000 405 5.1552 0.00000 406 5.2149 0.00000 407 5.2300 0.00000 408 5.2544 0.00000 409 5.2766 0.00000 410 5.2943 0.00000 411 5.3418 0.00000 412 5.3878 0.00000 413 5.5393 0.00000 414 5.5618 0.00000 415 5.6668 0.00000 416 5.7201 0.00000 417 5.7726 0.00000 418 5.8038 0.00000 419 5.8299 0.00000 420 5.9354 0.00000 421 5.9573 0.00000 422 6.0435 0.00000 423 6.1257 0.00000 424 6.2271 0.00000 425 6.2939 0.00000 426 6.3192 0.00000 427 6.3490 0.00000 428 6.3791 0.00000 429 6.4391 0.00000 430 6.5668 0.00000 431 6.6941 0.00000 432 6.7907 0.00000 433 6.8080 0.00000 434 6.8470 0.00000 435 6.8620 0.00000 436 6.9951 0.00000 437 7.0360 0.00000 438 7.0799 0.00000 439 7.0913 0.00000 440 7.1061 0.00000 441 7.1294 0.00000 442 7.2076 0.00000 443 7.2146 0.00000 444 7.3112 0.00000 445 7.3469 0.00000 446 7.3757 0.00000 447 7.4102 0.00000 448 7.4628 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1515 1.00000 2 -22.3698 1.00000 3 -21.5878 1.00000 4 -20.6497 1.00000 5 -10.1635 1.00000 6 -9.9291 1.00000 7 -9.6587 1.00000 8 -9.5602 1.00000 9 -8.9785 1.00000 10 -8.3698 1.00000 11 -8.3671 1.00000 12 -8.3117 1.00000 13 -7.6869 1.00000 14 -7.5319 1.00000 15 -7.4771 1.00000 16 -7.4704 1.00000 17 -7.3468 1.00000 18 -7.1790 1.00000 19 -7.1559 1.00000 20 -7.1477 1.00000 21 -7.1389 1.00000 22 -7.1367 1.00000 23 -6.9669 1.00000 24 -6.9600 1.00000 25 -6.9045 1.00000 26 -6.8060 1.00000 27 -6.8007 1.00000 28 -6.7852 1.00000 29 -6.7459 1.00000 30 -6.7359 1.00000 31 -6.7097 1.00000 32 -6.6386 1.00000 33 -6.6150 1.00000 34 -6.5960 1.00000 35 -6.5197 1.00000 36 -6.5144 1.00000 37 -6.5079 1.00000 38 -6.4117 1.00000 39 -6.4006 1.00000 40 -6.3969 1.00000 41 -6.3761 1.00000 42 -6.3723 1.00000 43 -6.2795 1.00000 44 -6.2681 1.00000 45 -6.2538 1.00000 46 -6.2320 1.00000 47 -6.2184 1.00000 48 -6.1738 1.00000 49 -6.1606 1.00000 50 -6.1547 1.00000 51 -6.0905 1.00000 52 -6.0891 1.00000 53 -6.0699 1.00000 54 -6.0632 1.00000 55 -6.0494 1.00000 56 -6.0483 1.00000 57 -6.0325 1.00000 58 -6.0188 1.00000 59 -6.0024 1.00000 60 -6.0001 1.00000 61 -5.9949 1.00000 62 -5.9878 1.00000 63 -5.9839 1.00000 64 -5.9814 1.00000 65 -5.9171 1.00000 66 -5.9113 1.00000 67 -5.8528 1.00000 68 -5.8283 1.00000 69 -5.8038 1.00000 70 -5.7711 1.00000 71 -5.7343 1.00000 72 -5.7055 1.00000 73 -5.6599 1.00000 74 -5.6524 1.00000 75 -5.6503 1.00000 76 -5.6023 1.00000 77 -5.5711 1.00000 78 -5.5646 1.00000 79 -5.4567 1.00000 80 -5.4537 1.00000 81 -5.3478 1.00000 82 -5.3407 1.00000 83 -5.2837 1.00000 84 -5.2793 1.00000 85 -5.2519 1.00000 86 -5.2328 1.00000 87 -5.2200 1.00000 88 -5.1302 1.00000 89 -5.1261 1.00000 90 -5.1107 1.00000 91 -5.1062 1.00000 92 -5.0715 1.00000 93 -5.0524 1.00000 94 -5.0467 1.00000 95 -5.0374 1.00000 96 -4.9999 1.00000 97 -4.9468 1.00000 98 -4.9367 1.00000 99 -4.9034 1.00000 100 -4.8762 1.00000 101 -4.8464 1.00000 102 -4.8321 1.00000 103 -4.8219 1.00000 104 -4.7946 1.00000 105 -4.7874 1.00000 106 -4.7673 1.00000 107 -4.7606 1.00000 108 -4.7263 1.00000 109 -4.6738 1.00000 110 -4.6620 1.00000 111 -4.6391 1.00000 112 -4.6184 1.00000 113 -4.6068 1.00000 114 -4.5905 1.00000 115 -4.5520 1.00000 116 -4.5408 1.00000 117 -4.5037 1.00000 118 -4.4176 1.00000 119 -4.4122 1.00000 120 -4.3930 1.00000 121 -4.3741 1.00000 122 -4.3652 1.00000 123 -4.3008 1.00000 124 -4.2917 1.00000 125 -4.2667 1.00000 126 -4.2129 1.00000 127 -4.2082 1.00000 128 -4.2055 1.00000 129 -4.1990 1.00000 130 -4.1788 1.00000 131 -4.1478 1.00000 132 -4.1053 1.00000 133 -4.0999 1.00000 134 -4.0986 1.00000 135 -4.0897 1.00000 136 -4.0808 1.00000 137 -4.0493 1.00000 138 -4.0420 1.00000 139 -4.0299 1.00000 140 -4.0048 1.00000 141 -3.9984 1.00000 142 -3.9741 1.00000 143 -3.9715 1.00000 144 -3.9373 1.00000 145 -3.9222 1.00000 146 -3.8943 1.00000 147 -3.8219 1.00000 148 -3.8084 1.00000 149 -3.8000 1.00000 150 -3.7923 1.00000 151 -3.7823 1.00000 152 -3.7792 1.00000 153 -3.7626 1.00000 154 -3.7221 1.00000 155 -3.7095 1.00000 156 -3.6909 1.00000 157 -3.6721 1.00000 158 -3.6667 1.00000 159 -3.6444 1.00000 160 -3.6372 1.00000 161 -3.6024 1.00000 162 -3.5996 1.00000 163 -3.5932 1.00000 164 -3.5828 1.00000 165 -3.5783 1.00000 166 -3.5678 1.00000 167 -3.5453 1.00000 168 -3.5360 1.00000 169 -3.5332 1.00000 170 -3.4858 1.00000 171 -3.4797 1.00000 172 -3.4674 1.00000 173 -3.4531 1.00000 174 -3.4390 1.00000 175 -3.4335 1.00000 176 -3.4176 1.00000 177 -3.4066 1.00000 178 -3.4012 1.00000 179 -3.3931 1.00000 180 -3.3903 1.00000 181 -3.3809 1.00000 182 -3.3382 1.00000 183 -3.3205 1.00000 184 -3.3041 1.00000 185 -3.2914 1.00000 186 -3.2761 1.00000 187 -3.2664 1.00000 188 -3.2544 1.00000 189 -3.2519 1.00000 190 -3.2431 1.00000 191 -3.2378 1.00000 192 -3.2293 1.00000 193 -3.2205 1.00000 194 -3.2053 1.00000 195 -3.1977 1.00000 196 -3.1936 1.00000 197 -3.1792 1.00000 198 -3.1453 1.00000 199 -3.1320 1.00000 200 -3.0481 1.00000 201 -3.0328 1.00000 202 -3.0087 1.00000 203 -2.9555 1.00000 204 -2.9454 1.00000 205 -2.9331 1.00000 206 -2.9280 1.00000 207 -2.9185 1.00000 208 -2.9058 1.00000 209 -2.8947 1.00000 210 -2.8318 1.00000 211 -2.8133 1.00000 212 -2.8118 1.00000 213 -2.8040 1.00000 214 -2.7940 1.00000 215 -2.6615 1.00000 216 -2.6503 1.00000 217 -2.6464 1.00000 218 -2.6376 1.00000 219 -2.6194 1.00000 220 -2.5987 1.00000 221 -2.4900 1.00000 222 -2.4819 1.00000 223 -2.4773 1.00000 224 -2.4724 1.00000 225 -2.4656 1.00000 226 -2.4622 1.00000 227 -2.4578 1.00000 228 -2.4525 1.00000 229 -2.4480 1.00000 230 -2.4419 1.00000 231 -2.4344 1.00000 232 -2.4072 1.00000 233 -2.3816 1.00000 234 -2.3724 1.00000 235 -2.3612 1.00000 236 -2.3543 1.00000 237 -2.2760 1.00000 238 -2.2719 1.00000 239 -2.2599 1.00000 240 -2.2511 1.00000 241 -2.2177 1.00000 242 -2.1951 1.00000 243 -2.1925 1.00000 244 -2.1363 1.00000 245 -2.0848 1.00000 246 -2.0646 1.00000 247 -2.0585 1.00000 248 -2.0199 1.00000 249 -2.0115 1.00000 250 -1.9930 1.00000 251 -1.9850 1.00000 252 -1.9121 1.00000 253 -1.8980 1.00000 254 -1.8812 1.00000 255 -1.8731 1.00000 256 -1.8475 1.00000 257 -1.8077 1.00000 258 -1.7994 1.00000 259 -1.7089 1.00000 260 -1.6911 1.00000 261 -1.6855 1.00000 262 -1.6742 1.00000 263 -1.6656 1.00000 264 -1.6538 1.00000 265 -1.6468 1.00000 266 -1.6100 1.00000 267 -1.6059 1.00000 268 -1.5168 1.00000 269 -1.5071 1.00000 270 -1.4939 1.00000 271 -1.4898 1.00000 272 -1.4813 1.00000 273 -1.4719 1.00000 274 -1.4309 1.00000 275 -1.4227 1.00000 276 -1.4058 1.00000 277 -1.3975 1.00000 278 -1.3951 1.00000 279 -1.3903 1.00000 280 -1.3859 1.00000 281 -1.3644 1.00000 282 -1.3541 1.00000 283 -1.3453 1.00000 284 -1.3230 1.00000 285 -1.2997 1.00000 286 -1.2886 1.00000 287 -1.2706 1.00000 288 -1.2362 1.00000 289 -1.2207 1.00000 290 -1.2002 1.00000 291 -1.1946 1.00000 292 -1.1441 1.00000 293 -1.1363 1.00000 294 -1.1328 1.00000 295 -1.1309 1.00000 296 -1.1078 1.00000 297 -1.0767 1.00000 298 -0.9749 1.00000 299 -0.9615 1.00000 300 -0.9389 1.00000 301 -0.9235 1.00000 302 -0.9121 1.00000 303 -0.9053 1.00000 304 -0.8885 1.00000 305 -0.8600 1.00000 306 -0.8416 1.00000 307 -0.8013 1.00000 308 -0.7955 1.00000 309 -0.7756 1.00000 310 -0.7361 1.00000 311 -0.7250 1.00000 312 -0.7223 1.00000 313 -0.7037 1.00000 314 -0.6726 1.00000 315 -0.6547 1.00000 316 -0.6528 1.00000 317 -0.6112 1.00000 318 -0.6046 1.00000 319 -0.5968 1.00000 320 -0.5863 1.00000 321 -0.5442 1.00000 322 -0.5388 1.00000 323 -0.5057 1.00000 324 -0.4963 1.00000 325 -0.4796 1.00000 326 -0.4734 1.00000 327 -0.4690 1.00000 328 -0.4633 1.00001 329 -0.4565 1.00001 330 -0.4266 1.00036 331 -0.4228 1.00053 332 -0.4158 1.00103 333 -0.4127 1.00136 334 -0.3974 1.00463 335 -0.3956 1.00527 336 -0.3476 1.03479 337 -0.3080 0.79098 338 -0.2846 0.41713 339 -0.2768 0.29279 340 -0.2648 0.13362 341 -0.2258 -0.03510 342 -0.2182 -0.03077 343 -0.2133 -0.02663 344 -0.2104 -0.02395 345 -0.2039 -0.01807 346 -0.1982 -0.01349 347 -0.1796 -0.00401 348 -0.1788 -0.00377 349 -0.0550 -0.00000 350 -0.0261 -0.00000 351 -0.0226 -0.00000 352 0.0160 -0.00000 353 0.0247 -0.00000 354 0.0422 -0.00000 355 0.0496 -0.00000 356 0.0526 -0.00000 357 0.2516 -0.00000 358 0.3619 -0.00000 359 0.3817 -0.00000 360 0.3836 -0.00000 361 0.4886 -0.00000 362 0.5323 -0.00000 363 0.5546 -0.00000 364 0.5626 -0.00000 365 0.6540 -0.00000 366 1.1964 0.00000 367 1.3128 0.00000 368 1.3199 0.00000 369 1.3919 0.00000 370 1.4958 0.00000 371 1.5929 0.00000 372 1.6362 0.00000 373 1.6875 0.00000 374 1.6896 0.00000 375 1.7771 0.00000 376 1.8724 0.00000 377 2.0061 0.00000 378 2.0182 0.00000 379 2.0555 0.00000 380 2.1883 0.00000 381 2.2005 0.00000 382 2.6670 0.00000 383 2.6874 0.00000 384 2.7060 0.00000 385 2.7384 0.00000 386 2.8909 0.00000 387 3.0066 0.00000 388 3.2326 0.00000 389 3.2341 0.00000 390 3.2679 0.00000 391 3.2922 0.00000 392 3.6929 0.00000 393 3.7292 0.00000 394 3.8287 0.00000 395 3.8902 0.00000 396 3.9648 0.00000 397 4.0078 0.00000 398 4.0376 0.00000 399 4.1544 0.00000 400 4.1736 0.00000 401 4.7081 0.00000 402 4.9567 0.00000 403 4.9671 0.00000 404 5.0310 0.00000 405 5.1316 0.00000 406 5.1734 0.00000 407 5.2242 0.00000 408 5.3094 0.00000 409 5.3416 0.00000 410 5.3680 0.00000 411 5.3895 0.00000 412 5.4611 0.00000 413 5.6253 0.00000 414 5.6631 0.00000 415 5.6747 0.00000 416 5.7227 0.00000 417 5.8403 0.00000 418 5.8542 0.00000 419 5.8816 0.00000 420 5.9002 0.00000 421 5.9052 0.00000 422 5.9114 0.00000 423 5.9292 0.00000 424 5.9714 0.00000 425 6.0263 0.00000 426 6.0753 0.00000 427 6.2066 0.00000 428 6.2756 0.00000 429 6.4118 0.00000 430 6.4337 0.00000 431 6.4743 0.00000 432 6.5098 0.00000 433 6.6116 0.00000 434 6.6398 0.00000 435 6.6759 0.00000 436 6.6945 0.00000 437 6.7126 0.00000 438 6.7353 0.00000 439 6.7819 0.00000 440 6.8267 0.00000 441 6.8333 0.00000 442 6.8694 0.00000 443 6.9036 0.00000 444 6.9463 0.00000 445 6.9733 0.00000 446 7.1555 0.00000 447 7.2461 0.00000 448 7.3139 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1515 1.00000 2 -22.3698 1.00000 3 -21.5879 1.00000 4 -20.6497 1.00000 5 -10.1636 1.00000 6 -9.9291 1.00000 7 -9.6584 1.00000 8 -9.5604 1.00000 9 -8.9787 1.00000 10 -8.3704 1.00000 11 -8.3664 1.00000 12 -8.3117 1.00000 13 -7.6847 1.00000 14 -7.5365 1.00000 15 -7.4760 1.00000 16 -7.4706 1.00000 17 -7.3490 1.00000 18 -7.1794 1.00000 19 -7.1539 1.00000 20 -7.1471 1.00000 21 -7.1405 1.00000 22 -7.1351 1.00000 23 -6.9649 1.00000 24 -6.9593 1.00000 25 -6.9044 1.00000 26 -6.8074 1.00000 27 -6.7992 1.00000 28 -6.7843 1.00000 29 -6.7457 1.00000 30 -6.7353 1.00000 31 -6.7095 1.00000 32 -6.6392 1.00000 33 -6.6167 1.00000 34 -6.5970 1.00000 35 -6.5200 1.00000 36 -6.5150 1.00000 37 -6.5120 1.00000 38 -6.4131 1.00000 39 -6.4009 1.00000 40 -6.3959 1.00000 41 -6.3761 1.00000 42 -6.3702 1.00000 43 -6.2805 1.00000 44 -6.2688 1.00000 45 -6.2549 1.00000 46 -6.2331 1.00000 47 -6.2157 1.00000 48 -6.1722 1.00000 49 -6.1589 1.00000 50 -6.1533 1.00000 51 -6.0933 1.00000 52 -6.0884 1.00000 53 -6.0682 1.00000 54 -6.0636 1.00000 55 -6.0497 1.00000 56 -6.0484 1.00000 57 -6.0326 1.00000 58 -6.0201 1.00000 59 -5.9983 1.00000 60 -5.9962 1.00000 61 -5.9914 1.00000 62 -5.9892 1.00000 63 -5.9847 1.00000 64 -5.9805 1.00000 65 -5.9190 1.00000 66 -5.9100 1.00000 67 -5.8570 1.00000 68 -5.8291 1.00000 69 -5.8058 1.00000 70 -5.7700 1.00000 71 -5.7337 1.00000 72 -5.7060 1.00000 73 -5.6601 1.00000 74 -5.6507 1.00000 75 -5.6491 1.00000 76 -5.6014 1.00000 77 -5.5721 1.00000 78 -5.5652 1.00000 79 -5.4580 1.00000 80 -5.4548 1.00000 81 -5.3469 1.00000 82 -5.3433 1.00000 83 -5.2824 1.00000 84 -5.2782 1.00000 85 -5.2447 1.00000 86 -5.2329 1.00000 87 -5.2273 1.00000 88 -5.1317 1.00000 89 -5.1266 1.00000 90 -5.1122 1.00000 91 -5.1062 1.00000 92 -5.0619 1.00000 93 -5.0533 1.00000 94 -5.0382 1.00000 95 -5.0356 1.00000 96 -5.0202 1.00000 97 -4.9416 1.00000 98 -4.9368 1.00000 99 -4.8932 1.00000 100 -4.8771 1.00000 101 -4.8603 1.00000 102 -4.8351 1.00000 103 -4.8182 1.00000 104 -4.7925 1.00000 105 -4.7907 1.00000 106 -4.7751 1.00000 107 -4.7626 1.00000 108 -4.7035 1.00000 109 -4.6696 1.00000 110 -4.6647 1.00000 111 -4.6395 1.00000 112 -4.6284 1.00000 113 -4.6115 1.00000 114 -4.5877 1.00000 115 -4.5535 1.00000 116 -4.5419 1.00000 117 -4.5056 1.00000 118 -4.4185 1.00000 119 -4.4118 1.00000 120 -4.3997 1.00000 121 -4.3759 1.00000 122 -4.3608 1.00000 123 -4.3049 1.00000 124 -4.2857 1.00000 125 -4.2572 1.00000 126 -4.2138 1.00000 127 -4.2065 1.00000 128 -4.2018 1.00000 129 -4.1860 1.00000 130 -4.1770 1.00000 131 -4.1639 1.00000 132 -4.1056 1.00000 133 -4.0992 1.00000 134 -4.0981 1.00000 135 -4.0946 1.00000 136 -4.0807 1.00000 137 -4.0466 1.00000 138 -4.0415 1.00000 139 -4.0289 1.00000 140 -4.0108 1.00000 141 -3.9934 1.00000 142 -3.9761 1.00000 143 -3.9660 1.00000 144 -3.9289 1.00000 145 -3.9116 1.00000 146 -3.9069 1.00000 147 -3.8182 1.00000 148 -3.8090 1.00000 149 -3.7987 1.00000 150 -3.7923 1.00000 151 -3.7830 1.00000 152 -3.7804 1.00000 153 -3.7607 1.00000 154 -3.7210 1.00000 155 -3.7099 1.00000 156 -3.6921 1.00000 157 -3.6721 1.00000 158 -3.6685 1.00000 159 -3.6424 1.00000 160 -3.6383 1.00000 161 -3.6055 1.00000 162 -3.5997 1.00000 163 -3.5966 1.00000 164 -3.5824 1.00000 165 -3.5807 1.00000 166 -3.5684 1.00000 167 -3.5495 1.00000 168 -3.5432 1.00000 169 -3.5356 1.00000 170 -3.4863 1.00000 171 -3.4804 1.00000 172 -3.4633 1.00000 173 -3.4506 1.00000 174 -3.4451 1.00000 175 -3.4353 1.00000 176 -3.4170 1.00000 177 -3.4139 1.00000 178 -3.4000 1.00000 179 -3.3935 1.00000 180 -3.3897 1.00000 181 -3.3833 1.00000 182 -3.3331 1.00000 183 -3.3234 1.00000 184 -3.3049 1.00000 185 -3.2879 1.00000 186 -3.2837 1.00000 187 -3.2669 1.00000 188 -3.2553 1.00000 189 -3.2525 1.00000 190 -3.2406 1.00000 191 -3.2329 1.00000 192 -3.2267 1.00000 193 -3.2167 1.00000 194 -3.2042 1.00000 195 -3.2007 1.00000 196 -3.1924 1.00000 197 -3.1818 1.00000 198 -3.1445 1.00000 199 -3.1317 1.00000 200 -3.0439 1.00000 201 -3.0283 1.00000 202 -3.0211 1.00000 203 -2.9556 1.00000 204 -2.9422 1.00000 205 -2.9357 1.00000 206 -2.9247 1.00000 207 -2.9211 1.00000 208 -2.9045 1.00000 209 -2.8898 1.00000 210 -2.8311 1.00000 211 -2.8126 1.00000 212 -2.8067 1.00000 213 -2.8000 1.00000 214 -2.7929 1.00000 215 -2.6600 1.00000 216 -2.6530 1.00000 217 -2.6455 1.00000 218 -2.6402 1.00000 219 -2.6281 1.00000 220 -2.5990 1.00000 221 -2.4882 1.00000 222 -2.4842 1.00000 223 -2.4787 1.00000 224 -2.4730 1.00000 225 -2.4656 1.00000 226 -2.4631 1.00000 227 -2.4559 1.00000 228 -2.4553 1.00000 229 -2.4519 1.00000 230 -2.4476 1.00000 231 -2.4279 1.00000 232 -2.4086 1.00000 233 -2.3845 1.00000 234 -2.3695 1.00000 235 -2.3608 1.00000 236 -2.3526 1.00000 237 -2.2725 1.00000 238 -2.2669 1.00000 239 -2.2624 1.00000 240 -2.2602 1.00000 241 -2.2137 1.00000 242 -2.1956 1.00000 243 -2.1830 1.00000 244 -2.1296 1.00000 245 -2.0865 1.00000 246 -2.0671 1.00000 247 -2.0627 1.00000 248 -2.0168 1.00000 249 -2.0118 1.00000 250 -1.9895 1.00000 251 -1.9856 1.00000 252 -1.9089 1.00000 253 -1.8959 1.00000 254 -1.8894 1.00000 255 -1.8745 1.00000 256 -1.8488 1.00000 257 -1.8041 1.00000 258 -1.8006 1.00000 259 -1.7050 1.00000 260 -1.6966 1.00000 261 -1.6870 1.00000 262 -1.6724 1.00000 263 -1.6611 1.00000 264 -1.6518 1.00000 265 -1.6473 1.00000 266 -1.6114 1.00000 267 -1.6070 1.00000 268 -1.5185 1.00000 269 -1.5044 1.00000 270 -1.4919 1.00000 271 -1.4897 1.00000 272 -1.4795 1.00000 273 -1.4752 1.00000 274 -1.4299 1.00000 275 -1.4247 1.00000 276 -1.4085 1.00000 277 -1.4024 1.00000 278 -1.3946 1.00000 279 -1.3886 1.00000 280 -1.3844 1.00000 281 -1.3646 1.00000 282 -1.3547 1.00000 283 -1.3485 1.00000 284 -1.3231 1.00000 285 -1.3004 1.00000 286 -1.2873 1.00000 287 -1.2734 1.00000 288 -1.2378 1.00000 289 -1.2142 1.00000 290 -1.1998 1.00000 291 -1.1950 1.00000 292 -1.1428 1.00000 293 -1.1364 1.00000 294 -1.1330 1.00000 295 -1.1299 1.00000 296 -1.1083 1.00000 297 -1.0799 1.00000 298 -0.9758 1.00000 299 -0.9618 1.00000 300 -0.9356 1.00000 301 -0.9234 1.00000 302 -0.9100 1.00000 303 -0.9064 1.00000 304 -0.8896 1.00000 305 -0.8618 1.00000 306 -0.8383 1.00000 307 -0.8062 1.00000 308 -0.7972 1.00000 309 -0.7749 1.00000 310 -0.7368 1.00000 311 -0.7237 1.00000 312 -0.7226 1.00000 313 -0.7017 1.00000 314 -0.6735 1.00000 315 -0.6550 1.00000 316 -0.6502 1.00000 317 -0.6099 1.00000 318 -0.6041 1.00000 319 -0.5969 1.00000 320 -0.5890 1.00000 321 -0.5429 1.00000 322 -0.5396 1.00000 323 -0.5046 1.00000 324 -0.5018 1.00000 325 -0.4782 1.00000 326 -0.4743 1.00000 327 -0.4680 1.00000 328 -0.4628 1.00001 329 -0.4573 1.00001 330 -0.4254 1.00042 331 -0.4222 1.00057 332 -0.4165 1.00097 333 -0.4137 1.00124 334 -0.3963 1.00503 335 -0.3913 1.00710 336 -0.3452 1.03331 337 -0.3065 0.77005 338 -0.2821 0.37606 339 -0.2748 0.26290 340 -0.2629 0.11321 341 -0.2245 -0.03468 342 -0.2175 -0.03023 343 -0.2124 -0.02580 344 -0.2095 -0.02307 345 -0.2049 -0.01891 346 -0.2004 -0.01517 347 -0.1806 -0.00433 348 -0.1780 -0.00355 349 -0.0556 -0.00000 350 -0.0262 -0.00000 351 -0.0250 -0.00000 352 0.0141 -0.00000 353 0.0239 -0.00000 354 0.0414 -0.00000 355 0.0493 -0.00000 356 0.0532 -0.00000 357 0.2549 -0.00000 358 0.3623 -0.00000 359 0.3807 -0.00000 360 0.3838 -0.00000 361 0.4867 -0.00000 362 0.5332 -0.00000 363 0.5537 -0.00000 364 0.5655 -0.00000 365 0.6568 -0.00000 366 1.1941 0.00000 367 1.3125 0.00000 368 1.3203 0.00000 369 1.3972 0.00000 370 1.4918 0.00000 371 1.5909 0.00000 372 1.6340 0.00000 373 1.6875 0.00000 374 1.6895 0.00000 375 1.7730 0.00000 376 1.8779 0.00000 377 2.0074 0.00000 378 2.0145 0.00000 379 2.0563 0.00000 380 2.1898 0.00000 381 2.1962 0.00000 382 2.6651 0.00000 383 2.6943 0.00000 384 2.6990 0.00000 385 2.7419 0.00000 386 2.8954 0.00000 387 2.9890 0.00000 388 3.2331 0.00000 389 3.2345 0.00000 390 3.2692 0.00000 391 3.2904 0.00000 392 3.6871 0.00000 393 3.7288 0.00000 394 3.8544 0.00000 395 3.8841 0.00000 396 3.9536 0.00000 397 4.0084 0.00000 398 4.0524 0.00000 399 4.1562 0.00000 400 4.1718 0.00000 401 4.6748 0.00000 402 4.9626 0.00000 403 4.9665 0.00000 404 5.0650 0.00000 405 5.1271 0.00000 406 5.1593 0.00000 407 5.1886 0.00000 408 5.3177 0.00000 409 5.3579 0.00000 410 5.3753 0.00000 411 5.4365 0.00000 412 5.4703 0.00000 413 5.6076 0.00000 414 5.6547 0.00000 415 5.6951 0.00000 416 5.7460 0.00000 417 5.8310 0.00000 418 5.8571 0.00000 419 5.8927 0.00000 420 5.8969 0.00000 421 5.9048 0.00000 422 5.9150 0.00000 423 5.9590 0.00000 424 5.9776 0.00000 425 6.0113 0.00000 426 6.0537 0.00000 427 6.1712 0.00000 428 6.2784 0.00000 429 6.3416 0.00000 430 6.4229 0.00000 431 6.4567 0.00000 432 6.4945 0.00000 433 6.5757 0.00000 434 6.6549 0.00000 435 6.6762 0.00000 436 6.6824 0.00000 437 6.7108 0.00000 438 6.7490 0.00000 439 6.7782 0.00000 440 6.8229 0.00000 441 6.8400 0.00000 442 6.8754 0.00000 443 6.9143 0.00000 444 6.9625 0.00000 445 7.0429 0.00000 446 7.0871 0.00000 447 7.2008 0.00000 448 7.2647 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1515 1.00000 2 -22.3698 1.00000 3 -21.5879 1.00000 4 -20.6498 1.00000 5 -10.1636 1.00000 6 -9.9292 1.00000 7 -9.6586 1.00000 8 -9.5603 1.00000 9 -8.9790 1.00000 10 -8.3686 1.00000 11 -8.3666 1.00000 12 -8.3120 1.00000 13 -7.6886 1.00000 14 -7.5290 1.00000 15 -7.4772 1.00000 16 -7.4699 1.00000 17 -7.3488 1.00000 18 -7.1788 1.00000 19 -7.1570 1.00000 20 -7.1475 1.00000 21 -7.1411 1.00000 22 -7.1371 1.00000 23 -6.9682 1.00000 24 -6.9575 1.00000 25 -6.9047 1.00000 26 -6.8063 1.00000 27 -6.8005 1.00000 28 -6.7853 1.00000 29 -6.7471 1.00000 30 -6.7345 1.00000 31 -6.7068 1.00000 32 -6.6398 1.00000 33 -6.6223 1.00000 34 -6.5925 1.00000 35 -6.5181 1.00000 36 -6.5149 1.00000 37 -6.5073 1.00000 38 -6.4092 1.00000 39 -6.4013 1.00000 40 -6.3982 1.00000 41 -6.3773 1.00000 42 -6.3749 1.00000 43 -6.2775 1.00000 44 -6.2703 1.00000 45 -6.2530 1.00000 46 -6.2337 1.00000 47 -6.2153 1.00000 48 -6.1724 1.00000 49 -6.1588 1.00000 50 -6.1571 1.00000 51 -6.0874 1.00000 52 -6.0832 1.00000 53 -6.0697 1.00000 54 -6.0624 1.00000 55 -6.0496 1.00000 56 -6.0491 1.00000 57 -6.0240 1.00000 58 -6.0205 1.00000 59 -6.0088 1.00000 60 -5.9979 1.00000 61 -5.9949 1.00000 62 -5.9874 1.00000 63 -5.9832 1.00000 64 -5.9805 1.00000 65 -5.9166 1.00000 66 -5.9129 1.00000 67 -5.8536 1.00000 68 -5.8281 1.00000 69 -5.8082 1.00000 70 -5.7729 1.00000 71 -5.7353 1.00000 72 -5.7021 1.00000 73 -5.6585 1.00000 74 -5.6528 1.00000 75 -5.6492 1.00000 76 -5.5985 1.00000 77 -5.5736 1.00000 78 -5.5668 1.00000 79 -5.4551 1.00000 80 -5.4532 1.00000 81 -5.3468 1.00000 82 -5.3413 1.00000 83 -5.2905 1.00000 84 -5.2830 1.00000 85 -5.2480 1.00000 86 -5.2335 1.00000 87 -5.2204 1.00000 88 -5.1357 1.00000 89 -5.1267 1.00000 90 -5.1141 1.00000 91 -5.1089 1.00000 92 -5.0660 1.00000 93 -5.0545 1.00000 94 -5.0433 1.00000 95 -5.0352 1.00000 96 -5.0005 1.00000 97 -4.9562 1.00000 98 -4.9378 1.00000 99 -4.9017 1.00000 100 -4.8770 1.00000 101 -4.8353 1.00000 102 -4.8247 1.00000 103 -4.8179 1.00000 104 -4.7925 1.00000 105 -4.7880 1.00000 106 -4.7692 1.00000 107 -4.7592 1.00000 108 -4.7224 1.00000 109 -4.6727 1.00000 110 -4.6621 1.00000 111 -4.6406 1.00000 112 -4.6371 1.00000 113 -4.6104 1.00000 114 -4.5897 1.00000 115 -4.5537 1.00000 116 -4.5369 1.00000 117 -4.4971 1.00000 118 -4.4225 1.00000 119 -4.4140 1.00000 120 -4.4084 1.00000 121 -4.3743 1.00000 122 -4.3601 1.00000 123 -4.3020 1.00000 124 -4.2847 1.00000 125 -4.2479 1.00000 126 -4.2145 1.00000 127 -4.2038 1.00000 128 -4.2023 1.00000 129 -4.1894 1.00000 130 -4.1777 1.00000 131 -4.1624 1.00000 132 -4.1058 1.00000 133 -4.0996 1.00000 134 -4.0955 1.00000 135 -4.0885 1.00000 136 -4.0810 1.00000 137 -4.0395 1.00000 138 -4.0377 1.00000 139 -4.0334 1.00000 140 -4.0106 1.00000 141 -3.9983 1.00000 142 -3.9786 1.00000 143 -3.9731 1.00000 144 -3.9387 1.00000 145 -3.9244 1.00000 146 -3.9011 1.00000 147 -3.8196 1.00000 148 -3.8054 1.00000 149 -3.8013 1.00000 150 -3.7908 1.00000 151 -3.7810 1.00000 152 -3.7782 1.00000 153 -3.7608 1.00000 154 -3.7140 1.00000 155 -3.7093 1.00000 156 -3.6907 1.00000 157 -3.6752 1.00000 158 -3.6715 1.00000 159 -3.6450 1.00000 160 -3.6345 1.00000 161 -3.6082 1.00000 162 -3.6014 1.00000 163 -3.5971 1.00000 164 -3.5849 1.00000 165 -3.5803 1.00000 166 -3.5722 1.00000 167 -3.5550 1.00000 168 -3.5429 1.00000 169 -3.5350 1.00000 170 -3.4897 1.00000 171 -3.4841 1.00000 172 -3.4684 1.00000 173 -3.4464 1.00000 174 -3.4444 1.00000 175 -3.4355 1.00000 176 -3.4211 1.00000 177 -3.4140 1.00000 178 -3.4010 1.00000 179 -3.3948 1.00000 180 -3.3900 1.00000 181 -3.3806 1.00000 182 -3.3330 1.00000 183 -3.3257 1.00000 184 -3.3054 1.00000 185 -3.2854 1.00000 186 -3.2750 1.00000 187 -3.2664 1.00000 188 -3.2541 1.00000 189 -3.2477 1.00000 190 -3.2413 1.00000 191 -3.2391 1.00000 192 -3.2206 1.00000 193 -3.2121 1.00000 194 -3.2008 1.00000 195 -3.1930 1.00000 196 -3.1915 1.00000 197 -3.1798 1.00000 198 -3.1549 1.00000 199 -3.1320 1.00000 200 -3.0357 1.00000 201 -3.0331 1.00000 202 -3.0156 1.00000 203 -2.9540 1.00000 204 -2.9464 1.00000 205 -2.9357 1.00000 206 -2.9236 1.00000 207 -2.9175 1.00000 208 -2.9076 1.00000 209 -2.8977 1.00000 210 -2.8332 1.00000 211 -2.8134 1.00000 212 -2.8096 1.00000 213 -2.8080 1.00000 214 -2.7909 1.00000 215 -2.6594 1.00000 216 -2.6541 1.00000 217 -2.6462 1.00000 218 -2.6400 1.00000 219 -2.6310 1.00000 220 -2.5883 1.00000 221 -2.4931 1.00000 222 -2.4839 1.00000 223 -2.4745 1.00000 224 -2.4691 1.00000 225 -2.4649 1.00000 226 -2.4614 1.00000 227 -2.4593 1.00000 228 -2.4550 1.00000 229 -2.4507 1.00000 230 -2.4476 1.00000 231 -2.4223 1.00000 232 -2.4083 1.00000 233 -2.3808 1.00000 234 -2.3711 1.00000 235 -2.3594 1.00000 236 -2.3523 1.00000 237 -2.2757 1.00000 238 -2.2703 1.00000 239 -2.2598 1.00000 240 -2.2580 1.00000 241 -2.2151 1.00000 242 -2.1924 1.00000 243 -2.1864 1.00000 244 -2.1311 1.00000 245 -2.0863 1.00000 246 -2.0668 1.00000 247 -2.0581 1.00000 248 -2.0135 1.00000 249 -2.0096 1.00000 250 -1.9936 1.00000 251 -1.9866 1.00000 252 -1.9147 1.00000 253 -1.8954 1.00000 254 -1.8868 1.00000 255 -1.8692 1.00000 256 -1.8541 1.00000 257 -1.8040 1.00000 258 -1.7974 1.00000 259 -1.7107 1.00000 260 -1.6955 1.00000 261 -1.6896 1.00000 262 -1.6695 1.00000 263 -1.6651 1.00000 264 -1.6495 1.00000 265 -1.6466 1.00000 266 -1.6099 1.00000 267 -1.6069 1.00000 268 -1.5141 1.00000 269 -1.5083 1.00000 270 -1.4973 1.00000 271 -1.4883 1.00000 272 -1.4830 1.00000 273 -1.4762 1.00000 274 -1.4275 1.00000 275 -1.4220 1.00000 276 -1.4075 1.00000 277 -1.3963 1.00000 278 -1.3927 1.00000 279 -1.3890 1.00000 280 -1.3838 1.00000 281 -1.3622 1.00000 282 -1.3550 1.00000 283 -1.3500 1.00000 284 -1.3218 1.00000 285 -1.3000 1.00000 286 -1.2868 1.00000 287 -1.2729 1.00000 288 -1.2392 1.00000 289 -1.2239 1.00000 290 -1.1989 1.00000 291 -1.1964 1.00000 292 -1.1421 1.00000 293 -1.1363 1.00000 294 -1.1309 1.00000 295 -1.1287 1.00000 296 -1.1080 1.00000 297 -1.0783 1.00000 298 -0.9742 1.00000 299 -0.9622 1.00000 300 -0.9453 1.00000 301 -0.9214 1.00000 302 -0.9107 1.00000 303 -0.9068 1.00000 304 -0.8769 1.00000 305 -0.8607 1.00000 306 -0.8435 1.00000 307 -0.8042 1.00000 308 -0.7954 1.00000 309 -0.7747 1.00000 310 -0.7353 1.00000 311 -0.7232 1.00000 312 -0.7221 1.00000 313 -0.7049 1.00000 314 -0.6738 1.00000 315 -0.6559 1.00000 316 -0.6544 1.00000 317 -0.6072 1.00000 318 -0.6038 1.00000 319 -0.5996 1.00000 320 -0.5899 1.00000 321 -0.5434 1.00000 322 -0.5400 1.00000 323 -0.5068 1.00000 324 -0.4976 1.00000 325 -0.4834 1.00000 326 -0.4758 1.00000 327 -0.4700 1.00000 328 -0.4613 1.00001 329 -0.4544 1.00002 330 -0.4237 1.00049 331 -0.4224 1.00055 332 -0.4148 1.00112 333 -0.4134 1.00127 334 -0.3977 1.00454 335 -0.3914 1.00703 336 -0.3508 1.03546 337 -0.3044 0.74019 338 -0.2817 0.36977 339 -0.2725 0.22964 340 -0.2646 0.13161 341 -0.2233 -0.03414 342 -0.2157 -0.02874 343 -0.2099 -0.02343 344 -0.2082 -0.02192 345 -0.2021 -0.01654 346 -0.1962 -0.01207 347 -0.1807 -0.00436 348 -0.1772 -0.00334 349 -0.0476 -0.00000 350 -0.0259 -0.00000 351 -0.0176 -0.00000 352 0.0086 -0.00000 353 0.0207 -0.00000 354 0.0368 -0.00000 355 0.0492 -0.00000 356 0.0502 -0.00000 357 0.2501 -0.00000 358 0.3672 -0.00000 359 0.3819 -0.00000 360 0.3835 -0.00000 361 0.4877 -0.00000 362 0.5255 -0.00000 363 0.5551 -0.00000 364 0.5632 -0.00000 365 0.6508 -0.00000 366 1.1971 0.00000 367 1.3169 0.00000 368 1.3194 0.00000 369 1.3841 0.00000 370 1.4930 0.00000 371 1.5907 0.00000 372 1.6419 0.00000 373 1.6860 0.00000 374 1.6897 0.00000 375 1.7728 0.00000 376 1.8862 0.00000 377 2.0060 0.00000 378 2.0130 0.00000 379 2.0504 0.00000 380 2.1898 0.00000 381 2.1941 0.00000 382 2.6703 0.00000 383 2.6875 0.00000 384 2.7053 0.00000 385 2.7335 0.00000 386 2.8777 0.00000 387 3.0177 0.00000 388 3.2331 0.00000 389 3.2362 0.00000 390 3.2605 0.00000 391 3.2925 0.00000 392 3.6946 0.00000 393 3.7418 0.00000 394 3.8290 0.00000 395 3.8708 0.00000 396 3.9741 0.00000 397 4.0054 0.00000 398 4.0314 0.00000 399 4.1548 0.00000 400 4.1822 0.00000 401 4.6899 0.00000 402 4.9546 0.00000 403 4.9678 0.00000 404 5.0389 0.00000 405 5.1243 0.00000 406 5.1784 0.00000 407 5.2217 0.00000 408 5.3264 0.00000 409 5.3551 0.00000 410 5.3740 0.00000 411 5.4092 0.00000 412 5.4870 0.00000 413 5.6073 0.00000 414 5.6449 0.00000 415 5.6966 0.00000 416 5.7461 0.00000 417 5.8329 0.00000 418 5.8553 0.00000 419 5.8849 0.00000 420 5.8899 0.00000 421 5.9055 0.00000 422 5.9199 0.00000 423 5.9373 0.00000 424 5.9475 0.00000 425 6.0150 0.00000 426 6.0372 0.00000 427 6.1772 0.00000 428 6.2906 0.00000 429 6.3292 0.00000 430 6.4165 0.00000 431 6.4428 0.00000 432 6.5734 0.00000 433 6.5892 0.00000 434 6.6403 0.00000 435 6.6541 0.00000 436 6.6945 0.00000 437 6.7117 0.00000 438 6.7244 0.00000 439 6.7935 0.00000 440 6.8155 0.00000 441 6.8350 0.00000 442 6.8819 0.00000 443 6.9232 0.00000 444 6.9974 0.00000 445 7.0483 0.00000 446 7.1171 0.00000 447 7.2278 0.00000 448 7.3195 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1516 1.00000 2 -22.3699 1.00000 3 -21.5879 1.00000 4 -20.6498 1.00000 5 -10.1636 1.00000 6 -9.9292 1.00000 7 -9.5613 1.00000 8 -9.1991 1.00000 9 -9.1939 1.00000 10 -9.1872 1.00000 11 -7.8899 1.00000 12 -7.8633 1.00000 13 -7.8580 1.00000 14 -7.5321 1.00000 15 -7.4994 1.00000 16 -7.4893 1.00000 17 -7.4765 1.00000 18 -7.0395 1.00000 19 -7.0250 1.00000 20 -7.0213 1.00000 21 -7.0179 1.00000 22 -7.0145 1.00000 23 -7.0053 1.00000 24 -6.7758 1.00000 25 -6.7380 1.00000 26 -6.7350 1.00000 27 -6.7325 1.00000 28 -6.7297 1.00000 29 -6.7244 1.00000 30 -6.7054 1.00000 31 -6.6625 1.00000 32 -6.6572 1.00000 33 -6.6551 1.00000 34 -6.6533 1.00000 35 -6.6451 1.00000 36 -6.6411 1.00000 37 -6.5235 1.00000 38 -6.5198 1.00000 39 -6.5135 1.00000 40 -6.5082 1.00000 41 -6.5019 1.00000 42 -6.4903 1.00000 43 -6.4592 1.00000 44 -6.4552 1.00000 45 -6.4471 1.00000 46 -6.2482 1.00000 47 -6.2158 1.00000 48 -6.2119 1.00000 49 -6.2091 1.00000 50 -6.2072 1.00000 51 -6.2042 1.00000 52 -6.1976 1.00000 53 -6.1705 1.00000 54 -6.0901 1.00000 55 -6.0835 1.00000 56 -6.0772 1.00000 57 -6.0508 1.00000 58 -6.0258 1.00000 59 -6.0234 1.00000 60 -6.0205 1.00000 61 -6.0200 1.00000 62 -6.0181 1.00000 63 -5.8189 1.00000 64 -5.7376 1.00000 65 -5.7286 1.00000 66 -5.7227 1.00000 67 -5.7184 1.00000 68 -5.7165 1.00000 69 -5.7137 1.00000 70 -5.7114 1.00000 71 -5.7074 1.00000 72 -5.6831 1.00000 73 -5.6702 1.00000 74 -5.6660 1.00000 75 -5.6266 1.00000 76 -5.5883 1.00000 77 -5.5864 1.00000 78 -5.5800 1.00000 79 -5.5601 1.00000 80 -5.5563 1.00000 81 -5.5504 1.00000 82 -5.4590 1.00000 83 -5.4538 1.00000 84 -5.4351 1.00000 85 -5.2427 1.00000 86 -5.2295 1.00000 87 -5.2222 1.00000 88 -5.1429 1.00000 89 -5.1081 1.00000 90 -5.1050 1.00000 91 -5.1025 1.00000 92 -5.1000 1.00000 93 -5.0965 1.00000 94 -5.0916 1.00000 95 -5.0871 1.00000 96 -5.0786 1.00000 97 -5.0734 1.00000 98 -5.0488 1.00000 99 -4.9553 1.00000 100 -4.9477 1.00000 101 -4.9463 1.00000 102 -4.8543 1.00000 103 -4.8298 1.00000 104 -4.7633 1.00000 105 -4.7579 1.00000 106 -4.7525 1.00000 107 -4.7385 1.00000 108 -4.7324 1.00000 109 -4.7275 1.00000 110 -4.6838 1.00000 111 -4.5926 1.00000 112 -4.5902 1.00000 113 -4.5726 1.00000 114 -4.4782 1.00000 115 -4.4742 1.00000 116 -4.4486 1.00000 117 -4.3772 1.00000 118 -4.3742 1.00000 119 -4.3710 1.00000 120 -4.3670 1.00000 121 -4.3652 1.00000 122 -4.3623 1.00000 123 -4.3606 1.00000 124 -4.3569 1.00000 125 -4.3518 1.00000 126 -4.3501 1.00000 127 -4.3481 1.00000 128 -4.3243 1.00000 129 -4.2424 1.00000 130 -4.0932 1.00000 131 -4.0698 1.00000 132 -4.0647 1.00000 133 -4.0466 1.00000 134 -4.0442 1.00000 135 -4.0365 1.00000 136 -4.0324 1.00000 137 -4.0231 1.00000 138 -4.0057 1.00000 139 -3.9895 1.00000 140 -3.9729 1.00000 141 -3.8975 1.00000 142 -3.8932 1.00000 143 -3.8875 1.00000 144 -3.8854 1.00000 145 -3.8778 1.00000 146 -3.8760 1.00000 147 -3.8019 1.00000 148 -3.7987 1.00000 149 -3.7952 1.00000 150 -3.7913 1.00000 151 -3.7896 1.00000 152 -3.7882 1.00000 153 -3.7815 1.00000 154 -3.7633 1.00000 155 -3.7605 1.00000 156 -3.7284 1.00000 157 -3.7216 1.00000 158 -3.7141 1.00000 159 -3.7112 1.00000 160 -3.6954 1.00000 161 -3.6900 1.00000 162 -3.6514 1.00000 163 -3.6412 1.00000 164 -3.6277 1.00000 165 -3.5772 1.00000 166 -3.5735 1.00000 167 -3.5350 1.00000 168 -3.5103 1.00000 169 -3.5046 1.00000 170 -3.4998 1.00000 171 -3.4985 1.00000 172 -3.4937 1.00000 173 -3.4904 1.00000 174 -3.4856 1.00000 175 -3.4844 1.00000 176 -3.4736 1.00000 177 -3.4622 1.00000 178 -3.4607 1.00000 179 -3.4473 1.00000 180 -3.4080 1.00000 181 -3.4059 1.00000 182 -3.4016 1.00000 183 -3.3876 1.00000 184 -3.3592 1.00000 185 -3.3529 1.00000 186 -3.3419 1.00000 187 -3.3274 1.00000 188 -3.3242 1.00000 189 -3.3101 1.00000 190 -3.2695 1.00000 191 -3.2639 1.00000 192 -3.1957 1.00000 193 -3.1916 1.00000 194 -3.1734 1.00000 195 -3.1678 1.00000 196 -3.1579 1.00000 197 -3.0687 1.00000 198 -3.0656 1.00000 199 -3.0617 1.00000 200 -3.0590 1.00000 201 -3.0518 1.00000 202 -3.0312 1.00000 203 -2.9957 1.00000 204 -2.9888 1.00000 205 -2.9588 1.00000 206 -2.9127 1.00000 207 -2.9049 1.00000 208 -2.8909 1.00000 209 -2.8854 1.00000 210 -2.7951 1.00000 211 -2.7692 1.00000 212 -2.7643 1.00000 213 -2.5160 1.00000 214 -2.5054 1.00000 215 -2.4973 1.00000 216 -2.4467 1.00000 217 -2.4403 1.00000 218 -2.4352 1.00000 219 -2.4302 1.00000 220 -2.4261 1.00000 221 -2.4208 1.00000 222 -2.3966 1.00000 223 -2.3872 1.00000 224 -2.3803 1.00000 225 -2.3388 1.00000 226 -2.3340 1.00000 227 -2.3244 1.00000 228 -2.3053 1.00000 229 -2.2968 1.00000 230 -2.2855 1.00000 231 -2.2765 1.00000 232 -2.2722 1.00000 233 -2.2659 1.00000 234 -2.2541 1.00000 235 -2.2476 1.00000 236 -2.2330 1.00000 237 -2.2290 1.00000 238 -2.1649 1.00000 239 -2.1554 1.00000 240 -2.1465 1.00000 241 -2.1392 1.00000 242 -2.1362 1.00000 243 -2.1337 1.00000 244 -2.1219 1.00000 245 -2.1107 1.00000 246 -2.0693 1.00000 247 -2.0139 1.00000 248 -2.0096 1.00000 249 -2.0008 1.00000 250 -1.9988 1.00000 251 -1.9936 1.00000 252 -1.9799 1.00000 253 -1.9718 1.00000 254 -1.9491 1.00000 255 -1.9433 1.00000 256 -1.9380 1.00000 257 -1.9214 1.00000 258 -1.8997 1.00000 259 -1.8944 1.00000 260 -1.8903 1.00000 261 -1.8554 1.00000 262 -1.6714 1.00000 263 -1.6521 1.00000 264 -1.6260 1.00000 265 -1.5544 1.00000 266 -1.5481 1.00000 267 -1.5443 1.00000 268 -1.5026 1.00000 269 -1.4941 1.00000 270 -1.4901 1.00000 271 -1.4870 1.00000 272 -1.4831 1.00000 273 -1.4604 1.00000 274 -1.3952 1.00000 275 -1.3904 1.00000 276 -1.3724 1.00000 277 -1.2899 1.00000 278 -1.2807 1.00000 279 -1.2753 1.00000 280 -1.2699 1.00000 281 -1.2664 1.00000 282 -1.2614 1.00000 283 -1.2560 1.00000 284 -1.2490 1.00000 285 -1.2247 1.00000 286 -1.1698 1.00000 287 -1.1489 1.00000 288 -1.1365 1.00000 289 -1.1249 1.00000 290 -1.1212 1.00000 291 -1.1148 1.00000 292 -1.1071 1.00000 293 -1.1008 1.00000 294 -1.0976 1.00000 295 -1.0949 1.00000 296 -1.0905 1.00000 297 -1.0732 1.00000 298 -1.0650 1.00000 299 -1.0630 1.00000 300 -1.0551 1.00000 301 -1.0152 1.00000 302 -1.0009 1.00000 303 -0.9705 1.00000 304 -0.8984 1.00000 305 -0.8297 1.00000 306 -0.8213 1.00000 307 -0.8121 1.00000 308 -0.8019 1.00000 309 -0.7974 1.00000 310 -0.7547 1.00000 311 -0.7101 1.00000 312 -0.7036 1.00000 313 -0.6945 1.00000 314 -0.6350 1.00000 315 -0.6248 1.00000 316 -0.6214 1.00000 317 -0.6185 1.00000 318 -0.6118 1.00000 319 -0.5970 1.00000 320 -0.5918 1.00000 321 -0.5859 1.00000 322 -0.5670 1.00000 323 -0.5322 1.00000 324 -0.5243 1.00000 325 -0.5212 1.00000 326 -0.5168 1.00000 327 -0.5104 1.00000 328 -0.4991 1.00000 329 -0.4888 1.00000 330 -0.4831 1.00000 331 -0.4738 1.00000 332 -0.4687 1.00000 333 -0.4660 1.00000 334 -0.4622 1.00001 335 -0.4600 1.00001 336 -0.4534 1.00002 337 -0.4490 1.00003 338 -0.4461 1.00004 339 -0.4430 1.00006 340 -0.4215 1.00061 341 -0.4170 1.00092 342 -0.4074 1.00213 343 -0.3042 0.73826 344 -0.1835 -0.00533 345 -0.1785 -0.00369 346 -0.1736 -0.00252 347 -0.1688 -0.00168 348 -0.1658 -0.00131 349 -0.1475 -0.00022 350 -0.1234 -0.00001 351 -0.1204 -0.00001 352 -0.0926 -0.00000 353 0.1489 -0.00000 354 0.1524 -0.00000 355 0.1655 -0.00000 356 0.1698 -0.00000 357 0.1706 -0.00000 358 0.1771 -0.00000 359 0.3736 -0.00000 360 0.3837 -0.00000 361 0.3905 -0.00000 362 0.3956 -0.00000 363 0.3997 -0.00000 364 0.4007 -0.00000 365 0.5040 -0.00000 366 0.5261 -0.00000 367 0.5837 -0.00000 368 0.9143 -0.00000 369 0.9275 -0.00000 370 1.0392 -0.00000 371 1.4193 0.00000 372 1.4353 0.00000 373 1.4391 0.00000 374 1.4498 0.00000 375 1.4523 0.00000 376 1.5892 0.00000 377 2.0184 0.00000 378 2.4445 0.00000 379 2.4755 0.00000 380 2.5220 0.00000 381 2.5985 0.00000 382 2.6316 0.00000 383 2.7576 0.00000 384 3.0035 0.00000 385 3.0077 0.00000 386 3.0095 0.00000 387 3.4727 0.00000 388 3.4789 0.00000 389 3.4859 0.00000 390 3.6861 0.00000 391 3.7014 0.00000 392 3.7183 0.00000 393 3.7394 0.00000 394 3.7463 0.00000 395 3.8718 0.00000 396 3.9381 0.00000 397 3.9477 0.00000 398 3.9584 0.00000 399 4.3490 0.00000 400 4.3559 0.00000 401 4.3636 0.00000 402 4.6065 0.00000 403 4.6529 0.00000 404 4.6581 0.00000 405 4.7506 0.00000 406 4.9159 0.00000 407 5.0688 0.00000 408 5.2187 0.00000 409 5.3030 0.00000 410 5.3369 0.00000 411 5.4348 0.00000 412 5.5674 0.00000 413 5.6883 0.00000 414 5.7050 0.00000 415 5.7293 0.00000 416 5.7635 0.00000 417 5.8113 0.00000 418 5.8343 0.00000 419 5.9031 0.00000 420 5.9388 0.00000 421 5.9909 0.00000 422 6.0550 0.00000 423 6.1136 0.00000 424 6.1663 0.00000 425 6.2778 0.00000 426 6.3002 0.00000 427 6.3193 0.00000 428 6.3538 0.00000 429 6.3699 0.00000 430 6.4058 0.00000 431 6.4365 0.00000 432 6.4782 0.00000 433 6.5320 0.00000 434 6.5393 0.00000 435 6.5683 0.00000 436 6.5788 0.00000 437 6.6760 0.00000 438 6.7362 0.00000 439 6.8541 0.00000 440 6.9021 0.00000 441 6.9220 0.00000 442 7.0042 0.00000 443 7.2508 0.00000 444 7.2926 0.00000 445 7.3403 0.00000 446 7.4171 0.00000 447 7.5301 0.00000 448 7.6272 0.00000 Fermi energy: -0.2894789742 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1516 1.00000 2 -22.3700 1.00000 3 -21.5880 1.00000 4 -20.6498 1.00000 5 -10.1639 1.00000 6 -9.9293 1.00000 7 -9.9016 1.00000 8 -9.5608 1.00000 9 -8.5514 1.00000 10 -8.0712 1.00000 11 -8.0668 1.00000 12 -8.0637 1.00000 13 -8.0606 1.00000 14 -8.0557 1.00000 15 -8.0541 1.00000 16 -7.5517 1.00000 17 -7.4150 1.00000 18 -7.3722 1.00000 19 -7.1394 1.00000 20 -7.1310 1.00000 21 -7.1281 1.00000 22 -7.0252 1.00000 23 -6.9894 1.00000 24 -6.9868 1.00000 25 -6.9852 1.00000 26 -6.9797 1.00000 27 -6.9788 1.00000 28 -6.9763 1.00000 29 -6.9744 1.00000 30 -6.9732 1.00000 31 -6.6910 1.00000 32 -6.5267 1.00000 33 -6.5236 1.00000 34 -6.5134 1.00000 35 -6.2566 1.00000 36 -6.2345 1.00000 37 -6.2314 1.00000 38 -6.2308 1.00000 39 -6.2229 1.00000 40 -6.2215 1.00000 41 -6.2205 1.00000 42 -6.2178 1.00000 43 -6.2154 1.00000 44 -6.2129 1.00000 45 -6.2121 1.00000 46 -6.2114 1.00000 47 -6.2091 1.00000 48 -6.2089 1.00000 49 -6.2066 1.00000 50 -6.2042 1.00000 51 -6.1727 1.00000 52 -6.1318 1.00000 53 -6.1274 1.00000 54 -6.1252 1.00000 55 -6.0726 1.00000 56 -6.0690 1.00000 57 -6.0606 1.00000 58 -6.0580 1.00000 59 -6.0551 1.00000 60 -6.0506 1.00000 61 -5.9245 1.00000 62 -5.8699 1.00000 63 -5.8660 1.00000 64 -5.8652 1.00000 65 -5.8589 1.00000 66 -5.8538 1.00000 67 -5.7764 1.00000 68 -5.7411 1.00000 69 -5.7378 1.00000 70 -5.7361 1.00000 71 -5.7332 1.00000 72 -5.7323 1.00000 73 -5.6855 1.00000 74 -5.3952 1.00000 75 -5.3890 1.00000 76 -5.3871 1.00000 77 -5.3860 1.00000 78 -5.3845 1.00000 79 -5.3830 1.00000 80 -5.3213 1.00000 81 -5.3042 1.00000 82 -5.3001 1.00000 83 -5.2459 1.00000 84 -5.2326 1.00000 85 -5.2307 1.00000 86 -5.2296 1.00000 87 -5.2271 1.00000 88 -5.2049 1.00000 89 -5.1947 1.00000 90 -5.1944 1.00000 91 -5.1912 1.00000 92 -5.1880 1.00000 93 -5.1824 1.00000 94 -5.1789 1.00000 95 -4.9083 1.00000 96 -4.8034 1.00000 97 -4.7883 1.00000 98 -4.7857 1.00000 99 -4.7803 1.00000 100 -4.7771 1.00000 101 -4.7521 1.00000 102 -4.7304 1.00000 103 -4.7298 1.00000 104 -4.7253 1.00000 105 -4.7232 1.00000 106 -4.7213 1.00000 107 -4.7179 1.00000 108 -4.7160 1.00000 109 -4.7131 1.00000 110 -4.7117 1.00000 111 -4.7074 1.00000 112 -4.7018 1.00000 113 -4.6580 1.00000 114 -4.5878 1.00000 115 -4.5803 1.00000 116 -4.5786 1.00000 117 -4.5746 1.00000 118 -4.5724 1.00000 119 -4.5068 1.00000 120 -4.3240 1.00000 121 -4.3036 1.00000 122 -4.2967 1.00000 123 -4.2955 1.00000 124 -4.2882 1.00000 125 -4.2833 1.00000 126 -4.2817 1.00000 127 -4.2771 1.00000 128 -4.2733 1.00000 129 -4.2182 1.00000 130 -4.1989 1.00000 131 -4.1937 1.00000 132 -4.1814 1.00000 133 -4.1508 1.00000 134 -4.1375 1.00000 135 -4.1294 1.00000 136 -4.1260 1.00000 137 -4.1212 1.00000 138 -4.1193 1.00000 139 -4.0832 1.00000 140 -3.9919 1.00000 141 -3.9837 1.00000 142 -3.9787 1.00000 143 -3.9769 1.00000 144 -3.9731 1.00000 145 -3.9627 1.00000 146 -3.9600 1.00000 147 -3.9586 1.00000 148 -3.9445 1.00000 149 -3.8502 1.00000 150 -3.8487 1.00000 151 -3.7583 1.00000 152 -3.7534 1.00000 153 -3.7499 1.00000 154 -3.7466 1.00000 155 -3.7423 1.00000 156 -3.7294 1.00000 157 -3.6624 1.00000 158 -3.6557 1.00000 159 -3.6527 1.00000 160 -3.5183 1.00000 161 -3.5027 1.00000 162 -3.5016 1.00000 163 -3.4993 1.00000 164 -3.4972 1.00000 165 -3.4881 1.00000 166 -3.4277 1.00000 167 -3.4245 1.00000 168 -3.4048 1.00000 169 -3.4043 1.00000 170 -3.3981 1.00000 171 -3.3916 1.00000 172 -3.3843 1.00000 173 -3.3834 1.00000 174 -3.3818 1.00000 175 -3.3397 1.00000 176 -3.3303 1.00000 177 -3.3236 1.00000 178 -3.3132 1.00000 179 -3.3088 1.00000 180 -3.3069 1.00000 181 -3.3049 1.00000 182 -3.3032 1.00000 183 -3.3018 1.00000 184 -3.2982 1.00000 185 -3.2969 1.00000 186 -3.2933 1.00000 187 -3.2898 1.00000 188 -3.2887 1.00000 189 -3.2860 1.00000 190 -3.2840 1.00000 191 -3.2777 1.00000 192 -3.2741 1.00000 193 -3.2723 1.00000 194 -3.2588 1.00000 195 -3.1683 1.00000 196 -3.1670 1.00000 197 -3.1603 1.00000 198 -3.1586 1.00000 199 -3.1539 1.00000 200 -3.1505 1.00000 201 -3.1124 1.00000 202 -3.1061 1.00000 203 -3.0992 1.00000 204 -3.0858 1.00000 205 -3.0845 1.00000 206 -3.0630 1.00000 207 -3.0459 1.00000 208 -3.0067 1.00000 209 -3.0043 1.00000 210 -2.9989 1.00000 211 -2.9820 1.00000 212 -2.9799 1.00000 213 -2.9750 1.00000 214 -2.9623 1.00000 215 -2.9484 1.00000 216 -2.9016 1.00000 217 -2.8748 1.00000 218 -2.5997 1.00000 219 -2.5952 1.00000 220 -2.5939 1.00000 221 -2.5926 1.00000 222 -2.5879 1.00000 223 -2.5839 1.00000 224 -2.5275 1.00000 225 -2.5255 1.00000 226 -2.5237 1.00000 227 -2.5207 1.00000 228 -2.5197 1.00000 229 -2.5164 1.00000 230 -2.4880 1.00000 231 -2.4851 1.00000 232 -2.4802 1.00000 233 -2.4127 1.00000 234 -2.4046 1.00000 235 -2.3813 1.00000 236 -2.3341 1.00000 237 -2.3303 1.00000 238 -2.3264 1.00000 239 -2.3223 1.00000 240 -2.3207 1.00000 241 -2.3101 1.00000 242 -2.2441 1.00000 243 -2.2324 1.00000 244 -2.2275 1.00000 245 -2.2254 1.00000 246 -2.2213 1.00000 247 -2.1282 1.00000 248 -1.9599 1.00000 249 -1.9517 1.00000 250 -1.9490 1.00000 251 -1.9307 1.00000 252 -1.9295 1.00000 253 -1.9275 1.00000 254 -1.8904 1.00000 255 -1.8800 1.00000 256 -1.8682 1.00000 257 -1.8661 1.00000 258 -1.8509 1.00000 259 -1.8440 1.00000 260 -1.8406 1.00000 261 -1.8384 1.00000 262 -1.8345 1.00000 263 -1.8072 1.00000 264 -1.8059 1.00000 265 -1.8041 1.00000 266 -1.8020 1.00000 267 -1.8004 1.00000 268 -1.7921 1.00000 269 -1.6551 1.00000 270 -1.6482 1.00000 271 -1.6462 1.00000 272 -1.6311 1.00000 273 -1.6191 1.00000 274 -1.6159 1.00000 275 -1.5777 1.00000 276 -1.5700 1.00000 277 -1.5605 1.00000 278 -1.5562 1.00000 279 -1.5442 1.00000 280 -1.5265 1.00000 281 -1.5130 1.00000 282 -1.5056 1.00000 283 -1.5023 1.00000 284 -1.4985 1.00000 285 -1.4966 1.00000 286 -1.4892 1.00000 287 -1.4812 1.00000 288 -1.3689 1.00000 289 -1.3656 1.00000 290 -1.3545 1.00000 291 -1.3503 1.00000 292 -1.3472 1.00000 293 -1.3445 1.00000 294 -1.3251 1.00000 295 -1.2490 1.00000 296 -1.2440 1.00000 297 -1.2339 1.00000 298 -1.0607 1.00000 299 -1.0569 1.00000 300 -1.0276 1.00000 301 -0.8558 1.00000 302 -0.8467 1.00000 303 -0.8286 1.00000 304 -0.8232 1.00000 305 -0.8196 1.00000 306 -0.8167 1.00000 307 -0.7717 1.00000 308 -0.7694 1.00000 309 -0.7359 1.00000 310 -0.6348 1.00000 311 -0.6284 1.00000 312 -0.6269 1.00000 313 -0.6180 1.00000 314 -0.6173 1.00000 315 -0.5556 1.00000 316 -0.5212 1.00000 317 -0.5120 1.00000 318 -0.4549 1.00002 319 -0.4274 1.00034 320 -0.4252 1.00042 321 -0.4185 1.00080 322 -0.3192 0.91743 323 -0.3132 0.85561 324 -0.2675 0.16539 325 -0.2646 0.13115 326 -0.2526 0.02774 327 -0.2488 0.00643 328 -0.2466 -0.00347 329 -0.2443 -0.01189 330 -0.2428 -0.01673 331 -0.2412 -0.02115 332 -0.2390 -0.02604 333 -0.2381 -0.02771 334 -0.2351 -0.03195 335 -0.2179 -0.03058 336 -0.1940 -0.01061 337 -0.1917 -0.00920 338 -0.1899 -0.00822 339 -0.0478 -0.00000 340 -0.0353 -0.00000 341 -0.0315 -0.00000 342 -0.0250 -0.00000 343 -0.0162 -0.00000 344 -0.0150 -0.00000 345 -0.0123 -0.00000 346 -0.0117 -0.00000 347 0.0063 -0.00000 348 0.0076 -0.00000 349 0.0097 -0.00000 350 0.0145 -0.00000 351 0.0156 -0.00000 352 0.0185 -0.00000 353 0.1410 -0.00000 354 0.2782 -0.00000 355 0.2819 -0.00000 356 0.2871 -0.00000 357 0.3064 -0.00000 358 0.3080 -0.00000 359 0.3149 -0.00000 360 0.4104 -0.00000 361 0.6515 -0.00000 362 0.6557 -0.00000 363 0.7009 -0.00000 364 1.7679 0.00000 365 1.7692 0.00000 366 1.7716 0.00000 367 1.7734 0.00000 368 1.7743 0.00000 369 1.7752 0.00000 370 1.9087 0.00000 371 2.0461 0.00000 372 2.0669 0.00000 373 2.0831 0.00000 374 2.0966 0.00000 375 2.1022 0.00000 376 2.1082 0.00000 377 2.1140 0.00000 378 2.1422 0.00000 379 2.2635 0.00000 380 2.2895 0.00000 381 2.2925 0.00000 382 2.3036 0.00000 383 2.3084 0.00000 384 2.3190 0.00000 385 2.3512 0.00000 386 2.4385 0.00000 387 2.4456 0.00000 388 2.4739 0.00000 389 2.7831 0.00000 390 2.7887 0.00000 391 2.7956 0.00000 392 3.3869 0.00000 393 3.4123 0.00000 394 3.4182 0.00000 395 3.4246 0.00000 396 3.4457 0.00000 397 3.5179 0.00000 398 4.1659 0.00000 399 4.2431 0.00000 400 4.3021 0.00000 401 4.3961 0.00000 402 4.4139 0.00000 403 4.5014 0.00000 404 4.7402 0.00000 405 5.1798 0.00000 406 5.2176 0.00000 407 5.2316 0.00000 408 5.2546 0.00000 409 5.2772 0.00000 410 5.2945 0.00000 411 5.3431 0.00000 412 5.3881 0.00000 413 5.5404 0.00000 414 5.6405 0.00000 415 5.6735 0.00000 416 5.7386 0.00000 417 5.7727 0.00000 418 5.8048 0.00000 419 5.8408 0.00000 420 5.9427 0.00000 421 6.0066 0.00000 422 6.0770 0.00000 423 6.1314 0.00000 424 6.2331 0.00000 425 6.2964 0.00000 426 6.3243 0.00000 427 6.3497 0.00000 428 6.3866 0.00000 429 6.4556 0.00000 430 6.5797 0.00000 431 6.7765 0.00000 432 6.8552 0.00000 433 6.9018 0.00000 434 6.9753 0.00000 435 7.0639 0.00000 436 7.1004 0.00000 437 7.1795 0.00000 438 7.2377 0.00000 439 7.3038 0.00000 440 7.4049 0.00000 441 7.4236 0.00000 442 7.4728 0.00000 443 7.5060 0.00000 444 7.5287 0.00000 445 7.5426 0.00000 446 7.5706 0.00000 447 8.7492 0.00000 448 8.8210 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1515 1.00000 2 -22.3698 1.00000 3 -21.5879 1.00000 4 -20.6497 1.00000 5 -10.1635 1.00000 6 -9.9291 1.00000 7 -9.6587 1.00000 8 -9.5603 1.00000 9 -8.9785 1.00000 10 -8.3698 1.00000 11 -8.3671 1.00000 12 -8.3117 1.00000 13 -7.6869 1.00000 14 -7.5319 1.00000 15 -7.4771 1.00000 16 -7.4704 1.00000 17 -7.3468 1.00000 18 -7.1790 1.00000 19 -7.1559 1.00000 20 -7.1477 1.00000 21 -7.1389 1.00000 22 -7.1367 1.00000 23 -6.9669 1.00000 24 -6.9600 1.00000 25 -6.9045 1.00000 26 -6.8060 1.00000 27 -6.8007 1.00000 28 -6.7852 1.00000 29 -6.7459 1.00000 30 -6.7359 1.00000 31 -6.7097 1.00000 32 -6.6386 1.00000 33 -6.6150 1.00000 34 -6.5960 1.00000 35 -6.5197 1.00000 36 -6.5144 1.00000 37 -6.5079 1.00000 38 -6.4117 1.00000 39 -6.4006 1.00000 40 -6.3969 1.00000 41 -6.3761 1.00000 42 -6.3723 1.00000 43 -6.2795 1.00000 44 -6.2681 1.00000 45 -6.2539 1.00000 46 -6.2320 1.00000 47 -6.2184 1.00000 48 -6.1738 1.00000 49 -6.1606 1.00000 50 -6.1547 1.00000 51 -6.0905 1.00000 52 -6.0891 1.00000 53 -6.0699 1.00000 54 -6.0632 1.00000 55 -6.0494 1.00000 56 -6.0483 1.00000 57 -6.0325 1.00000 58 -6.0188 1.00000 59 -6.0024 1.00000 60 -6.0001 1.00000 61 -5.9949 1.00000 62 -5.9878 1.00000 63 -5.9839 1.00000 64 -5.9814 1.00000 65 -5.9171 1.00000 66 -5.9113 1.00000 67 -5.8528 1.00000 68 -5.8283 1.00000 69 -5.8038 1.00000 70 -5.7711 1.00000 71 -5.7343 1.00000 72 -5.7055 1.00000 73 -5.6599 1.00000 74 -5.6524 1.00000 75 -5.6503 1.00000 76 -5.6023 1.00000 77 -5.5711 1.00000 78 -5.5646 1.00000 79 -5.4568 1.00000 80 -5.4537 1.00000 81 -5.3478 1.00000 82 -5.3407 1.00000 83 -5.2837 1.00000 84 -5.2793 1.00000 85 -5.2519 1.00000 86 -5.2328 1.00000 87 -5.2200 1.00000 88 -5.1302 1.00000 89 -5.1261 1.00000 90 -5.1107 1.00000 91 -5.1062 1.00000 92 -5.0715 1.00000 93 -5.0524 1.00000 94 -5.0467 1.00000 95 -5.0374 1.00000 96 -4.9999 1.00000 97 -4.9468 1.00000 98 -4.9367 1.00000 99 -4.9034 1.00000 100 -4.8762 1.00000 101 -4.8465 1.00000 102 -4.8321 1.00000 103 -4.8219 1.00000 104 -4.7946 1.00000 105 -4.7874 1.00000 106 -4.7673 1.00000 107 -4.7606 1.00000 108 -4.7263 1.00000 109 -4.6738 1.00000 110 -4.6620 1.00000 111 -4.6391 1.00000 112 -4.6184 1.00000 113 -4.6068 1.00000 114 -4.5905 1.00000 115 -4.5520 1.00000 116 -4.5408 1.00000 117 -4.5037 1.00000 118 -4.4176 1.00000 119 -4.4122 1.00000 120 -4.3930 1.00000 121 -4.3741 1.00000 122 -4.3652 1.00000 123 -4.3008 1.00000 124 -4.2917 1.00000 125 -4.2667 1.00000 126 -4.2129 1.00000 127 -4.2082 1.00000 128 -4.2055 1.00000 129 -4.1990 1.00000 130 -4.1788 1.00000 131 -4.1478 1.00000 132 -4.1053 1.00000 133 -4.0999 1.00000 134 -4.0986 1.00000 135 -4.0897 1.00000 136 -4.0808 1.00000 137 -4.0493 1.00000 138 -4.0420 1.00000 139 -4.0299 1.00000 140 -4.0048 1.00000 141 -3.9984 1.00000 142 -3.9741 1.00000 143 -3.9715 1.00000 144 -3.9373 1.00000 145 -3.9222 1.00000 146 -3.8943 1.00000 147 -3.8219 1.00000 148 -3.8084 1.00000 149 -3.8000 1.00000 150 -3.7923 1.00000 151 -3.7823 1.00000 152 -3.7792 1.00000 153 -3.7626 1.00000 154 -3.7221 1.00000 155 -3.7095 1.00000 156 -3.6909 1.00000 157 -3.6721 1.00000 158 -3.6667 1.00000 159 -3.6444 1.00000 160 -3.6372 1.00000 161 -3.6024 1.00000 162 -3.5996 1.00000 163 -3.5932 1.00000 164 -3.5828 1.00000 165 -3.5783 1.00000 166 -3.5678 1.00000 167 -3.5453 1.00000 168 -3.5360 1.00000 169 -3.5332 1.00000 170 -3.4858 1.00000 171 -3.4797 1.00000 172 -3.4674 1.00000 173 -3.4531 1.00000 174 -3.4390 1.00000 175 -3.4335 1.00000 176 -3.4176 1.00000 177 -3.4066 1.00000 178 -3.4012 1.00000 179 -3.3931 1.00000 180 -3.3903 1.00000 181 -3.3809 1.00000 182 -3.3382 1.00000 183 -3.3205 1.00000 184 -3.3041 1.00000 185 -3.2914 1.00000 186 -3.2761 1.00000 187 -3.2664 1.00000 188 -3.2544 1.00000 189 -3.2519 1.00000 190 -3.2431 1.00000 191 -3.2378 1.00000 192 -3.2293 1.00000 193 -3.2205 1.00000 194 -3.2053 1.00000 195 -3.1977 1.00000 196 -3.1936 1.00000 197 -3.1792 1.00000 198 -3.1453 1.00000 199 -3.1320 1.00000 200 -3.0481 1.00000 201 -3.0328 1.00000 202 -3.0087 1.00000 203 -2.9555 1.00000 204 -2.9454 1.00000 205 -2.9331 1.00000 206 -2.9280 1.00000 207 -2.9185 1.00000 208 -2.9058 1.00000 209 -2.8947 1.00000 210 -2.8318 1.00000 211 -2.8133 1.00000 212 -2.8118 1.00000 213 -2.8040 1.00000 214 -2.7940 1.00000 215 -2.6615 1.00000 216 -2.6503 1.00000 217 -2.6464 1.00000 218 -2.6376 1.00000 219 -2.6194 1.00000 220 -2.5987 1.00000 221 -2.4900 1.00000 222 -2.4819 1.00000 223 -2.4773 1.00000 224 -2.4724 1.00000 225 -2.4656 1.00000 226 -2.4622 1.00000 227 -2.4578 1.00000 228 -2.4525 1.00000 229 -2.4480 1.00000 230 -2.4419 1.00000 231 -2.4344 1.00000 232 -2.4072 1.00000 233 -2.3816 1.00000 234 -2.3724 1.00000 235 -2.3612 1.00000 236 -2.3543 1.00000 237 -2.2760 1.00000 238 -2.2719 1.00000 239 -2.2599 1.00000 240 -2.2511 1.00000 241 -2.2177 1.00000 242 -2.1951 1.00000 243 -2.1925 1.00000 244 -2.1363 1.00000 245 -2.0848 1.00000 246 -2.0646 1.00000 247 -2.0585 1.00000 248 -2.0199 1.00000 249 -2.0115 1.00000 250 -1.9930 1.00000 251 -1.9850 1.00000 252 -1.9121 1.00000 253 -1.8980 1.00000 254 -1.8812 1.00000 255 -1.8731 1.00000 256 -1.8475 1.00000 257 -1.8077 1.00000 258 -1.7994 1.00000 259 -1.7090 1.00000 260 -1.6911 1.00000 261 -1.6855 1.00000 262 -1.6742 1.00000 263 -1.6656 1.00000 264 -1.6538 1.00000 265 -1.6468 1.00000 266 -1.6100 1.00000 267 -1.6059 1.00000 268 -1.5168 1.00000 269 -1.5071 1.00000 270 -1.4939 1.00000 271 -1.4898 1.00000 272 -1.4813 1.00000 273 -1.4719 1.00000 274 -1.4309 1.00000 275 -1.4227 1.00000 276 -1.4058 1.00000 277 -1.3975 1.00000 278 -1.3951 1.00000 279 -1.3903 1.00000 280 -1.3859 1.00000 281 -1.3644 1.00000 282 -1.3541 1.00000 283 -1.3453 1.00000 284 -1.3230 1.00000 285 -1.2997 1.00000 286 -1.2887 1.00000 287 -1.2706 1.00000 288 -1.2362 1.00000 289 -1.2207 1.00000 290 -1.2002 1.00000 291 -1.1946 1.00000 292 -1.1441 1.00000 293 -1.1363 1.00000 294 -1.1328 1.00000 295 -1.1309 1.00000 296 -1.1078 1.00000 297 -1.0767 1.00000 298 -0.9749 1.00000 299 -0.9615 1.00000 300 -0.9389 1.00000 301 -0.9235 1.00000 302 -0.9121 1.00000 303 -0.9053 1.00000 304 -0.8885 1.00000 305 -0.8600 1.00000 306 -0.8416 1.00000 307 -0.8013 1.00000 308 -0.7955 1.00000 309 -0.7756 1.00000 310 -0.7361 1.00000 311 -0.7250 1.00000 312 -0.7223 1.00000 313 -0.7037 1.00000 314 -0.6726 1.00000 315 -0.6547 1.00000 316 -0.6528 1.00000 317 -0.6112 1.00000 318 -0.6046 1.00000 319 -0.5968 1.00000 320 -0.5863 1.00000 321 -0.5442 1.00000 322 -0.5388 1.00000 323 -0.5057 1.00000 324 -0.4963 1.00000 325 -0.4796 1.00000 326 -0.4734 1.00000 327 -0.4690 1.00000 328 -0.4633 1.00001 329 -0.4565 1.00001 330 -0.4266 1.00036 331 -0.4228 1.00053 332 -0.4158 1.00103 333 -0.4127 1.00136 334 -0.3974 1.00463 335 -0.3956 1.00527 336 -0.3476 1.03479 337 -0.3080 0.79090 338 -0.2846 0.41705 339 -0.2768 0.29271 340 -0.2648 0.13360 341 -0.2258 -0.03510 342 -0.2182 -0.03076 343 -0.2133 -0.02662 344 -0.2104 -0.02394 345 -0.2039 -0.01807 346 -0.1982 -0.01349 347 -0.1796 -0.00401 348 -0.1788 -0.00377 349 -0.0550 -0.00000 350 -0.0261 -0.00000 351 -0.0226 -0.00000 352 0.0160 -0.00000 353 0.0247 -0.00000 354 0.0422 -0.00000 355 0.0496 -0.00000 356 0.0526 -0.00000 357 0.2516 -0.00000 358 0.3619 -0.00000 359 0.3817 -0.00000 360 0.3836 -0.00000 361 0.4886 -0.00000 362 0.5322 -0.00000 363 0.5546 -0.00000 364 0.5626 -0.00000 365 0.6540 -0.00000 366 1.1964 0.00000 367 1.3128 0.00000 368 1.3199 0.00000 369 1.3919 0.00000 370 1.4958 0.00000 371 1.5929 0.00000 372 1.6362 0.00000 373 1.6875 0.00000 374 1.6896 0.00000 375 1.7771 0.00000 376 1.8724 0.00000 377 2.0061 0.00000 378 2.0182 0.00000 379 2.0556 0.00000 380 2.1883 0.00000 381 2.2005 0.00000 382 2.6670 0.00000 383 2.6874 0.00000 384 2.7060 0.00000 385 2.7384 0.00000 386 2.8909 0.00000 387 3.0066 0.00000 388 3.2326 0.00000 389 3.2341 0.00000 390 3.2679 0.00000 391 3.2922 0.00000 392 3.6929 0.00000 393 3.7292 0.00000 394 3.8287 0.00000 395 3.8901 0.00000 396 3.9648 0.00000 397 4.0078 0.00000 398 4.0376 0.00000 399 4.1544 0.00000 400 4.1736 0.00000 401 4.7128 0.00000 402 4.9570 0.00000 403 4.9672 0.00000 404 5.0337 0.00000 405 5.1324 0.00000 406 5.1751 0.00000 407 5.2276 0.00000 408 5.3188 0.00000 409 5.3452 0.00000 410 5.3807 0.00000 411 5.3928 0.00000 412 5.4640 0.00000 413 5.6275 0.00000 414 5.6668 0.00000 415 5.7037 0.00000 416 5.7533 0.00000 417 5.8464 0.00000 418 5.8650 0.00000 419 5.8852 0.00000 420 5.9007 0.00000 421 5.9056 0.00000 422 5.9139 0.00000 423 5.9552 0.00000 424 5.9914 0.00000 425 6.0315 0.00000 426 6.1443 0.00000 427 6.2498 0.00000 428 6.2982 0.00000 429 6.4424 0.00000 430 6.4595 0.00000 431 6.5074 0.00000 432 6.5842 0.00000 433 6.6434 0.00000 434 6.6674 0.00000 435 6.6804 0.00000 436 6.7090 0.00000 437 6.7161 0.00000 438 6.7468 0.00000 439 6.8120 0.00000 440 6.8325 0.00000 441 6.8592 0.00000 442 6.8833 0.00000 443 6.9895 0.00000 444 7.0493 0.00000 445 7.1397 0.00000 446 7.2618 0.00000 447 7.3573 0.00000 448 7.6372 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1515 1.00000 2 -22.3698 1.00000 3 -21.5879 1.00000 4 -20.6498 1.00000 5 -10.1636 1.00000 6 -9.9291 1.00000 7 -9.6584 1.00000 8 -9.5604 1.00000 9 -8.9787 1.00000 10 -8.3704 1.00000 11 -8.3664 1.00000 12 -8.3117 1.00000 13 -7.6847 1.00000 14 -7.5365 1.00000 15 -7.4760 1.00000 16 -7.4706 1.00000 17 -7.3490 1.00000 18 -7.1794 1.00000 19 -7.1539 1.00000 20 -7.1471 1.00000 21 -7.1405 1.00000 22 -7.1351 1.00000 23 -6.9649 1.00000 24 -6.9593 1.00000 25 -6.9044 1.00000 26 -6.8074 1.00000 27 -6.7992 1.00000 28 -6.7843 1.00000 29 -6.7457 1.00000 30 -6.7353 1.00000 31 -6.7095 1.00000 32 -6.6393 1.00000 33 -6.6167 1.00000 34 -6.5970 1.00000 35 -6.5200 1.00000 36 -6.5150 1.00000 37 -6.5120 1.00000 38 -6.4131 1.00000 39 -6.4009 1.00000 40 -6.3959 1.00000 41 -6.3761 1.00000 42 -6.3702 1.00000 43 -6.2805 1.00000 44 -6.2688 1.00000 45 -6.2549 1.00000 46 -6.2331 1.00000 47 -6.2157 1.00000 48 -6.1722 1.00000 49 -6.1589 1.00000 50 -6.1533 1.00000 51 -6.0933 1.00000 52 -6.0884 1.00000 53 -6.0682 1.00000 54 -6.0636 1.00000 55 -6.0497 1.00000 56 -6.0484 1.00000 57 -6.0326 1.00000 58 -6.0201 1.00000 59 -5.9983 1.00000 60 -5.9962 1.00000 61 -5.9914 1.00000 62 -5.9892 1.00000 63 -5.9847 1.00000 64 -5.9805 1.00000 65 -5.9190 1.00000 66 -5.9100 1.00000 67 -5.8570 1.00000 68 -5.8291 1.00000 69 -5.8058 1.00000 70 -5.7700 1.00000 71 -5.7337 1.00000 72 -5.7060 1.00000 73 -5.6601 1.00000 74 -5.6507 1.00000 75 -5.6491 1.00000 76 -5.6014 1.00000 77 -5.5721 1.00000 78 -5.5652 1.00000 79 -5.4580 1.00000 80 -5.4549 1.00000 81 -5.3469 1.00000 82 -5.3433 1.00000 83 -5.2824 1.00000 84 -5.2782 1.00000 85 -5.2447 1.00000 86 -5.2329 1.00000 87 -5.2273 1.00000 88 -5.1317 1.00000 89 -5.1266 1.00000 90 -5.1122 1.00000 91 -5.1062 1.00000 92 -5.0619 1.00000 93 -5.0533 1.00000 94 -5.0382 1.00000 95 -5.0356 1.00000 96 -5.0202 1.00000 97 -4.9416 1.00000 98 -4.9368 1.00000 99 -4.8932 1.00000 100 -4.8771 1.00000 101 -4.8603 1.00000 102 -4.8351 1.00000 103 -4.8182 1.00000 104 -4.7925 1.00000 105 -4.7907 1.00000 106 -4.7751 1.00000 107 -4.7626 1.00000 108 -4.7035 1.00000 109 -4.6696 1.00000 110 -4.6647 1.00000 111 -4.6395 1.00000 112 -4.6284 1.00000 113 -4.6115 1.00000 114 -4.5877 1.00000 115 -4.5535 1.00000 116 -4.5419 1.00000 117 -4.5056 1.00000 118 -4.4185 1.00000 119 -4.4118 1.00000 120 -4.3997 1.00000 121 -4.3759 1.00000 122 -4.3609 1.00000 123 -4.3049 1.00000 124 -4.2857 1.00000 125 -4.2572 1.00000 126 -4.2138 1.00000 127 -4.2065 1.00000 128 -4.2018 1.00000 129 -4.1860 1.00000 130 -4.1770 1.00000 131 -4.1639 1.00000 132 -4.1056 1.00000 133 -4.0992 1.00000 134 -4.0981 1.00000 135 -4.0946 1.00000 136 -4.0807 1.00000 137 -4.0466 1.00000 138 -4.0415 1.00000 139 -4.0289 1.00000 140 -4.0108 1.00000 141 -3.9934 1.00000 142 -3.9761 1.00000 143 -3.9660 1.00000 144 -3.9289 1.00000 145 -3.9116 1.00000 146 -3.9070 1.00000 147 -3.8182 1.00000 148 -3.8090 1.00000 149 -3.7987 1.00000 150 -3.7923 1.00000 151 -3.7830 1.00000 152 -3.7804 1.00000 153 -3.7607 1.00000 154 -3.7210 1.00000 155 -3.7099 1.00000 156 -3.6921 1.00000 157 -3.6721 1.00000 158 -3.6685 1.00000 159 -3.6424 1.00000 160 -3.6383 1.00000 161 -3.6055 1.00000 162 -3.5997 1.00000 163 -3.5966 1.00000 164 -3.5824 1.00000 165 -3.5807 1.00000 166 -3.5684 1.00000 167 -3.5495 1.00000 168 -3.5432 1.00000 169 -3.5356 1.00000 170 -3.4863 1.00000 171 -3.4804 1.00000 172 -3.4633 1.00000 173 -3.4506 1.00000 174 -3.4451 1.00000 175 -3.4352 1.00000 176 -3.4170 1.00000 177 -3.4139 1.00000 178 -3.4000 1.00000 179 -3.3935 1.00000 180 -3.3897 1.00000 181 -3.3833 1.00000 182 -3.3331 1.00000 183 -3.3234 1.00000 184 -3.3049 1.00000 185 -3.2879 1.00000 186 -3.2837 1.00000 187 -3.2669 1.00000 188 -3.2553 1.00000 189 -3.2525 1.00000 190 -3.2406 1.00000 191 -3.2329 1.00000 192 -3.2267 1.00000 193 -3.2167 1.00000 194 -3.2042 1.00000 195 -3.2007 1.00000 196 -3.1924 1.00000 197 -3.1819 1.00000 198 -3.1445 1.00000 199 -3.1317 1.00000 200 -3.0439 1.00000 201 -3.0283 1.00000 202 -3.0211 1.00000 203 -2.9556 1.00000 204 -2.9422 1.00000 205 -2.9357 1.00000 206 -2.9247 1.00000 207 -2.9211 1.00000 208 -2.9045 1.00000 209 -2.8898 1.00000 210 -2.8311 1.00000 211 -2.8126 1.00000 212 -2.8067 1.00000 213 -2.8000 1.00000 214 -2.7929 1.00000 215 -2.6600 1.00000 216 -2.6530 1.00000 217 -2.6455 1.00000 218 -2.6402 1.00000 219 -2.6281 1.00000 220 -2.5990 1.00000 221 -2.4882 1.00000 222 -2.4842 1.00000 223 -2.4787 1.00000 224 -2.4730 1.00000 225 -2.4656 1.00000 226 -2.4631 1.00000 227 -2.4559 1.00000 228 -2.4553 1.00000 229 -2.4519 1.00000 230 -2.4476 1.00000 231 -2.4279 1.00000 232 -2.4086 1.00000 233 -2.3845 1.00000 234 -2.3695 1.00000 235 -2.3608 1.00000 236 -2.3526 1.00000 237 -2.2725 1.00000 238 -2.2669 1.00000 239 -2.2624 1.00000 240 -2.2602 1.00000 241 -2.2137 1.00000 242 -2.1956 1.00000 243 -2.1830 1.00000 244 -2.1297 1.00000 245 -2.0865 1.00000 246 -2.0671 1.00000 247 -2.0627 1.00000 248 -2.0168 1.00000 249 -2.0118 1.00000 250 -1.9895 1.00000 251 -1.9856 1.00000 252 -1.9089 1.00000 253 -1.8959 1.00000 254 -1.8894 1.00000 255 -1.8745 1.00000 256 -1.8488 1.00000 257 -1.8041 1.00000 258 -1.8006 1.00000 259 -1.7050 1.00000 260 -1.6966 1.00000 261 -1.6870 1.00000 262 -1.6724 1.00000 263 -1.6611 1.00000 264 -1.6518 1.00000 265 -1.6473 1.00000 266 -1.6114 1.00000 267 -1.6070 1.00000 268 -1.5185 1.00000 269 -1.5044 1.00000 270 -1.4919 1.00000 271 -1.4897 1.00000 272 -1.4795 1.00000 273 -1.4752 1.00000 274 -1.4299 1.00000 275 -1.4247 1.00000 276 -1.4085 1.00000 277 -1.4024 1.00000 278 -1.3946 1.00000 279 -1.3886 1.00000 280 -1.3844 1.00000 281 -1.3646 1.00000 282 -1.3547 1.00000 283 -1.3485 1.00000 284 -1.3231 1.00000 285 -1.3004 1.00000 286 -1.2873 1.00000 287 -1.2734 1.00000 288 -1.2378 1.00000 289 -1.2142 1.00000 290 -1.1998 1.00000 291 -1.1950 1.00000 292 -1.1428 1.00000 293 -1.1364 1.00000 294 -1.1330 1.00000 295 -1.1299 1.00000 296 -1.1083 1.00000 297 -1.0799 1.00000 298 -0.9758 1.00000 299 -0.9618 1.00000 300 -0.9356 1.00000 301 -0.9234 1.00000 302 -0.9100 1.00000 303 -0.9064 1.00000 304 -0.8896 1.00000 305 -0.8618 1.00000 306 -0.8383 1.00000 307 -0.8062 1.00000 308 -0.7972 1.00000 309 -0.7749 1.00000 310 -0.7368 1.00000 311 -0.7237 1.00000 312 -0.7226 1.00000 313 -0.7017 1.00000 314 -0.6735 1.00000 315 -0.6550 1.00000 316 -0.6502 1.00000 317 -0.6099 1.00000 318 -0.6041 1.00000 319 -0.5969 1.00000 320 -0.5890 1.00000 321 -0.5429 1.00000 322 -0.5396 1.00000 323 -0.5046 1.00000 324 -0.5018 1.00000 325 -0.4782 1.00000 326 -0.4743 1.00000 327 -0.4680 1.00000 328 -0.4628 1.00001 329 -0.4573 1.00001 330 -0.4253 1.00042 331 -0.4222 1.00057 332 -0.4165 1.00097 333 -0.4137 1.00124 334 -0.3963 1.00503 335 -0.3913 1.00710 336 -0.3452 1.03331 337 -0.3065 0.76996 338 -0.2821 0.37599 339 -0.2748 0.26283 340 -0.2629 0.11319 341 -0.2245 -0.03467 342 -0.2175 -0.03022 343 -0.2124 -0.02580 344 -0.2095 -0.02307 345 -0.2049 -0.01891 346 -0.2004 -0.01516 347 -0.1806 -0.00433 348 -0.1780 -0.00355 349 -0.0556 -0.00000 350 -0.0262 -0.00000 351 -0.0250 -0.00000 352 0.0141 -0.00000 353 0.0239 -0.00000 354 0.0414 -0.00000 355 0.0493 -0.00000 356 0.0532 -0.00000 357 0.2549 -0.00000 358 0.3623 -0.00000 359 0.3807 -0.00000 360 0.3838 -0.00000 361 0.4867 -0.00000 362 0.5332 -0.00000 363 0.5537 -0.00000 364 0.5655 -0.00000 365 0.6568 -0.00000 366 1.1941 0.00000 367 1.3124 0.00000 368 1.3203 0.00000 369 1.3971 0.00000 370 1.4918 0.00000 371 1.5909 0.00000 372 1.6340 0.00000 373 1.6875 0.00000 374 1.6895 0.00000 375 1.7730 0.00000 376 1.8779 0.00000 377 2.0074 0.00000 378 2.0145 0.00000 379 2.0563 0.00000 380 2.1898 0.00000 381 2.1962 0.00000 382 2.6651 0.00000 383 2.6943 0.00000 384 2.6990 0.00000 385 2.7419 0.00000 386 2.8954 0.00000 387 2.9890 0.00000 388 3.2331 0.00000 389 3.2345 0.00000 390 3.2692 0.00000 391 3.2904 0.00000 392 3.6871 0.00000 393 3.7288 0.00000 394 3.8543 0.00000 395 3.8841 0.00000 396 3.9536 0.00000 397 4.0084 0.00000 398 4.0524 0.00000 399 4.1562 0.00000 400 4.1718 0.00000 401 4.6792 0.00000 402 4.9626 0.00000 403 4.9665 0.00000 404 5.0679 0.00000 405 5.1314 0.00000 406 5.1617 0.00000 407 5.1920 0.00000 408 5.3224 0.00000 409 5.3725 0.00000 410 5.3756 0.00000 411 5.4383 0.00000 412 5.4749 0.00000 413 5.6244 0.00000 414 5.6569 0.00000 415 5.7163 0.00000 416 5.7639 0.00000 417 5.8411 0.00000 418 5.8746 0.00000 419 5.8946 0.00000 420 5.8999 0.00000 421 5.9062 0.00000 422 5.9194 0.00000 423 5.9708 0.00000 424 5.9917 0.00000 425 6.0297 0.00000 426 6.1028 0.00000 427 6.2254 0.00000 428 6.3009 0.00000 429 6.3998 0.00000 430 6.4473 0.00000 431 6.4982 0.00000 432 6.5233 0.00000 433 6.6305 0.00000 434 6.6670 0.00000 435 6.6908 0.00000 436 6.6986 0.00000 437 6.7247 0.00000 438 6.7663 0.00000 439 6.7873 0.00000 440 6.8409 0.00000 441 6.8753 0.00000 442 6.9150 0.00000 443 6.9473 0.00000 444 7.1635 0.00000 445 7.1971 0.00000 446 7.2748 0.00000 447 7.5388 0.00000 448 8.2759 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1515 1.00000 2 -22.3698 1.00000 3 -21.5879 1.00000 4 -20.6498 1.00000 5 -10.1636 1.00000 6 -9.9292 1.00000 7 -9.6586 1.00000 8 -9.5603 1.00000 9 -8.9790 1.00000 10 -8.3686 1.00000 11 -8.3666 1.00000 12 -8.3120 1.00000 13 -7.6886 1.00000 14 -7.5290 1.00000 15 -7.4772 1.00000 16 -7.4699 1.00000 17 -7.3488 1.00000 18 -7.1788 1.00000 19 -7.1570 1.00000 20 -7.1475 1.00000 21 -7.1411 1.00000 22 -7.1371 1.00000 23 -6.9682 1.00000 24 -6.9575 1.00000 25 -6.9047 1.00000 26 -6.8063 1.00000 27 -6.8005 1.00000 28 -6.7853 1.00000 29 -6.7471 1.00000 30 -6.7345 1.00000 31 -6.7068 1.00000 32 -6.6399 1.00000 33 -6.6223 1.00000 34 -6.5925 1.00000 35 -6.5181 1.00000 36 -6.5149 1.00000 37 -6.5073 1.00000 38 -6.4092 1.00000 39 -6.4013 1.00000 40 -6.3982 1.00000 41 -6.3773 1.00000 42 -6.3749 1.00000 43 -6.2775 1.00000 44 -6.2703 1.00000 45 -6.2530 1.00000 46 -6.2337 1.00000 47 -6.2153 1.00000 48 -6.1724 1.00000 49 -6.1588 1.00000 50 -6.1571 1.00000 51 -6.0874 1.00000 52 -6.0832 1.00000 53 -6.0697 1.00000 54 -6.0624 1.00000 55 -6.0496 1.00000 56 -6.0491 1.00000 57 -6.0240 1.00000 58 -6.0205 1.00000 59 -6.0088 1.00000 60 -5.9979 1.00000 61 -5.9949 1.00000 62 -5.9874 1.00000 63 -5.9832 1.00000 64 -5.9805 1.00000 65 -5.9166 1.00000 66 -5.9129 1.00000 67 -5.8536 1.00000 68 -5.8281 1.00000 69 -5.8082 1.00000 70 -5.7729 1.00000 71 -5.7353 1.00000 72 -5.7021 1.00000 73 -5.6585 1.00000 74 -5.6528 1.00000 75 -5.6492 1.00000 76 -5.5985 1.00000 77 -5.5736 1.00000 78 -5.5668 1.00000 79 -5.4551 1.00000 80 -5.4532 1.00000 81 -5.3468 1.00000 82 -5.3413 1.00000 83 -5.2905 1.00000 84 -5.2830 1.00000 85 -5.2480 1.00000 86 -5.2335 1.00000 87 -5.2204 1.00000 88 -5.1357 1.00000 89 -5.1267 1.00000 90 -5.1141 1.00000 91 -5.1089 1.00000 92 -5.0660 1.00000 93 -5.0545 1.00000 94 -5.0433 1.00000 95 -5.0352 1.00000 96 -5.0005 1.00000 97 -4.9562 1.00000 98 -4.9378 1.00000 99 -4.9017 1.00000 100 -4.8770 1.00000 101 -4.8353 1.00000 102 -4.8247 1.00000 103 -4.8179 1.00000 104 -4.7925 1.00000 105 -4.7880 1.00000 106 -4.7692 1.00000 107 -4.7592 1.00000 108 -4.7224 1.00000 109 -4.6727 1.00000 110 -4.6621 1.00000 111 -4.6406 1.00000 112 -4.6371 1.00000 113 -4.6104 1.00000 114 -4.5897 1.00000 115 -4.5537 1.00000 116 -4.5369 1.00000 117 -4.4971 1.00000 118 -4.4225 1.00000 119 -4.4140 1.00000 120 -4.4084 1.00000 121 -4.3743 1.00000 122 -4.3601 1.00000 123 -4.3020 1.00000 124 -4.2847 1.00000 125 -4.2479 1.00000 126 -4.2145 1.00000 127 -4.2038 1.00000 128 -4.2023 1.00000 129 -4.1894 1.00000 130 -4.1777 1.00000 131 -4.1624 1.00000 132 -4.1058 1.00000 133 -4.0996 1.00000 134 -4.0955 1.00000 135 -4.0885 1.00000 136 -4.0810 1.00000 137 -4.0395 1.00000 138 -4.0377 1.00000 139 -4.0334 1.00000 140 -4.0106 1.00000 141 -3.9983 1.00000 142 -3.9786 1.00000 143 -3.9731 1.00000 144 -3.9387 1.00000 145 -3.9244 1.00000 146 -3.9011 1.00000 147 -3.8196 1.00000 148 -3.8054 1.00000 149 -3.8013 1.00000 150 -3.7908 1.00000 151 -3.7810 1.00000 152 -3.7782 1.00000 153 -3.7608 1.00000 154 -3.7140 1.00000 155 -3.7093 1.00000 156 -3.6907 1.00000 157 -3.6752 1.00000 158 -3.6715 1.00000 159 -3.6450 1.00000 160 -3.6345 1.00000 161 -3.6082 1.00000 162 -3.6014 1.00000 163 -3.5971 1.00000 164 -3.5849 1.00000 165 -3.5803 1.00000 166 -3.5722 1.00000 167 -3.5550 1.00000 168 -3.5429 1.00000 169 -3.5350 1.00000 170 -3.4897 1.00000 171 -3.4842 1.00000 172 -3.4684 1.00000 173 -3.4464 1.00000 174 -3.4444 1.00000 175 -3.4355 1.00000 176 -3.4211 1.00000 177 -3.4140 1.00000 178 -3.4010 1.00000 179 -3.3948 1.00000 180 -3.3900 1.00000 181 -3.3806 1.00000 182 -3.3330 1.00000 183 -3.3257 1.00000 184 -3.3054 1.00000 185 -3.2854 1.00000 186 -3.2750 1.00000 187 -3.2664 1.00000 188 -3.2541 1.00000 189 -3.2477 1.00000 190 -3.2413 1.00000 191 -3.2391 1.00000 192 -3.2206 1.00000 193 -3.2121 1.00000 194 -3.2008 1.00000 195 -3.1930 1.00000 196 -3.1915 1.00000 197 -3.1798 1.00000 198 -3.1549 1.00000 199 -3.1320 1.00000 200 -3.0357 1.00000 201 -3.0331 1.00000 202 -3.0156 1.00000 203 -2.9540 1.00000 204 -2.9464 1.00000 205 -2.9357 1.00000 206 -2.9236 1.00000 207 -2.9175 1.00000 208 -2.9076 1.00000 209 -2.8977 1.00000 210 -2.8332 1.00000 211 -2.8134 1.00000 212 -2.8096 1.00000 213 -2.8080 1.00000 214 -2.7909 1.00000 215 -2.6594 1.00000 216 -2.6541 1.00000 217 -2.6462 1.00000 218 -2.6400 1.00000 219 -2.6310 1.00000 220 -2.5883 1.00000 221 -2.4931 1.00000 222 -2.4839 1.00000 223 -2.4745 1.00000 224 -2.4691 1.00000 225 -2.4649 1.00000 226 -2.4614 1.00000 227 -2.4594 1.00000 228 -2.4550 1.00000 229 -2.4507 1.00000 230 -2.4476 1.00000 231 -2.4223 1.00000 232 -2.4083 1.00000 233 -2.3808 1.00000 234 -2.3711 1.00000 235 -2.3594 1.00000 236 -2.3523 1.00000 237 -2.2757 1.00000 238 -2.2703 1.00000 239 -2.2598 1.00000 240 -2.2580 1.00000 241 -2.2151 1.00000 242 -2.1924 1.00000 243 -2.1864 1.00000 244 -2.1311 1.00000 245 -2.0863 1.00000 246 -2.0668 1.00000 247 -2.0581 1.00000 248 -2.0135 1.00000 249 -2.0096 1.00000 250 -1.9936 1.00000 251 -1.9866 1.00000 252 -1.9147 1.00000 253 -1.8954 1.00000 254 -1.8868 1.00000 255 -1.8692 1.00000 256 -1.8541 1.00000 257 -1.8040 1.00000 258 -1.7974 1.00000 259 -1.7107 1.00000 260 -1.6955 1.00000 261 -1.6896 1.00000 262 -1.6695 1.00000 263 -1.6651 1.00000 264 -1.6495 1.00000 265 -1.6466 1.00000 266 -1.6099 1.00000 267 -1.6069 1.00000 268 -1.5141 1.00000 269 -1.5083 1.00000 270 -1.4973 1.00000 271 -1.4883 1.00000 272 -1.4830 1.00000 273 -1.4762 1.00000 274 -1.4275 1.00000 275 -1.4220 1.00000 276 -1.4075 1.00000 277 -1.3963 1.00000 278 -1.3927 1.00000 279 -1.3890 1.00000 280 -1.3838 1.00000 281 -1.3622 1.00000 282 -1.3550 1.00000 283 -1.3500 1.00000 284 -1.3218 1.00000 285 -1.3000 1.00000 286 -1.2868 1.00000 287 -1.2729 1.00000 288 -1.2392 1.00000 289 -1.2239 1.00000 290 -1.1989 1.00000 291 -1.1964 1.00000 292 -1.1421 1.00000 293 -1.1363 1.00000 294 -1.1309 1.00000 295 -1.1287 1.00000 296 -1.1080 1.00000 297 -1.0783 1.00000 298 -0.9743 1.00000 299 -0.9622 1.00000 300 -0.9453 1.00000 301 -0.9214 1.00000 302 -0.9107 1.00000 303 -0.9068 1.00000 304 -0.8769 1.00000 305 -0.8607 1.00000 306 -0.8435 1.00000 307 -0.8042 1.00000 308 -0.7954 1.00000 309 -0.7747 1.00000 310 -0.7353 1.00000 311 -0.7232 1.00000 312 -0.7221 1.00000 313 -0.7049 1.00000 314 -0.6738 1.00000 315 -0.6559 1.00000 316 -0.6544 1.00000 317 -0.6072 1.00000 318 -0.6038 1.00000 319 -0.5996 1.00000 320 -0.5899 1.00000 321 -0.5434 1.00000 322 -0.5400 1.00000 323 -0.5068 1.00000 324 -0.4976 1.00000 325 -0.4833 1.00000 326 -0.4758 1.00000 327 -0.4700 1.00000 328 -0.4613 1.00001 329 -0.4544 1.00002 330 -0.4237 1.00049 331 -0.4224 1.00055 332 -0.4148 1.00112 333 -0.4134 1.00127 334 -0.3977 1.00454 335 -0.3914 1.00703 336 -0.3508 1.03546 337 -0.3044 0.74011 338 -0.2817 0.36971 339 -0.2725 0.22956 340 -0.2646 0.13159 341 -0.2233 -0.03414 342 -0.2157 -0.02873 343 -0.2099 -0.02343 344 -0.2082 -0.02192 345 -0.2021 -0.01654 346 -0.1962 -0.01207 347 -0.1807 -0.00436 348 -0.1772 -0.00334 349 -0.0476 -0.00000 350 -0.0259 -0.00000 351 -0.0176 -0.00000 352 0.0086 -0.00000 353 0.0207 -0.00000 354 0.0368 -0.00000 355 0.0492 -0.00000 356 0.0502 -0.00000 357 0.2500 -0.00000 358 0.3672 -0.00000 359 0.3819 -0.00000 360 0.3835 -0.00000 361 0.4877 -0.00000 362 0.5255 -0.00000 363 0.5551 -0.00000 364 0.5632 -0.00000 365 0.6507 -0.00000 366 1.1970 0.00000 367 1.3169 0.00000 368 1.3194 0.00000 369 1.3841 0.00000 370 1.4930 0.00000 371 1.5906 0.00000 372 1.6419 0.00000 373 1.6860 0.00000 374 1.6897 0.00000 375 1.7728 0.00000 376 1.8862 0.00000 377 2.0060 0.00000 378 2.0130 0.00000 379 2.0505 0.00000 380 2.1898 0.00000 381 2.1941 0.00000 382 2.6703 0.00000 383 2.6875 0.00000 384 2.7053 0.00000 385 2.7335 0.00000 386 2.8776 0.00000 387 3.0177 0.00000 388 3.2331 0.00000 389 3.2362 0.00000 390 3.2605 0.00000 391 3.2925 0.00000 392 3.6945 0.00000 393 3.7418 0.00000 394 3.8289 0.00000 395 3.8708 0.00000 396 3.9741 0.00000 397 4.0054 0.00000 398 4.0314 0.00000 399 4.1548 0.00000 400 4.1822 0.00000 401 4.6946 0.00000 402 4.9550 0.00000 403 4.9679 0.00000 404 5.0437 0.00000 405 5.1261 0.00000 406 5.1795 0.00000 407 5.2225 0.00000 408 5.3322 0.00000 409 5.3614 0.00000 410 5.3868 0.00000 411 5.4104 0.00000 412 5.4902 0.00000 413 5.6296 0.00000 414 5.6650 0.00000 415 5.7012 0.00000 416 5.7503 0.00000 417 5.8387 0.00000 418 5.8691 0.00000 419 5.8897 0.00000 420 5.8994 0.00000 421 5.9095 0.00000 422 5.9200 0.00000 423 5.9407 0.00000 424 5.9719 0.00000 425 6.0315 0.00000 426 6.1009 0.00000 427 6.2216 0.00000 428 6.3213 0.00000 429 6.3756 0.00000 430 6.4561 0.00000 431 6.4870 0.00000 432 6.5903 0.00000 433 6.6220 0.00000 434 6.6500 0.00000 435 6.6793 0.00000 436 6.7027 0.00000 437 6.7141 0.00000 438 6.7660 0.00000 439 6.8134 0.00000 440 6.8325 0.00000 441 6.8429 0.00000 442 6.8995 0.00000 443 6.9821 0.00000 444 7.1035 0.00000 445 7.1561 0.00000 446 7.2269 0.00000 447 7.3642 0.00000 448 7.4028 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1516 1.00000 2 -22.3699 1.00000 3 -21.5879 1.00000 4 -20.6498 1.00000 5 -10.1636 1.00000 6 -9.9292 1.00000 7 -9.5613 1.00000 8 -9.1991 1.00000 9 -9.1939 1.00000 10 -9.1872 1.00000 11 -7.8899 1.00000 12 -7.8633 1.00000 13 -7.8580 1.00000 14 -7.5321 1.00000 15 -7.4994 1.00000 16 -7.4893 1.00000 17 -7.4765 1.00000 18 -7.0395 1.00000 19 -7.0250 1.00000 20 -7.0213 1.00000 21 -7.0179 1.00000 22 -7.0145 1.00000 23 -7.0053 1.00000 24 -6.7758 1.00000 25 -6.7380 1.00000 26 -6.7350 1.00000 27 -6.7325 1.00000 28 -6.7297 1.00000 29 -6.7244 1.00000 30 -6.7054 1.00000 31 -6.6625 1.00000 32 -6.6572 1.00000 33 -6.6551 1.00000 34 -6.6533 1.00000 35 -6.6451 1.00000 36 -6.6411 1.00000 37 -6.5235 1.00000 38 -6.5198 1.00000 39 -6.5135 1.00000 40 -6.5082 1.00000 41 -6.5019 1.00000 42 -6.4904 1.00000 43 -6.4592 1.00000 44 -6.4552 1.00000 45 -6.4471 1.00000 46 -6.2482 1.00000 47 -6.2158 1.00000 48 -6.2119 1.00000 49 -6.2091 1.00000 50 -6.2072 1.00000 51 -6.2042 1.00000 52 -6.1976 1.00000 53 -6.1705 1.00000 54 -6.0901 1.00000 55 -6.0835 1.00000 56 -6.0772 1.00000 57 -6.0508 1.00000 58 -6.0258 1.00000 59 -6.0234 1.00000 60 -6.0205 1.00000 61 -6.0200 1.00000 62 -6.0181 1.00000 63 -5.8189 1.00000 64 -5.7376 1.00000 65 -5.7286 1.00000 66 -5.7227 1.00000 67 -5.7185 1.00000 68 -5.7165 1.00000 69 -5.7137 1.00000 70 -5.7114 1.00000 71 -5.7074 1.00000 72 -5.6831 1.00000 73 -5.6702 1.00000 74 -5.6660 1.00000 75 -5.6266 1.00000 76 -5.5883 1.00000 77 -5.5864 1.00000 78 -5.5800 1.00000 79 -5.5601 1.00000 80 -5.5563 1.00000 81 -5.5504 1.00000 82 -5.4590 1.00000 83 -5.4538 1.00000 84 -5.4351 1.00000 85 -5.2427 1.00000 86 -5.2295 1.00000 87 -5.2222 1.00000 88 -5.1429 1.00000 89 -5.1081 1.00000 90 -5.1050 1.00000 91 -5.1025 1.00000 92 -5.1000 1.00000 93 -5.0965 1.00000 94 -5.0916 1.00000 95 -5.0871 1.00000 96 -5.0786 1.00000 97 -5.0734 1.00000 98 -5.0488 1.00000 99 -4.9553 1.00000 100 -4.9477 1.00000 101 -4.9463 1.00000 102 -4.8543 1.00000 103 -4.8298 1.00000 104 -4.7633 1.00000 105 -4.7579 1.00000 106 -4.7525 1.00000 107 -4.7385 1.00000 108 -4.7324 1.00000 109 -4.7275 1.00000 110 -4.6838 1.00000 111 -4.5926 1.00000 112 -4.5902 1.00000 113 -4.5726 1.00000 114 -4.4782 1.00000 115 -4.4742 1.00000 116 -4.4486 1.00000 117 -4.3772 1.00000 118 -4.3742 1.00000 119 -4.3710 1.00000 120 -4.3670 1.00000 121 -4.3652 1.00000 122 -4.3623 1.00000 123 -4.3606 1.00000 124 -4.3569 1.00000 125 -4.3518 1.00000 126 -4.3501 1.00000 127 -4.3481 1.00000 128 -4.3243 1.00000 129 -4.2424 1.00000 130 -4.0932 1.00000 131 -4.0698 1.00000 132 -4.0647 1.00000 133 -4.0466 1.00000 134 -4.0442 1.00000 135 -4.0365 1.00000 136 -4.0324 1.00000 137 -4.0231 1.00000 138 -4.0058 1.00000 139 -3.9895 1.00000 140 -3.9729 1.00000 141 -3.8975 1.00000 142 -3.8932 1.00000 143 -3.8875 1.00000 144 -3.8854 1.00000 145 -3.8778 1.00000 146 -3.8760 1.00000 147 -3.8019 1.00000 148 -3.7987 1.00000 149 -3.7952 1.00000 150 -3.7913 1.00000 151 -3.7897 1.00000 152 -3.7882 1.00000 153 -3.7815 1.00000 154 -3.7633 1.00000 155 -3.7605 1.00000 156 -3.7284 1.00000 157 -3.7216 1.00000 158 -3.7141 1.00000 159 -3.7112 1.00000 160 -3.6954 1.00000 161 -3.6900 1.00000 162 -3.6514 1.00000 163 -3.6412 1.00000 164 -3.6277 1.00000 165 -3.5772 1.00000 166 -3.5735 1.00000 167 -3.5350 1.00000 168 -3.5103 1.00000 169 -3.5046 1.00000 170 -3.4998 1.00000 171 -3.4985 1.00000 172 -3.4936 1.00000 173 -3.4904 1.00000 174 -3.4856 1.00000 175 -3.4844 1.00000 176 -3.4736 1.00000 177 -3.4622 1.00000 178 -3.4607 1.00000 179 -3.4473 1.00000 180 -3.4080 1.00000 181 -3.4059 1.00000 182 -3.4016 1.00000 183 -3.3876 1.00000 184 -3.3592 1.00000 185 -3.3529 1.00000 186 -3.3419 1.00000 187 -3.3274 1.00000 188 -3.3242 1.00000 189 -3.3101 1.00000 190 -3.2695 1.00000 191 -3.2639 1.00000 192 -3.1957 1.00000 193 -3.1916 1.00000 194 -3.1734 1.00000 195 -3.1678 1.00000 196 -3.1579 1.00000 197 -3.0687 1.00000 198 -3.0656 1.00000 199 -3.0617 1.00000 200 -3.0590 1.00000 201 -3.0518 1.00000 202 -3.0312 1.00000 203 -2.9957 1.00000 204 -2.9888 1.00000 205 -2.9588 1.00000 206 -2.9127 1.00000 207 -2.9049 1.00000 208 -2.8909 1.00000 209 -2.8854 1.00000 210 -2.7951 1.00000 211 -2.7692 1.00000 212 -2.7643 1.00000 213 -2.5160 1.00000 214 -2.5054 1.00000 215 -2.4973 1.00000 216 -2.4467 1.00000 217 -2.4403 1.00000 218 -2.4352 1.00000 219 -2.4302 1.00000 220 -2.4261 1.00000 221 -2.4208 1.00000 222 -2.3966 1.00000 223 -2.3872 1.00000 224 -2.3803 1.00000 225 -2.3388 1.00000 226 -2.3340 1.00000 227 -2.3244 1.00000 228 -2.3053 1.00000 229 -2.2968 1.00000 230 -2.2855 1.00000 231 -2.2765 1.00000 232 -2.2722 1.00000 233 -2.2659 1.00000 234 -2.2541 1.00000 235 -2.2476 1.00000 236 -2.2330 1.00000 237 -2.2290 1.00000 238 -2.1649 1.00000 239 -2.1554 1.00000 240 -2.1465 1.00000 241 -2.1392 1.00000 242 -2.1362 1.00000 243 -2.1337 1.00000 244 -2.1219 1.00000 245 -2.1107 1.00000 246 -2.0693 1.00000 247 -2.0139 1.00000 248 -2.0096 1.00000 249 -2.0008 1.00000 250 -1.9988 1.00000 251 -1.9936 1.00000 252 -1.9799 1.00000 253 -1.9718 1.00000 254 -1.9491 1.00000 255 -1.9433 1.00000 256 -1.9380 1.00000 257 -1.9214 1.00000 258 -1.8997 1.00000 259 -1.8944 1.00000 260 -1.8903 1.00000 261 -1.8554 1.00000 262 -1.6714 1.00000 263 -1.6521 1.00000 264 -1.6260 1.00000 265 -1.5544 1.00000 266 -1.5481 1.00000 267 -1.5443 1.00000 268 -1.5026 1.00000 269 -1.4941 1.00000 270 -1.4901 1.00000 271 -1.4870 1.00000 272 -1.4831 1.00000 273 -1.4604 1.00000 274 -1.3953 1.00000 275 -1.3904 1.00000 276 -1.3724 1.00000 277 -1.2899 1.00000 278 -1.2807 1.00000 279 -1.2753 1.00000 280 -1.2699 1.00000 281 -1.2664 1.00000 282 -1.2614 1.00000 283 -1.2560 1.00000 284 -1.2490 1.00000 285 -1.2247 1.00000 286 -1.1698 1.00000 287 -1.1489 1.00000 288 -1.1365 1.00000 289 -1.1249 1.00000 290 -1.1212 1.00000 291 -1.1148 1.00000 292 -1.1071 1.00000 293 -1.1008 1.00000 294 -1.0976 1.00000 295 -1.0949 1.00000 296 -1.0905 1.00000 297 -1.0732 1.00000 298 -1.0650 1.00000 299 -1.0630 1.00000 300 -1.0551 1.00000 301 -1.0152 1.00000 302 -1.0009 1.00000 303 -0.9705 1.00000 304 -0.8984 1.00000 305 -0.8297 1.00000 306 -0.8213 1.00000 307 -0.8121 1.00000 308 -0.8019 1.00000 309 -0.7974 1.00000 310 -0.7547 1.00000 311 -0.7101 1.00000 312 -0.7036 1.00000 313 -0.6945 1.00000 314 -0.6350 1.00000 315 -0.6248 1.00000 316 -0.6214 1.00000 317 -0.6184 1.00000 318 -0.6118 1.00000 319 -0.5970 1.00000 320 -0.5918 1.00000 321 -0.5859 1.00000 322 -0.5670 1.00000 323 -0.5322 1.00000 324 -0.5243 1.00000 325 -0.5212 1.00000 326 -0.5168 1.00000 327 -0.5104 1.00000 328 -0.4991 1.00000 329 -0.4888 1.00000 330 -0.4831 1.00000 331 -0.4738 1.00000 332 -0.4687 1.00000 333 -0.4660 1.00000 334 -0.4622 1.00001 335 -0.4600 1.00001 336 -0.4534 1.00002 337 -0.4490 1.00003 338 -0.4461 1.00004 339 -0.4430 1.00006 340 -0.4214 1.00061 341 -0.4170 1.00092 342 -0.4074 1.00213 343 -0.3042 0.73825 344 -0.1835 -0.00533 345 -0.1785 -0.00369 346 -0.1736 -0.00252 347 -0.1688 -0.00168 348 -0.1658 -0.00131 349 -0.1475 -0.00022 350 -0.1234 -0.00001 351 -0.1204 -0.00001 352 -0.0926 -0.00000 353 0.1489 -0.00000 354 0.1524 -0.00000 355 0.1655 -0.00000 356 0.1698 -0.00000 357 0.1706 -0.00000 358 0.1771 -0.00000 359 0.3736 -0.00000 360 0.3837 -0.00000 361 0.3905 -0.00000 362 0.3956 -0.00000 363 0.3997 -0.00000 364 0.4007 -0.00000 365 0.5040 -0.00000 366 0.5261 -0.00000 367 0.5836 -0.00000 368 0.9143 -0.00000 369 0.9275 -0.00000 370 1.0392 -0.00000 371 1.4193 0.00000 372 1.4353 0.00000 373 1.4391 0.00000 374 1.4498 0.00000 375 1.4523 0.00000 376 1.5891 0.00000 377 2.0185 0.00000 378 2.4445 0.00000 379 2.4755 0.00000 380 2.5220 0.00000 381 2.5985 0.00000 382 2.6316 0.00000 383 2.7576 0.00000 384 3.0035 0.00000 385 3.0077 0.00000 386 3.0095 0.00000 387 3.4727 0.00000 388 3.4789 0.00000 389 3.4859 0.00000 390 3.6861 0.00000 391 3.7014 0.00000 392 3.7183 0.00000 393 3.7394 0.00000 394 3.7463 0.00000 395 3.8718 0.00000 396 3.9381 0.00000 397 3.9477 0.00000 398 3.9584 0.00000 399 4.3490 0.00000 400 4.3558 0.00000 401 4.3636 0.00000 402 4.6065 0.00000 403 4.6529 0.00000 404 4.6582 0.00000 405 4.7523 0.00000 406 4.9187 0.00000 407 5.0741 0.00000 408 5.2236 0.00000 409 5.3051 0.00000 410 5.3430 0.00000 411 5.4353 0.00000 412 5.5902 0.00000 413 5.7074 0.00000 414 5.7246 0.00000 415 5.7355 0.00000 416 5.7690 0.00000 417 5.8170 0.00000 418 5.8462 0.00000 419 5.9057 0.00000 420 5.9416 0.00000 421 5.9938 0.00000 422 6.0963 0.00000 423 6.1682 0.00000 424 6.2032 0.00000 425 6.3249 0.00000 426 6.3588 0.00000 427 6.3824 0.00000 428 6.3952 0.00000 429 6.4151 0.00000 430 6.4258 0.00000 431 6.4731 0.00000 432 6.5359 0.00000 433 6.5426 0.00000 434 6.5484 0.00000 435 6.5855 0.00000 436 6.6279 0.00000 437 6.7043 0.00000 438 6.7547 0.00000 439 6.8663 0.00000 440 6.9027 0.00000 441 6.9327 0.00000 442 7.0135 0.00000 443 7.4419 0.00000 444 7.5679 0.00000 445 7.6799 0.00000 446 7.7849 0.00000 447 8.0744 0.00000 448 8.1175 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 -6.728 0.000 -0.001 -0.012 0.000 -6.824 0.000 -0.001 0.000 -6.613 -0.000 0.001 -0.012 0.000 -6.712 -0.000 -0.001 -0.000 -6.604 -0.000 0.001 -0.001 -0.000 -6.704 -0.012 0.001 -0.000 -6.615 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.728 0.000 -0.012 0.001 -6.824 0.000 -0.001 -0.012 0.000 -6.904 0.000 -0.001 0.000 -6.712 -0.000 0.001 -0.012 0.000 -6.795 -0.000 -0.001 -0.000 -6.704 -0.000 0.001 -0.001 -0.000 -6.787 -0.012 0.001 -0.000 -6.714 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.824 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 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 0.000 0.000 0.000 -0.004 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.728 0.000 -0.001 -0.012 0.000 -6.824 0.000 -0.001 0.000 -6.613 -0.000 0.001 -0.012 0.000 -6.712 -0.000 -0.001 -0.000 -6.604 -0.000 0.001 -0.001 -0.000 -6.704 -0.012 0.001 -0.000 -6.615 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.728 0.000 -0.012 0.001 -6.824 0.000 -0.001 -0.012 0.000 -6.904 0.000 -0.001 0.000 -6.712 -0.000 0.001 -0.012 0.000 -6.795 -0.000 -0.001 -0.000 -6.704 -0.000 0.001 -0.001 -0.000 -6.787 -0.012 0.001 -0.000 -6.713 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.824 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 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.005 -0.000 0.000 0.000 0.000 -0.004 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.195 0.004 -0.005 -0.243 0.003 -2.156 -0.003 0.003 0.055 -0.002 0.002 -0.001 0.000 0.000 -0.052 -0.000 0.004 4.048 -0.006 0.010 -0.241 -0.003 -2.259 0.003 -0.006 0.061 -0.001 0.000 -0.276 0.001 0.000 0.017 -0.005 -0.006 4.413 -0.003 0.002 0.003 0.003 -2.829 0.002 -0.001 0.839 -0.136 -0.000 -0.341 0.000 -0.000 -0.243 0.010 -0.003 4.027 0.008 0.063 -0.006 0.002 -2.246 -0.006 -0.002 -0.000 0.000 0.000 -0.276 -0.000 0.003 -0.241 0.002 0.008 3.196 -0.002 0.053 -0.001 -0.006 -2.158 -0.003 0.001 -0.051 -0.001 0.001 0.003 -2.156 -0.003 0.003 0.063 -0.002 2.751 0.003 -0.002 0.072 0.002 -0.001 -0.000 -0.000 -0.000 0.052 0.000 -0.003 -2.259 0.003 -0.006 0.053 0.003 2.297 -0.001 0.004 0.074 0.000 0.000 0.262 -0.000 -0.000 -0.018 0.003 0.003 -2.829 0.002 -0.001 -0.002 -0.001 3.024 -0.001 0.000 -0.726 0.094 -0.000 0.394 -0.000 0.000 0.055 -0.006 0.002 -2.246 -0.006 0.072 0.004 -0.001 2.290 0.004 0.002 -0.000 -0.000 -0.000 0.262 0.000 -0.002 0.061 -0.001 -0.006 -2.158 0.002 0.074 0.000 0.004 2.753 0.002 -0.000 0.050 0.000 -0.000 -0.003 0.002 -0.001 0.839 -0.002 -0.003 -0.001 0.000 -0.726 0.002 0.002 2.334 -0.476 0.000 0.195 -0.000 -0.000 -0.001 0.000 -0.136 -0.000 0.001 -0.000 0.000 0.094 -0.000 -0.000 -0.476 0.120 -0.000 -0.070 0.000 0.000 0.000 -0.276 -0.000 0.000 -0.051 -0.000 0.262 -0.000 -0.000 0.050 0.000 -0.000 0.281 0.000 -0.000 -0.015 0.000 0.001 -0.341 0.000 -0.001 -0.000 -0.000 0.394 -0.000 0.000 0.195 -0.070 0.000 0.157 0.000 0.000 -0.052 0.000 0.000 -0.276 0.001 0.052 -0.000 -0.000 0.262 -0.000 -0.000 0.000 -0.000 0.000 0.282 0.000 -0.000 0.017 -0.000 -0.000 0.003 0.000 -0.018 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 0.000 0.001 -0.000 -0.000 0.009 -0.000 0.000 0.000 -0.000 -0.021 0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 -0.000 0.000 0.017 -0.000 -0.003 0.000 -0.000 -0.018 0.000 -0.000 -0.000 0.000 -0.000 -0.015 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65825 E6 (eV) : -19.8999 E8 (eV) : -17.7583 % 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 385714.21328384932.81674************ -246.97373 271.99947 157.13249 Hartree395855.82851395242.36373************ -109.57818 186.89621 182.68384 E(xc) -2991.23193 -2991.88612 -3010.86827 -0.54384 0.31164 -0.18239 Local ************************799565.47950 328.85627 -452.90388 -348.52141 n-local 309.66298 308.89982 245.60255 -0.58507 0.35098 -0.76858 augment 3336.26566 3336.94333 3450.37446 1.23330 -0.72502 0.42851 Kinetic 9854.15546 9860.16970 10176.19249 27.49986 -6.20202 9.63075 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.63184 -39.56608 -26.57336 0.00279 -0.01744 -0.03528 ------------------------------------------------------------------------------------- Total -63.59280 -63.94510 4.20807 -0.08860 -0.29007 0.36794 in kB -32.94470 -33.12720 2.18002 -0.04590 -0.15027 0.19061 external pressure = -21.30 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.733E+00 0.246E+00 0.287E+04 0.736E+00 -.235E+00 -.287E+04 -.652E-02 -.929E-02 -.110E+01 -.126E-03 0.111E-02 0.448E-01 -.127E+00 -.741E+00 0.287E+04 0.127E+00 0.746E+00 -.287E+04 -.422E-03 -.767E-02 -.110E+01 0.424E-03 -.110E-02 0.447E-01 -.465E+00 -.353E+00 0.287E+04 0.458E+00 0.358E+00 -.287E+04 0.751E-02 -.289E-02 -.112E+01 0.208E-02 0.160E-02 0.438E-01 -.378E+00 -.105E+01 0.287E+04 0.369E+00 0.105E+01 -.287E+04 0.694E-02 -.212E-02 -.117E+01 0.161E-02 0.213E-03 0.437E-01 -.659E+00 0.245E+00 0.286E+04 0.654E+00 -.266E+00 -.286E+04 -.182E-02 0.172E-01 -.112E+01 -.603E-03 0.100E-02 0.444E-01 -.149E+01 -.637E+00 0.287E+04 0.142E+01 0.604E+00 -.287E+04 0.567E-01 0.280E-01 -.116E+01 0.652E-03 0.115E-03 0.434E-01 -.112E+01 0.985E-01 0.287E+04 0.112E+01 -.109E+00 -.287E+04 0.248E-02 0.704E-02 -.116E+01 0.133E-02 0.134E-02 0.436E-01 -.543E-03 -.535E+00 0.286E+04 -.161E-01 0.551E+00 -.286E+04 0.100E-01 -.155E-01 -.113E+01 0.231E-04 -.118E-02 0.446E-01 0.429E-01 0.184E+00 0.287E+04 -.514E-01 -.141E+00 -.287E+04 0.783E-02 -.260E-01 -.116E+01 -.692E-03 -.793E-04 0.436E-01 0.526E+00 0.100E+01 0.287E+04 -.515E+00 -.962E+00 -.287E+04 -.121E-01 -.312E-01 -.114E+01 -.207E-02 0.534E-03 0.446E-01 0.348E+00 0.203E+00 0.287E+04 -.343E+00 -.195E+00 -.287E+04 -.412E-02 -.357E-02 -.117E+01 -.134E-02 -.146E-02 0.448E-01 0.619E+00 0.266E+00 0.287E+04 -.641E+00 -.243E+00 -.287E+04 0.248E-01 -.159E-01 -.115E+01 0.106E-03 0.877E-03 0.438E-01 0.252E+00 0.117E+00 0.287E+04 -.213E+00 -.147E+00 -.287E+04 -.261E-01 0.264E-01 -.115E+01 0.237E-03 -.106E-02 0.435E-01 0.609E+00 0.335E+00 0.287E+04 -.607E+00 -.356E+00 -.287E+04 0.566E-02 0.192E-01 -.113E+01 0.667E-03 0.443E-03 0.436E-01 0.116E+01 0.120E+00 0.287E+04 -.113E+01 -.126E+00 -.286E+04 -.283E-01 0.332E-02 -.113E+01 -.906E-03 -.227E-02 0.447E-01 0.113E+01 0.594E+00 0.287E+04 -.113E+01 -.590E+00 -.286E+04 0.224E-02 -.369E-02 -.106E+01 -.140E-02 -.111E-03 0.448E-01 0.608E+00 -.409E+00 0.105E+04 -.610E+00 0.392E+00 -.105E+04 -.196E-02 0.129E-03 -.268E+00 -.126E-02 0.180E-03 0.150E+00 -.191E+01 -.424E+00 0.105E+04 0.193E+01 0.428E+00 -.105E+04 -.148E-01 0.237E-02 -.262E+00 0.113E-02 0.185E-02 0.150E+00 -.203E+01 -.172E+01 0.105E+04 0.203E+01 0.173E+01 -.105E+04 0.776E-04 -.115E-01 -.241E+00 0.180E-02 0.129E-02 0.149E+00 0.280E+01 0.554E+00 0.105E+04 -.280E+01 -.567E+00 -.105E+04 0.306E-01 -.188E-01 -.175E+00 -.112E-02 0.536E-03 0.151E+00 0.364E+00 0.189E+01 0.105E+04 -.387E+00 -.188E+01 -.105E+04 0.913E-02 -.182E-01 -.261E+00 -.697E-03 -.180E-02 0.151E+00 0.358E+01 0.248E+01 0.105E+04 -.356E+01 -.245E+01 -.105E+04 -.289E-01 0.892E-02 -.216E+00 -.725E-03 -.110E-02 0.151E+00 0.348E-01 -.652E+00 0.105E+04 -.158E-01 0.689E+00 -.105E+04 -.579E-02 -.358E-01 -.257E+00 0.175E-02 -.251E-03 0.150E+00 -.991E+00 0.164E+00 0.105E+04 0.108E+01 -.112E+00 -.105E+04 -.335E-01 -.233E-01 -.295E+00 0.944E-03 0.367E-03 0.151E+00 -.315E+01 -.915E+00 0.106E+04 0.314E+01 0.933E+00 -.106E+04 0.166E-01 -.426E-02 -.264E+00 0.130E-02 0.125E-02 0.150E+00 -.836E+00 -.381E+01 0.106E+04 0.839E+00 0.378E+01 -.106E+04 0.828E-02 0.267E-01 -.292E+00 0.132E-02 0.900E-03 0.150E+00 0.230E+01 -.414E+00 0.106E+04 -.233E+01 0.400E+00 -.106E+04 -.193E-01 -.753E-02 -.169E+00 -.131E-02 -.142E-03 0.151E+00 0.209E+01 -.111E+01 0.106E+04 -.211E+01 0.106E+01 -.106E+04 0.149E-01 -.303E-02 -.251E+00 -.185E-02 -.889E-04 0.151E+00 -.313E+01 0.233E+01 0.106E+04 0.311E+01 -.232E+01 -.106E+04 0.299E-01 -.335E-01 -.313E+00 0.722E-03 0.199E-03 0.150E+00 -.345E+00 0.125E+01 0.105E+04 0.335E+00 -.124E+01 -.105E+04 0.254E-01 -.596E-02 -.274E+00 -.172E-02 -.157E-02 0.151E+00 0.570E+00 0.320E+01 0.106E+04 -.634E+00 -.318E+01 -.106E+04 0.215E-01 -.383E-02 -.260E+00 -.946E-03 -.155E-02 0.151E+00 -.166E+00 -.160E+01 0.106E+04 0.177E+00 0.162E+01 -.106E+04 -.133E-01 -.715E-02 -.263E+00 0.669E-03 -.287E-04 0.150E+00 0.382E+01 0.131E+02 -.759E+03 -.402E+01 -.130E+02 0.758E+03 0.187E+00 -.100E+00 0.958E-01 -.201E-02 -.792E-03 0.152E+00 0.116E+02 -.108E+02 -.768E+03 -.116E+02 0.107E+02 0.767E+03 0.605E-02 0.136E+00 0.198E+00 -.193E-02 -.672E-03 0.152E+00 0.151E+02 0.852E+01 -.793E+03 -.148E+02 -.835E+01 0.793E+03 -.282E+00 -.161E+00 -.104E-01 -.188E-04 0.114E-03 0.151E+00 0.556E+01 -.480E+01 -.779E+03 -.554E+01 0.480E+01 0.778E+03 -.152E-01 0.464E-02 0.410E+00 0.358E-04 0.524E-03 0.151E+00 -.162E+01 0.140E+02 -.775E+03 0.166E+01 -.140E+02 0.775E+03 -.399E-01 -.201E-01 0.477E+00 -.106E-02 -.179E-02 0.151E+00 -.891E+00 -.795E+00 -.787E+03 0.911E+00 0.798E+00 0.786E+03 -.145E-01 0.433E-02 0.440E+00 0.500E-03 0.104E-03 0.150E+00 0.401E+01 0.105E+02 -.780E+03 -.401E+01 -.105E+02 0.779E+03 0.473E-02 0.124E-01 0.407E+00 -.183E-03 -.536E-03 0.151E+00 0.516E+01 -.510E+01 -.778E+03 -.511E+01 0.511E+01 0.777E+03 -.423E-01 0.776E-03 0.505E+00 -.171E-02 -.590E-03 0.151E+00 -.112E+02 -.747E+01 -.774E+03 0.112E+02 0.746E+01 0.774E+03 0.542E-02 0.104E-01 0.412E+00 0.205E-02 0.110E-02 0.151E+00 -.131E+02 0.935E+01 -.751E+03 0.131E+02 -.942E+01 0.751E+03 -.184E-02 0.814E-01 0.498E+00 0.543E-03 -.583E-03 0.152E+00 -.601E+01 -.123E+02 -.742E+03 0.600E+01 0.124E+02 0.742E+03 0.744E-02 -.223E-01 0.377E+00 -.162E-03 0.453E-03 0.152E+00 -.413E+01 0.395E+01 -.777E+03 0.417E+01 -.400E+01 0.776E+03 -.419E-01 0.493E-01 0.501E+00 0.150E-02 0.363E-03 0.152E+00 -.557E+01 -.900E+01 -.779E+03 0.557E+01 0.899E+01 0.779E+03 0.458E-03 0.609E-02 0.441E+00 0.147E-02 0.141E-02 0.151E+00 0.141E+01 0.110E+01 -.784E+03 -.144E+01 -.106E+01 0.783E+03 0.261E-01 -.374E-01 0.474E+00 0.107E-02 0.659E-03 0.152E+00 0.124E+01 -.136E+02 -.767E+03 -.130E+01 0.137E+02 0.766E+03 0.608E-01 -.333E-01 0.539E+00 -.268E-03 0.598E-03 0.152E+00 -.378E+01 0.436E+01 -.788E+03 0.377E+01 -.436E+01 0.787E+03 0.344E-02 0.830E-02 0.364E+00 0.176E-03 -.288E-03 0.152E+00 -.332E+02 0.234E+02 -.241E+04 0.336E+02 -.235E+02 0.241E+04 -.397E+00 0.136E+00 0.128E+01 -.883E-03 -.144E-03 0.509E-01 0.806E+01 0.763E+02 -.257E+04 -.791E+01 -.767E+02 0.257E+04 -.147E+00 0.359E+00 0.990E+00 -.147E-02 -.598E-03 0.480E-01 0.612E+02 0.291E+02 -.245E+04 -.615E+02 -.293E+02 0.245E+04 0.280E+00 0.222E+00 0.214E+01 -.169E-02 -.370E-03 0.438E-01 -.302E+02 0.550E+02 -.259E+04 0.302E+02 -.551E+02 0.259E+04 -.833E-02 0.558E-01 0.661E+00 0.308E-03 -.692E-03 0.476E-01 0.107E+02 -.829E+02 -.252E+04 -.106E+02 0.834E+02 0.252E+04 -.160E+00 -.454E+00 0.838E+00 -.985E-03 0.484E-04 0.498E-01 0.492E+01 -.213E+02 -.263E+04 -.494E+01 0.213E+02 0.263E+04 0.187E-01 -.282E-03 0.912E+00 -.410E-04 -.174E-03 0.480E-01 0.434E+02 -.473E+02 -.258E+04 -.435E+02 0.476E+02 0.258E+04 0.146E+00 -.254E+00 0.720E+00 -.698E-03 -.789E-03 0.482E-01 0.216E+01 0.108E+02 -.263E+04 -.216E+01 -.109E+02 0.263E+04 -.248E-02 0.320E-01 0.946E+00 -.742E-03 -.928E-03 0.472E-01 0.296E+02 0.387E+02 -.261E+04 -.298E+02 -.390E+02 0.261E+04 0.161E+00 0.326E+00 0.115E+01 -.295E-03 0.426E-03 0.476E-01 0.326E+02 0.811E+01 -.260E+04 -.329E+02 -.811E+01 0.260E+04 0.348E+00 -.404E-02 0.107E+01 0.768E-03 -.283E-03 0.474E-01 -.816E+01 0.175E+02 -.263E+04 0.815E+01 -.175E+02 0.263E+04 -.231E-02 0.319E-02 0.957E+00 0.149E-02 0.382E-03 0.478E-01 -.545E+02 0.109E+02 -.257E+04 0.547E+02 -.109E+02 0.257E+04 -.132E+00 0.274E-03 0.777E+00 0.182E-02 0.942E-04 0.478E-01 -.584E+01 0.270E+00 -.263E+04 0.584E+01 -.310E+00 0.263E+04 -.932E-02 0.428E-01 0.973E+00 0.392E-04 0.102E-03 0.474E-01 -.432E+02 -.589E+02 -.256E+04 0.432E+02 0.588E+02 0.256E+04 -.513E-01 -.200E-02 0.478E+00 0.112E-02 0.132E-02 0.479E-01 -.112E+01 -.325E+02 -.262E+04 0.116E+01 0.325E+02 0.262E+04 -.391E-01 0.712E-02 0.943E+00 0.753E-03 0.118E-02 0.481E-01 -.122E+02 -.221E+02 -.262E+04 0.122E+02 0.221E+02 0.262E+04 0.280E-01 0.108E-02 0.969E+00 0.596E-03 0.390E-03 0.472E-01 -.510E+02 0.865E+02 -.273E+03 0.555E+02 -.936E+02 0.271E+03 -.431E+01 0.691E+01 0.170E+01 -.177E-03 0.599E-04 -.409E-02 -.474E+02 -.707E+02 -.255E+03 0.515E+02 0.773E+02 0.251E+03 -.381E+01 -.619E+01 0.390E+01 -.156E-03 -.101E-03 -.392E-02 -.399E+02 0.324E+01 -.313E+03 0.473E+02 -.326E+01 0.315E+03 -.738E+01 0.400E-02 -.153E+01 -.836E-03 -.269E-04 -.413E-02 0.481E+02 -.831E+02 -.321E+03 -.513E+02 0.911E+02 0.322E+03 0.314E+01 -.770E+01 -.112E+01 0.142E-03 -.697E-03 -.408E-02 0.417E+01 0.317E+02 -.170E+04 -.372E+02 -.286E+02 0.172E+04 0.325E+02 -.320E+01 -.230E+02 -.127E-02 -.260E-03 -.260E-01 0.143E+03 0.564E+02 -.187E+04 -.165E+03 -.932E+02 0.187E+04 0.211E+02 0.366E+02 0.181E+01 -.861E-03 0.118E-03 -.258E-01 -.324E+03 0.362E+02 -.145E+04 0.375E+03 -.392E+02 0.144E+04 -.498E+02 0.338E+01 0.679E+01 -.777E-04 -.326E-03 -.263E-01 0.146E+03 -.244E+03 -.144E+04 -.171E+03 0.285E+03 0.146E+04 0.249E+02 -.408E+02 -.149E+02 -.555E-03 -.179E-03 -.266E-01 0.948E+02 0.179E+03 -.148E+04 -.995E+02 -.188E+03 0.148E+04 0.385E+01 0.785E+01 -.154E+01 -.545E-03 -.194E-03 -.265E-01 ----------------------------------------------------------------------------------------------- -.201E+02 0.288E+01 0.220E+02 0.298E-12 -.853E-13 -.409E-11 0.201E+02 -.288E+01 -.281E+02 -.424E-02 -.154E-02 0.616E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07163 6.39514 29.05053 -0.004145 0.003865 -0.139003 9.68630 8.79466 29.04925 0.000218 -0.003676 -0.136379 8.30101 6.39537 29.04999 0.002810 0.003238 -0.141822 6.91449 8.79584 29.04741 -0.000796 0.001943 -0.160152 12.45809 3.99417 0.00185 -0.007181 -0.002673 -0.132971 11.07217 1.59456 29.05016 -0.015970 -0.004867 -0.160406 9.68669 3.99398 29.04888 -0.001661 -0.002335 -0.159815 2.75736 1.59473 0.00277 -0.006677 -0.001625 -0.134780 15.22897 8.79601 29.04741 -0.001344 0.016525 -0.153976 13.84302 6.39481 29.05133 -0.003098 0.011228 -0.135780 12.45776 8.79498 29.04870 0.000048 0.002620 -0.156367 5.52822 6.39526 29.04940 0.002489 0.008266 -0.137806 8.30086 1.59322 29.04961 0.013305 -0.004717 -0.160091 6.91445 3.99370 29.04925 0.008206 -0.000858 -0.133558 5.52824 1.59339 0.00105 0.007003 -0.005081 -0.136033 4.14199 3.99379 0.00176 -0.000595 0.000680 -0.151589 12.45807 7.19346 2.27452 -0.004902 -0.017014 0.129969 11.07345 4.79400 2.27507 0.009565 0.008379 0.121651 9.68711 7.19396 2.27594 0.001187 -0.004750 0.156489 13.84594 4.79290 2.28168 0.036512 -0.030749 0.213661 11.07202 9.59416 2.27505 -0.014589 -0.004204 0.126978 4.14407 2.39557 2.28448 -0.017840 0.036241 0.193591 8.30224 9.59549 2.27381 0.014877 0.000245 0.118536 12.46376 2.39612 2.28142 0.059172 0.029511 0.168981 8.30121 4.79337 2.27103 0.008610 0.015332 0.113092 6.91532 7.19513 2.27081 0.012567 0.000896 0.118498 5.52851 4.79339 2.27495 -0.042176 -0.021702 0.182502 15.22960 7.19312 2.27180 0.000478 -0.050803 0.144239 9.68813 2.39367 2.27437 0.015945 -0.021059 0.120453 13.84403 9.59558 2.27386 0.014338 0.011273 0.119106 6.91263 2.39422 2.27475 -0.043522 0.014157 0.137659 16.61696 9.59732 2.27140 -0.001253 0.011575 0.112523 5.51958 3.19340 4.54766 -0.015859 -0.002854 -0.013078 4.14518 5.58612 4.54862 0.000730 0.002880 -0.004807 2.77205 3.19735 4.57059 0.010420 0.009654 0.014305 12.45805 5.59021 4.53628 0.002466 -0.000595 0.015215 6.91896 0.79127 4.53006 0.001760 0.007492 0.011967 11.07641 7.99030 4.53265 0.005537 0.007181 0.007740 4.14358 0.78563 4.53614 0.001374 0.008892 0.015894 13.84897 7.99342 4.52524 0.002055 0.001880 0.015251 9.68880 5.58636 4.53400 0.003196 -0.002242 0.001069 8.30674 3.18322 4.51945 -0.002127 0.003909 0.019301 6.92053 5.59624 4.52153 -0.005508 -0.003460 0.018189 11.07942 3.18659 4.52969 -0.004003 0.003703 0.018087 8.30100 7.99260 4.53041 -0.002473 0.004748 0.009585 1.37345 0.79371 4.53024 -0.003328 0.003781 0.010495 5.52792 7.99847 4.51882 -0.004582 -0.001233 0.017704 9.69007 0.79055 4.53660 -0.000103 0.004338 0.009723 6.93265 3.98348 6.78055 0.020050 0.002352 -0.055298 5.53663 1.56368 6.82868 -0.002507 0.023574 -0.003722 4.13352 3.98538 6.89818 0.019539 -0.013349 -0.051355 8.30657 1.58007 6.84288 -0.004025 0.020855 -0.005631 5.54276 6.41024 6.81004 0.000829 -0.022060 0.010272 15.23299 8.78953 6.83533 0.001044 0.008589 -0.019872 13.83387 6.40431 6.82725 0.003313 -0.004426 -0.005415 12.46198 8.78502 6.83518 -0.001143 0.003057 -0.018474 2.75170 1.56562 6.83742 0.003613 0.011446 -0.003994 12.43905 3.98739 6.83860 0.008769 0.000315 -0.012340 11.07413 1.58346 6.83900 -0.010617 0.001069 -0.014990 9.69506 3.98397 6.83496 -0.034257 0.008370 0.002726 9.68980 8.78030 6.83732 -0.004289 0.002824 -0.019387 8.31119 6.39063 6.83978 -0.025029 -0.026406 0.018975 6.91872 8.78648 6.83214 -0.001755 -0.001741 -0.020461 11.07172 6.38726 6.83937 -0.003435 0.004132 -0.019559 7.42169 3.43391 9.46257 0.127147 -0.241896 -0.117114 7.36850 4.95550 9.20127 0.261867 0.429815 -0.361466 5.23193 4.22702 9.36481 0.020521 -0.012363 -0.047839 3.91720 5.09876 9.29537 -0.100318 0.210362 0.067634 6.90338 4.23559 9.67051 -0.533114 -0.120122 -0.514614 4.25567 4.19523 9.16339 -0.135673 -0.291040 -0.092893 8.57642 4.40019 11.74065 1.167531 0.419646 0.129328 6.49034 5.65414 12.33480 0.071955 0.719375 -0.139444 7.15658 4.44069 11.93428 -0.881154 -1.180315 1.180896 ----------------------------------------------------------------------------------- total drift: 0.000834 0.000217 0.003380 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3301679380 eV energy without entropy= -455.3319103329 energy(sigma->0) = -455.33074874 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.796 2 0.376 0.216 7.204 7.796 3 0.376 0.216 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.796 6 0.376 0.215 7.206 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.203 7.796 9 0.376 0.215 7.206 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.206 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.366 0.275 7.198 7.840 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 7.840 22 0.366 0.274 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.199 7.839 28 0.365 0.275 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.275 7.197 7.839 31 0.365 0.275 7.202 7.842 32 0.366 0.276 7.197 7.839 33 0.366 0.273 7.196 7.835 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.192 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.366 0.272 7.199 7.837 41 0.365 0.272 7.198 7.834 42 0.366 0.274 7.197 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.198 7.838 48 0.365 0.273 7.199 7.837 49 0.376 0.223 7.216 7.815 50 0.374 0.213 7.210 7.797 51 0.353 0.234 7.172 7.759 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.791 55 0.377 0.215 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.207 7.794 59 0.376 0.214 7.201 7.791 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.791 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.199 7.792 64 0.376 0.215 7.200 7.792 65 1.158 0.626 0.355 2.139 66 1.158 0.643 0.355 2.156 67 1.142 0.701 0.339 2.183 68 1.174 0.631 0.354 2.159 69 0.147 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.627 0.000 0.782 72 0.155 0.625 0.000 0.780 73 0.522 0.697 0.120 1.339 -------------------------------------------------- tot 29.47 21.52 462.37 513.36 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 -0.000 -0.000 0.000 0.000 5 -0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 -0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 -0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 -0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 -0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 -0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 -0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 -0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 -0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 0.000 0.000 0.000 0.000 39 -0.000 -0.000 -0.000 -0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 -0.000 -0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 -0.000 50 -0.000 -0.000 -0.000 -0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 -0.000 -0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 -0.000 -0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 0.000 0.000 0.000 70 0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6360.189 User time (sec): 5187.237 System time (sec): 1172.953 Elapsed time (sec): 6366.405 Maximum memory used (kb): 220880. Average memory used (kb): N/A Minor page faults: 391705 Major page faults: 8 Voluntary context switches: 3483