vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.03 07:13:29 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 5 2.77 7 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 15 2.77 11 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 66 0.98 65 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.399 0.472 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666692690 0.666700290 0.999860560 0.416700270 0.916691810 0.999860710 0.416703420 0.666697090 0.999864600 0.166701780 0.916693300 0.999850360 0.916679310 0.416681730 0.999849900 0.916666520 0.166662570 0.999840450 0.666694930 0.416695560 0.999848400 0.166689380 0.166676430 0.999851310 0.916675850 0.916744150 0.999848510 0.916676050 0.666736450 0.999853550 0.666699040 0.916698540 0.999846820 0.166691340 0.666724270 0.999860900 0.666749440 0.166670960 0.999844240 0.416731890 0.416687480 0.999859580 0.416738430 0.166674400 0.999853650 0.166703080 0.416697490 0.999838870 0.750037570 0.749972420 0.078039010 0.750035770 0.500053050 0.078035260 0.500041280 0.750004940 0.078067370 0.000172020 0.499923840 0.078110710 0.500003760 0.000010670 0.078034790 0.249933140 0.250138410 0.078097010 0.250065410 0.000019240 0.078029700 0.000133080 0.250105130 0.078071050 0.500020680 0.500066960 0.078033320 0.250069600 0.750010650 0.078034320 0.249956850 0.499946990 0.078093040 0.000108080 0.749859550 0.078058270 0.750099670 0.249944740 0.078033080 0.750055420 0.000051860 0.078036650 0.499897120 0.250070380 0.078053040 0.999992560 0.000052640 0.078031860 0.332616630 0.333104810 0.156080160 0.084221730 0.582029210 0.156285750 0.084478270 0.333493960 0.156554810 0.833648600 0.582915800 0.155663910 0.584119880 0.082955090 0.155446030 0.584036670 0.832807030 0.155590270 0.333965240 0.082408590 0.155577490 0.834063370 0.832906100 0.155419170 0.583913820 0.582549040 0.155710130 0.584552690 0.332169060 0.155240940 0.333821240 0.583251080 0.155466220 0.834206770 0.332572790 0.155435460 0.333701800 0.832785970 0.155640790 0.083505260 0.083056000 0.155417850 0.083306780 0.833201880 0.155346260 0.833891630 0.082764720 0.155811000 0.419997400 0.415176060 0.233467020 0.419725910 0.163011900 0.234499490 0.167927600 0.414659650 0.236899790 0.668219150 0.165066060 0.235202810 0.167735330 0.667455810 0.234450650 0.917594910 0.915597350 0.234970470 0.915847300 0.667060500 0.234730160 0.667964930 0.915239730 0.234871230 0.167977100 0.163134250 0.234582800 0.915592060 0.415647520 0.234726300 0.917589300 0.165329060 0.234951460 0.668039240 0.415353060 0.235032290 0.418080700 0.914688700 0.234911890 0.417971060 0.665622170 0.235331780 0.167716630 0.915294050 0.234850770 0.667246100 0.665608220 0.235000080 0.474885830 0.352131660 0.330936900 0.395954800 0.509782310 0.318238020 0.251572930 0.431058860 0.323282750 0.086081920 0.510477830 0.320856170 0.390049850 0.440543980 0.337633310 0.169520200 0.421685030 0.313830460 0.531826130 0.465767040 0.403761220 0.282608230 0.596110410 0.430924650 0.398573780 0.472483060 0.410661770 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66669269 0.66670029 0.99986056 0.41670027 0.91669181 0.99986071 0.41670342 0.66669709 0.99986460 0.16670178 0.91669330 0.99985036 0.91667931 0.41668173 0.99984990 0.91666652 0.16666257 0.99984045 0.66669493 0.41669556 0.99984840 0.16668938 0.16667643 0.99985131 0.91667585 0.91674415 0.99984851 0.91667605 0.66673645 0.99985355 0.66669904 0.91669854 0.99984682 0.16669134 0.66672427 0.99986090 0.66674944 0.16667096 0.99984424 0.41673189 0.41668748 0.99985958 0.41673843 0.16667440 0.99985365 0.16670308 0.41669749 0.99983887 0.75003757 0.74997242 0.07803901 0.75003577 0.50005305 0.07803526 0.50004128 0.75000494 0.07806737 0.00017202 0.49992384 0.07811071 0.50000376 0.00001067 0.07803479 0.24993314 0.25013841 0.07809701 0.25006541 0.00001924 0.07802970 0.00013308 0.25010513 0.07807105 0.50002068 0.50006696 0.07803332 0.25006960 0.75001065 0.07803432 0.24995685 0.49994699 0.07809304 0.00010808 0.74985955 0.07805827 0.75009967 0.24994474 0.07803308 0.75005542 0.00005186 0.07803665 0.49989712 0.25007038 0.07805304 0.99999256 0.00005264 0.07803186 0.33261663 0.33310481 0.15608016 0.08422173 0.58202921 0.15628575 0.08447827 0.33349396 0.15655481 0.83364860 0.58291580 0.15566391 0.58411988 0.08295509 0.15544603 0.58403667 0.83280703 0.15559027 0.33396524 0.08240859 0.15557749 0.83406337 0.83290610 0.15541917 0.58391382 0.58254904 0.15571013 0.58455269 0.33216906 0.15524094 0.33382124 0.58325108 0.15546622 0.83420677 0.33257279 0.15543546 0.33370180 0.83278597 0.15564079 0.08350526 0.08305600 0.15541785 0.08330678 0.83320188 0.15534626 0.83389163 0.08276472 0.15581100 0.41999740 0.41517606 0.23346702 0.41972591 0.16301190 0.23449949 0.16792760 0.41465965 0.23689979 0.66821915 0.16506606 0.23520281 0.16773533 0.66745581 0.23445065 0.91759491 0.91559735 0.23497047 0.91584730 0.66706050 0.23473016 0.66796493 0.91523973 0.23487123 0.16797710 0.16313425 0.23458280 0.91559206 0.41564752 0.23472630 0.91758930 0.16532906 0.23495146 0.66803924 0.41535306 0.23503229 0.41808070 0.91468870 0.23491189 0.41797106 0.66562217 0.23533178 0.16771663 0.91529405 0.23485077 0.66724610 0.66560822 0.23500008 0.47488583 0.35213166 0.33093690 0.39595480 0.50978231 0.31823802 0.25157293 0.43105886 0.32328275 0.08608192 0.51047783 0.32085617 0.39004985 0.44054398 0.33763331 0.16952020 0.42168503 0.31383046 0.53182613 0.46576704 0.40376122 0.28260823 0.59611041 0.43092465 0.39857378 0.47248306 0.41066177 position of ions in cartesian coordinates (Angst): 11.08737489 6.40134753 29.04835894 9.70154942 8.80165037 29.04836330 8.31575112 6.40131680 29.04847631 6.92984943 8.80166467 29.04806261 12.47298616 4.00078506 29.04804924 11.08687565 1.60021684 29.04777470 9.70151101 4.00091785 29.04800566 2.77203094 1.60034992 29.04809021 15.24501882 8.80215291 29.04800886 13.85911586 6.40169472 29.04815528 12.47329809 8.80171499 29.04795976 5.54404286 6.40157777 29.04836882 8.31611649 1.60029740 29.04788481 6.93015099 4.00084027 29.04833047 5.54428850 1.60033043 29.04815819 4.15816207 4.00093638 29.04772880 12.47302613 7.20088797 2.26722132 11.08759065 4.80127788 2.26711237 9.70152254 7.20120021 2.26804524 2.77320997 4.80003727 2.26930437 5.54355083 0.00010245 2.26709871 4.15761349 2.40171321 2.26890636 2.77255685 0.00018473 2.26695084 1.38792073 2.40139367 2.26815215 8.31577546 4.80141144 2.26705601 6.93014318 7.20125504 2.26708506 5.54267773 4.80025954 2.26879102 4.15800719 7.19980424 2.26778086 9.70183619 2.39985368 2.26704903 8.31607691 0.00049794 2.26715275 6.92856202 2.40106002 2.26762892 11.08710931 0.00050542 2.26701359 5.53423717 3.19831817 4.53450480 4.16020772 5.58837502 4.54047769 2.78530922 3.20205461 4.54829453 12.47394324 5.59688764 4.52241174 6.93593608 0.79649637 4.51608180 11.09178027 7.99622755 4.52027232 4.15946711 0.79124913 4.51990103 13.86435048 7.99717877 4.51530145 9.70312560 5.59336619 4.52375454 8.32223979 3.18933353 4.51012344 6.93426590 5.60010685 4.51666837 11.09236766 3.19320996 4.51577471 8.31622586 7.99602534 4.52174005 1.38623125 0.79746526 4.51526310 5.54242689 8.00001871 4.51318324 9.70407519 0.79466852 4.52668506 6.95797690 3.98632832 6.78277959 5.55710750 1.56516480 6.81277533 4.16044154 3.98136999 6.88250983 8.32351434 1.58488789 6.83320847 5.55967273 6.40860168 6.81135641 15.24885112 8.79114187 6.82645843 13.85172394 6.40480610 6.81947685 12.47924605 8.78770817 6.82357527 2.76667186 1.56633954 6.81519569 12.45519884 3.99085506 6.81936471 11.08971418 1.58741309 6.82590615 9.70897316 3.98802779 6.82825445 9.70574997 8.78241743 6.82475654 8.32384655 6.39099592 6.83695536 6.93334430 8.78822972 6.82298086 11.08745666 6.39086198 6.82731868 7.21703595 3.38100518 9.61451451 7.21586401 4.89469373 9.24558144 5.17871715 4.13882761 9.39214300 3.78418996 4.90137179 9.32164501 6.76657720 4.22989934 9.80906136 4.21704338 4.04882443 9.11753120 8.47825941 4.47207949 11.73023651 6.43775743 5.72357618 12.51939962 7.03813385 4.53656360 11.93071412 -------------------------------------------------------------------------------------------------------- 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 4765 (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) : 0.4221441E+04 (-0.2538614E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.237080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866519 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400435.10892861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30537254 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00094055 eigenvalues EBANDS = 2458.39879928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.44069681 eV energy without entropy = 4221.43975626 energy(sigma->0) = 4221.44038329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4325914E+04 (-0.3929559E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.237080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866519 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400435.10892861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30537254 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00158043 eigenvalues EBANDS = -1867.51300247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.47362592 eV energy without entropy = -104.47204549 energy(sigma->0) = -104.47309911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217958E+03 (-0.3012576E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.237080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866519 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400435.10892861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30537254 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00990109 eigenvalues EBANDS = -2189.32026961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.26941154 eV energy without entropy = -426.27931263 energy(sigma->0) = -426.27271190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8531185E+01 (-0.8374309E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.237080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866519 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400435.10892861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30537254 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01582443 eigenvalues EBANDS = -2197.85737781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80059640 eV energy without entropy = -434.81642083 energy(sigma->0) = -434.80587121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2857566E+00 (-0.2850630E+00) number of electron 674.0000014 magnetization 69.8847479 augmentation part 188.3720108 magnetization 53.6009942 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.237080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10087E+02 rms(broyden)= 0.10086E+02 rms(prec ) = 0.10160E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866519 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400435.10892861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30537254 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01592932 eigenvalues EBANDS = -2198.14323927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08635297 eV energy without entropy = -435.10228229 energy(sigma->0) = -435.09166274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4573243E+02 (-0.1069654E+02) number of electron 674.0000016 magnetization 67.2240748 augmentation part 199.6709427 magnetization 51.0978626 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.918123 electrons x Angstroem Tr[quadrupol] -14388.978411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024661 eV added-field ion interaction 16.638451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74103E+01 rms(broyden)= 0.74096E+01 rms(prec ) = 0.79937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.26597233 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399583.14382816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.56652133 PAW double counting = 52172.31559253 -50464.54315282 entropy T*S EENTRO = 0.00259963 eigenvalues EBANDS = -2936.16155417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.35392519 eV energy without entropy = -389.35652481 energy(sigma->0) = -389.35479173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.4558433E+03 (-0.4879848E+02) number of electron 674.0000013 magnetization 65.7302402 augmentation part 181.0192971 magnetization 44.7078034 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.071880 electrons x Angstroem Tr[quadrupol] -14411.766943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.463114 eV added-field ion interaction -107.058414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15309E+02 rms(broyden)= 0.15309E+02 rms(prec ) = 0.20698E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5834 1.0223 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.13065423 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400485.45345022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.03346169 PAW double counting = 55929.48172602 -54252.78622393 entropy T*S EENTRO = 0.00806266 eigenvalues EBANDS = -2324.95536983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.19721523 eV energy without entropy = -845.20527789 energy(sigma->0) = -845.19990279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9938 total energy-change (2. order) : 0.3493401E+03 (-0.1140515E+02) number of electron 674.0000015 magnetization 62.7606988 augmentation part 195.2164114 magnetization 50.8803125 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.492291 electrons x Angstroem Tr[quadrupol] -14408.410004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065150 eV added-field ion interaction 35.948569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91148E+01 rms(broyden)= 0.91145E+01 rms(prec ) = 0.10248E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 1.3832 0.3340 0.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.53560170 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400265.25666673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50198233 PAW double counting = 57878.95545595 -56226.70665935 entropy T*S EENTRO = -0.00293282 eigenvalues EBANDS = -2315.22784703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.85714179 eV energy without entropy = -495.85420898 energy(sigma->0) = -495.85616419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.7840898E+02 (-0.7050269E+01) number of electron 674.0000015 magnetization 59.8578144 augmentation part 199.9536507 magnetization 49.6038710 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.782319 electrons x Angstroem Tr[quadrupol] -14386.978108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017905 eV added-field ion interaction -23.513986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58884E+01 rms(broyden)= 0.58881E+01 rms(prec ) = 0.79369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 1.7466 0.6612 0.3598 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.12029180 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399604.44769937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99061328 PAW double counting = 60799.60248707 -59179.05242834 entropy T*S EENTRO = -0.02734694 eigenvalues EBANDS = -2811.97800610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44816445 eV energy without entropy = -417.42081751 energy(sigma->0) = -417.43904880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) : 0.3906149E+02 (-0.3833778E+01) number of electron 674.0000015 magnetization 57.9445555 augmentation part 200.1326111 magnetization 42.4615259 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.085913 electrons x Angstroem Tr[quadrupol] -14412.440768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.127292 eV added-field ion interaction -37.801421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35026E+01 rms(broyden)= 0.35025E+01 rms(prec ) = 0.47584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 1.9104 0.5898 0.5898 0.3465 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.72346935 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400191.33131340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.76986368 PAW double counting = 61534.86122910 -59909.29435685 entropy T*S EENTRO = 0.00619731 eigenvalues EBANDS = -2180.46568915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.38667581 eV energy without entropy = -378.39287312 energy(sigma->0) = -378.38874158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) :-0.4692364E+01 (-0.1903953E+01) number of electron 674.0000016 magnetization 56.4920412 augmentation part 200.5405594 magnetization 40.2013829 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.334297 electrons x Angstroem Tr[quadrupol] -14417.649154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003269 eV added-field ion interaction -10.047891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40383E+01 rms(broyden)= 0.40376E+01 rms(prec ) = 0.51623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 2.1434 0.5946 0.4632 0.4632 0.1237 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.60102230 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400290.32335573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.03097684 PAW double counting = 62171.41193967 -60549.52329608 entropy T*S EENTRO = -0.00978597 eigenvalues EBANDS = -2109.61046527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07904009 eV energy without entropy = -383.06925412 energy(sigma->0) = -383.07577810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9979 total energy-change (2. order) : 0.8601911E+01 (-0.5468896E+00) number of electron 674.0000015 magnetization 55.4926228 augmentation part 200.6534817 magnetization 39.8832688 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.073981 electrons x Angstroem Tr[quadrupol] -14411.672435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 2.885837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26146E+01 rms(broyden)= 0.26145E+01 rms(prec ) = 0.32578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6574 2.0548 0.5402 0.5402 0.5386 0.5386 0.1235 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53785975 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400169.63019018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34952322 PAW double counting = 62776.78288667 -61161.76523667 entropy T*S EENTRO = -0.00527242 eigenvalues EBANDS = -2226.09062350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47712897 eV energy without entropy = -374.47185655 energy(sigma->0) = -374.47537149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.1554609E+01 (-0.3061137E+00) number of electron 674.0000015 magnetization 54.5852903 augmentation part 201.0297512 magnetization 38.3444465 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.408136 electrons x Angstroem Tr[quadrupol] -14405.121076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004873 eV added-field ion interaction 19.573650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18589E+01 rms(broyden)= 0.18589E+01 rms(prec ) = 0.23012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 2.0654 0.6858 0.6858 0.1236 0.4336 0.4336 0.3794 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.22095907 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -400010.71693844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67367919 PAW double counting = 62480.71550140 -60863.42584067 entropy T*S EENTRO = -0.00301315 eigenvalues EBANDS = -2401.73079179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.92252022 eV energy without entropy = -372.91950708 energy(sigma->0) = -372.92151584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) :-0.1709657E+01 (-0.1513670E+00) number of electron 674.0000015 magnetization 52.5337177 augmentation part 201.0530888 magnetization 37.1367415 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.504579 electrons x Angstroem Tr[quadrupol] -14400.864159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007448 eV added-field ion interaction 24.198926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12648E+01 rms(broyden)= 0.12647E+01 rms(prec ) = 0.13379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 2.1281 0.8994 0.8994 0.5578 0.4384 0.4384 0.1236 0.2826 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.84366031 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399923.27923814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.77033708 PAW double counting = 62482.51925803 -60865.26295042 entropy T*S EENTRO = -0.01234049 eigenvalues EBANDS = -2492.55482784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63217732 eV energy without entropy = -374.61983683 energy(sigma->0) = -374.62806382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.6739619E+01 (-0.1482855E+00) number of electron 674.0000015 magnetization 50.4023011 augmentation part 201.0510929 magnetization 35.2255860 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.609054 electrons x Angstroem Tr[quadrupol] -14395.889993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010852 eV added-field ion interaction 25.574988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16813E+01 rms(broyden)= 0.16812E+01 rms(prec ) = 0.20458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6547 2.0369 0.9488 0.9488 0.6019 0.6019 0.4106 0.4106 0.1236 0.2534 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.21631858 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399842.25665043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.53763153 PAW double counting = 62661.93883839 -61045.93957810 entropy T*S EENTRO = -0.01449566 eigenvalues EBANDS = -2576.19778470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.37179624 eV energy without entropy = -381.35730058 energy(sigma->0) = -381.36696435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.2396070E+01 (-0.1613927E+00) number of electron 674.0000015 magnetization 47.9430112 augmentation part 200.5340824 magnetization 32.4870756 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.601924 electrons x Angstroem Tr[quadrupol] -14397.435475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010600 eV added-field ion interaction 19.887813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11703E+01 rms(broyden)= 0.11703E+01 rms(prec ) = 0.13888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 1.7028 1.7028 0.9233 0.7291 0.7291 0.4259 0.4259 0.1236 0.3298 0.2903 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.52939529 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399910.01015941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07104354 PAW double counting = 62621.34106139 -61002.70806636 entropy T*S EENTRO = -0.01427532 eigenvalues EBANDS = -2506.32078964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76786635 eV energy without entropy = -383.75359103 energy(sigma->0) = -383.76310791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.5339677E+01 (-0.1984056E+00) number of electron 674.0000015 magnetization 45.7172188 augmentation part 200.1446586 magnetization 30.8391060 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.498424 electrons x Angstroem Tr[quadrupol] -14399.382444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007268 eV added-field ion interaction 14.981028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86918E+00 rms(broyden)= 0.86914E+00 rms(prec ) = 0.91676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7045 1.9205 1.9205 0.9741 0.6795 0.6795 0.6946 0.3823 0.3823 0.1236 0.2731 0.2333 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.62594260 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399970.74571090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.22892631 PAW double counting = 62484.51478407 -60863.18944698 entropy T*S EENTRO = -0.00555148 eigenvalues EBANDS = -2444.88041139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10754361 eV energy without entropy = -389.10199213 energy(sigma->0) = -389.10569312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.2612272E+01 (-0.6535259E-01) number of electron 674.0000015 magnetization 43.8768029 augmentation part 200.1911100 magnetization 29.5523527 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.601966 electrons x Angstroem Tr[quadrupol] -14398.241322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010601 eV added-field ion interaction 18.093165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62994E+00 rms(broyden)= 0.62993E+00 rms(prec ) = 0.66750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 2.0140 2.0140 0.9697 0.6820 0.6820 0.7327 0.4198 0.4198 0.1236 0.3751 0.2623 0.2623 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.73474653 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399946.73356524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.33241168 PAW double counting = 62488.92672345 -60868.19803785 entropy T*S EENTRO = -0.00641879 eigenvalues EBANDS = -2472.11959920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.71981526 eV energy without entropy = -391.71339647 energy(sigma->0) = -391.71767566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.2703094E+01 (-0.5486878E-01) number of electron 674.0000015 magnetization 41.4534444 augmentation part 200.3162831 magnetization 27.8808720 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.736470 electrons x Angstroem Tr[quadrupol] -14397.215264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015868 eV added-field ion interaction 37.517440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67713E+00 rms(broyden)= 0.67712E+00 rms(prec ) = 0.74879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.1714 2.1714 0.8765 0.8765 0.7341 0.7341 0.6216 0.4090 0.4090 0.1236 0.2711 0.2711 0.1945 0.2231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.15375409 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399901.87907698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.33891495 PAW double counting = 62463.85203133 -60843.70477138 entropy T*S EENTRO = -0.00879942 eigenvalues EBANDS = -2536.51888578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.42290902 eV energy without entropy = -394.41410960 energy(sigma->0) = -394.41997588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11318 total energy-change (2. order) :-0.2726316E+01 (-0.7264881E-01) number of electron 674.0000015 magnetization 38.9246771 augmentation part 200.4425150 magnetization 26.4089158 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.875224 electrons x Angstroem Tr[quadrupol] -14395.848286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022410 eV added-field ion interaction 47.197227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65955E+00 rms(broyden)= 0.65954E+00 rms(prec ) = 0.72364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 2.2546 2.2546 1.0644 1.0644 0.7181 0.7181 0.5519 0.4018 0.4018 0.4183 0.1236 0.2680 0.2528 0.2112 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.82699922 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399858.96533921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.49160403 PAW double counting = 62374.73309921 -60754.46085599 entropy T*S EENTRO = -0.01588296 eigenvalues EBANDS = -2590.10277355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.14922509 eV energy without entropy = -397.13334213 energy(sigma->0) = -397.14393077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.2432706E+01 (-0.6403075E-01) number of electron 674.0000015 magnetization 36.0306652 augmentation part 200.4548347 magnetization 24.5208497 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.967130 electrons x Angstroem Tr[quadrupol] -14395.273028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027364 eV added-field ion interaction 55.038869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62394E+00 rms(broyden)= 0.62393E+00 rms(prec ) = 0.67551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 2.3501 2.3501 1.3570 1.3570 0.6878 0.6878 0.6431 0.6431 0.3995 0.3995 0.1236 0.3499 0.2615 0.2615 0.1937 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.66368794 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399838.33274214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.89442088 PAW double counting = 62290.28542789 -60669.56495116 entropy T*S EENTRO = -0.01643653 eigenvalues EBANDS = -2619.85526196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.58193093 eV energy without entropy = -399.56549439 energy(sigma->0) = -399.57645208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.2692249E+01 (-0.6632139E-01) number of electron 674.0000015 magnetization 30.8916179 augmentation part 200.3603824 magnetization 20.4039625 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.983379 electrons x Angstroem Tr[quadrupol] -14394.769529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028291 eV added-field ion interaction 50.095503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64314E+00 rms(broyden)= 0.64314E+00 rms(prec ) = 0.71897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 3.6815 2.3617 1.5126 1.5126 0.7012 0.7012 0.6621 0.6621 0.5347 0.4001 0.4001 0.1236 0.3006 0.2622 0.2556 0.1932 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.71939436 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399835.27764745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97890580 PAW double counting = 62245.43081926 -60624.45000763 entropy T*S EENTRO = -0.01585496 eigenvalues EBANDS = -2619.00371316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.27417961 eV energy without entropy = -402.25832465 energy(sigma->0) = -402.26889462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12866 total energy-change (2. order) :-0.4049233E+01 (-0.1582567E+00) number of electron 674.0000015 magnetization 25.5401004 augmentation part 200.1882222 magnetization 17.2762239 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.927263 electrons x Angstroem Tr[quadrupol] -14395.056938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025154 eV added-field ion interaction 44.470253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69881E+00 rms(broyden)= 0.69880E+00 rms(prec ) = 0.78454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 4.8996 2.4603 1.5453 1.5453 0.7124 0.7124 0.6699 0.6699 0.6230 0.3956 0.3956 0.1236 0.3249 0.2578 0.2578 0.2227 0.1934 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.09728053 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399841.95290080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.03146249 PAW double counting = 62149.61757852 -60528.13016103 entropy T*S EENTRO = -0.02858368 eigenvalues EBANDS = -2608.30201328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.32341310 eV energy without entropy = -406.29482941 energy(sigma->0) = -406.31388520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12807 total energy-change (2. order) :-0.3094549E+01 (-0.1333927E+00) number of electron 674.0000015 magnetization 24.0483490 augmentation part 200.0860554 magnetization 18.1981362 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.865163 electrons x Angstroem Tr[quadrupol] -14397.620072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021898 eV added-field ion interaction 72.468002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59510E+00 rms(broyden)= 0.59508E+00 rms(prec ) = 0.61962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 4.9301 2.4656 1.5483 1.5483 0.7128 0.7128 0.6714 0.6714 0.6194 0.3956 0.3956 0.1236 0.3247 0.2576 0.2576 0.2207 0.1935 0.1962 0.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.09828636 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399852.90274928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60391813 PAW double counting = 62018.66478921 -60396.49447594 entropy T*S EENTRO = -0.02935061 eigenvalues EBANDS = -2626.70230373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.41796170 eV energy without entropy = -409.38861109 energy(sigma->0) = -409.40817816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.1162649E+01 (-0.1179332E-01) number of electron 674.0000015 magnetization 24.8319406 augmentation part 200.0498428 magnetization 19.7046035 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.805001 electrons x Angstroem Tr[quadrupol] -14396.822184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018958 eV added-field ion interaction 45.812230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56056E+00 rms(broyden)= 0.56056E+00 rms(prec ) = 0.57601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 4.9386 2.4374 1.5232 1.5232 0.7125 0.7125 0.4691 0.6703 0.6703 0.6529 0.3953 0.3953 0.1236 0.3394 0.2586 0.2586 0.2563 0.1988 0.1932 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.44545444 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399858.37419969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59405846 PAW double counting = 61986.57846474 -60364.23563147 entropy T*S EENTRO = -0.02503778 eigenvalues EBANDS = -2594.90764365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58061079 eV energy without entropy = -410.55557301 energy(sigma->0) = -410.57226487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.3732862E+00 (-0.2574436E-02) number of electron 674.0000015 magnetization 25.9471252 augmentation part 200.0682869 magnetization 20.3901986 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.855500 electrons x Angstroem Tr[quadrupol] -14397.866049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021412 eV added-field ion interaction 74.211049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55024E+00 rms(broyden)= 0.55024E+00 rms(prec ) = 0.56199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 4.8135 2.4116 1.2584 1.5002 1.5002 0.7133 0.7133 0.6806 0.6806 0.6381 0.3939 0.3939 0.1236 0.3334 0.3064 0.3064 0.2593 0.2530 0.2030 0.1932 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.84181999 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399854.48045980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89591503 PAW double counting = 61996.77442897 -60374.48002299 entropy T*S EENTRO = -0.02913205 eigenvalues EBANDS = -2627.07379793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20732463 eV energy without entropy = -410.17819257 energy(sigma->0) = -410.19761394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10501 total energy-change (2. order) : 0.4044495E+00 (-0.2979932E-02) number of electron 674.0000015 magnetization 30.1776626 augmentation part 200.0909862 magnetization 23.9664025 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.906450 electrons x Angstroem Tr[quadrupol] -14398.301377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024038 eV added-field ion interaction 92.153381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52940E+00 rms(broyden)= 0.52940E+00 rms(prec ) = 0.54030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 4.6623 3.0768 2.3248 1.4755 1.4755 0.7165 0.7165 0.6970 0.6970 0.6059 0.6059 0.5059 0.3993 0.3993 0.1236 0.3240 0.2632 0.2632 0.2483 0.2016 0.1932 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.78152593 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399848.72806323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24841230 PAW double counting = 62006.48782215 -60384.21240461 entropy T*S EENTRO = -0.03264770 eigenvalues EBANDS = -2650.69144410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80287511 eV energy without entropy = -409.77022740 energy(sigma->0) = -409.79199254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13346 total energy-change (2. order) : 0.1108009E+01 (-0.2151555E-01) number of electron 674.0000015 magnetization 34.8219048 augmentation part 200.1264755 magnetization 26.2750467 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.927811 electrons x Angstroem Tr[quadrupol] -14395.333009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025184 eV added-field ion interaction 61.106039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60932E+00 rms(broyden)= 0.60931E+00 rms(prec ) = 0.67166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 5.4066 4.9784 2.3797 1.4421 1.4421 0.8591 0.8591 0.7105 0.7105 0.6256 0.6256 0.5950 0.3963 0.3963 0.1236 0.3370 0.2862 0.2711 0.2497 0.2497 0.2018 0.1932 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.73303738 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399833.48408132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44926869 PAW double counting = 62070.08544495 -60448.11580585 entropy T*S EENTRO = -0.02343226 eigenvalues EBANDS = -2634.68322146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69486570 eV energy without entropy = -408.67143344 energy(sigma->0) = -408.68705495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14378 total energy-change (2. order) : 0.6940890E+00 (-0.2440261E-01) number of electron 674.0000015 magnetization 38.1186057 augmentation part 200.1256767 magnetization 27.9027031 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.998314 electrons x Angstroem Tr[quadrupol] -14393.611332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029157 eV added-field ion interaction 47.877733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69400E+00 rms(broyden)= 0.69399E+00 rms(prec ) = 0.72542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 6.0007 4.9269 2.4097 1.4410 1.4410 0.8705 0.8705 0.7092 0.7092 0.6265 0.6265 0.5984 0.3961 0.3961 0.1236 0.3382 0.2903 0.2708 0.2499 0.2499 0.2018 0.1932 0.1734 0.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.50075864 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399823.72694963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.68802774 PAW double counting = 62095.76670312 -60473.78286454 entropy T*S EENTRO = -0.00063755 eigenvalues EBANDS = -2631.78973862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00077669 eV energy without entropy = -408.00013914 energy(sigma->0) = -408.00056417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12146 total energy-change (2. order) : 0.3667939E+00 (-0.7342695E-02) number of electron 674.0000015 magnetization 24.6691580 augmentation part 200.1109797 magnetization 14.1338972 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.070802 electrons x Angstroem Tr[quadrupol] -14392.148227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033545 eV added-field ion interaction 41.769498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81677E+00 rms(broyden)= 0.81677E+00 rms(prec ) = 0.82685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 7.0743 2.2708 1.7430 1.7430 1.4369 1.4369 0.9476 0.9476 0.7093 0.7093 0.7233 0.5794 0.5794 0.3958 0.3958 0.1236 0.3646 0.3111 0.2643 0.2536 0.2536 0.2020 0.1933 0.1961 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.38813581 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399811.92441155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.31601261 PAW double counting = 62101.53994550 -60479.46433568 entropy T*S EENTRO = 0.00352039 eigenvalues EBANDS = -2637.83677400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.63398276 eV energy without entropy = -407.63750316 energy(sigma->0) = -407.63515623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15995 total energy-change (2. order) :-0.4544140E+01 (-0.1429676E+00) number of electron 674.0000015 magnetization 18.0821207 augmentation part 200.0225624 magnetization 11.5825532 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.699261 electrons x Angstroem Tr[quadrupol] -14397.123067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014305 eV added-field ion interaction 25.190219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54419E+00 rms(broyden)= 0.54416E+00 rms(prec ) = 0.56037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0865 9.8203 2.0923 2.0923 2.2414 1.4672 1.4672 1.1017 1.1017 0.7080 0.7080 0.6477 0.6477 0.5884 0.4705 0.3969 0.3969 0.1236 0.3341 0.3050 0.2630 0.2630 0.2478 0.1735 0.2017 0.1932 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.82809603 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399880.89800853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60081407 PAW double counting = 62001.26232058 -60378.88064666 entropy T*S EENTRO = -0.02995533 eigenvalues EBANDS = -2552.40466684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17812252 eV energy without entropy = -412.14816719 energy(sigma->0) = -412.16813741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14783 total energy-change (2. order) :-0.1527448E+01 (-0.4747190E-01) number of electron 674.0000015 magnetization 11.8009675 augmentation part 199.9486599 magnetization 8.0372431 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.415377 electrons x Angstroem Tr[quadrupol] -14399.768005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005048 eV added-field ion interaction 6.288226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61040E+00 rms(broyden)= 0.61038E+00 rms(prec ) = 0.64462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 12.0711 2.1526 2.1526 2.1710 1.5564 1.5564 1.1184 1.1184 0.7086 0.7086 0.6714 0.6714 0.5005 0.5005 0.3971 0.3971 0.1236 0.3586 0.3586 0.2906 0.2619 0.2619 0.2495 0.2017 0.1735 0.1932 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93536037 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399921.06121046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20519583 PAW double counting = 61952.59568509 -60330.05212828 entropy T*S EENTRO = -0.01846528 eigenvalues EBANDS = -2493.65393192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70557049 eV energy without entropy = -413.68710521 energy(sigma->0) = -413.69941540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14065 total energy-change (2. order) :-0.8067805E+00 (-0.2547688E-01) number of electron 674.0000015 magnetization 6.2841905 augmentation part 199.9199078 magnetization 4.4082097 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.226783 electrons x Angstroem Tr[quadrupol] -14403.163037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 12.906087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50068E+00 rms(broyden)= 0.50067E+00 rms(prec ) = 0.52836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 14.8269 1.9811 1.9811 2.1081 1.7146 1.7146 1.1144 1.1144 0.7101 0.7101 0.7021 0.7021 0.5203 0.5203 0.4763 0.3960 0.3960 0.1236 0.3537 0.2989 0.2635 0.2549 0.2549 0.2165 0.1736 0.2016 0.1933 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.55676428 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399953.62171076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32178674 PAW double counting = 61939.44830077 -60317.12000838 entropy T*S EENTRO = 0.00685814 eigenvalues EBANDS = -2467.44826592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51235097 eV energy without entropy = -414.51920911 energy(sigma->0) = -414.51463701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13060 total energy-change (2. order) :-0.7500527E+00 (-0.1599488E-01) number of electron 674.0000015 magnetization 3.7138911 augmentation part 199.9332797 magnetization 2.6096250 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005834 electrons x Angstroem Tr[quadrupol] -14405.120734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.192762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31161E+00 rms(broyden)= 0.31160E+00 rms(prec ) = 0.32678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 15.9774 2.0726 1.8555 1.8555 1.8223 1.8223 1.1258 1.1258 0.7111 0.7111 0.7292 0.7292 0.5213 0.5213 0.3941 0.3941 0.1236 0.3742 0.3742 0.3482 0.3212 0.2642 0.2642 0.2459 0.2020 0.1932 0.1978 0.1734 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84494310 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399976.96217749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48766329 PAW double counting = 61925.97145923 -60303.89668309 entropy T*S EENTRO = 0.01087461 eigenvalues EBANDS = -2431.06240746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26240366 eV energy without entropy = -415.27327827 energy(sigma->0) = -415.26602853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.1282370E+00 (-0.4103787E-02) number of electron 674.0000015 magnetization 3.9349231 augmentation part 199.9539672 magnetization 3.3268637 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.094904 electrons x Angstroem Tr[quadrupol] -14406.196023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -2.003028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26789E+00 rms(broyden)= 0.26789E+00 rms(prec ) = 0.28524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2242 16.0473 2.0310 2.0310 1.8912 1.7416 1.7416 1.1450 1.1450 0.8006 0.8006 0.7111 0.7111 0.6238 0.6238 0.5477 0.5477 0.3967 0.3967 0.1236 0.3361 0.3361 0.2896 0.2621 0.2621 0.2485 0.2017 0.1933 0.1939 0.1728 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.64889041 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399986.37509300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29031695 PAW double counting = 61926.64556607 -60304.79764381 entropy T*S EENTRO = 0.00846767 eigenvalues EBANDS = -2419.15506908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39064065 eV energy without entropy = -415.39910831 energy(sigma->0) = -415.39346320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10587 total energy-change (2. order) :-0.2621789E+00 (-0.1824378E-02) number of electron 674.0000015 magnetization 4.3695457 augmentation part 199.9879065 magnetization 3.7824169 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.049161 electrons x Angstroem Tr[quadrupol] -14406.184809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -2.651064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27797E+00 rms(broyden)= 0.27797E+00 rms(prec ) = 0.32723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 17.4181 2.1586 2.1586 2.1705 2.1705 1.3066 1.3066 1.2915 0.9384 0.9384 0.7092 0.7092 0.6702 0.6702 0.5587 0.3962 0.3962 0.4502 0.4502 0.3954 0.1236 0.3043 0.2708 0.2616 0.2616 0.2472 0.2017 0.1933 0.1936 0.1735 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00104765 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399980.14733745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95665736 PAW double counting = 61960.52435225 -60339.09293959 entropy T*S EENTRO = 0.00688635 eigenvalues EBANDS = -2424.24541027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65281954 eV energy without entropy = -415.65970589 energy(sigma->0) = -415.65511499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.3279344E+00 (-0.3250303E-02) number of electron 674.0000015 magnetization 2.9520803 augmentation part 200.0319939 magnetization 2.3142533 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.033085 electrons x Angstroem Tr[quadrupol] -14405.903328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.277706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23453E+00 rms(broyden)= 0.23452E+00 rms(prec ) = 0.27844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 19.8447 2.3552 2.3552 1.8865 1.8865 1.4797 1.4797 1.3592 0.8767 0.8767 0.7090 0.7090 0.7147 0.7147 0.6258 0.4927 0.4927 0.3958 0.3958 0.3778 0.1236 0.3256 0.3052 0.2636 0.2636 0.2535 0.2473 0.2017 0.1933 0.1933 0.1735 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37444407 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399965.77176415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42920772 PAW double counting = 62009.80474681 -60389.00986777 entropy T*S EENTRO = 0.00449865 eigenvalues EBANDS = -2438.15594341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98075393 eV energy without entropy = -415.98525258 energy(sigma->0) = -415.98225348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.1592291E+00 (-0.1860885E-02) number of electron 674.0000015 magnetization 2.3525825 augmentation part 200.0589297 magnetization 1.9697736 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098145 electrons x Angstroem Tr[quadrupol] -14406.157905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -3.828413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15238E+00 rms(broyden)= 0.15238E+00 rms(prec ) = 0.16748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 21.2244 2.3666 2.3666 1.8027 1.8027 1.5127 1.5127 1.5753 0.9759 0.9759 0.7101 0.7101 0.7342 0.7342 0.5986 0.5342 0.5342 0.4673 0.3962 0.3962 0.1236 0.3607 0.3222 0.2956 0.2626 0.2626 0.2502 0.2422 0.2017 0.1933 0.1933 0.1735 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82348739 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399958.40593421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09827519 PAW double counting = 61998.94241026 -60378.27697619 entropy T*S EENTRO = 0.00472456 eigenvalues EBANDS = -2443.66989416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13998300 eV energy without entropy = -416.14470756 energy(sigma->0) = -416.14155786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.1998902E+00 (-0.6868801E-03) number of electron 674.0000015 magnetization 2.2487566 augmentation part 200.0672846 magnetization 1.9544070 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.075977 electrons x Angstroem Tr[quadrupol] -14406.018528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -4.323841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14218E+00 rms(broyden)= 0.14218E+00 rms(prec ) = 0.16539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 21.4861 2.4502 2.4502 1.7820 1.7820 1.6586 1.5132 1.5132 1.0300 1.0300 0.7105 0.7105 0.7409 0.7409 0.5641 0.5641 0.5904 0.3962 0.3962 0.4321 0.4321 0.3712 0.1236 0.3031 0.2947 0.2626 0.2626 0.2482 0.2411 0.2017 0.1933 0.1933 0.1735 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32817292 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399951.74100705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83913698 PAW double counting = 61987.28514904 -60366.56601110 entropy T*S EENTRO = 0.00437858 eigenvalues EBANDS = -2449.83361677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33987324 eV energy without entropy = -416.34425182 energy(sigma->0) = -416.34133277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.8650744E-01 (-0.4053732E-03) number of electron 674.0000015 magnetization 2.1191945 augmentation part 200.0740614 magnetization 1.8321360 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.053393 electrons x Angstroem Tr[quadrupol] -14405.721413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -3.516492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13050E+00 rms(broyden)= 0.13049E+00 rms(prec ) = 0.15222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 21.6671 2.5292 2.5292 1.7735 1.7735 1.7394 1.5096 1.5096 1.0487 1.0487 0.7107 0.7107 0.7458 0.7458 0.6375 0.6375 0.5986 0.4868 0.4868 0.3959 0.3959 0.3659 0.1236 0.3105 0.2988 0.2628 0.2628 0.2489 0.2445 0.2017 0.1934 0.1934 0.2120 0.1735 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.13560742 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399942.44580838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69555656 PAW double counting = 61990.19650544 -60369.52604206 entropy T*S EENTRO = 0.00392210 eigenvalues EBANDS = -2459.83004593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42638069 eV energy without entropy = -416.43030278 energy(sigma->0) = -416.42768805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) :-0.9224055E-01 (-0.4250777E-03) number of electron 674.0000015 magnetization 1.8030922 augmentation part 200.0851931 magnetization 1.5304280 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.033423 electrons x Angstroem Tr[quadrupol] -14405.317230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -2.300952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11008E+00 rms(broyden)= 0.11008E+00 rms(prec ) = 0.12467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 21.9635 2.6267 2.6267 1.7774 1.7774 1.9317 1.4903 1.4903 1.0858 1.0858 0.8463 0.8463 0.7096 0.7096 0.6903 0.6903 0.6102 0.5155 0.5155 0.3960 0.3960 0.1236 0.3527 0.3527 0.3069 0.2901 0.2625 0.2625 0.2490 0.2413 0.2017 0.1933 0.1933 0.1735 0.1688 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35119797 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399929.77620947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53347368 PAW double counting = 61992.84890344 -60372.23794949 entropy T*S EENTRO = 0.00369028 eigenvalues EBANDS = -2473.58565180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51862124 eV energy without entropy = -416.52231151 energy(sigma->0) = -416.51985133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11804 total energy-change (2. order) :-0.1738622E+00 (-0.8016557E-03) number of electron 674.0000015 magnetization 1.5395332 augmentation part 200.1132552 magnetization 1.3166221 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.004162 electrons x Angstroem Tr[quadrupol] -14404.522739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.274114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77879E-01 rms(broyden)= 0.77877E-01 rms(prec ) = 0.83353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 22.2169 2.7483 2.7483 2.1633 1.7920 1.7920 1.4901 1.4901 1.1541 1.1541 0.9364 0.9364 0.7096 0.7096 0.6949 0.6949 0.5771 0.5334 0.5334 0.3961 0.3961 0.4243 0.3712 0.1236 0.3264 0.3026 0.2844 0.2625 0.2625 0.2487 0.2412 0.2017 0.1933 0.1933 0.1735 0.1687 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92629554 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399904.77239210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23973215 PAW double counting = 61994.08611641 -60373.56545773 entropy T*S EENTRO = 0.00303804 eigenvalues EBANDS = -2500.95373985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69248341 eV energy without entropy = -416.69552145 energy(sigma->0) = -416.69349609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.1574702E+00 (-0.6320360E-03) number of electron 674.0000015 magnetization 1.2785097 augmentation part 200.1377096 magnetization 1.0901103 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.061386 electrons x Angstroem Tr[quadrupol] -14403.574834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 3.676626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60814E-01 rms(broyden)= 0.60812E-01 rms(prec ) = 0.65246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 22.3516 3.0770 3.0770 1.8085 1.8085 2.0094 1.4447 1.4447 1.3240 1.3240 0.9853 0.9853 0.7098 0.7098 0.7096 0.7096 0.5990 0.5990 0.5229 0.5229 0.3960 0.3960 0.4376 0.3653 0.1236 0.3130 0.3011 0.2747 0.2626 0.2626 0.2488 0.2407 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32869767 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399878.33494657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98609848 PAW double counting = 61996.29482583 -60375.82554740 entropy T*S EENTRO = 0.00299093 eigenvalues EBANDS = -2530.64599670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84995362 eV energy without entropy = -416.85294455 energy(sigma->0) = -416.85095059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12166 total energy-change (2. order) :-0.8855936E-01 (-0.8342002E-03) number of electron 674.0000015 magnetization 1.1797562 augmentation part 200.1573943 magnetization 1.0116502 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.148627 electrons x Angstroem Tr[quadrupol] -14402.255392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000646 eV added-field ion interaction 7.571409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47529E-01 rms(broyden)= 0.47527E-01 rms(prec ) = 0.53853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 22.4217 4.3340 2.9780 2.0771 2.0771 1.8151 1.8151 1.3224 1.3224 1.3416 0.9198 0.9198 0.7098 0.7098 0.7100 0.7100 0.7215 0.7215 0.5313 0.5313 0.5298 0.3961 0.3961 0.1236 0.3584 0.3584 0.3124 0.2972 0.2722 0.2625 0.2625 0.2488 0.2407 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22294538 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399846.12101375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80372925 PAW double counting = 62004.74895038 -60384.33959655 entropy T*S EENTRO = 0.00276818 eigenvalues EBANDS = -2566.60022002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93851297 eV energy without entropy = -416.94128116 energy(sigma->0) = -416.93943570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12249 total energy-change (2. order) :-0.6291746E-01 (-0.9146327E-03) number of electron 674.0000015 magnetization 0.9009718 augmentation part 200.1775838 magnetization 0.7151208 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.248237 electrons x Angstroem Tr[quadrupol] -14400.586373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction 9.683159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45267E-01 rms(broyden)= 0.45263E-01 rms(prec ) = 0.52737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 22.6691 5.4356 2.7231 2.3172 2.3172 1.8164 1.8164 1.3507 1.3507 1.2157 0.9189 0.9189 0.7098 0.7098 0.8835 0.7836 0.7071 0.7071 0.5482 0.5482 0.4852 0.4852 0.3960 0.3960 0.1236 0.3685 0.3367 0.3097 0.2954 0.2626 0.2626 0.2697 0.2487 0.2407 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.33353877 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399811.58366614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66554347 PAW double counting = 62016.02728635 -60395.69442820 entropy T*S EENTRO = 0.00243977 eigenvalues EBANDS = -2603.09606862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00143043 eV energy without entropy = -417.00387020 energy(sigma->0) = -417.00224369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.4342211E-01 (-0.5665747E-03) number of electron 674.0000015 magnetization 0.4375814 augmentation part 200.1884099 magnetization 0.2805533 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.302501 electrons x Angstroem Tr[quadrupol] -14399.303389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002677 eV added-field ion interaction 7.287105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39996E-01 rms(broyden)= 0.39995E-01 rms(prec ) = 0.43360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 23.1536 7.3271 2.7045 2.7045 2.2741 1.8149 1.8149 1.3868 1.3868 1.2082 1.2082 0.9251 0.9251 0.7098 0.7098 0.7601 0.7156 0.7156 0.5995 0.5995 0.5122 0.5122 0.3960 0.3960 0.1236 0.3731 0.3583 0.3160 0.2994 0.2819 0.2623 0.2623 0.2618 0.2486 0.2407 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93661023 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399788.89651626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57952565 PAW double counting = 62020.08297030 -60399.78258994 entropy T*S EENTRO = 0.00246622 eigenvalues EBANDS = -2623.31124291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04485254 eV energy without entropy = -417.04731876 energy(sigma->0) = -417.04567461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12002 total energy-change (2. order) :-0.6915729E-01 (-0.7532152E-03) number of electron 674.0000015 magnetization 0.2087076 augmentation part 200.1943468 magnetization 0.1235689 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.332181 electrons x Angstroem Tr[quadrupol] -14398.217932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003228 eV added-field ion interaction 6.019868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41949E-01 rms(broyden)= 0.41948E-01 rms(prec ) = 0.48121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 23.3646 7.9760 2.8136 2.8136 2.2517 1.8150 1.8150 1.4014 1.4014 1.2615 1.2615 0.9220 0.9220 0.7098 0.7098 0.7196 0.7196 0.7470 0.6311 0.6311 0.4989 0.4989 0.4743 0.3960 0.3960 0.1236 0.3545 0.3545 0.3087 0.2949 0.2747 0.2625 0.2625 0.2409 0.2484 0.2484 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66882270 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399768.79172608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48160410 PAW double counting = 62020.23018732 -60399.92703944 entropy T*S EENTRO = 0.00225910 eigenvalues EBANDS = -2642.12204168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11400983 eV energy without entropy = -417.11626893 energy(sigma->0) = -417.11476286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.3573710E-01 (-0.2400516E-03) number of electron 674.0000015 magnetization 0.0172283 augmentation part 200.1914951 magnetization -0.0199147 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.330583 electrons x Angstroem Tr[quadrupol] -14398.046137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003197 eV added-field ion interaction 6.977239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34146E-01 rms(broyden)= 0.34146E-01 rms(prec ) = 0.40619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 23.4413 8.1041 2.7734 2.7734 2.4327 1.8146 1.8146 1.3986 1.3986 1.3296 1.3296 0.9254 0.9254 0.7098 0.7098 0.7586 0.7586 0.7092 0.7092 0.5723 0.5723 0.5322 0.5322 0.3961 0.3961 0.1236 0.3889 0.3704 0.3310 0.3171 0.2978 0.2719 0.2627 0.2627 0.2488 0.2406 0.2445 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.62622434 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399765.16417188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44874760 PAW double counting = 62020.72895547 -60400.42085458 entropy T*S EENTRO = 0.00221870 eigenvalues EBANDS = -2646.71479073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14974693 eV energy without entropy = -417.15196563 energy(sigma->0) = -417.15048649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.3711041E-01 (-0.1676755E-03) number of electron 674.0000015 magnetization -0.1155833 augmentation part 200.1834479 magnetization -0.1011475 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.313825 electrons x Angstroem Tr[quadrupol] -14398.211565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002881 eV added-field ion interaction 7.559884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23420E-01 rms(broyden)= 0.23419E-01 rms(prec ) = 0.26833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 23.5838 8.8055 2.8545 2.8545 1.8136 1.8136 2.0243 1.7732 1.7732 1.3171 1.3171 0.9959 0.9959 0.9174 0.9174 0.7098 0.7098 0.7127 0.7127 0.6066 0.6066 0.6089 0.5282 0.5282 0.3960 0.3960 0.1236 0.3648 0.3648 0.3250 0.3085 0.2949 0.2715 0.2625 0.2625 0.2487 0.2409 0.2423 0.2017 0.1933 0.1933 0.1735 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20918473 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399768.56907972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42402891 PAW double counting = 62022.02642745 -60401.72207344 entropy T*S EENTRO = 0.00219316 eigenvalues EBANDS = -2643.90146260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18685734 eV energy without entropy = -417.18905050 energy(sigma->0) = -417.18758839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11612 total energy-change (2. order) :-0.4801938E-01 (-0.2051062E-03) number of electron 674.0000015 magnetization -0.1756663 augmentation part 200.1770602 magnetization -0.1237729 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.296013 electrons x Angstroem Tr[quadrupol] -14398.279111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002563 eV added-field ion interaction 7.130798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18583E-01 rms(broyden)= 0.18583E-01 rms(prec ) = 0.20183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 23.6485 8.5262 2.7477 1.7867 1.7867 2.2184 2.2184 1.9330 1.1025 1.1025 0.9527 0.9527 0.9777 0.7340 0.7340 0.7774 0.5752 0.5752 0.6173 0.4988 0.4988 0.1313 0.3965 0.3671 0.3671 0.1663 0.1698 0.1730 0.3252 0.1937 0.1958 0.2032 0.3103 0.2954 0.2674 0.2674 0.2696 0.2486 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.78041701 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399770.86892727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38234455 PAW double counting = 62021.05318801 -60400.74047743 entropy T*S EENTRO = 0.00215488 eigenvalues EBANDS = -2641.18750063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23487672 eV energy without entropy = -417.23703160 energy(sigma->0) = -417.23559502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.3426789E-01 (-0.1738221E-03) number of electron 674.0000015 magnetization -0.0715762 augmentation part 200.1658836 magnetization -0.0028201 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.268894 electrons x Angstroem Tr[quadrupol] -14399.065653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002115 eV added-field ion interaction 17.709469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13266E-01 rms(broyden)= 0.13264E-01 rms(prec ) = 0.14105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 23.5459 9.5198 2.7824 2.5057 2.5057 1.7913 1.7913 1.4195 1.4195 1.0228 0.9781 0.9781 0.8949 0.8949 0.8233 0.8233 0.6258 0.6258 0.5692 0.5692 0.5130 0.4475 0.1337 0.3707 0.3707 0.3383 0.1663 0.1700 0.1730 0.3203 0.1937 0.1958 0.2032 0.3006 0.2958 0.2666 0.2666 0.2697 0.2485 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.35953582 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399778.40544057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38280569 PAW double counting = 62013.97896787 -60393.59044840 entropy T*S EENTRO = 0.00233536 eigenvalues EBANDS = -2644.34082454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26914461 eV energy without entropy = -417.27147998 energy(sigma->0) = -417.26992307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.4018416E-01 (-0.8338638E-04) number of electron 674.0000015 magnetization 0.0059779 augmentation part 200.1616230 magnetization 0.0453600 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.257659 electrons x Angstroem Tr[quadrupol] -14398.806170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001942 eV added-field ion interaction 12.356954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11026E-01 rms(broyden)= 0.11025E-01 rms(prec ) = 0.14184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 23.4630 10.0002 2.8103 2.5369 2.5369 1.7930 1.7930 1.6331 1.3437 1.3437 1.0408 1.0408 0.8744 0.8744 0.7079 0.7079 0.6444 0.6444 0.5814 0.5814 0.5193 0.4786 0.4254 0.1315 0.3699 0.3699 0.1663 0.1699 0.1732 0.3214 0.3214 0.1939 0.1953 0.2032 0.2976 0.2883 0.2685 0.2685 0.2694 0.2487 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.00719386 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399779.30648723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35065210 PAW double counting = 62012.71616005 -60392.30973032 entropy T*S EENTRO = 0.00227862 eigenvalues EBANDS = -2638.11332001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30932877 eV energy without entropy = -417.31160739 energy(sigma->0) = -417.31008831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.2483874E-01 (-0.3101873E-04) number of electron 674.0000015 magnetization 0.0136105 augmentation part 200.1606309 magnetization 0.0287381 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.250634 electrons x Angstroem Tr[quadrupol] -14399.124524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001838 eV added-field ion interaction 18.750282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12653E-01 rms(broyden)= 0.12653E-01 rms(prec ) = 0.18075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 23.4730 10.4406 2.8697 2.5159 2.5159 1.7912 1.7912 1.8577 1.4160 1.4160 1.0693 1.0693 0.9068 0.9068 0.7125 0.7125 0.7530 0.6350 0.5668 0.5668 0.5940 0.5167 0.4500 0.1322 0.3766 0.3766 0.3378 0.3378 0.1663 0.1699 0.1731 0.1939 0.1953 0.2032 0.3129 0.2914 0.2865 0.2650 0.2650 0.2717 0.2487 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.40062655 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399779.83829337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33018126 PAW double counting = 62011.72560108 -60391.31121358 entropy T*S EENTRO = 0.00228299 eigenvalues EBANDS = -2643.98727659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33416751 eV energy without entropy = -417.33645050 energy(sigma->0) = -417.33492851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.2204522E-01 (-0.1994928E-04) number of electron 674.0000015 magnetization -0.0282491 augmentation part 200.1618409 magnetization -0.0238712 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.244800 electrons x Angstroem Tr[quadrupol] -14398.881153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001753 eV added-field ion interaction 13.201054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10304E-01 rms(broyden)= 0.10304E-01 rms(prec ) = 0.14543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 23.5231 11.0220 2.9591 2.6066 2.6066 1.7883 1.7883 1.6886 1.5833 1.5833 1.0713 1.0713 1.0766 0.9087 0.9087 0.7297 0.7297 0.5627 0.5627 0.6161 0.6161 0.5398 0.5398 0.4209 0.1309 0.3702 0.3702 0.3447 0.3251 0.1662 0.1695 0.1732 0.1937 0.1951 0.2029 0.3066 0.2945 0.2679 0.2679 0.2709 0.2578 0.2488 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.85148355 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399780.38523920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30929704 PAW double counting = 62010.38654615 -60389.97031323 entropy T*S EENTRO = 0.00230972 eigenvalues EBANDS = -2637.89422091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35621273 eV energy without entropy = -417.35852245 energy(sigma->0) = -417.35698264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10592 total energy-change (2. order) :-0.1321092E-01 (-0.1829479E-04) number of electron 674.0000015 magnetization -0.0244258 augmentation part 200.1634727 magnetization -0.0183410 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.233716 electrons x Angstroem Tr[quadrupol] -14398.842517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001598 eV added-field ion interaction 10.511376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87034E-02 rms(broyden)= 0.87032E-02 rms(prec ) = 0.11524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 17.1752 8.3374 2.0124 2.0124 2.5322 2.3882 2.3882 2.0913 1.1713 1.1713 0.8127 0.8127 0.8552 0.8552 0.7529 0.7529 0.6683 0.6364 0.6364 0.4818 0.1061 0.4054 0.4054 0.3739 0.3591 0.1735 0.1685 0.1662 0.1938 0.2007 0.2154 0.3176 0.3176 0.2951 0.2917 0.2719 0.2534 0.2491 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.16196085 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399781.81120034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29627693 PAW double counting = 62009.20747009 -60388.79524929 entropy T*S EENTRO = 0.00241404 eigenvalues EBANDS = -2633.77502009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36942365 eV energy without entropy = -417.37183770 energy(sigma->0) = -417.37022833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8968 total energy-change (2. order) :-0.2290204E-03 (-0.6257411E-05) number of electron 674.0000015 magnetization -0.0115121 augmentation part 200.1647068 magnetization -0.0065749 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.227994 electrons x Angstroem Tr[quadrupol] -14398.860933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001521 eV added-field ion interaction 8.893526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54754E-02 rms(broyden)= 0.54751E-02 rms(prec ) = 0.65841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 17.0948 8.7987 1.9975 1.9975 2.5435 2.5435 2.4928 2.1852 1.1111 1.1111 0.9644 0.9644 0.8070 0.8070 0.9353 0.7293 0.6364 0.6364 0.5961 0.5961 0.4859 0.1051 0.4119 0.3764 0.3764 0.3552 0.1735 0.1686 0.1661 0.1939 0.2008 0.2126 0.3165 0.3165 0.2979 0.2863 0.2718 0.2530 0.2418 0.2418 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.54418766 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399783.44259888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29953739 PAW double counting = 62009.33960018 -60388.93488759 entropy T*S EENTRO = 0.00247423 eigenvalues EBANDS = -2630.52188982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36965267 eV energy without entropy = -417.37212690 energy(sigma->0) = -417.37047742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8491 total energy-change (2. order) :-0.2160632E-02 (-0.5221152E-05) number of electron 674.0000015 magnetization -0.0281257 augmentation part 200.1641850 magnetization -0.0237494 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.223426 electrons x Angstroem Tr[quadrupol] -14399.211140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001460 eV added-field ion interaction 14.714946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31239E-02 rms(broyden)= 0.31237E-02 rms(prec ) = 0.36783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 17.1087 9.0020 2.0124 2.0124 2.8239 2.8239 2.2359 2.2359 1.0967 1.0967 1.1554 1.0247 1.0247 0.8095 0.8095 0.7128 0.6516 0.6516 0.6270 0.6270 0.5063 0.1048 0.4442 0.3938 0.3684 0.3684 0.1735 0.1685 0.1661 0.1937 0.2008 0.2127 0.3234 0.3234 0.3088 0.2963 0.2801 0.2718 0.2530 0.2456 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.36566754 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399784.60679080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29973641 PAW double counting = 62009.57689007 -60389.17495397 entropy T*S EENTRO = 0.00242246 eigenvalues EBANDS = -2635.17870918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37181330 eV energy without entropy = -417.37423577 energy(sigma->0) = -417.37262079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7996 total energy-change (2. order) :-0.1083771E-02 (-0.3776918E-05) number of electron 674.0000015 magnetization -0.0335151 augmentation part 200.1638690 magnetization -0.0245455 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.217373 electrons x Angstroem Tr[quadrupol] -14399.077330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction 10.424892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22790E-02 rms(broyden)= 0.22788E-02 rms(prec ) = 0.26267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 17.1841 9.3364 3.4551 2.0078 2.0078 2.6609 2.1512 2.1512 1.4937 1.1840 1.1840 1.0484 1.0484 0.8323 0.8323 0.7126 0.7126 0.6733 0.6733 0.6119 0.6119 0.4980 0.1035 0.3926 0.3803 0.3803 0.3581 0.1735 0.1685 0.1661 0.1936 0.2009 0.2120 0.3193 0.3193 0.3025 0.2951 0.2767 0.2717 0.2528 0.2450 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.07569189 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399786.01155591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30077522 PAW double counting = 62009.67029054 -60389.27065678 entropy T*S EENTRO = 0.00242750 eigenvalues EBANDS = -2629.48379369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37289708 eV energy without entropy = -417.37532457 energy(sigma->0) = -417.37370624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7361 total energy-change (2. order) :-0.7337495E-03 (-0.2323157E-05) number of electron 674.0000015 magnetization -0.0251619 augmentation part 200.1638710 magnetization -0.0149309 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.214002 electrons x Angstroem Tr[quadrupol] -14399.022439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001340 eV added-field ion interaction 8.347731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19528E-02 rms(broyden)= 0.19525E-02 rms(prec ) = 0.20388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 17.2299 10.1679 3.6089 2.0217 2.0217 2.5876 2.2112 2.2112 1.8348 1.1866 1.1866 1.0801 1.0801 0.8425 0.8425 0.7511 0.7511 0.6632 0.6632 0.6246 0.6246 0.0930 0.4985 0.4200 0.1732 0.1684 0.1662 0.1936 0.2012 0.2097 0.3929 0.3689 0.3689 0.3557 0.3197 0.3197 0.3006 0.2949 0.2745 0.2714 0.2528 0.2446 0.2418 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.99857379 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399786.88711243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30171641 PAW double counting = 62009.75018720 -60389.35125652 entropy T*S EENTRO = 0.00243595 eigenvalues EBANDS = -2626.53209938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37363082 eV energy without entropy = -417.37606678 energy(sigma->0) = -417.37444281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7300 total energy-change (2. order) :-0.7295438E-03 (-0.2097727E-05) number of electron 674.0000015 magnetization -0.0149299 augmentation part 200.1638283 magnetization -0.0069285 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.212633 electrons x Angstroem Tr[quadrupol] -14399.357112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction 14.638499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12868E-02 rms(broyden)= 0.12865E-02 rms(prec ) = 0.13881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 13.8091 7.3268 3.0599 2.4222 2.4222 1.6700 1.6700 2.0509 1.5331 1.2591 0.8891 0.8891 0.9811 0.8927 0.7259 0.7259 0.5916 0.5916 0.5923 0.5704 0.5214 0.0947 0.1661 0.1685 0.1730 0.1935 0.3867 0.3591 0.3591 0.3204 0.3048 0.3048 0.2922 0.2683 0.2745 0.2720 0.2359 0.2439 0.2439 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.28935837 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.22227500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30211494 PAW double counting = 62009.86515387 -60389.46558781 entropy T*S EENTRO = 0.00241389 eigenvalues EBANDS = -2632.48946278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37436037 eV energy without entropy = -417.37677426 energy(sigma->0) = -417.37516500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6932 total energy-change (2. order) :-0.5259811E-03 (-0.1170538E-05) number of electron 674.0000015 magnetization -0.0067514 augmentation part 200.1638083 magnetization -0.0015224 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.211471 electrons x Angstroem Tr[quadrupol] -14399.490814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction 17.082305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86783E-03 rms(broyden)= 0.86742E-03 rms(prec ) = 0.92947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 13.7996 7.9763 3.0829 2.4210 2.4210 2.1462 1.6435 1.6435 1.6598 1.1786 1.1786 0.8958 0.8958 0.8694 0.7215 0.7215 0.6203 0.6203 0.6475 0.5328 0.4897 0.4897 0.0981 0.3821 0.3581 0.3581 0.1661 0.1685 0.1731 0.1935 0.3196 0.3023 0.3023 0.2859 0.2730 0.2713 0.2650 0.2337 0.2461 0.2397 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.73317863 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.43259993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30234541 PAW double counting = 62009.94851453 -60389.54840055 entropy T*S EENTRO = 0.00241679 eigenvalues EBANDS = -2634.72426539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37488635 eV energy without entropy = -417.37730314 energy(sigma->0) = -417.37569195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5852 total energy-change (2. order) :-0.2762354E-03 (-0.5295487E-06) number of electron 674.0000015 magnetization -0.0041621 augmentation part 200.1636742 magnetization -0.0013657 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.210855 electrons x Angstroem Tr[quadrupol] -14399.559026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001301 eV added-field ion interaction 18.290833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55222E-03 rms(broyden)= 0.55164E-03 rms(prec ) = 0.60159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 13.7857 8.2594 3.0252 2.4854 2.4854 1.6266 1.6266 2.1180 1.8101 1.3658 1.3658 0.8670 0.8670 0.8718 0.7574 0.7492 0.7492 0.5990 0.5990 0.5781 0.5781 0.5201 0.1000 0.3868 0.3621 0.3621 0.1661 0.1685 0.1729 0.1935 0.3185 0.3185 0.3047 0.2946 0.2304 0.2754 0.2722 0.2644 0.2580 0.2384 0.2469 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.94171501 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.57973704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30268030 PAW double counting = 62010.06787303 -60389.66753949 entropy T*S EENTRO = 0.00241140 eigenvalues EBANDS = -2635.78648995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37516259 eV energy without entropy = -417.37757398 energy(sigma->0) = -417.37596638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5019 total energy-change (2. order) :-0.2184762E-03 (-0.2889544E-06) number of electron 674.0000015 magnetization -0.0030577 augmentation part 200.1636877 magnetization -0.0014677 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.210277 electrons x Angstroem Tr[quadrupol] -14399.564977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001294 eV added-field ion interaction 18.240686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45322E-03 rms(broyden)= 0.45253E-03 rms(prec ) = 0.50644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 13.7957 8.3100 2.9279 2.5875 2.5875 2.3047 1.6407 1.6407 1.8452 1.4359 1.4359 0.8623 0.8623 0.9206 0.7841 0.7577 0.7577 0.6063 0.6063 0.5916 0.5916 0.5223 0.0996 0.4201 0.3852 0.3557 0.3557 0.1661 0.1685 0.1729 0.1935 0.3197 0.3030 0.3030 0.2932 0.2750 0.2722 0.2665 0.2306 0.2382 0.2498 0.2480 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.89157529 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.73095561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30277722 PAW double counting = 62010.08810814 -60389.68781025 entropy T*S EENTRO = 0.00240974 eigenvalues EBANDS = -2635.58540975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37538106 eV energy without entropy = -417.37779080 energy(sigma->0) = -417.37618431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4184 total energy-change (2. order) :-0.1358552E-03 (-0.1893199E-06) number of electron 674.0000015 magnetization -0.0004268 augmentation part 200.1637437 magnetization 0.0006055 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.209737 electrons x Angstroem Tr[quadrupol] -14399.569880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 18.193794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31779E-03 rms(broyden)= 0.31683E-03 rms(prec ) = 0.36097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 13.7126 8.5138 2.9456 2.9456 2.4184 2.4184 1.6809 1.6809 1.9321 1.4239 1.4239 1.1427 0.8671 0.8671 0.8276 0.7342 0.7342 0.6933 0.6149 0.6149 0.5707 0.5707 0.5266 0.1010 0.3972 0.3776 0.3557 0.3557 0.1661 0.1685 0.1730 0.1935 0.3196 0.3012 0.3012 0.2893 0.2276 0.2742 0.2722 0.2591 0.2363 0.2476 0.2444 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.84468941 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.85177789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30278258 PAW double counting = 62010.05135302 -60389.65107079 entropy T*S EENTRO = 0.00241475 eigenvalues EBANDS = -2635.41783216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37551692 eV energy without entropy = -417.37793167 energy(sigma->0) = -417.37632183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3824 total energy-change (2. order) :-0.9925026E-04 (-0.1390323E-06) number of electron 674.0000015 magnetization -0.0004840 augmentation part 200.1637394 magnetization -0.0000476 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.209475 electrons x Angstroem Tr[quadrupol] -14399.538873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction 17.546130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21228E-03 rms(broyden)= 0.21084E-03 rms(prec ) = 0.26716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 10.4354 7.5190 3.2410 2.8187 2.1450 2.1450 1.6897 1.6897 1.0377 1.0377 1.3374 0.8047 0.8047 0.9225 0.8007 0.8007 0.6867 0.6151 0.6151 0.0860 0.5159 0.5024 0.4319 0.3895 0.3578 0.3754 0.1662 0.1682 0.1933 0.3190 0.3136 0.2998 0.2294 0.2725 0.2741 0.2554 0.2582 0.2369 0.2428 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.19702857 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.89579532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30273975 PAW double counting = 62010.00922110 -60389.60868968 entropy T*S EENTRO = 0.00241337 eigenvalues EBANDS = -2634.72645810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37561617 eV energy without entropy = -417.37802954 energy(sigma->0) = -417.37642062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3221 total energy-change (2. order) :-0.3790726E-04 (-0.6574428E-07) number of electron 674.0000015 magnetization -0.0017527 augmentation part 200.1637032 magnetization -0.0013640 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.209209 electrons x Angstroem Tr[quadrupol] -14399.541251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001280 eV added-field ion interaction 17.523853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28256E-03 rms(broyden)= 0.28149E-03 rms(prec ) = 0.38912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 10.4081 7.5629 3.7998 2.6390 2.2440 2.2440 1.5499 1.5499 1.5394 1.0375 1.0375 0.8052 0.8052 0.9867 0.9101 0.8003 0.6837 0.6376 0.6376 0.6106 0.0799 0.5125 0.4310 0.1662 0.1683 0.3951 0.1933 0.3794 0.3681 0.3545 0.3169 0.3149 0.2998 0.2298 0.2725 0.2741 0.2550 0.2582 0.2365 0.2411 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.17475513 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399787.96913945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30288377 PAW double counting = 62010.00329243 -60389.60267846 entropy T*S EENTRO = 0.00241343 eigenvalues EBANDS = -2634.63110508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37565407 eV energy without entropy = -417.37806751 energy(sigma->0) = -417.37645855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3107 total energy-change (2. order) :-0.4101548E-04 (-0.4932540E-07) number of electron 674.0000015 magnetization -0.0021873 augmentation part 200.1637091 magnetization -0.0015302 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.208975 electrons x Angstroem Tr[quadrupol] -14399.543760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001278 eV added-field ion interaction 17.504243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22145E-03 rms(broyden)= 0.22008E-03 rms(prec ) = 0.28777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 10.4184 7.5696 3.9652 2.5800 2.2518 2.2518 1.6697 1.6697 1.5749 1.0345 1.0345 1.1072 0.8035 0.8035 0.9069 0.8038 0.7110 0.7110 0.6251 0.6251 0.0854 0.5118 0.4364 0.4364 0.1662 0.1683 0.3873 0.1932 0.3566 0.3699 0.3321 0.2210 0.3160 0.3026 0.2342 0.2411 0.2428 0.2553 0.2553 0.2852 0.2727 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.15514770 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399788.03096963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30292090 PAW double counting = 62009.98625086 -60389.58570169 entropy T*S EENTRO = 0.00241255 eigenvalues EBANDS = -2634.54967993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37569509 eV energy without entropy = -417.37810764 energy(sigma->0) = -417.37649927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2756 total energy-change (2. order) :-0.2761088E-04 (-0.2398916E-07) number of electron 674.0000015 magnetization -0.0025406 augmentation part 200.1637062 magnetization -0.0017921 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.208825 electrons x Angstroem Tr[quadrupol] -14399.545021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction 17.491612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17383E-03 rms(broyden)= 0.17209E-03 rms(prec ) = 0.21804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 10.4261 7.5582 4.2314 2.5559 2.3350 2.2037 1.7833 1.7833 1.6114 1.0265 1.0265 1.1442 0.8112 0.8112 0.9115 0.8226 0.7465 0.7022 0.6099 0.6099 0.5340 0.0889 0.4954 0.4179 0.4179 0.1661 0.1684 0.3847 0.3590 0.3698 0.1932 0.1984 0.3225 0.3068 0.3025 0.2291 0.2366 0.2423 0.2461 0.2564 0.2588 0.2729 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.14251814 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399788.06811915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30296137 PAW double counting = 62009.98168381 -60389.58121588 entropy T*S EENTRO = 0.00241553 eigenvalues EBANDS = -2634.49989069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37572270 eV energy without entropy = -417.37813823 energy(sigma->0) = -417.37652788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2841 total energy-change (2. order) :-0.2023360E-04 (-0.2412226E-07) number of electron 674.0000015 magnetization -0.0022326 augmentation part 200.1637086 magnetization -0.0014374 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.208737 electrons x Angstroem Tr[quadrupol] -14399.514307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction 16.861502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11447E-03 rms(broyden)= 0.11181E-03 rms(prec ) = 0.12407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 10.4323 7.5592 4.6366 2.7498 2.2793 2.2793 1.8566 1.8566 1.6580 1.0328 1.0328 1.1551 0.7978 0.7978 0.9022 0.8501 0.7566 0.6958 0.6958 0.6792 0.6792 0.0898 0.5066 0.4437 0.4437 0.3972 0.3889 0.3604 0.1661 0.1683 0.1779 0.1932 0.3324 0.3212 0.3024 0.3090 0.2284 0.2740 0.2729 0.2359 0.2594 0.2563 0.2417 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.51240994 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399788.09615212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30299422 PAW double counting = 62009.97300930 -60389.57259275 entropy T*S EENTRO = 0.00241294 eigenvalues EBANDS = -2633.84174862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37574293 eV energy without entropy = -417.37815587 energy(sigma->0) = -417.37654725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2627 total energy-change (2. order) :-0.1005240E-04 (-0.1738668E-07) number of electron 674.0000015 magnetization -0.0007452 augmentation part 200.1637024 magnetization -0.0000735 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.208628 electrons x Angstroem Tr[quadrupol] -14399.515224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001273 eV added-field ion interaction 16.852660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91401E-04 rms(broyden)= 0.88050E-04 rms(prec ) = 0.91994E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 9.9539 5.4606 4.5689 3.0307 2.0414 2.0414 1.7546 1.7546 1.2578 1.2578 1.0472 0.8323 0.8323 0.6645 0.6645 0.7585 0.7432 0.7063 0.0678 0.5157 0.5157 0.4676 0.4052 0.3956 0.1658 0.1688 0.1758 0.3658 0.3353 0.3353 0.2157 0.3229 0.3045 0.2879 0.2721 0.2721 0.2346 0.2480 0.2402 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.50356875 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399788.12611349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30305277 PAW double counting = 62009.96191570 -60389.56149668 entropy T*S EENTRO = 0.00241405 eigenvalues EBANDS = -2633.80301825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37575299 eV energy without entropy = -417.37816704 energy(sigma->0) = -417.37655767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2612 total energy-change (2. order) :-0.1050132E-05 (-0.1886410E-07) number of electron 674.0000015 magnetization -0.0007452 augmentation part 200.1637024 magnetization -0.0000735 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.208548 electrons x Angstroem Tr[quadrupol] -14399.484476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction 16.223956 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.87486631 Ewald energy TEWEN = 349956.39329084 -Hartree energ DENC = -399788.15710013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30315055 PAW double counting = 62009.95972075 -60389.55928766 entropy T*S EENTRO = 0.00241320 eigenvalues EBANDS = -2633.14344122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37575404 eV energy without entropy = -417.37816724 energy(sigma->0) = -417.37655844 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0152 2 -74.0140 3 -74.0162 4 -74.0121 5 -74.0095 6 -73.9944 7 -74.0124 8 -74.0094 9 -73.9958 10 -74.0101 11 -74.0127 12 -74.0114 13 -73.9953 14 -74.0093 15 -74.0095 16 -73.9937 17 -74.5226 18 -74.5152 19 -74.5234 20 -74.5074 21 -74.5209 22 -74.5082 23 -74.5166 24 -74.4869 25 -74.5214 26 -74.5241 27 -74.5092 28 -74.4935 29 -74.5363 30 -74.5311 31 -74.4894 32 -74.5320 33 -74.4913 34 -74.4838 35 -74.5049 36 -74.4949 37 -74.4921 38 -74.4976 39 -74.4983 40 -74.4919 41 -74.4923 42 -74.5010 43 -74.4983 44 -74.4975 45 -74.4956 46 -74.5016 47 -74.4975 48 -74.4897 49 -74.0322 50 -73.9659 51 -74.3027 52 -73.9737 53 -73.9679 54 -73.9882 55 -73.9626 56 -74.0036 57 -73.9673 58 -73.9680 59 -73.9842 60 -73.9978 61 -73.9972 62 -73.9817 63 -74.0044 64 -73.9967 65 -41.4873 66 -41.2840 67 -40.0856 68 -40.8103 69 -78.1310 70 -77.3280 71 -75.8089 72 -75.9842 73 -94.2430 E-fermi : -0.3275 XC(G=0): -5.1565 alpha+bet : -5.3597 Fermi energy: -0.3275249316 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0539 1.00000 2 -22.4373 1.00000 3 -21.6796 1.00000 4 -20.3101 1.00000 5 -10.4532 1.00000 6 -10.1827 1.00000 7 -9.9545 1.00000 8 -9.7146 1.00000 9 -8.5975 1.00000 10 -8.1244 1.00000 11 -8.1193 1.00000 12 -8.1186 1.00000 13 -8.1152 1.00000 14 -8.1084 1.00000 15 -8.1077 1.00000 16 -7.7267 1.00000 17 -7.4679 1.00000 18 -7.4214 1.00000 19 -7.2090 1.00000 20 -7.1843 1.00000 21 -7.1803 1.00000 22 -7.1173 1.00000 23 -7.0414 1.00000 24 -7.0379 1.00000 25 -7.0370 1.00000 26 -7.0279 1.00000 27 -7.0259 1.00000 28 -7.0247 1.00000 29 -7.0228 1.00000 30 -7.0214 1.00000 31 -6.8478 1.00000 32 -6.5794 1.00000 33 -6.5762 1.00000 34 -6.5685 1.00000 35 -6.2852 1.00000 36 -6.2780 1.00000 37 -6.2774 1.00000 38 -6.2740 1.00000 39 -6.2731 1.00000 40 -6.2719 1.00000 41 -6.2709 1.00000 42 -6.2671 1.00000 43 -6.2669 1.00000 44 -6.2652 1.00000 45 -6.2643 1.00000 46 -6.2629 1.00000 47 -6.2604 1.00000 48 -6.2599 1.00000 49 -6.2557 1.00000 50 -6.1813 1.00000 51 -6.1735 1.00000 52 -6.1709 1.00000 53 -6.1421 1.00000 54 -6.1268 1.00000 55 -6.1163 1.00000 56 -6.1119 1.00000 57 -6.1085 1.00000 58 -6.1053 1.00000 59 -6.0673 1.00000 60 -6.0435 1.00000 61 -5.9331 1.00000 62 -5.9151 1.00000 63 -5.9108 1.00000 64 -5.9097 1.00000 65 -5.9052 1.00000 66 -5.8966 1.00000 67 -5.8190 1.00000 68 -5.7928 1.00000 69 -5.7898 1.00000 70 -5.7862 1.00000 71 -5.7840 1.00000 72 -5.7827 1.00000 73 -5.7290 1.00000 74 -5.4456 1.00000 75 -5.4384 1.00000 76 -5.4361 1.00000 77 -5.4348 1.00000 78 -5.4334 1.00000 79 -5.4308 1.00000 80 -5.3718 1.00000 81 -5.3497 1.00000 82 -5.3448 1.00000 83 -5.2903 1.00000 84 -5.2832 1.00000 85 -5.2797 1.00000 86 -5.2796 1.00000 87 -5.2788 1.00000 88 -5.2579 1.00000 89 -5.2441 1.00000 90 -5.2433 1.00000 91 -5.2391 1.00000 92 -5.2362 1.00000 93 -5.2317 1.00000 94 -5.2288 1.00000 95 -4.9592 1.00000 96 -4.8465 1.00000 97 -4.8345 1.00000 98 -4.8317 1.00000 99 -4.8279 1.00000 100 -4.8226 1.00000 101 -4.7986 1.00000 102 -4.7800 1.00000 103 -4.7788 1.00000 104 -4.7734 1.00000 105 -4.7716 1.00000 106 -4.7687 1.00000 107 -4.7681 1.00000 108 -4.7660 1.00000 109 -4.7618 1.00000 110 -4.7616 1.00000 111 -4.7582 1.00000 112 -4.7536 1.00000 113 -4.7114 1.00000 114 -4.6330 1.00000 115 -4.6279 1.00000 116 -4.6240 1.00000 117 -4.6213 1.00000 118 -4.6196 1.00000 119 -4.5543 1.00000 120 -4.3544 1.00000 121 -4.3436 1.00000 122 -4.3417 1.00000 123 -4.3382 1.00000 124 -4.3323 1.00000 125 -4.3312 1.00000 126 -4.3277 1.00000 127 -4.3249 1.00000 128 -4.3108 1.00000 129 -4.2534 1.00000 130 -4.2403 1.00000 131 -4.2338 1.00000 132 -4.2191 1.00000 133 -4.1891 1.00000 134 -4.1832 1.00000 135 -4.1743 1.00000 136 -4.1720 1.00000 137 -4.1689 1.00000 138 -4.1670 1.00000 139 -4.1337 1.00000 140 -4.0322 1.00000 141 -4.0250 1.00000 142 -4.0204 1.00000 143 -4.0177 1.00000 144 -4.0155 1.00000 145 -4.0112 1.00000 146 -4.0073 1.00000 147 -4.0030 1.00000 148 -3.9867 1.00000 149 -3.8996 1.00000 150 -3.8976 1.00000 151 -3.8005 1.00000 152 -3.7968 1.00000 153 -3.7925 1.00000 154 -3.7904 1.00000 155 -3.7861 1.00000 156 -3.7698 1.00000 157 -3.7178 1.00000 158 -3.7107 1.00000 159 -3.7071 1.00000 160 -3.5611 1.00000 161 -3.5464 1.00000 162 -3.5458 1.00000 163 -3.5432 1.00000 164 -3.5407 1.00000 165 -3.5320 1.00000 166 -3.4686 1.00000 167 -3.4563 1.00000 168 -3.4499 1.00000 169 -3.4475 1.00000 170 -3.4373 1.00000 171 -3.4319 1.00000 172 -3.4279 1.00000 173 -3.4257 1.00000 174 -3.3824 1.00000 175 -3.3787 1.00000 176 -3.3672 1.00000 177 -3.3594 1.00000 178 -3.3549 1.00000 179 -3.3532 1.00000 180 -3.3505 1.00000 181 -3.3497 1.00000 182 -3.3470 1.00000 183 -3.3449 1.00000 184 -3.3443 1.00000 185 -3.3437 1.00000 186 -3.3409 1.00000 187 -3.3365 1.00000 188 -3.3342 1.00000 189 -3.3295 1.00000 190 -3.3295 1.00000 191 -3.3264 1.00000 192 -3.3236 1.00000 193 -3.3085 1.00000 194 -3.2152 1.00000 195 -3.2105 1.00000 196 -3.2038 1.00000 197 -3.2016 1.00000 198 -3.1968 1.00000 199 -3.1956 1.00000 200 -3.1642 1.00000 201 -3.1498 1.00000 202 -3.1479 1.00000 203 -3.1363 1.00000 204 -3.1292 1.00000 205 -3.1259 1.00000 206 -3.0938 1.00000 207 -3.0926 1.00000 208 -3.0532 1.00000 209 -3.0511 1.00000 210 -3.0450 1.00000 211 -3.0261 1.00000 212 -3.0244 1.00000 213 -3.0205 1.00000 214 -3.0045 1.00000 215 -2.9806 1.00000 216 -2.9319 1.00000 217 -2.6500 1.00000 218 -2.6488 1.00000 219 -2.6434 1.00000 220 -2.6420 1.00000 221 -2.6415 1.00000 222 -2.6384 1.00000 223 -2.6327 1.00000 224 -2.5669 1.00000 225 -2.5651 1.00000 226 -2.5624 1.00000 227 -2.5598 1.00000 228 -2.5593 1.00000 229 -2.5557 1.00000 230 -2.5341 1.00000 231 -2.5304 1.00000 232 -2.5256 1.00000 233 -2.4595 1.00000 234 -2.4500 1.00000 235 -2.4250 1.00000 236 -2.3804 1.00000 237 -2.3760 1.00000 238 -2.3696 1.00000 239 -2.3683 1.00000 240 -2.3656 1.00000 241 -2.3558 1.00000 242 -2.2878 1.00000 243 -2.2718 1.00000 244 -2.2674 1.00000 245 -2.2631 1.00000 246 -2.2606 1.00000 247 -2.1679 1.00000 248 -2.0032 1.00000 249 -1.9957 1.00000 250 -1.9927 1.00000 251 -1.9740 1.00000 252 -1.9731 1.00000 253 -1.9715 1.00000 254 -1.9285 1.00000 255 -1.9134 1.00000 256 -1.9081 1.00000 257 -1.8968 1.00000 258 -1.8841 1.00000 259 -1.8802 1.00000 260 -1.8786 1.00000 261 -1.8773 1.00000 262 -1.8503 1.00000 263 -1.8481 1.00000 264 -1.8465 1.00000 265 -1.8443 1.00000 266 -1.8425 1.00000 267 -1.8378 1.00000 268 -1.7641 1.00000 269 -1.6992 1.00000 270 -1.6909 1.00000 271 -1.6895 1.00000 272 -1.6756 1.00000 273 -1.6592 1.00000 274 -1.6573 1.00000 275 -1.6176 1.00000 276 -1.6071 1.00000 277 -1.6019 1.00000 278 -1.5983 1.00000 279 -1.5810 1.00000 280 -1.5626 1.00000 281 -1.5545 1.00000 282 -1.5479 1.00000 283 -1.5441 1.00000 284 -1.5405 1.00000 285 -1.5391 1.00000 286 -1.5325 1.00000 287 -1.5078 1.00000 288 -1.4081 1.00000 289 -1.4077 1.00000 290 -1.3943 1.00000 291 -1.3920 1.00000 292 -1.3881 1.00000 293 -1.3864 1.00000 294 -1.3628 1.00000 295 -1.2933 1.00000 296 -1.2891 1.00000 297 -1.2769 1.00000 298 -1.0995 1.00000 299 -1.0942 1.00000 300 -1.0694 1.00000 301 -0.8998 1.00000 302 -0.8910 1.00000 303 -0.8700 1.00000 304 -0.8642 1.00000 305 -0.8616 1.00000 306 -0.8582 1.00000 307 -0.8145 1.00000 308 -0.8122 1.00000 309 -0.7817 1.00000 310 -0.6743 1.00000 311 -0.6679 1.00000 312 -0.6641 1.00000 313 -0.6586 1.00000 314 -0.6560 1.00000 315 -0.5910 1.00000 316 -0.5619 1.00000 317 -0.5524 1.00000 318 -0.4905 1.00002 319 -0.4664 1.00031 320 -0.4643 1.00038 321 -0.4569 1.00078 322 -0.3596 0.93801 323 -0.3494 0.83390 324 -0.3051 0.15941 325 -0.3021 0.12507 326 -0.2882 0.01345 327 -0.2869 0.00659 328 -0.2855 0.00010 329 -0.2830 -0.00974 330 -0.2829 -0.01009 331 -0.2794 -0.02085 332 -0.2768 -0.02660 333 -0.2762 -0.02759 334 -0.2748 -0.02990 335 -0.2563 -0.03082 336 -0.2404 -0.01676 337 -0.2376 -0.01447 338 -0.2349 -0.01251 339 -0.0857 -0.00000 340 -0.0815 -0.00000 341 -0.0693 -0.00000 342 -0.0615 -0.00000 343 -0.0593 -0.00000 344 -0.0566 -0.00000 345 -0.0528 -0.00000 346 -0.0526 -0.00000 347 -0.0350 -0.00000 348 -0.0336 -0.00000 349 -0.0293 -0.00000 350 -0.0257 -0.00000 351 -0.0231 -0.00000 352 -0.0206 -0.00000 353 0.1127 -0.00000 354 0.2363 -0.00000 355 0.2389 -0.00000 356 0.2440 -0.00000 357 0.2640 -0.00000 358 0.2654 -0.00000 359 0.2751 -0.00000 360 0.3752 -0.00000 361 0.6095 -0.00000 362 0.6137 -0.00000 363 0.6661 -0.00000 364 1.7240 0.00000 365 1.7255 0.00000 366 1.7273 0.00000 367 1.7296 0.00000 368 1.7308 0.00000 369 1.7313 0.00000 370 1.9140 0.00000 371 2.0110 0.00000 372 2.0378 0.00000 373 2.0482 0.00000 374 2.0616 0.00000 375 2.0651 0.00000 376 2.0735 0.00000 377 2.0788 0.00000 378 2.1655 0.00000 379 2.2419 0.00000 380 2.2459 0.00000 381 2.2530 0.00000 382 2.2627 0.00000 383 2.2693 0.00000 384 2.2835 0.00000 385 2.3282 0.00000 386 2.3978 0.00000 387 2.4077 0.00000 388 2.4413 0.00000 389 2.7419 0.00000 390 2.7483 0.00000 391 2.7542 0.00000 392 3.3500 0.00000 393 3.3740 0.00000 394 3.3784 0.00000 395 3.3861 0.00000 396 3.4011 0.00000 397 3.4865 0.00000 398 4.0776 0.00000 399 4.1791 0.00000 400 4.2571 0.00000 401 4.3571 0.00000 402 4.3819 0.00000 403 4.4494 0.00000 404 4.6527 0.00000 405 5.1125 0.00000 406 5.1791 0.00000 407 5.2004 0.00000 408 5.2160 0.00000 409 5.2414 0.00000 410 5.2575 0.00000 411 5.2661 0.00000 412 5.3388 0.00000 413 5.4474 0.00000 414 5.5921 0.00000 415 5.6298 0.00000 416 5.6887 0.00000 417 5.7359 0.00000 418 5.7662 0.00000 419 5.7894 0.00000 420 5.9163 0.00000 421 5.9485 0.00000 422 6.0225 0.00000 423 6.0781 0.00000 424 6.2009 0.00000 425 6.2469 0.00000 426 6.2894 0.00000 427 6.3137 0.00000 428 6.3584 0.00000 429 6.3814 0.00000 430 6.5248 0.00000 431 6.6913 0.00000 432 6.7876 0.00000 433 6.7974 0.00000 434 6.8451 0.00000 435 6.8764 0.00000 436 6.9330 0.00000 437 7.0133 0.00000 438 7.0430 0.00000 439 7.0522 0.00000 440 7.0576 0.00000 441 7.1008 0.00000 442 7.1595 0.00000 443 7.2300 0.00000 444 7.2656 0.00000 445 7.3393 0.00000 446 7.3886 0.00000 447 7.4342 0.00000 448 7.4824 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0537 1.00000 2 -22.4372 1.00000 3 -21.6794 1.00000 4 -20.3100 1.00000 5 -10.4530 1.00000 6 -10.1826 1.00000 7 -9.7204 1.00000 8 -9.7051 1.00000 9 -9.0314 1.00000 10 -8.4237 1.00000 11 -8.4204 1.00000 12 -8.3580 1.00000 13 -7.7678 1.00000 14 -7.6771 1.00000 15 -7.5320 1.00000 16 -7.5295 1.00000 17 -7.4012 1.00000 18 -7.2306 1.00000 19 -7.2184 1.00000 20 -7.1949 1.00000 21 -7.1893 1.00000 22 -7.1865 1.00000 23 -7.0324 1.00000 24 -7.0135 1.00000 25 -6.9603 1.00000 26 -6.9260 1.00000 27 -6.8547 1.00000 28 -6.8508 1.00000 29 -6.8103 1.00000 30 -6.7904 1.00000 31 -6.7823 1.00000 32 -6.6874 1.00000 33 -6.6753 1.00000 34 -6.6440 1.00000 35 -6.5736 1.00000 36 -6.5683 1.00000 37 -6.5531 1.00000 38 -6.4648 1.00000 39 -6.4528 1.00000 40 -6.4488 1.00000 41 -6.4299 1.00000 42 -6.4248 1.00000 43 -6.3244 1.00000 44 -6.3188 1.00000 45 -6.3020 1.00000 46 -6.2654 1.00000 47 -6.2099 1.00000 48 -6.2077 1.00000 49 -6.1538 1.00000 50 -6.1456 1.00000 51 -6.1298 1.00000 52 -6.1149 1.00000 53 -6.1012 1.00000 54 -6.0946 1.00000 55 -6.0896 1.00000 56 -6.0649 1.00000 57 -6.0608 1.00000 58 -6.0557 1.00000 59 -6.0516 1.00000 60 -6.0432 1.00000 61 -6.0398 1.00000 62 -6.0363 1.00000 63 -6.0346 1.00000 64 -6.0121 1.00000 65 -5.9579 1.00000 66 -5.9536 1.00000 67 -5.8905 1.00000 68 -5.8792 1.00000 69 -5.8403 1.00000 70 -5.8151 1.00000 71 -5.7832 1.00000 72 -5.7519 1.00000 73 -5.7077 1.00000 74 -5.6995 1.00000 75 -5.6985 1.00000 76 -5.6502 1.00000 77 -5.6238 1.00000 78 -5.6169 1.00000 79 -5.5023 1.00000 80 -5.4991 1.00000 81 -5.3929 1.00000 82 -5.3861 1.00000 83 -5.3356 1.00000 84 -5.3288 1.00000 85 -5.3005 1.00000 86 -5.2788 1.00000 87 -5.2657 1.00000 88 -5.1772 1.00000 89 -5.1724 1.00000 90 -5.1593 1.00000 91 -5.1543 1.00000 92 -5.1198 1.00000 93 -5.1001 1.00000 94 -5.0941 1.00000 95 -5.0836 1.00000 96 -5.0464 1.00000 97 -4.9952 1.00000 98 -4.9835 1.00000 99 -4.9514 1.00000 100 -4.9230 1.00000 101 -4.8947 1.00000 102 -4.8807 1.00000 103 -4.8681 1.00000 104 -4.8451 1.00000 105 -4.8367 1.00000 106 -4.8186 1.00000 107 -4.8073 1.00000 108 -4.7730 1.00000 109 -4.7196 1.00000 110 -4.7100 1.00000 111 -4.6888 1.00000 112 -4.6668 1.00000 113 -4.6526 1.00000 114 -4.6386 1.00000 115 -4.5997 1.00000 116 -4.5871 1.00000 117 -4.5546 1.00000 118 -4.4623 1.00000 119 -4.4589 1.00000 120 -4.4353 1.00000 121 -4.4208 1.00000 122 -4.4114 1.00000 123 -4.3442 1.00000 124 -4.3382 1.00000 125 -4.2855 1.00000 126 -4.2541 1.00000 127 -4.2515 1.00000 128 -4.2483 1.00000 129 -4.2420 1.00000 130 -4.2230 1.00000 131 -4.1972 1.00000 132 -4.1516 1.00000 133 -4.1466 1.00000 134 -4.1448 1.00000 135 -4.1352 1.00000 136 -4.1244 1.00000 137 -4.0917 1.00000 138 -4.0864 1.00000 139 -4.0736 1.00000 140 -4.0535 1.00000 141 -4.0488 1.00000 142 -4.0202 1.00000 143 -4.0176 1.00000 144 -3.9874 1.00000 145 -3.9615 1.00000 146 -3.9395 1.00000 147 -3.8645 1.00000 148 -3.8528 1.00000 149 -3.8444 1.00000 150 -3.8397 1.00000 151 -3.8303 1.00000 152 -3.8279 1.00000 153 -3.8046 1.00000 154 -3.7655 1.00000 155 -3.7596 1.00000 156 -3.7339 1.00000 157 -3.7137 1.00000 158 -3.7082 1.00000 159 -3.6947 1.00000 160 -3.6873 1.00000 161 -3.6511 1.00000 162 -3.6447 1.00000 163 -3.6406 1.00000 164 -3.6293 1.00000 165 -3.6257 1.00000 166 -3.6137 1.00000 167 -3.5881 1.00000 168 -3.5805 1.00000 169 -3.5776 1.00000 170 -3.5301 1.00000 171 -3.5234 1.00000 172 -3.5063 1.00000 173 -3.4950 1.00000 174 -3.4890 1.00000 175 -3.4796 1.00000 176 -3.4591 1.00000 177 -3.4535 1.00000 178 -3.4448 1.00000 179 -3.4371 1.00000 180 -3.4319 1.00000 181 -3.3790 1.00000 182 -3.3672 1.00000 183 -3.3447 1.00000 184 -3.3340 1.00000 185 -3.3236 1.00000 186 -3.3159 1.00000 187 -3.3069 1.00000 188 -3.3001 1.00000 189 -3.2882 1.00000 190 -3.2855 1.00000 191 -3.2782 1.00000 192 -3.2699 1.00000 193 -3.2530 1.00000 194 -3.2510 1.00000 195 -3.2357 1.00000 196 -3.2230 1.00000 197 -3.1939 1.00000 198 -3.1753 1.00000 199 -3.1332 1.00000 200 -3.0939 1.00000 201 -3.0737 1.00000 202 -3.0552 1.00000 203 -2.9962 1.00000 204 -2.9887 1.00000 205 -2.9777 1.00000 206 -2.9716 1.00000 207 -2.9623 1.00000 208 -2.9477 1.00000 209 -2.8759 1.00000 210 -2.8569 1.00000 211 -2.8554 1.00000 212 -2.8489 1.00000 213 -2.8420 1.00000 214 -2.7048 1.00000 215 -2.6967 1.00000 216 -2.6902 1.00000 217 -2.6834 1.00000 218 -2.6644 1.00000 219 -2.6505 1.00000 220 -2.6428 1.00000 221 -2.5324 1.00000 222 -2.5234 1.00000 223 -2.5186 1.00000 224 -2.5144 1.00000 225 -2.5077 1.00000 226 -2.5038 1.00000 227 -2.5000 1.00000 228 -2.4938 1.00000 229 -2.4932 1.00000 230 -2.4870 1.00000 231 -2.4788 1.00000 232 -2.4539 1.00000 233 -2.4258 1.00000 234 -2.4186 1.00000 235 -2.4066 1.00000 236 -2.3999 1.00000 237 -2.3201 1.00000 238 -2.3134 1.00000 239 -2.3042 1.00000 240 -2.2953 1.00000 241 -2.2613 1.00000 242 -2.2383 1.00000 243 -2.2338 1.00000 244 -2.1763 1.00000 245 -2.1285 1.00000 246 -2.1060 1.00000 247 -2.1028 1.00000 248 -2.0674 1.00000 249 -2.0525 1.00000 250 -2.0339 1.00000 251 -2.0290 1.00000 252 -1.9403 1.00000 253 -1.9327 1.00000 254 -1.9232 1.00000 255 -1.9103 1.00000 256 -1.8539 1.00000 257 -1.8464 1.00000 258 -1.8004 1.00000 259 -1.7349 1.00000 260 -1.7298 1.00000 261 -1.7224 1.00000 262 -1.7131 1.00000 263 -1.7045 1.00000 264 -1.6934 1.00000 265 -1.6854 1.00000 266 -1.6533 1.00000 267 -1.6296 1.00000 268 -1.5579 1.00000 269 -1.5464 1.00000 270 -1.5342 1.00000 271 -1.5320 1.00000 272 -1.5227 1.00000 273 -1.5141 1.00000 274 -1.4724 1.00000 275 -1.4655 1.00000 276 -1.4460 1.00000 277 -1.4388 1.00000 278 -1.4354 1.00000 279 -1.4303 1.00000 280 -1.4266 1.00000 281 -1.4061 1.00000 282 -1.3946 1.00000 283 -1.3860 1.00000 284 -1.3653 1.00000 285 -1.3410 1.00000 286 -1.3291 1.00000 287 -1.3151 1.00000 288 -1.2778 1.00000 289 -1.2618 1.00000 290 -1.2428 1.00000 291 -1.2385 1.00000 292 -1.1870 1.00000 293 -1.1791 1.00000 294 -1.1746 1.00000 295 -1.1734 1.00000 296 -1.1494 1.00000 297 -1.1172 1.00000 298 -1.0169 1.00000 299 -1.0031 1.00000 300 -0.9810 1.00000 301 -0.9661 1.00000 302 -0.9539 1.00000 303 -0.9481 1.00000 304 -0.9287 1.00000 305 -0.9038 1.00000 306 -0.8835 1.00000 307 -0.8444 1.00000 308 -0.8384 1.00000 309 -0.8183 1.00000 310 -0.7760 1.00000 311 -0.7659 1.00000 312 -0.7639 1.00000 313 -0.7415 1.00000 314 -0.7141 1.00000 315 -0.6963 1.00000 316 -0.6936 1.00000 317 -0.6490 1.00000 318 -0.6434 1.00000 319 -0.6353 1.00000 320 -0.6294 1.00000 321 -0.5849 1.00000 322 -0.5792 1.00000 323 -0.5469 1.00000 324 -0.5358 1.00000 325 -0.5177 1.00000 326 -0.5128 1.00000 327 -0.5090 1.00000 328 -0.5041 1.00000 329 -0.4957 1.00001 330 -0.4678 1.00027 331 -0.4639 1.00039 332 -0.4559 1.00085 333 -0.4538 1.00103 334 -0.4360 1.00444 335 -0.4327 1.00564 336 -0.3846 1.03426 337 -0.3478 0.81351 338 -0.3245 0.44948 339 -0.3156 0.30447 340 -0.3031 0.13684 341 -0.2636 -0.03503 342 -0.2590 -0.03279 343 -0.2526 -0.02771 344 -0.2518 -0.02699 345 -0.2420 -0.01813 346 -0.2386 -0.01529 347 -0.2207 -0.00502 348 -0.2197 -0.00467 349 -0.0951 -0.00000 350 -0.0683 -0.00000 351 -0.0610 -0.00000 352 -0.0224 -0.00000 353 -0.0133 -0.00000 354 0.0023 -0.00000 355 0.0094 -0.00000 356 0.0163 -0.00000 357 0.2123 -0.00000 358 0.3219 -0.00000 359 0.3386 -0.00000 360 0.3412 -0.00000 361 0.4504 -0.00000 362 0.4977 -0.00000 363 0.5121 -0.00000 364 0.5207 -0.00000 365 0.6210 -0.00000 366 1.1593 0.00000 367 1.2687 0.00000 368 1.2766 0.00000 369 1.3489 0.00000 370 1.4609 0.00000 371 1.5549 0.00000 372 1.6040 0.00000 373 1.6438 0.00000 374 1.6460 0.00000 375 1.7407 0.00000 376 1.8459 0.00000 377 1.9656 0.00000 378 1.9782 0.00000 379 2.1426 0.00000 380 2.1490 0.00000 381 2.1844 0.00000 382 2.6319 0.00000 383 2.6522 0.00000 384 2.6696 0.00000 385 2.7029 0.00000 386 2.8528 0.00000 387 2.9798 0.00000 388 3.1884 0.00000 389 3.1901 0.00000 390 3.2288 0.00000 391 3.2526 0.00000 392 3.6598 0.00000 393 3.6990 0.00000 394 3.7840 0.00000 395 3.8509 0.00000 396 3.9241 0.00000 397 3.9687 0.00000 398 3.9964 0.00000 399 4.1132 0.00000 400 4.1337 0.00000 401 4.5729 0.00000 402 4.8965 0.00000 403 4.9224 0.00000 404 4.9409 0.00000 405 5.0830 0.00000 406 5.1229 0.00000 407 5.1565 0.00000 408 5.2464 0.00000 409 5.3089 0.00000 410 5.3407 0.00000 411 5.3537 0.00000 412 5.4227 0.00000 413 5.5938 0.00000 414 5.6314 0.00000 415 5.6657 0.00000 416 5.7172 0.00000 417 5.8056 0.00000 418 5.8232 0.00000 419 5.8442 0.00000 420 5.8581 0.00000 421 5.8626 0.00000 422 5.8735 0.00000 423 5.9166 0.00000 424 5.9479 0.00000 425 5.9942 0.00000 426 6.0674 0.00000 427 6.1996 0.00000 428 6.2348 0.00000 429 6.3937 0.00000 430 6.4232 0.00000 431 6.4544 0.00000 432 6.5239 0.00000 433 6.5961 0.00000 434 6.6047 0.00000 435 6.6296 0.00000 436 6.6627 0.00000 437 6.6715 0.00000 438 6.7021 0.00000 439 6.7587 0.00000 440 6.7885 0.00000 441 6.8082 0.00000 442 6.8377 0.00000 443 6.8835 0.00000 444 6.9405 0.00000 445 7.0349 0.00000 446 7.1393 0.00000 447 7.2023 0.00000 448 7.2924 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0538 1.00000 2 -22.4372 1.00000 3 -21.6794 1.00000 4 -20.3101 1.00000 5 -10.4531 1.00000 6 -10.1825 1.00000 7 -9.7184 1.00000 8 -9.7069 1.00000 9 -9.0316 1.00000 10 -8.4240 1.00000 11 -8.4197 1.00000 12 -8.3580 1.00000 13 -7.7641 1.00000 14 -7.6828 1.00000 15 -7.5313 1.00000 16 -7.5291 1.00000 17 -7.4034 1.00000 18 -7.2302 1.00000 19 -7.2175 1.00000 20 -7.1960 1.00000 21 -7.1901 1.00000 22 -7.1855 1.00000 23 -7.0293 1.00000 24 -7.0129 1.00000 25 -6.9606 1.00000 26 -6.9267 1.00000 27 -6.8550 1.00000 28 -6.8504 1.00000 29 -6.8100 1.00000 30 -6.7900 1.00000 31 -6.7819 1.00000 32 -6.6879 1.00000 33 -6.6763 1.00000 34 -6.6448 1.00000 35 -6.5740 1.00000 36 -6.5682 1.00000 37 -6.5557 1.00000 38 -6.4654 1.00000 39 -6.4530 1.00000 40 -6.4485 1.00000 41 -6.4306 1.00000 42 -6.4238 1.00000 43 -6.3264 1.00000 44 -6.3184 1.00000 45 -6.3021 1.00000 46 -6.2650 1.00000 47 -6.2086 1.00000 48 -6.2050 1.00000 49 -6.1521 1.00000 50 -6.1438 1.00000 51 -6.1302 1.00000 52 -6.1146 1.00000 53 -6.1014 1.00000 54 -6.0947 1.00000 55 -6.0900 1.00000 56 -6.0674 1.00000 57 -6.0618 1.00000 58 -6.0531 1.00000 59 -6.0500 1.00000 60 -6.0439 1.00000 61 -6.0379 1.00000 62 -6.0362 1.00000 63 -6.0327 1.00000 64 -6.0103 1.00000 65 -5.9587 1.00000 66 -5.9539 1.00000 67 -5.8923 1.00000 68 -5.8797 1.00000 69 -5.8429 1.00000 70 -5.8151 1.00000 71 -5.7825 1.00000 72 -5.7515 1.00000 73 -5.7073 1.00000 74 -5.6992 1.00000 75 -5.6963 1.00000 76 -5.6487 1.00000 77 -5.6255 1.00000 78 -5.6179 1.00000 79 -5.5034 1.00000 80 -5.4995 1.00000 81 -5.3911 1.00000 82 -5.3879 1.00000 83 -5.3329 1.00000 84 -5.3287 1.00000 85 -5.2948 1.00000 86 -5.2791 1.00000 87 -5.2734 1.00000 88 -5.1779 1.00000 89 -5.1728 1.00000 90 -5.1602 1.00000 91 -5.1538 1.00000 92 -5.1102 1.00000 93 -5.1011 1.00000 94 -5.0850 1.00000 95 -5.0830 1.00000 96 -5.0679 1.00000 97 -4.9894 1.00000 98 -4.9823 1.00000 99 -4.9433 1.00000 100 -4.9236 1.00000 101 -4.9129 1.00000 102 -4.8833 1.00000 103 -4.8634 1.00000 104 -4.8427 1.00000 105 -4.8393 1.00000 106 -4.8242 1.00000 107 -4.8082 1.00000 108 -4.7515 1.00000 109 -4.7157 1.00000 110 -4.7119 1.00000 111 -4.6890 1.00000 112 -4.6766 1.00000 113 -4.6569 1.00000 114 -4.6360 1.00000 115 -4.6016 1.00000 116 -4.5906 1.00000 117 -4.5568 1.00000 118 -4.4628 1.00000 119 -4.4587 1.00000 120 -4.4464 1.00000 121 -4.4208 1.00000 122 -4.4060 1.00000 123 -4.3440 1.00000 124 -4.3312 1.00000 125 -4.2821 1.00000 126 -4.2568 1.00000 127 -4.2487 1.00000 128 -4.2449 1.00000 129 -4.2283 1.00000 130 -4.2217 1.00000 131 -4.2085 1.00000 132 -4.1516 1.00000 133 -4.1468 1.00000 134 -4.1419 1.00000 135 -4.1412 1.00000 136 -4.1220 1.00000 137 -4.0892 1.00000 138 -4.0855 1.00000 139 -4.0729 1.00000 140 -4.0597 1.00000 141 -4.0431 1.00000 142 -4.0227 1.00000 143 -4.0135 1.00000 144 -3.9771 1.00000 145 -3.9588 1.00000 146 -3.9498 1.00000 147 -3.8625 1.00000 148 -3.8535 1.00000 149 -3.8424 1.00000 150 -3.8393 1.00000 151 -3.8307 1.00000 152 -3.8287 1.00000 153 -3.8025 1.00000 154 -3.7634 1.00000 155 -3.7598 1.00000 156 -3.7349 1.00000 157 -3.7146 1.00000 158 -3.7098 1.00000 159 -3.6952 1.00000 160 -3.6874 1.00000 161 -3.6550 1.00000 162 -3.6465 1.00000 163 -3.6414 1.00000 164 -3.6321 1.00000 165 -3.6248 1.00000 166 -3.6152 1.00000 167 -3.5935 1.00000 168 -3.5858 1.00000 169 -3.5802 1.00000 170 -3.5304 1.00000 171 -3.5245 1.00000 172 -3.5034 1.00000 173 -3.4979 1.00000 174 -3.4891 1.00000 175 -3.4835 1.00000 176 -3.4618 1.00000 177 -3.4599 1.00000 178 -3.4461 1.00000 179 -3.4402 1.00000 180 -3.4328 1.00000 181 -3.3776 1.00000 182 -3.3658 1.00000 183 -3.3453 1.00000 184 -3.3311 1.00000 185 -3.3272 1.00000 186 -3.3158 1.00000 187 -3.3049 1.00000 188 -3.3001 1.00000 189 -3.2864 1.00000 190 -3.2806 1.00000 191 -3.2752 1.00000 192 -3.2637 1.00000 193 -3.2542 1.00000 194 -3.2477 1.00000 195 -3.2375 1.00000 196 -3.2263 1.00000 197 -3.1908 1.00000 198 -3.1750 1.00000 199 -3.1343 1.00000 200 -3.0883 1.00000 201 -3.0720 1.00000 202 -3.0660 1.00000 203 -2.9984 1.00000 204 -2.9868 1.00000 205 -2.9822 1.00000 206 -2.9703 1.00000 207 -2.9644 1.00000 208 -2.9378 1.00000 209 -2.8757 1.00000 210 -2.8571 1.00000 211 -2.8526 1.00000 212 -2.8467 1.00000 213 -2.8382 1.00000 214 -2.7056 1.00000 215 -2.6991 1.00000 216 -2.6899 1.00000 217 -2.6851 1.00000 218 -2.6726 1.00000 219 -2.6493 1.00000 220 -2.6415 1.00000 221 -2.5326 1.00000 222 -2.5247 1.00000 223 -2.5206 1.00000 224 -2.5147 1.00000 225 -2.5068 1.00000 226 -2.5029 1.00000 227 -2.4996 1.00000 228 -2.4979 1.00000 229 -2.4952 1.00000 230 -2.4920 1.00000 231 -2.4711 1.00000 232 -2.4553 1.00000 233 -2.4281 1.00000 234 -2.4162 1.00000 235 -2.4070 1.00000 236 -2.3980 1.00000 237 -2.3151 1.00000 238 -2.3104 1.00000 239 -2.3067 1.00000 240 -2.3046 1.00000 241 -2.2564 1.00000 242 -2.2378 1.00000 243 -2.2242 1.00000 244 -2.1714 1.00000 245 -2.1297 1.00000 246 -2.1095 1.00000 247 -2.1051 1.00000 248 -2.0634 1.00000 249 -2.0529 1.00000 250 -2.0328 1.00000 251 -2.0283 1.00000 252 -1.9376 1.00000 253 -1.9317 1.00000 254 -1.9303 1.00000 255 -1.9106 1.00000 256 -1.8511 1.00000 257 -1.8467 1.00000 258 -1.7998 1.00000 259 -1.7393 1.00000 260 -1.7291 1.00000 261 -1.7222 1.00000 262 -1.7147 1.00000 263 -1.7016 1.00000 264 -1.6924 1.00000 265 -1.6820 1.00000 266 -1.6540 1.00000 267 -1.6320 1.00000 268 -1.5599 1.00000 269 -1.5427 1.00000 270 -1.5350 1.00000 271 -1.5310 1.00000 272 -1.5215 1.00000 273 -1.5170 1.00000 274 -1.4716 1.00000 275 -1.4644 1.00000 276 -1.4495 1.00000 277 -1.4417 1.00000 278 -1.4357 1.00000 279 -1.4285 1.00000 280 -1.4250 1.00000 281 -1.4068 1.00000 282 -1.3947 1.00000 283 -1.3895 1.00000 284 -1.3637 1.00000 285 -1.3417 1.00000 286 -1.3278 1.00000 287 -1.3176 1.00000 288 -1.2797 1.00000 289 -1.2569 1.00000 290 -1.2428 1.00000 291 -1.2383 1.00000 292 -1.1849 1.00000 293 -1.1798 1.00000 294 -1.1739 1.00000 295 -1.1731 1.00000 296 -1.1495 1.00000 297 -1.1189 1.00000 298 -1.0164 1.00000 299 -1.0034 1.00000 300 -0.9773 1.00000 301 -0.9670 1.00000 302 -0.9521 1.00000 303 -0.9495 1.00000 304 -0.9304 1.00000 305 -0.9053 1.00000 306 -0.8818 1.00000 307 -0.8488 1.00000 308 -0.8396 1.00000 309 -0.8176 1.00000 310 -0.7769 1.00000 311 -0.7650 1.00000 312 -0.7638 1.00000 313 -0.7407 1.00000 314 -0.7147 1.00000 315 -0.6972 1.00000 316 -0.6915 1.00000 317 -0.6477 1.00000 318 -0.6439 1.00000 319 -0.6352 1.00000 320 -0.6316 1.00000 321 -0.5856 1.00000 322 -0.5783 1.00000 323 -0.5462 1.00000 324 -0.5393 1.00000 325 -0.5176 1.00000 326 -0.5133 1.00000 327 -0.5078 1.00000 328 -0.5053 1.00000 329 -0.4961 1.00001 330 -0.4659 1.00032 331 -0.4629 1.00044 332 -0.4571 1.00076 333 -0.4539 1.00102 334 -0.4347 1.00488 335 -0.4296 1.00699 336 -0.3834 1.03343 337 -0.3452 0.77915 338 -0.3223 0.41175 339 -0.3138 0.27780 340 -0.3011 0.11505 341 -0.2627 -0.03473 342 -0.2581 -0.03222 343 -0.2519 -0.02711 344 -0.2495 -0.02491 345 -0.2428 -0.01883 346 -0.2376 -0.01447 347 -0.2215 -0.00533 348 -0.2187 -0.00435 349 -0.0944 -0.00000 350 -0.0684 -0.00000 351 -0.0616 -0.00000 352 -0.0251 -0.00000 353 -0.0156 -0.00000 354 0.0006 -0.00000 355 0.0091 -0.00000 356 0.0156 -0.00000 357 0.2155 -0.00000 358 0.3227 -0.00000 359 0.3380 -0.00000 360 0.3415 -0.00000 361 0.4485 -0.00000 362 0.4985 -0.00000 363 0.5111 -0.00000 364 0.5234 -0.00000 365 0.6222 -0.00000 366 1.1565 0.00000 367 1.2688 0.00000 368 1.2769 0.00000 369 1.3542 0.00000 370 1.4561 0.00000 371 1.5529 0.00000 372 1.5998 0.00000 373 1.6439 0.00000 374 1.6457 0.00000 375 1.7385 0.00000 376 1.8531 0.00000 377 1.9660 0.00000 378 1.9744 0.00000 379 2.1415 0.00000 380 2.1490 0.00000 381 2.1814 0.00000 382 2.6336 0.00000 383 2.6546 0.00000 384 2.6604 0.00000 385 2.7093 0.00000 386 2.8593 0.00000 387 2.9590 0.00000 388 3.1890 0.00000 389 3.1904 0.00000 390 3.2273 0.00000 391 3.2557 0.00000 392 3.6533 0.00000 393 3.6984 0.00000 394 3.8135 0.00000 395 3.8485 0.00000 396 3.9087 0.00000 397 3.9675 0.00000 398 4.0122 0.00000 399 4.1157 0.00000 400 4.1296 0.00000 401 4.5369 0.00000 402 4.9170 0.00000 403 4.9224 0.00000 404 4.9734 0.00000 405 5.0495 0.00000 406 5.1140 0.00000 407 5.1306 0.00000 408 5.2733 0.00000 409 5.3291 0.00000 410 5.3358 0.00000 411 5.3911 0.00000 412 5.4257 0.00000 413 5.5925 0.00000 414 5.6179 0.00000 415 5.6718 0.00000 416 5.7248 0.00000 417 5.8003 0.00000 418 5.8335 0.00000 419 5.8535 0.00000 420 5.8566 0.00000 421 5.8656 0.00000 422 5.8805 0.00000 423 5.9224 0.00000 424 5.9631 0.00000 425 5.9919 0.00000 426 6.0359 0.00000 427 6.1730 0.00000 428 6.2558 0.00000 429 6.3392 0.00000 430 6.3976 0.00000 431 6.4619 0.00000 432 6.4818 0.00000 433 6.5662 0.00000 434 6.6288 0.00000 435 6.6448 0.00000 436 6.6538 0.00000 437 6.6869 0.00000 438 6.7138 0.00000 439 6.7526 0.00000 440 6.7778 0.00000 441 6.8155 0.00000 442 6.8321 0.00000 443 6.9465 0.00000 444 7.0193 0.00000 445 7.0665 0.00000 446 7.1563 0.00000 447 7.2248 0.00000 448 7.2951 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0538 1.00000 2 -22.4372 1.00000 3 -21.6794 1.00000 4 -20.3101 1.00000 5 -10.4531 1.00000 6 -10.1826 1.00000 7 -9.7190 1.00000 8 -9.7065 1.00000 9 -9.0322 1.00000 10 -8.4217 1.00000 11 -8.4201 1.00000 12 -8.3585 1.00000 13 -7.7710 1.00000 14 -7.6738 1.00000 15 -7.5321 1.00000 16 -7.5273 1.00000 17 -7.4043 1.00000 18 -7.2314 1.00000 19 -7.2186 1.00000 20 -7.1952 1.00000 21 -7.1939 1.00000 22 -7.1850 1.00000 23 -7.0372 1.00000 24 -7.0101 1.00000 25 -6.9599 1.00000 26 -6.9249 1.00000 27 -6.8534 1.00000 28 -6.8522 1.00000 29 -6.8109 1.00000 30 -6.7883 1.00000 31 -6.7787 1.00000 32 -6.6886 1.00000 33 -6.6781 1.00000 34 -6.6438 1.00000 35 -6.5715 1.00000 36 -6.5687 1.00000 37 -6.5545 1.00000 38 -6.4613 1.00000 39 -6.4530 1.00000 40 -6.4515 1.00000 41 -6.4313 1.00000 42 -6.4285 1.00000 43 -6.3235 1.00000 44 -6.3215 1.00000 45 -6.3017 1.00000 46 -6.2643 1.00000 47 -6.2099 1.00000 48 -6.2058 1.00000 49 -6.1463 1.00000 50 -6.1412 1.00000 51 -6.1301 1.00000 52 -6.1125 1.00000 53 -6.1005 1.00000 54 -6.0947 1.00000 55 -6.0874 1.00000 56 -6.0660 1.00000 57 -6.0641 1.00000 58 -6.0555 1.00000 59 -6.0494 1.00000 60 -6.0437 1.00000 61 -6.0375 1.00000 62 -6.0357 1.00000 63 -6.0334 1.00000 64 -6.0105 1.00000 65 -5.9577 1.00000 66 -5.9534 1.00000 67 -5.8915 1.00000 68 -5.8786 1.00000 69 -5.8440 1.00000 70 -5.8179 1.00000 71 -5.7831 1.00000 72 -5.7486 1.00000 73 -5.7061 1.00000 74 -5.6993 1.00000 75 -5.6963 1.00000 76 -5.6479 1.00000 77 -5.6272 1.00000 78 -5.6196 1.00000 79 -5.4998 1.00000 80 -5.4979 1.00000 81 -5.3914 1.00000 82 -5.3860 1.00000 83 -5.3454 1.00000 84 -5.3325 1.00000 85 -5.2968 1.00000 86 -5.2797 1.00000 87 -5.2656 1.00000 88 -5.1832 1.00000 89 -5.1723 1.00000 90 -5.1627 1.00000 91 -5.1581 1.00000 92 -5.1149 1.00000 93 -5.1042 1.00000 94 -5.0903 1.00000 95 -5.0814 1.00000 96 -5.0461 1.00000 97 -5.0029 1.00000 98 -4.9868 1.00000 99 -4.9489 1.00000 100 -4.9255 1.00000 101 -4.8821 1.00000 102 -4.8714 1.00000 103 -4.8642 1.00000 104 -4.8415 1.00000 105 -4.8368 1.00000 106 -4.8174 1.00000 107 -4.8090 1.00000 108 -4.7746 1.00000 109 -4.7185 1.00000 110 -4.7098 1.00000 111 -4.6904 1.00000 112 -4.6864 1.00000 113 -4.6570 1.00000 114 -4.6355 1.00000 115 -4.6018 1.00000 116 -4.5835 1.00000 117 -4.5475 1.00000 118 -4.4668 1.00000 119 -4.4615 1.00000 120 -4.4559 1.00000 121 -4.4187 1.00000 122 -4.4071 1.00000 123 -4.3403 1.00000 124 -4.3267 1.00000 125 -4.2751 1.00000 126 -4.2554 1.00000 127 -4.2473 1.00000 128 -4.2435 1.00000 129 -4.2276 1.00000 130 -4.2241 1.00000 131 -4.2058 1.00000 132 -4.1478 1.00000 133 -4.1461 1.00000 134 -4.1363 1.00000 135 -4.1343 1.00000 136 -4.1277 1.00000 137 -4.0851 1.00000 138 -4.0804 1.00000 139 -4.0751 1.00000 140 -4.0631 1.00000 141 -4.0485 1.00000 142 -4.0269 1.00000 143 -4.0211 1.00000 144 -3.9876 1.00000 145 -3.9658 1.00000 146 -3.9471 1.00000 147 -3.8622 1.00000 148 -3.8498 1.00000 149 -3.8430 1.00000 150 -3.8383 1.00000 151 -3.8298 1.00000 152 -3.8259 1.00000 153 -3.8027 1.00000 154 -3.7589 1.00000 155 -3.7544 1.00000 156 -3.7353 1.00000 157 -3.7191 1.00000 158 -3.7151 1.00000 159 -3.6942 1.00000 160 -3.6849 1.00000 161 -3.6602 1.00000 162 -3.6489 1.00000 163 -3.6439 1.00000 164 -3.6350 1.00000 165 -3.6275 1.00000 166 -3.6185 1.00000 167 -3.6023 1.00000 168 -3.5907 1.00000 169 -3.5800 1.00000 170 -3.5342 1.00000 171 -3.5280 1.00000 172 -3.5071 1.00000 173 -3.5004 1.00000 174 -3.4882 1.00000 175 -3.4811 1.00000 176 -3.4672 1.00000 177 -3.4622 1.00000 178 -3.4493 1.00000 179 -3.4413 1.00000 180 -3.4325 1.00000 181 -3.3770 1.00000 182 -3.3685 1.00000 183 -3.3470 1.00000 184 -3.3268 1.00000 185 -3.3218 1.00000 186 -3.3152 1.00000 187 -3.3054 1.00000 188 -3.2909 1.00000 189 -3.2859 1.00000 190 -3.2825 1.00000 191 -3.2650 1.00000 192 -3.2562 1.00000 193 -3.2488 1.00000 194 -3.2476 1.00000 195 -3.2351 1.00000 196 -3.2245 1.00000 197 -3.1987 1.00000 198 -3.1744 1.00000 199 -3.1325 1.00000 200 -3.0771 1.00000 201 -3.0760 1.00000 202 -3.0616 1.00000 203 -2.9968 1.00000 204 -2.9902 1.00000 205 -2.9841 1.00000 206 -2.9678 1.00000 207 -2.9603 1.00000 208 -2.9469 1.00000 209 -2.8777 1.00000 210 -2.8594 1.00000 211 -2.8568 1.00000 212 -2.8515 1.00000 213 -2.8365 1.00000 214 -2.7045 1.00000 215 -2.6994 1.00000 216 -2.6896 1.00000 217 -2.6844 1.00000 218 -2.6786 1.00000 219 -2.6496 1.00000 220 -2.6320 1.00000 221 -2.5392 1.00000 222 -2.5260 1.00000 223 -2.5153 1.00000 224 -2.5126 1.00000 225 -2.5059 1.00000 226 -2.5024 1.00000 227 -2.4999 1.00000 228 -2.4979 1.00000 229 -2.4932 1.00000 230 -2.4912 1.00000 231 -2.4677 1.00000 232 -2.4562 1.00000 233 -2.4239 1.00000 234 -2.4146 1.00000 235 -2.4056 1.00000 236 -2.3962 1.00000 237 -2.3192 1.00000 238 -2.3127 1.00000 239 -2.3066 1.00000 240 -2.3031 1.00000 241 -2.2570 1.00000 242 -2.2331 1.00000 243 -2.2256 1.00000 244 -2.1729 1.00000 245 -2.1315 1.00000 246 -2.1099 1.00000 247 -2.1019 1.00000 248 -2.0545 1.00000 249 -2.0516 1.00000 250 -2.0402 1.00000 251 -2.0266 1.00000 252 -1.9369 1.00000 253 -1.9360 1.00000 254 -1.9264 1.00000 255 -1.9104 1.00000 256 -1.8506 1.00000 257 -1.8446 1.00000 258 -1.7957 1.00000 259 -1.7429 1.00000 260 -1.7340 1.00000 261 -1.7293 1.00000 262 -1.7105 1.00000 263 -1.7069 1.00000 264 -1.6908 1.00000 265 -1.6849 1.00000 266 -1.6541 1.00000 267 -1.6235 1.00000 268 -1.5523 1.00000 269 -1.5466 1.00000 270 -1.5399 1.00000 271 -1.5311 1.00000 272 -1.5267 1.00000 273 -1.5221 1.00000 274 -1.4688 1.00000 275 -1.4641 1.00000 276 -1.4478 1.00000 277 -1.4366 1.00000 278 -1.4345 1.00000 279 -1.4294 1.00000 280 -1.4244 1.00000 281 -1.4034 1.00000 282 -1.3960 1.00000 283 -1.3897 1.00000 284 -1.3630 1.00000 285 -1.3413 1.00000 286 -1.3276 1.00000 287 -1.3173 1.00000 288 -1.2808 1.00000 289 -1.2624 1.00000 290 -1.2418 1.00000 291 -1.2396 1.00000 292 -1.1845 1.00000 293 -1.1788 1.00000 294 -1.1739 1.00000 295 -1.1710 1.00000 296 -1.1496 1.00000 297 -1.1176 1.00000 298 -1.0159 1.00000 299 -1.0044 1.00000 300 -0.9839 1.00000 301 -0.9657 1.00000 302 -0.9522 1.00000 303 -0.9496 1.00000 304 -0.9226 1.00000 305 -0.9045 1.00000 306 -0.8842 1.00000 307 -0.8489 1.00000 308 -0.8373 1.00000 309 -0.8174 1.00000 310 -0.7768 1.00000 311 -0.7643 1.00000 312 -0.7635 1.00000 313 -0.7416 1.00000 314 -0.7155 1.00000 315 -0.6974 1.00000 316 -0.6944 1.00000 317 -0.6458 1.00000 318 -0.6423 1.00000 319 -0.6383 1.00000 320 -0.6329 1.00000 321 -0.5858 1.00000 322 -0.5790 1.00000 323 -0.5473 1.00000 324 -0.5380 1.00000 325 -0.5221 1.00000 326 -0.5143 1.00000 327 -0.5106 1.00000 328 -0.5042 1.00000 329 -0.4941 1.00001 330 -0.4659 1.00032 331 -0.4608 1.00054 332 -0.4556 1.00088 333 -0.4538 1.00103 334 -0.4339 1.00517 335 -0.4293 1.00710 336 -0.3854 1.03468 337 -0.3411 0.72103 338 -0.3200 0.37391 339 -0.3087 0.20501 340 -0.3032 0.13766 341 -0.2609 -0.03392 342 -0.2535 -0.02850 343 -0.2503 -0.02564 344 -0.2478 -0.02328 345 -0.2403 -0.01662 346 -0.2338 -0.01176 347 -0.2214 -0.00528 348 -0.2182 -0.00417 349 -0.0913 -0.00000 350 -0.0685 -0.00000 351 -0.0549 -0.00000 352 -0.0324 -0.00000 353 -0.0186 -0.00000 354 -0.0041 -0.00000 355 0.0087 -0.00000 356 0.0107 -0.00000 357 0.2140 -0.00000 358 0.3278 -0.00000 359 0.3389 -0.00000 360 0.3412 -0.00000 361 0.4440 -0.00000 362 0.4932 -0.00000 363 0.5116 -0.00000 364 0.5220 -0.00000 365 0.6210 -0.00000 366 1.1584 0.00000 367 1.2734 0.00000 368 1.2767 0.00000 369 1.3450 0.00000 370 1.4527 0.00000 371 1.5490 0.00000 372 1.6084 0.00000 373 1.6429 0.00000 374 1.6455 0.00000 375 1.7342 0.00000 376 1.8629 0.00000 377 1.9646 0.00000 378 1.9702 0.00000 379 2.1374 0.00000 380 2.1515 0.00000 381 2.1792 0.00000 382 2.6336 0.00000 383 2.6504 0.00000 384 2.6688 0.00000 385 2.7022 0.00000 386 2.8412 0.00000 387 2.9808 0.00000 388 3.1895 0.00000 389 3.1921 0.00000 390 3.2237 0.00000 391 3.2542 0.00000 392 3.6539 0.00000 393 3.7131 0.00000 394 3.7820 0.00000 395 3.8348 0.00000 396 3.9322 0.00000 397 3.9660 0.00000 398 3.9953 0.00000 399 4.1104 0.00000 400 4.1436 0.00000 401 4.5611 0.00000 402 4.9016 0.00000 403 4.9244 0.00000 404 4.9492 0.00000 405 5.0787 0.00000 406 5.1227 0.00000 407 5.1763 0.00000 408 5.2618 0.00000 409 5.3235 0.00000 410 5.3466 0.00000 411 5.3681 0.00000 412 5.4307 0.00000 413 5.5890 0.00000 414 5.6170 0.00000 415 5.6541 0.00000 416 5.7106 0.00000 417 5.7894 0.00000 418 5.8246 0.00000 419 5.8508 0.00000 420 5.8587 0.00000 421 5.8652 0.00000 422 5.8807 0.00000 423 5.8995 0.00000 424 5.9239 0.00000 425 5.9884 0.00000 426 6.0352 0.00000 427 6.1716 0.00000 428 6.2835 0.00000 429 6.3328 0.00000 430 6.4045 0.00000 431 6.4454 0.00000 432 6.5500 0.00000 433 6.5788 0.00000 434 6.6027 0.00000 435 6.6394 0.00000 436 6.6587 0.00000 437 6.6712 0.00000 438 6.7205 0.00000 439 6.7639 0.00000 440 6.7794 0.00000 441 6.7981 0.00000 442 6.8646 0.00000 443 6.9110 0.00000 444 6.9963 0.00000 445 7.0593 0.00000 446 7.1315 0.00000 447 7.2372 0.00000 448 7.2775 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0538 1.00000 2 -22.4372 1.00000 3 -21.6795 1.00000 4 -20.3101 1.00000 5 -10.4531 1.00000 6 -10.1826 1.00000 7 -9.7149 1.00000 8 -9.2508 1.00000 9 -9.2484 1.00000 10 -9.2399 1.00000 11 -7.9488 1.00000 12 -7.9091 1.00000 13 -7.9045 1.00000 14 -7.6957 1.00000 15 -7.5553 1.00000 16 -7.5463 1.00000 17 -7.5404 1.00000 18 -7.1178 1.00000 19 -7.0790 1.00000 20 -7.0755 1.00000 21 -7.0713 1.00000 22 -7.0660 1.00000 23 -7.0590 1.00000 24 -6.9501 1.00000 25 -6.7889 1.00000 26 -6.7870 1.00000 27 -6.7796 1.00000 28 -6.7734 1.00000 29 -6.7672 1.00000 30 -6.7500 1.00000 31 -6.7142 1.00000 32 -6.7087 1.00000 33 -6.7073 1.00000 34 -6.7053 1.00000 35 -6.7015 1.00000 36 -6.6961 1.00000 37 -6.5713 1.00000 38 -6.5672 1.00000 39 -6.5649 1.00000 40 -6.5614 1.00000 41 -6.5556 1.00000 42 -6.5443 1.00000 43 -6.5129 1.00000 44 -6.5098 1.00000 45 -6.5010 1.00000 46 -6.2706 1.00000 47 -6.2688 1.00000 48 -6.2635 1.00000 49 -6.2615 1.00000 50 -6.2554 1.00000 51 -6.2491 1.00000 52 -6.1562 1.00000 53 -6.1357 1.00000 54 -6.1296 1.00000 55 -6.1193 1.00000 56 -6.0707 1.00000 57 -6.0698 1.00000 58 -6.0675 1.00000 59 -6.0662 1.00000 60 -6.0649 1.00000 61 -6.0608 1.00000 62 -6.0127 1.00000 63 -5.8417 1.00000 64 -5.7940 1.00000 65 -5.7817 1.00000 66 -5.7676 1.00000 67 -5.7624 1.00000 68 -5.7602 1.00000 69 -5.7591 1.00000 70 -5.7546 1.00000 71 -5.7524 1.00000 72 -5.7370 1.00000 73 -5.7183 1.00000 74 -5.7146 1.00000 75 -5.6753 1.00000 76 -5.6343 1.00000 77 -5.6322 1.00000 78 -5.6272 1.00000 79 -5.6119 1.00000 80 -5.6092 1.00000 81 -5.6026 1.00000 82 -5.5027 1.00000 83 -5.4998 1.00000 84 -5.4798 1.00000 85 -5.2904 1.00000 86 -5.2794 1.00000 87 -5.2725 1.00000 88 -5.1974 1.00000 89 -5.1549 1.00000 90 -5.1512 1.00000 91 -5.1487 1.00000 92 -5.1469 1.00000 93 -5.1457 1.00000 94 -5.1418 1.00000 95 -5.1339 1.00000 96 -5.1254 1.00000 97 -5.1178 1.00000 98 -5.0899 1.00000 99 -5.0010 1.00000 100 -4.9945 1.00000 101 -4.9924 1.00000 102 -4.9048 1.00000 103 -4.8797 1.00000 104 -4.8088 1.00000 105 -4.8031 1.00000 106 -4.8006 1.00000 107 -4.7901 1.00000 108 -4.7804 1.00000 109 -4.7739 1.00000 110 -4.7271 1.00000 111 -4.6437 1.00000 112 -4.6415 1.00000 113 -4.6219 1.00000 114 -4.5209 1.00000 115 -4.5160 1.00000 116 -4.4978 1.00000 117 -4.4223 1.00000 118 -4.4191 1.00000 119 -4.4169 1.00000 120 -4.4133 1.00000 121 -4.4118 1.00000 122 -4.4070 1.00000 123 -4.4061 1.00000 124 -4.4032 1.00000 125 -4.3975 1.00000 126 -4.3943 1.00000 127 -4.3929 1.00000 128 -4.3683 1.00000 129 -4.2581 1.00000 130 -4.1357 1.00000 131 -4.1136 1.00000 132 -4.1082 1.00000 133 -4.0899 1.00000 134 -4.0881 1.00000 135 -4.0808 1.00000 136 -4.0754 1.00000 137 -4.0699 1.00000 138 -4.0523 1.00000 139 -4.0380 1.00000 140 -4.0167 1.00000 141 -3.9440 1.00000 142 -3.9398 1.00000 143 -3.9309 1.00000 144 -3.9277 1.00000 145 -3.9209 1.00000 146 -3.9187 1.00000 147 -3.8498 1.00000 148 -3.8448 1.00000 149 -3.8414 1.00000 150 -3.8395 1.00000 151 -3.8387 1.00000 152 -3.8362 1.00000 153 -3.8288 1.00000 154 -3.8150 1.00000 155 -3.8052 1.00000 156 -3.7746 1.00000 157 -3.7648 1.00000 158 -3.7598 1.00000 159 -3.7587 1.00000 160 -3.7441 1.00000 161 -3.7376 1.00000 162 -3.7002 1.00000 163 -3.6890 1.00000 164 -3.6761 1.00000 165 -3.6171 1.00000 166 -3.6144 1.00000 167 -3.5770 1.00000 168 -3.5575 1.00000 169 -3.5539 1.00000 170 -3.5501 1.00000 171 -3.5485 1.00000 172 -3.5426 1.00000 173 -3.5389 1.00000 174 -3.5360 1.00000 175 -3.5319 1.00000 176 -3.5246 1.00000 177 -3.5106 1.00000 178 -3.5071 1.00000 179 -3.4934 1.00000 180 -3.4563 1.00000 181 -3.4529 1.00000 182 -3.4511 1.00000 183 -3.4033 1.00000 184 -3.3976 1.00000 185 -3.3853 1.00000 186 -3.3714 1.00000 187 -3.3688 1.00000 188 -3.3544 1.00000 189 -3.3131 1.00000 190 -3.3082 1.00000 191 -3.2420 1.00000 192 -3.2378 1.00000 193 -3.2161 1.00000 194 -3.2107 1.00000 195 -3.2001 1.00000 196 -3.1419 1.00000 197 -3.1140 1.00000 198 -3.1102 1.00000 199 -3.1073 1.00000 200 -3.1013 1.00000 201 -3.0956 1.00000 202 -3.0765 1.00000 203 -3.0401 1.00000 204 -3.0287 1.00000 205 -3.0047 1.00000 206 -2.9564 1.00000 207 -2.9358 1.00000 208 -2.9319 1.00000 209 -2.8398 1.00000 210 -2.8115 1.00000 211 -2.8068 1.00000 212 -2.6503 1.00000 213 -2.5613 1.00000 214 -2.5513 1.00000 215 -2.5381 1.00000 216 -2.4903 1.00000 217 -2.4835 1.00000 218 -2.4818 1.00000 219 -2.4752 1.00000 220 -2.4710 1.00000 221 -2.4660 1.00000 222 -2.4390 1.00000 223 -2.4326 1.00000 224 -2.4229 1.00000 225 -2.3860 1.00000 226 -2.3765 1.00000 227 -2.3622 1.00000 228 -2.3478 1.00000 229 -2.3381 1.00000 230 -2.3295 1.00000 231 -2.3204 1.00000 232 -2.3164 1.00000 233 -2.3090 1.00000 234 -2.2980 1.00000 235 -2.2912 1.00000 236 -2.2791 1.00000 237 -2.2742 1.00000 238 -2.2055 1.00000 239 -2.1977 1.00000 240 -2.1898 1.00000 241 -2.1812 1.00000 242 -2.1804 1.00000 243 -2.1770 1.00000 244 -2.1664 1.00000 245 -2.1533 1.00000 246 -2.1124 1.00000 247 -2.0553 1.00000 248 -2.0521 1.00000 249 -2.0440 1.00000 250 -2.0386 1.00000 251 -2.0359 1.00000 252 -2.0254 1.00000 253 -2.0151 1.00000 254 -1.9902 1.00000 255 -1.9853 1.00000 256 -1.9752 1.00000 257 -1.9660 1.00000 258 -1.9463 1.00000 259 -1.9417 1.00000 260 -1.9363 1.00000 261 -1.7670 1.00000 262 -1.7100 1.00000 263 -1.6924 1.00000 264 -1.6289 1.00000 265 -1.5976 1.00000 266 -1.5909 1.00000 267 -1.5855 1.00000 268 -1.5463 1.00000 269 -1.5379 1.00000 270 -1.5334 1.00000 271 -1.5306 1.00000 272 -1.5254 1.00000 273 -1.5031 1.00000 274 -1.4377 1.00000 275 -1.4323 1.00000 276 -1.4160 1.00000 277 -1.3310 1.00000 278 -1.3220 1.00000 279 -1.3154 1.00000 280 -1.3108 1.00000 281 -1.3065 1.00000 282 -1.3013 1.00000 283 -1.2976 1.00000 284 -1.2926 1.00000 285 -1.2659 1.00000 286 -1.2117 1.00000 287 -1.1900 1.00000 288 -1.1796 1.00000 289 -1.1677 1.00000 290 -1.1637 1.00000 291 -1.1569 1.00000 292 -1.1512 1.00000 293 -1.1412 1.00000 294 -1.1396 1.00000 295 -1.1368 1.00000 296 -1.1327 1.00000 297 -1.1134 1.00000 298 -1.1052 1.00000 299 -1.1034 1.00000 300 -1.0974 1.00000 301 -1.0552 1.00000 302 -1.0450 1.00000 303 -1.0141 1.00000 304 -0.9394 1.00000 305 -0.8723 1.00000 306 -0.8636 1.00000 307 -0.8542 1.00000 308 -0.8437 1.00000 309 -0.8400 1.00000 310 -0.7930 1.00000 311 -0.7519 1.00000 312 -0.7446 1.00000 313 -0.7360 1.00000 314 -0.6757 1.00000 315 -0.6645 1.00000 316 -0.6623 1.00000 317 -0.6582 1.00000 318 -0.6539 1.00000 319 -0.6348 1.00000 320 -0.6322 1.00000 321 -0.6242 1.00000 322 -0.6072 1.00000 323 -0.5709 1.00000 324 -0.5633 1.00000 325 -0.5591 1.00000 326 -0.5553 1.00000 327 -0.5482 1.00000 328 -0.5403 1.00000 329 -0.5311 1.00000 330 -0.5250 1.00000 331 -0.5140 1.00000 332 -0.5098 1.00000 333 -0.5073 1.00000 334 -0.5036 1.00000 335 -0.5006 1.00001 336 -0.4924 1.00002 337 -0.4888 1.00003 338 -0.4855 1.00004 339 -0.4833 1.00005 340 -0.4607 1.00054 341 -0.4527 1.00114 342 -0.4474 1.00181 343 -0.3383 0.67812 344 -0.2237 -0.00620 345 -0.2164 -0.00365 346 -0.2143 -0.00311 347 -0.2076 -0.00180 348 -0.2042 -0.00135 349 -0.1858 -0.00023 350 -0.1616 -0.00001 351 -0.1606 -0.00001 352 -0.1245 -0.00000 353 0.1062 -0.00000 354 0.1089 -0.00000 355 0.1235 -0.00000 356 0.1272 -0.00000 357 0.1282 -0.00000 358 0.1348 -0.00000 359 0.3313 -0.00000 360 0.3409 -0.00000 361 0.3499 -0.00000 362 0.3536 -0.00000 363 0.3575 -0.00000 364 0.3586 -0.00000 365 0.4658 -0.00000 366 0.4838 -0.00000 367 0.5530 -0.00000 368 0.8725 -0.00000 369 0.8907 -0.00000 370 0.9980 -0.00000 371 1.3810 0.00000 372 1.3917 0.00000 373 1.4016 0.00000 374 1.4127 0.00000 375 1.4163 0.00000 376 1.5669 0.00000 377 2.1197 0.00000 378 2.4216 0.00000 379 2.4412 0.00000 380 2.4878 0.00000 381 2.5674 0.00000 382 2.5979 0.00000 383 2.7276 0.00000 384 2.9597 0.00000 385 2.9635 0.00000 386 2.9657 0.00000 387 3.4298 0.00000 388 3.4343 0.00000 389 3.4423 0.00000 390 3.6557 0.00000 391 3.6665 0.00000 392 3.6855 0.00000 393 3.7065 0.00000 394 3.7138 0.00000 395 3.8487 0.00000 396 3.8952 0.00000 397 3.9045 0.00000 398 3.9158 0.00000 399 4.3062 0.00000 400 4.3149 0.00000 401 4.3258 0.00000 402 4.5536 0.00000 403 4.5828 0.00000 404 4.6109 0.00000 405 4.6272 0.00000 406 4.8211 0.00000 407 4.9914 0.00000 408 5.1566 0.00000 409 5.2596 0.00000 410 5.2974 0.00000 411 5.3989 0.00000 412 5.5425 0.00000 413 5.6646 0.00000 414 5.6871 0.00000 415 5.7033 0.00000 416 5.7303 0.00000 417 5.7782 0.00000 418 5.8032 0.00000 419 5.8716 0.00000 420 5.9004 0.00000 421 5.9486 0.00000 422 6.0438 0.00000 423 6.1023 0.00000 424 6.1500 0.00000 425 6.2736 0.00000 426 6.3047 0.00000 427 6.3287 0.00000 428 6.3439 0.00000 429 6.3635 0.00000 430 6.3774 0.00000 431 6.4309 0.00000 432 6.4795 0.00000 433 6.5000 0.00000 434 6.5081 0.00000 435 6.5393 0.00000 436 6.5914 0.00000 437 6.6648 0.00000 438 6.7061 0.00000 439 6.8239 0.00000 440 6.8646 0.00000 441 6.8844 0.00000 442 6.9572 0.00000 443 7.1905 0.00000 444 7.2520 0.00000 445 7.3238 0.00000 446 7.4160 0.00000 447 7.4861 0.00000 448 7.5766 0.00000 Fermi energy: -0.3275249316 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0539 1.00000 2 -22.4373 1.00000 3 -21.6796 1.00000 4 -20.3101 1.00000 5 -10.4532 1.00000 6 -10.1827 1.00000 7 -9.9545 1.00000 8 -9.7146 1.00000 9 -8.5975 1.00000 10 -8.1244 1.00000 11 -8.1193 1.00000 12 -8.1186 1.00000 13 -8.1152 1.00000 14 -8.1084 1.00000 15 -8.1077 1.00000 16 -7.7267 1.00000 17 -7.4679 1.00000 18 -7.4214 1.00000 19 -7.2090 1.00000 20 -7.1843 1.00000 21 -7.1803 1.00000 22 -7.1173 1.00000 23 -7.0414 1.00000 24 -7.0379 1.00000 25 -7.0370 1.00000 26 -7.0279 1.00000 27 -7.0259 1.00000 28 -7.0247 1.00000 29 -7.0229 1.00000 30 -7.0214 1.00000 31 -6.8478 1.00000 32 -6.5794 1.00000 33 -6.5762 1.00000 34 -6.5685 1.00000 35 -6.2852 1.00000 36 -6.2781 1.00000 37 -6.2774 1.00000 38 -6.2741 1.00000 39 -6.2731 1.00000 40 -6.2719 1.00000 41 -6.2709 1.00000 42 -6.2671 1.00000 43 -6.2669 1.00000 44 -6.2652 1.00000 45 -6.2643 1.00000 46 -6.2629 1.00000 47 -6.2604 1.00000 48 -6.2599 1.00000 49 -6.2557 1.00000 50 -6.1813 1.00000 51 -6.1735 1.00000 52 -6.1709 1.00000 53 -6.1421 1.00000 54 -6.1268 1.00000 55 -6.1163 1.00000 56 -6.1119 1.00000 57 -6.1085 1.00000 58 -6.1053 1.00000 59 -6.0673 1.00000 60 -6.0435 1.00000 61 -5.9331 1.00000 62 -5.9152 1.00000 63 -5.9108 1.00000 64 -5.9097 1.00000 65 -5.9052 1.00000 66 -5.8967 1.00000 67 -5.8190 1.00000 68 -5.7928 1.00000 69 -5.7898 1.00000 70 -5.7862 1.00000 71 -5.7840 1.00000 72 -5.7827 1.00000 73 -5.7290 1.00000 74 -5.4456 1.00000 75 -5.4384 1.00000 76 -5.4361 1.00000 77 -5.4348 1.00000 78 -5.4334 1.00000 79 -5.4309 1.00000 80 -5.3718 1.00000 81 -5.3497 1.00000 82 -5.3448 1.00000 83 -5.2903 1.00000 84 -5.2832 1.00000 85 -5.2797 1.00000 86 -5.2796 1.00000 87 -5.2788 1.00000 88 -5.2580 1.00000 89 -5.2441 1.00000 90 -5.2433 1.00000 91 -5.2391 1.00000 92 -5.2362 1.00000 93 -5.2317 1.00000 94 -5.2288 1.00000 95 -4.9592 1.00000 96 -4.8465 1.00000 97 -4.8345 1.00000 98 -4.8317 1.00000 99 -4.8279 1.00000 100 -4.8226 1.00000 101 -4.7986 1.00000 102 -4.7800 1.00000 103 -4.7788 1.00000 104 -4.7734 1.00000 105 -4.7716 1.00000 106 -4.7687 1.00000 107 -4.7681 1.00000 108 -4.7660 1.00000 109 -4.7619 1.00000 110 -4.7616 1.00000 111 -4.7582 1.00000 112 -4.7536 1.00000 113 -4.7114 1.00000 114 -4.6330 1.00000 115 -4.6279 1.00000 116 -4.6240 1.00000 117 -4.6214 1.00000 118 -4.6197 1.00000 119 -4.5543 1.00000 120 -4.3544 1.00000 121 -4.3436 1.00000 122 -4.3417 1.00000 123 -4.3382 1.00000 124 -4.3323 1.00000 125 -4.3312 1.00000 126 -4.3278 1.00000 127 -4.3249 1.00000 128 -4.3108 1.00000 129 -4.2534 1.00000 130 -4.2403 1.00000 131 -4.2338 1.00000 132 -4.2191 1.00000 133 -4.1891 1.00000 134 -4.1832 1.00000 135 -4.1743 1.00000 136 -4.1720 1.00000 137 -4.1689 1.00000 138 -4.1670 1.00000 139 -4.1337 1.00000 140 -4.0322 1.00000 141 -4.0250 1.00000 142 -4.0204 1.00000 143 -4.0178 1.00000 144 -4.0155 1.00000 145 -4.0112 1.00000 146 -4.0073 1.00000 147 -4.0030 1.00000 148 -3.9867 1.00000 149 -3.8996 1.00000 150 -3.8976 1.00000 151 -3.8006 1.00000 152 -3.7968 1.00000 153 -3.7925 1.00000 154 -3.7904 1.00000 155 -3.7861 1.00000 156 -3.7698 1.00000 157 -3.7178 1.00000 158 -3.7107 1.00000 159 -3.7071 1.00000 160 -3.5611 1.00000 161 -3.5464 1.00000 162 -3.5458 1.00000 163 -3.5432 1.00000 164 -3.5407 1.00000 165 -3.5320 1.00000 166 -3.4686 1.00000 167 -3.4563 1.00000 168 -3.4499 1.00000 169 -3.4475 1.00000 170 -3.4373 1.00000 171 -3.4319 1.00000 172 -3.4279 1.00000 173 -3.4257 1.00000 174 -3.3824 1.00000 175 -3.3787 1.00000 176 -3.3672 1.00000 177 -3.3594 1.00000 178 -3.3549 1.00000 179 -3.3532 1.00000 180 -3.3506 1.00000 181 -3.3497 1.00000 182 -3.3470 1.00000 183 -3.3449 1.00000 184 -3.3443 1.00000 185 -3.3437 1.00000 186 -3.3410 1.00000 187 -3.3366 1.00000 188 -3.3343 1.00000 189 -3.3295 1.00000 190 -3.3295 1.00000 191 -3.3264 1.00000 192 -3.3236 1.00000 193 -3.3085 1.00000 194 -3.2152 1.00000 195 -3.2106 1.00000 196 -3.2038 1.00000 197 -3.2016 1.00000 198 -3.1968 1.00000 199 -3.1956 1.00000 200 -3.1642 1.00000 201 -3.1499 1.00000 202 -3.1479 1.00000 203 -3.1363 1.00000 204 -3.1292 1.00000 205 -3.1259 1.00000 206 -3.0938 1.00000 207 -3.0926 1.00000 208 -3.0532 1.00000 209 -3.0511 1.00000 210 -3.0450 1.00000 211 -3.0261 1.00000 212 -3.0245 1.00000 213 -3.0205 1.00000 214 -3.0045 1.00000 215 -2.9806 1.00000 216 -2.9319 1.00000 217 -2.6500 1.00000 218 -2.6488 1.00000 219 -2.6434 1.00000 220 -2.6420 1.00000 221 -2.6415 1.00000 222 -2.6385 1.00000 223 -2.6328 1.00000 224 -2.5669 1.00000 225 -2.5651 1.00000 226 -2.5624 1.00000 227 -2.5598 1.00000 228 -2.5593 1.00000 229 -2.5557 1.00000 230 -2.5341 1.00000 231 -2.5304 1.00000 232 -2.5257 1.00000 233 -2.4595 1.00000 234 -2.4500 1.00000 235 -2.4250 1.00000 236 -2.3804 1.00000 237 -2.3760 1.00000 238 -2.3696 1.00000 239 -2.3683 1.00000 240 -2.3657 1.00000 241 -2.3558 1.00000 242 -2.2878 1.00000 243 -2.2719 1.00000 244 -2.2674 1.00000 245 -2.2632 1.00000 246 -2.2606 1.00000 247 -2.1679 1.00000 248 -2.0033 1.00000 249 -1.9957 1.00000 250 -1.9927 1.00000 251 -1.9740 1.00000 252 -1.9731 1.00000 253 -1.9715 1.00000 254 -1.9285 1.00000 255 -1.9134 1.00000 256 -1.9081 1.00000 257 -1.8968 1.00000 258 -1.8841 1.00000 259 -1.8802 1.00000 260 -1.8786 1.00000 261 -1.8773 1.00000 262 -1.8503 1.00000 263 -1.8481 1.00000 264 -1.8466 1.00000 265 -1.8443 1.00000 266 -1.8425 1.00000 267 -1.8379 1.00000 268 -1.7641 1.00000 269 -1.6992 1.00000 270 -1.6909 1.00000 271 -1.6895 1.00000 272 -1.6756 1.00000 273 -1.6592 1.00000 274 -1.6573 1.00000 275 -1.6177 1.00000 276 -1.6072 1.00000 277 -1.6019 1.00000 278 -1.5983 1.00000 279 -1.5810 1.00000 280 -1.5626 1.00000 281 -1.5545 1.00000 282 -1.5479 1.00000 283 -1.5441 1.00000 284 -1.5406 1.00000 285 -1.5391 1.00000 286 -1.5325 1.00000 287 -1.5078 1.00000 288 -1.4081 1.00000 289 -1.4077 1.00000 290 -1.3943 1.00000 291 -1.3920 1.00000 292 -1.3881 1.00000 293 -1.3864 1.00000 294 -1.3628 1.00000 295 -1.2933 1.00000 296 -1.2891 1.00000 297 -1.2770 1.00000 298 -1.0996 1.00000 299 -1.0942 1.00000 300 -1.0694 1.00000 301 -0.8998 1.00000 302 -0.8910 1.00000 303 -0.8700 1.00000 304 -0.8642 1.00000 305 -0.8617 1.00000 306 -0.8582 1.00000 307 -0.8145 1.00000 308 -0.8122 1.00000 309 -0.7818 1.00000 310 -0.6743 1.00000 311 -0.6680 1.00000 312 -0.6641 1.00000 313 -0.6587 1.00000 314 -0.6560 1.00000 315 -0.5910 1.00000 316 -0.5619 1.00000 317 -0.5524 1.00000 318 -0.4905 1.00002 319 -0.4664 1.00031 320 -0.4643 1.00038 321 -0.4569 1.00078 322 -0.3596 0.93817 323 -0.3494 0.83414 324 -0.3051 0.15969 325 -0.3021 0.12531 326 -0.2882 0.01354 327 -0.2869 0.00666 328 -0.2855 0.00017 329 -0.2830 -0.00969 330 -0.2829 -0.01004 331 -0.2794 -0.02080 332 -0.2768 -0.02656 333 -0.2763 -0.02756 334 -0.2748 -0.02988 335 -0.2563 -0.03083 336 -0.2404 -0.01677 337 -0.2376 -0.01448 338 -0.2349 -0.01252 339 -0.0857 -0.00000 340 -0.0815 -0.00000 341 -0.0693 -0.00000 342 -0.0615 -0.00000 343 -0.0593 -0.00000 344 -0.0566 -0.00000 345 -0.0529 -0.00000 346 -0.0526 -0.00000 347 -0.0350 -0.00000 348 -0.0336 -0.00000 349 -0.0293 -0.00000 350 -0.0257 -0.00000 351 -0.0231 -0.00000 352 -0.0206 -0.00000 353 0.1127 -0.00000 354 0.2363 -0.00000 355 0.2389 -0.00000 356 0.2440 -0.00000 357 0.2640 -0.00000 358 0.2654 -0.00000 359 0.2751 -0.00000 360 0.3752 -0.00000 361 0.6095 -0.00000 362 0.6137 -0.00000 363 0.6661 -0.00000 364 1.7240 0.00000 365 1.7255 0.00000 366 1.7273 0.00000 367 1.7296 0.00000 368 1.7308 0.00000 369 1.7313 0.00000 370 1.9140 0.00000 371 2.0110 0.00000 372 2.0378 0.00000 373 2.0482 0.00000 374 2.0616 0.00000 375 2.0651 0.00000 376 2.0735 0.00000 377 2.0788 0.00000 378 2.1655 0.00000 379 2.2419 0.00000 380 2.2459 0.00000 381 2.2530 0.00000 382 2.2627 0.00000 383 2.2693 0.00000 384 2.2835 0.00000 385 2.3282 0.00000 386 2.3978 0.00000 387 2.4077 0.00000 388 2.4413 0.00000 389 2.7418 0.00000 390 2.7483 0.00000 391 2.7541 0.00000 392 3.3500 0.00000 393 3.3740 0.00000 394 3.3784 0.00000 395 3.3861 0.00000 396 3.4011 0.00000 397 3.4865 0.00000 398 4.0780 0.00000 399 4.1797 0.00000 400 4.2572 0.00000 401 4.3571 0.00000 402 4.3819 0.00000 403 4.4497 0.00000 404 4.6584 0.00000 405 5.1204 0.00000 406 5.1749 0.00000 407 5.2009 0.00000 408 5.2162 0.00000 409 5.2417 0.00000 410 5.2577 0.00000 411 5.2664 0.00000 412 5.3392 0.00000 413 5.4489 0.00000 414 5.6107 0.00000 415 5.6448 0.00000 416 5.7358 0.00000 417 5.7362 0.00000 418 5.7675 0.00000 419 5.8015 0.00000 420 5.9194 0.00000 421 5.9706 0.00000 422 6.0785 0.00000 423 6.0817 0.00000 424 6.2062 0.00000 425 6.2478 0.00000 426 6.2933 0.00000 427 6.3171 0.00000 428 6.3647 0.00000 429 6.3964 0.00000 430 6.5281 0.00000 431 6.7329 0.00000 432 6.8256 0.00000 433 6.8423 0.00000 434 6.8918 0.00000 435 6.9763 0.00000 436 7.0432 0.00000 437 7.1356 0.00000 438 7.2140 0.00000 439 7.3184 0.00000 440 7.3947 0.00000 441 7.4018 0.00000 442 7.4722 0.00000 443 7.5335 0.00000 444 7.5512 0.00000 445 7.5872 0.00000 446 7.6193 0.00000 447 8.7276 0.00000 448 8.9129 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0537 1.00000 2 -22.4372 1.00000 3 -21.6794 1.00000 4 -20.3100 1.00000 5 -10.4530 1.00000 6 -10.1826 1.00000 7 -9.7204 1.00000 8 -9.7051 1.00000 9 -9.0314 1.00000 10 -8.4237 1.00000 11 -8.4204 1.00000 12 -8.3580 1.00000 13 -7.7678 1.00000 14 -7.6771 1.00000 15 -7.5320 1.00000 16 -7.5295 1.00000 17 -7.4012 1.00000 18 -7.2306 1.00000 19 -7.2184 1.00000 20 -7.1949 1.00000 21 -7.1893 1.00000 22 -7.1865 1.00000 23 -7.0324 1.00000 24 -7.0135 1.00000 25 -6.9603 1.00000 26 -6.9261 1.00000 27 -6.8547 1.00000 28 -6.8508 1.00000 29 -6.8103 1.00000 30 -6.7904 1.00000 31 -6.7823 1.00000 32 -6.6874 1.00000 33 -6.6753 1.00000 34 -6.6440 1.00000 35 -6.5736 1.00000 36 -6.5683 1.00000 37 -6.5531 1.00000 38 -6.4648 1.00000 39 -6.4529 1.00000 40 -6.4489 1.00000 41 -6.4299 1.00000 42 -6.4248 1.00000 43 -6.3244 1.00000 44 -6.3188 1.00000 45 -6.3020 1.00000 46 -6.2654 1.00000 47 -6.2099 1.00000 48 -6.2077 1.00000 49 -6.1538 1.00000 50 -6.1456 1.00000 51 -6.1298 1.00000 52 -6.1149 1.00000 53 -6.1012 1.00000 54 -6.0946 1.00000 55 -6.0896 1.00000 56 -6.0649 1.00000 57 -6.0608 1.00000 58 -6.0557 1.00000 59 -6.0516 1.00000 60 -6.0432 1.00000 61 -6.0398 1.00000 62 -6.0363 1.00000 63 -6.0346 1.00000 64 -6.0121 1.00000 65 -5.9579 1.00000 66 -5.9536 1.00000 67 -5.8906 1.00000 68 -5.8792 1.00000 69 -5.8403 1.00000 70 -5.8151 1.00000 71 -5.7832 1.00000 72 -5.7519 1.00000 73 -5.7077 1.00000 74 -5.6995 1.00000 75 -5.6985 1.00000 76 -5.6502 1.00000 77 -5.6238 1.00000 78 -5.6169 1.00000 79 -5.5023 1.00000 80 -5.4991 1.00000 81 -5.3929 1.00000 82 -5.3861 1.00000 83 -5.3356 1.00000 84 -5.3289 1.00000 85 -5.3005 1.00000 86 -5.2788 1.00000 87 -5.2657 1.00000 88 -5.1773 1.00000 89 -5.1724 1.00000 90 -5.1593 1.00000 91 -5.1543 1.00000 92 -5.1198 1.00000 93 -5.1001 1.00000 94 -5.0941 1.00000 95 -5.0836 1.00000 96 -5.0464 1.00000 97 -4.9953 1.00000 98 -4.9835 1.00000 99 -4.9514 1.00000 100 -4.9230 1.00000 101 -4.8947 1.00000 102 -4.8807 1.00000 103 -4.8681 1.00000 104 -4.8451 1.00000 105 -4.8367 1.00000 106 -4.8186 1.00000 107 -4.8073 1.00000 108 -4.7730 1.00000 109 -4.7196 1.00000 110 -4.7100 1.00000 111 -4.6888 1.00000 112 -4.6668 1.00000 113 -4.6527 1.00000 114 -4.6386 1.00000 115 -4.5997 1.00000 116 -4.5871 1.00000 117 -4.5546 1.00000 118 -4.4623 1.00000 119 -4.4589 1.00000 120 -4.4353 1.00000 121 -4.4208 1.00000 122 -4.4114 1.00000 123 -4.3442 1.00000 124 -4.3382 1.00000 125 -4.2855 1.00000 126 -4.2541 1.00000 127 -4.2515 1.00000 128 -4.2484 1.00000 129 -4.2420 1.00000 130 -4.2231 1.00000 131 -4.1972 1.00000 132 -4.1516 1.00000 133 -4.1466 1.00000 134 -4.1448 1.00000 135 -4.1352 1.00000 136 -4.1244 1.00000 137 -4.0917 1.00000 138 -4.0864 1.00000 139 -4.0736 1.00000 140 -4.0535 1.00000 141 -4.0488 1.00000 142 -4.0202 1.00000 143 -4.0176 1.00000 144 -3.9874 1.00000 145 -3.9615 1.00000 146 -3.9395 1.00000 147 -3.8645 1.00000 148 -3.8528 1.00000 149 -3.8444 1.00000 150 -3.8397 1.00000 151 -3.8303 1.00000 152 -3.8279 1.00000 153 -3.8047 1.00000 154 -3.7655 1.00000 155 -3.7596 1.00000 156 -3.7339 1.00000 157 -3.7138 1.00000 158 -3.7082 1.00000 159 -3.6947 1.00000 160 -3.6873 1.00000 161 -3.6511 1.00000 162 -3.6447 1.00000 163 -3.6406 1.00000 164 -3.6293 1.00000 165 -3.6257 1.00000 166 -3.6137 1.00000 167 -3.5882 1.00000 168 -3.5805 1.00000 169 -3.5776 1.00000 170 -3.5301 1.00000 171 -3.5234 1.00000 172 -3.5063 1.00000 173 -3.4950 1.00000 174 -3.4890 1.00000 175 -3.4796 1.00000 176 -3.4591 1.00000 177 -3.4535 1.00000 178 -3.4448 1.00000 179 -3.4371 1.00000 180 -3.4320 1.00000 181 -3.3790 1.00000 182 -3.3672 1.00000 183 -3.3447 1.00000 184 -3.3340 1.00000 185 -3.3237 1.00000 186 -3.3159 1.00000 187 -3.3070 1.00000 188 -3.3001 1.00000 189 -3.2882 1.00000 190 -3.2855 1.00000 191 -3.2782 1.00000 192 -3.2699 1.00000 193 -3.2530 1.00000 194 -3.2510 1.00000 195 -3.2357 1.00000 196 -3.2230 1.00000 197 -3.1939 1.00000 198 -3.1753 1.00000 199 -3.1332 1.00000 200 -3.0939 1.00000 201 -3.0737 1.00000 202 -3.0553 1.00000 203 -2.9963 1.00000 204 -2.9887 1.00000 205 -2.9777 1.00000 206 -2.9716 1.00000 207 -2.9623 1.00000 208 -2.9477 1.00000 209 -2.8759 1.00000 210 -2.8569 1.00000 211 -2.8554 1.00000 212 -2.8489 1.00000 213 -2.8420 1.00000 214 -2.7048 1.00000 215 -2.6968 1.00000 216 -2.6902 1.00000 217 -2.6834 1.00000 218 -2.6644 1.00000 219 -2.6505 1.00000 220 -2.6428 1.00000 221 -2.5324 1.00000 222 -2.5234 1.00000 223 -2.5186 1.00000 224 -2.5144 1.00000 225 -2.5077 1.00000 226 -2.5038 1.00000 227 -2.5000 1.00000 228 -2.4938 1.00000 229 -2.4933 1.00000 230 -2.4870 1.00000 231 -2.4788 1.00000 232 -2.4539 1.00000 233 -2.4258 1.00000 234 -2.4186 1.00000 235 -2.4066 1.00000 236 -2.3999 1.00000 237 -2.3201 1.00000 238 -2.3134 1.00000 239 -2.3043 1.00000 240 -2.2953 1.00000 241 -2.2613 1.00000 242 -2.2383 1.00000 243 -2.2338 1.00000 244 -2.1763 1.00000 245 -2.1285 1.00000 246 -2.1060 1.00000 247 -2.1028 1.00000 248 -2.0674 1.00000 249 -2.0525 1.00000 250 -2.0339 1.00000 251 -2.0290 1.00000 252 -1.9403 1.00000 253 -1.9327 1.00000 254 -1.9232 1.00000 255 -1.9103 1.00000 256 -1.8539 1.00000 257 -1.8465 1.00000 258 -1.8004 1.00000 259 -1.7350 1.00000 260 -1.7299 1.00000 261 -1.7224 1.00000 262 -1.7131 1.00000 263 -1.7045 1.00000 264 -1.6934 1.00000 265 -1.6854 1.00000 266 -1.6533 1.00000 267 -1.6296 1.00000 268 -1.5579 1.00000 269 -1.5464 1.00000 270 -1.5342 1.00000 271 -1.5321 1.00000 272 -1.5228 1.00000 273 -1.5142 1.00000 274 -1.4724 1.00000 275 -1.4655 1.00000 276 -1.4460 1.00000 277 -1.4388 1.00000 278 -1.4354 1.00000 279 -1.4303 1.00000 280 -1.4266 1.00000 281 -1.4062 1.00000 282 -1.3946 1.00000 283 -1.3861 1.00000 284 -1.3653 1.00000 285 -1.3410 1.00000 286 -1.3291 1.00000 287 -1.3151 1.00000 288 -1.2779 1.00000 289 -1.2619 1.00000 290 -1.2428 1.00000 291 -1.2385 1.00000 292 -1.1870 1.00000 293 -1.1791 1.00000 294 -1.1746 1.00000 295 -1.1734 1.00000 296 -1.1494 1.00000 297 -1.1172 1.00000 298 -1.0169 1.00000 299 -1.0031 1.00000 300 -0.9811 1.00000 301 -0.9661 1.00000 302 -0.9539 1.00000 303 -0.9482 1.00000 304 -0.9287 1.00000 305 -0.9038 1.00000 306 -0.8835 1.00000 307 -0.8444 1.00000 308 -0.8384 1.00000 309 -0.8183 1.00000 310 -0.7760 1.00000 311 -0.7659 1.00000 312 -0.7639 1.00000 313 -0.7415 1.00000 314 -0.7141 1.00000 315 -0.6963 1.00000 316 -0.6937 1.00000 317 -0.6490 1.00000 318 -0.6434 1.00000 319 -0.6353 1.00000 320 -0.6294 1.00000 321 -0.5849 1.00000 322 -0.5792 1.00000 323 -0.5469 1.00000 324 -0.5358 1.00000 325 -0.5177 1.00000 326 -0.5128 1.00000 327 -0.5090 1.00000 328 -0.5042 1.00000 329 -0.4958 1.00001 330 -0.4678 1.00026 331 -0.4639 1.00039 332 -0.4559 1.00085 333 -0.4538 1.00103 334 -0.4360 1.00444 335 -0.4327 1.00563 336 -0.3846 1.03427 337 -0.3478 0.81375 338 -0.3246 0.44977 339 -0.3156 0.30476 340 -0.3032 0.13702 341 -0.2636 -0.03504 342 -0.2590 -0.03280 343 -0.2526 -0.02772 344 -0.2518 -0.02700 345 -0.2421 -0.01814 346 -0.2386 -0.01530 347 -0.2207 -0.00502 348 -0.2197 -0.00467 349 -0.0951 -0.00000 350 -0.0684 -0.00000 351 -0.0611 -0.00000 352 -0.0224 -0.00000 353 -0.0133 -0.00000 354 0.0023 -0.00000 355 0.0094 -0.00000 356 0.0163 -0.00000 357 0.2122 -0.00000 358 0.3218 -0.00000 359 0.3386 -0.00000 360 0.3412 -0.00000 361 0.4504 -0.00000 362 0.4977 -0.00000 363 0.5121 -0.00000 364 0.5207 -0.00000 365 0.6210 -0.00000 366 1.1593 0.00000 367 1.2687 0.00000 368 1.2766 0.00000 369 1.3489 0.00000 370 1.4609 0.00000 371 1.5549 0.00000 372 1.6040 0.00000 373 1.6438 0.00000 374 1.6460 0.00000 375 1.7407 0.00000 376 1.8459 0.00000 377 1.9656 0.00000 378 1.9781 0.00000 379 2.1426 0.00000 380 2.1490 0.00000 381 2.1844 0.00000 382 2.6319 0.00000 383 2.6521 0.00000 384 2.6696 0.00000 385 2.7029 0.00000 386 2.8528 0.00000 387 2.9798 0.00000 388 3.1884 0.00000 389 3.1900 0.00000 390 3.2288 0.00000 391 3.2526 0.00000 392 3.6597 0.00000 393 3.6990 0.00000 394 3.7840 0.00000 395 3.8509 0.00000 396 3.9241 0.00000 397 3.9687 0.00000 398 3.9964 0.00000 399 4.1132 0.00000 400 4.1337 0.00000 401 4.5765 0.00000 402 4.8981 0.00000 403 4.9225 0.00000 404 4.9422 0.00000 405 5.0842 0.00000 406 5.1244 0.00000 407 5.1583 0.00000 408 5.2476 0.00000 409 5.3098 0.00000 410 5.3416 0.00000 411 5.3553 0.00000 412 5.4253 0.00000 413 5.5953 0.00000 414 5.6315 0.00000 415 5.6686 0.00000 416 5.7578 0.00000 417 5.8112 0.00000 418 5.8250 0.00000 419 5.8460 0.00000 420 5.8585 0.00000 421 5.8629 0.00000 422 5.8743 0.00000 423 5.9229 0.00000 424 5.9657 0.00000 425 5.9973 0.00000 426 6.1322 0.00000 427 6.2264 0.00000 428 6.2673 0.00000 429 6.3973 0.00000 430 6.4387 0.00000 431 6.4690 0.00000 432 6.5845 0.00000 433 6.6024 0.00000 434 6.6285 0.00000 435 6.6568 0.00000 436 6.6707 0.00000 437 6.6832 0.00000 438 6.7192 0.00000 439 6.7739 0.00000 440 6.7999 0.00000 441 6.8130 0.00000 442 6.8833 0.00000 443 6.9432 0.00000 444 7.1148 0.00000 445 7.1898 0.00000 446 7.2633 0.00000 447 7.3679 0.00000 448 7.4538 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0538 1.00000 2 -22.4372 1.00000 3 -21.6794 1.00000 4 -20.3101 1.00000 5 -10.4531 1.00000 6 -10.1825 1.00000 7 -9.7184 1.00000 8 -9.7069 1.00000 9 -9.0316 1.00000 10 -8.4240 1.00000 11 -8.4197 1.00000 12 -8.3580 1.00000 13 -7.7641 1.00000 14 -7.6828 1.00000 15 -7.5313 1.00000 16 -7.5291 1.00000 17 -7.4034 1.00000 18 -7.2302 1.00000 19 -7.2175 1.00000 20 -7.1960 1.00000 21 -7.1901 1.00000 22 -7.1855 1.00000 23 -7.0293 1.00000 24 -7.0129 1.00000 25 -6.9606 1.00000 26 -6.9267 1.00000 27 -6.8550 1.00000 28 -6.8504 1.00000 29 -6.8100 1.00000 30 -6.7900 1.00000 31 -6.7819 1.00000 32 -6.6879 1.00000 33 -6.6763 1.00000 34 -6.6448 1.00000 35 -6.5740 1.00000 36 -6.5682 1.00000 37 -6.5557 1.00000 38 -6.4655 1.00000 39 -6.4530 1.00000 40 -6.4485 1.00000 41 -6.4306 1.00000 42 -6.4238 1.00000 43 -6.3264 1.00000 44 -6.3184 1.00000 45 -6.3021 1.00000 46 -6.2650 1.00000 47 -6.2086 1.00000 48 -6.2050 1.00000 49 -6.1521 1.00000 50 -6.1438 1.00000 51 -6.1302 1.00000 52 -6.1146 1.00000 53 -6.1014 1.00000 54 -6.0947 1.00000 55 -6.0901 1.00000 56 -6.0674 1.00000 57 -6.0618 1.00000 58 -6.0531 1.00000 59 -6.0500 1.00000 60 -6.0439 1.00000 61 -6.0379 1.00000 62 -6.0362 1.00000 63 -6.0327 1.00000 64 -6.0103 1.00000 65 -5.9587 1.00000 66 -5.9539 1.00000 67 -5.8923 1.00000 68 -5.8797 1.00000 69 -5.8429 1.00000 70 -5.8151 1.00000 71 -5.7825 1.00000 72 -5.7515 1.00000 73 -5.7074 1.00000 74 -5.6992 1.00000 75 -5.6963 1.00000 76 -5.6487 1.00000 77 -5.6255 1.00000 78 -5.6179 1.00000 79 -5.5035 1.00000 80 -5.4995 1.00000 81 -5.3911 1.00000 82 -5.3879 1.00000 83 -5.3329 1.00000 84 -5.3287 1.00000 85 -5.2948 1.00000 86 -5.2791 1.00000 87 -5.2734 1.00000 88 -5.1779 1.00000 89 -5.1728 1.00000 90 -5.1603 1.00000 91 -5.1538 1.00000 92 -5.1102 1.00000 93 -5.1012 1.00000 94 -5.0851 1.00000 95 -5.0830 1.00000 96 -5.0679 1.00000 97 -4.9894 1.00000 98 -4.9823 1.00000 99 -4.9433 1.00000 100 -4.9236 1.00000 101 -4.9129 1.00000 102 -4.8833 1.00000 103 -4.8634 1.00000 104 -4.8427 1.00000 105 -4.8393 1.00000 106 -4.8242 1.00000 107 -4.8082 1.00000 108 -4.7515 1.00000 109 -4.7157 1.00000 110 -4.7119 1.00000 111 -4.6890 1.00000 112 -4.6766 1.00000 113 -4.6569 1.00000 114 -4.6360 1.00000 115 -4.6016 1.00000 116 -4.5907 1.00000 117 -4.5568 1.00000 118 -4.4628 1.00000 119 -4.4587 1.00000 120 -4.4464 1.00000 121 -4.4208 1.00000 122 -4.4060 1.00000 123 -4.3441 1.00000 124 -4.3312 1.00000 125 -4.2821 1.00000 126 -4.2568 1.00000 127 -4.2487 1.00000 128 -4.2449 1.00000 129 -4.2283 1.00000 130 -4.2217 1.00000 131 -4.2085 1.00000 132 -4.1516 1.00000 133 -4.1468 1.00000 134 -4.1420 1.00000 135 -4.1412 1.00000 136 -4.1221 1.00000 137 -4.0892 1.00000 138 -4.0855 1.00000 139 -4.0729 1.00000 140 -4.0597 1.00000 141 -4.0431 1.00000 142 -4.0227 1.00000 143 -4.0135 1.00000 144 -3.9771 1.00000 145 -3.9589 1.00000 146 -3.9498 1.00000 147 -3.8625 1.00000 148 -3.8535 1.00000 149 -3.8424 1.00000 150 -3.8393 1.00000 151 -3.8307 1.00000 152 -3.8287 1.00000 153 -3.8025 1.00000 154 -3.7634 1.00000 155 -3.7599 1.00000 156 -3.7349 1.00000 157 -3.7146 1.00000 158 -3.7098 1.00000 159 -3.6952 1.00000 160 -3.6875 1.00000 161 -3.6550 1.00000 162 -3.6465 1.00000 163 -3.6415 1.00000 164 -3.6321 1.00000 165 -3.6248 1.00000 166 -3.6152 1.00000 167 -3.5935 1.00000 168 -3.5859 1.00000 169 -3.5802 1.00000 170 -3.5304 1.00000 171 -3.5245 1.00000 172 -3.5034 1.00000 173 -3.4979 1.00000 174 -3.4892 1.00000 175 -3.4835 1.00000 176 -3.4618 1.00000 177 -3.4599 1.00000 178 -3.4461 1.00000 179 -3.4402 1.00000 180 -3.4328 1.00000 181 -3.3776 1.00000 182 -3.3658 1.00000 183 -3.3454 1.00000 184 -3.3311 1.00000 185 -3.3272 1.00000 186 -3.3158 1.00000 187 -3.3049 1.00000 188 -3.3001 1.00000 189 -3.2864 1.00000 190 -3.2806 1.00000 191 -3.2752 1.00000 192 -3.2637 1.00000 193 -3.2542 1.00000 194 -3.2477 1.00000 195 -3.2375 1.00000 196 -3.2263 1.00000 197 -3.1909 1.00000 198 -3.1750 1.00000 199 -3.1343 1.00000 200 -3.0883 1.00000 201 -3.0720 1.00000 202 -3.0660 1.00000 203 -2.9984 1.00000 204 -2.9868 1.00000 205 -2.9822 1.00000 206 -2.9703 1.00000 207 -2.9644 1.00000 208 -2.9378 1.00000 209 -2.8757 1.00000 210 -2.8571 1.00000 211 -2.8526 1.00000 212 -2.8467 1.00000 213 -2.8382 1.00000 214 -2.7056 1.00000 215 -2.6991 1.00000 216 -2.6899 1.00000 217 -2.6851 1.00000 218 -2.6726 1.00000 219 -2.6493 1.00000 220 -2.6416 1.00000 221 -2.5326 1.00000 222 -2.5247 1.00000 223 -2.5207 1.00000 224 -2.5147 1.00000 225 -2.5068 1.00000 226 -2.5029 1.00000 227 -2.4996 1.00000 228 -2.4979 1.00000 229 -2.4953 1.00000 230 -2.4920 1.00000 231 -2.4711 1.00000 232 -2.4553 1.00000 233 -2.4281 1.00000 234 -2.4162 1.00000 235 -2.4070 1.00000 236 -2.3980 1.00000 237 -2.3151 1.00000 238 -2.3104 1.00000 239 -2.3067 1.00000 240 -2.3046 1.00000 241 -2.2564 1.00000 242 -2.2378 1.00000 243 -2.2242 1.00000 244 -2.1714 1.00000 245 -2.1297 1.00000 246 -2.1095 1.00000 247 -2.1051 1.00000 248 -2.0634 1.00000 249 -2.0530 1.00000 250 -2.0328 1.00000 251 -2.0283 1.00000 252 -1.9376 1.00000 253 -1.9317 1.00000 254 -1.9303 1.00000 255 -1.9106 1.00000 256 -1.8512 1.00000 257 -1.8467 1.00000 258 -1.7999 1.00000 259 -1.7394 1.00000 260 -1.7292 1.00000 261 -1.7222 1.00000 262 -1.7147 1.00000 263 -1.7016 1.00000 264 -1.6924 1.00000 265 -1.6820 1.00000 266 -1.6540 1.00000 267 -1.6320 1.00000 268 -1.5599 1.00000 269 -1.5427 1.00000 270 -1.5350 1.00000 271 -1.5310 1.00000 272 -1.5215 1.00000 273 -1.5171 1.00000 274 -1.4716 1.00000 275 -1.4645 1.00000 276 -1.4495 1.00000 277 -1.4417 1.00000 278 -1.4357 1.00000 279 -1.4286 1.00000 280 -1.4250 1.00000 281 -1.4068 1.00000 282 -1.3947 1.00000 283 -1.3895 1.00000 284 -1.3637 1.00000 285 -1.3417 1.00000 286 -1.3278 1.00000 287 -1.3176 1.00000 288 -1.2797 1.00000 289 -1.2569 1.00000 290 -1.2428 1.00000 291 -1.2383 1.00000 292 -1.1849 1.00000 293 -1.1798 1.00000 294 -1.1739 1.00000 295 -1.1731 1.00000 296 -1.1495 1.00000 297 -1.1189 1.00000 298 -1.0164 1.00000 299 -1.0034 1.00000 300 -0.9773 1.00000 301 -0.9670 1.00000 302 -0.9521 1.00000 303 -0.9495 1.00000 304 -0.9304 1.00000 305 -0.9053 1.00000 306 -0.8818 1.00000 307 -0.8488 1.00000 308 -0.8396 1.00000 309 -0.8176 1.00000 310 -0.7769 1.00000 311 -0.7650 1.00000 312 -0.7638 1.00000 313 -0.7407 1.00000 314 -0.7147 1.00000 315 -0.6973 1.00000 316 -0.6916 1.00000 317 -0.6477 1.00000 318 -0.6439 1.00000 319 -0.6353 1.00000 320 -0.6316 1.00000 321 -0.5856 1.00000 322 -0.5783 1.00000 323 -0.5462 1.00000 324 -0.5393 1.00000 325 -0.5177 1.00000 326 -0.5133 1.00000 327 -0.5078 1.00000 328 -0.5053 1.00000 329 -0.4961 1.00001 330 -0.4659 1.00032 331 -0.4629 1.00044 332 -0.4571 1.00076 333 -0.4539 1.00102 334 -0.4348 1.00488 335 -0.4296 1.00698 336 -0.3834 1.03344 337 -0.3452 0.77942 338 -0.3223 0.41203 339 -0.3139 0.27808 340 -0.3012 0.11521 341 -0.2627 -0.03474 342 -0.2582 -0.03223 343 -0.2519 -0.02712 344 -0.2495 -0.02493 345 -0.2429 -0.01884 346 -0.2376 -0.01448 347 -0.2216 -0.00533 348 -0.2187 -0.00435 349 -0.0944 -0.00000 350 -0.0684 -0.00000 351 -0.0617 -0.00000 352 -0.0251 -0.00000 353 -0.0156 -0.00000 354 0.0006 -0.00000 355 0.0090 -0.00000 356 0.0155 -0.00000 357 0.2155 -0.00000 358 0.3227 -0.00000 359 0.3380 -0.00000 360 0.3415 -0.00000 361 0.4485 -0.00000 362 0.4985 -0.00000 363 0.5111 -0.00000 364 0.5234 -0.00000 365 0.6221 -0.00000 366 1.1565 0.00000 367 1.2688 0.00000 368 1.2769 0.00000 369 1.3542 0.00000 370 1.4561 0.00000 371 1.5529 0.00000 372 1.5998 0.00000 373 1.6439 0.00000 374 1.6457 0.00000 375 1.7385 0.00000 376 1.8531 0.00000 377 1.9660 0.00000 378 1.9744 0.00000 379 2.1416 0.00000 380 2.1490 0.00000 381 2.1814 0.00000 382 2.6336 0.00000 383 2.6546 0.00000 384 2.6604 0.00000 385 2.7093 0.00000 386 2.8593 0.00000 387 2.9589 0.00000 388 3.1890 0.00000 389 3.1904 0.00000 390 3.2273 0.00000 391 3.2557 0.00000 392 3.6533 0.00000 393 3.6984 0.00000 394 3.8135 0.00000 395 3.8484 0.00000 396 3.9088 0.00000 397 3.9675 0.00000 398 4.0122 0.00000 399 4.1157 0.00000 400 4.1297 0.00000 401 4.5404 0.00000 402 4.9171 0.00000 403 4.9224 0.00000 404 4.9760 0.00000 405 5.0545 0.00000 406 5.1147 0.00000 407 5.1309 0.00000 408 5.2761 0.00000 409 5.3291 0.00000 410 5.3348 0.00000 411 5.3913 0.00000 412 5.4281 0.00000 413 5.5974 0.00000 414 5.6208 0.00000 415 5.6838 0.00000 416 5.7359 0.00000 417 5.8041 0.00000 418 5.8440 0.00000 419 5.8542 0.00000 420 5.8596 0.00000 421 5.8675 0.00000 422 5.8854 0.00000 423 5.9230 0.00000 424 5.9772 0.00000 425 6.0023 0.00000 426 6.0896 0.00000 427 6.2101 0.00000 428 6.2841 0.00000 429 6.3596 0.00000 430 6.4117 0.00000 431 6.4875 0.00000 432 6.5113 0.00000 433 6.6208 0.00000 434 6.6343 0.00000 435 6.6524 0.00000 436 6.6718 0.00000 437 6.7026 0.00000 438 6.7234 0.00000 439 6.7690 0.00000 440 6.7942 0.00000 441 6.8360 0.00000 442 6.8414 0.00000 443 7.0270 0.00000 444 7.0852 0.00000 445 7.1863 0.00000 446 7.2342 0.00000 447 7.3280 0.00000 448 7.3549 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.0538 1.00000 2 -22.4372 1.00000 3 -21.6794 1.00000 4 -20.3101 1.00000 5 -10.4531 1.00000 6 -10.1826 1.00000 7 -9.7190 1.00000 8 -9.7065 1.00000 9 -9.0322 1.00000 10 -8.4217 1.00000 11 -8.4201 1.00000 12 -8.3586 1.00000 13 -7.7710 1.00000 14 -7.6738 1.00000 15 -7.5321 1.00000 16 -7.5274 1.00000 17 -7.4044 1.00000 18 -7.2314 1.00000 19 -7.2186 1.00000 20 -7.1952 1.00000 21 -7.1939 1.00000 22 -7.1850 1.00000 23 -7.0372 1.00000 24 -7.0101 1.00000 25 -6.9599 1.00000 26 -6.9249 1.00000 27 -6.8534 1.00000 28 -6.8522 1.00000 29 -6.8109 1.00000 30 -6.7883 1.00000 31 -6.7787 1.00000 32 -6.6886 1.00000 33 -6.6781 1.00000 34 -6.6438 1.00000 35 -6.5716 1.00000 36 -6.5687 1.00000 37 -6.5545 1.00000 38 -6.4613 1.00000 39 -6.4531 1.00000 40 -6.4515 1.00000 41 -6.4313 1.00000 42 -6.4285 1.00000 43 -6.3235 1.00000 44 -6.3216 1.00000 45 -6.3017 1.00000 46 -6.2643 1.00000 47 -6.2099 1.00000 48 -6.2058 1.00000 49 -6.1463 1.00000 50 -6.1412 1.00000 51 -6.1301 1.00000 52 -6.1125 1.00000 53 -6.1005 1.00000 54 -6.0947 1.00000 55 -6.0874 1.00000 56 -6.0660 1.00000 57 -6.0641 1.00000 58 -6.0555 1.00000 59 -6.0494 1.00000 60 -6.0437 1.00000 61 -6.0375 1.00000 62 -6.0357 1.00000 63 -6.0334 1.00000 64 -6.0105 1.00000 65 -5.9577 1.00000 66 -5.9534 1.00000 67 -5.8915 1.00000 68 -5.8786 1.00000 69 -5.8440 1.00000 70 -5.8180 1.00000 71 -5.7831 1.00000 72 -5.7486 1.00000 73 -5.7061 1.00000 74 -5.6994 1.00000 75 -5.6963 1.00000 76 -5.6479 1.00000 77 -5.6272 1.00000 78 -5.6196 1.00000 79 -5.4998 1.00000 80 -5.4979 1.00000 81 -5.3914 1.00000 82 -5.3860 1.00000 83 -5.3454 1.00000 84 -5.3325 1.00000 85 -5.2968 1.00000 86 -5.2797 1.00000 87 -5.2656 1.00000 88 -5.1833 1.00000 89 -5.1723 1.00000 90 -5.1627 1.00000 91 -5.1581 1.00000 92 -5.1150 1.00000 93 -5.1042 1.00000 94 -5.0903 1.00000 95 -5.0814 1.00000 96 -5.0461 1.00000 97 -5.0029 1.00000 98 -4.9868 1.00000 99 -4.9489 1.00000 100 -4.9255 1.00000 101 -4.8821 1.00000 102 -4.8714 1.00000 103 -4.8642 1.00000 104 -4.8415 1.00000 105 -4.8368 1.00000 106 -4.8174 1.00000 107 -4.8090 1.00000 108 -4.7747 1.00000 109 -4.7185 1.00000 110 -4.7098 1.00000 111 -4.6904 1.00000 112 -4.6864 1.00000 113 -4.6570 1.00000 114 -4.6355 1.00000 115 -4.6018 1.00000 116 -4.5835 1.00000 117 -4.5475 1.00000 118 -4.4668 1.00000 119 -4.4615 1.00000 120 -4.4559 1.00000 121 -4.4187 1.00000 122 -4.4072 1.00000 123 -4.3403 1.00000 124 -4.3267 1.00000 125 -4.2751 1.00000 126 -4.2554 1.00000 127 -4.2473 1.00000 128 -4.2435 1.00000 129 -4.2276 1.00000 130 -4.2241 1.00000 131 -4.2058 1.00000 132 -4.1478 1.00000 133 -4.1461 1.00000 134 -4.1363 1.00000 135 -4.1343 1.00000 136 -4.1277 1.00000 137 -4.0851 1.00000 138 -4.0804 1.00000 139 -4.0751 1.00000 140 -4.0631 1.00000 141 -4.0485 1.00000 142 -4.0269 1.00000 143 -4.0211 1.00000 144 -3.9877 1.00000 145 -3.9658 1.00000 146 -3.9472 1.00000 147 -3.8622 1.00000 148 -3.8499 1.00000 149 -3.8430 1.00000 150 -3.8383 1.00000 151 -3.8298 1.00000 152 -3.8259 1.00000 153 -3.8027 1.00000 154 -3.7589 1.00000 155 -3.7544 1.00000 156 -3.7353 1.00000 157 -3.7191 1.00000 158 -3.7152 1.00000 159 -3.6942 1.00000 160 -3.6849 1.00000 161 -3.6602 1.00000 162 -3.6489 1.00000 163 -3.6439 1.00000 164 -3.6350 1.00000 165 -3.6275 1.00000 166 -3.6185 1.00000 167 -3.6023 1.00000 168 -3.5907 1.00000 169 -3.5800 1.00000 170 -3.5342 1.00000 171 -3.5281 1.00000 172 -3.5071 1.00000 173 -3.5004 1.00000 174 -3.4882 1.00000 175 -3.4811 1.00000 176 -3.4672 1.00000 177 -3.4622 1.00000 178 -3.4493 1.00000 179 -3.4413 1.00000 180 -3.4325 1.00000 181 -3.3770 1.00000 182 -3.3685 1.00000 183 -3.3470 1.00000 184 -3.3268 1.00000 185 -3.3218 1.00000 186 -3.3152 1.00000 187 -3.3054 1.00000 188 -3.2909 1.00000 189 -3.2859 1.00000 190 -3.2825 1.00000 191 -3.2650 1.00000 192 -3.2562 1.00000 193 -3.2488 1.00000 194 -3.2476 1.00000 195 -3.2351 1.00000 196 -3.2245 1.00000 197 -3.1988 1.00000 198 -3.1744 1.00000 199 -3.1325 1.00000 200 -3.0771 1.00000 201 -3.0760 1.00000 202 -3.0616 1.00000 203 -2.9968 1.00000 204 -2.9902 1.00000 205 -2.9841 1.00000 206 -2.9678 1.00000 207 -2.9603 1.00000 208 -2.9469 1.00000 209 -2.8777 1.00000 210 -2.8594 1.00000 211 -2.8568 1.00000 212 -2.8515 1.00000 213 -2.8365 1.00000 214 -2.7045 1.00000 215 -2.6994 1.00000 216 -2.6896 1.00000 217 -2.6844 1.00000 218 -2.6786 1.00000 219 -2.6496 1.00000 220 -2.6321 1.00000 221 -2.5392 1.00000 222 -2.5260 1.00000 223 -2.5153 1.00000 224 -2.5126 1.00000 225 -2.5059 1.00000 226 -2.5024 1.00000 227 -2.4999 1.00000 228 -2.4979 1.00000 229 -2.4932 1.00000 230 -2.4912 1.00000 231 -2.4677 1.00000 232 -2.4562 1.00000 233 -2.4239 1.00000 234 -2.4147 1.00000 235 -2.4056 1.00000 236 -2.3962 1.00000 237 -2.3192 1.00000 238 -2.3127 1.00000 239 -2.3066 1.00000 240 -2.3031 1.00000 241 -2.2570 1.00000 242 -2.2332 1.00000 243 -2.2256 1.00000 244 -2.1729 1.00000 245 -2.1315 1.00000 246 -2.1099 1.00000 247 -2.1020 1.00000 248 -2.0545 1.00000 249 -2.0516 1.00000 250 -2.0402 1.00000 251 -2.0266 1.00000 252 -1.9369 1.00000 253 -1.9360 1.00000 254 -1.9264 1.00000 255 -1.9104 1.00000 256 -1.8506 1.00000 257 -1.8447 1.00000 258 -1.7957 1.00000 259 -1.7430 1.00000 260 -1.7341 1.00000 261 -1.7293 1.00000 262 -1.7105 1.00000 263 -1.7069 1.00000 264 -1.6908 1.00000 265 -1.6849 1.00000 266 -1.6541 1.00000 267 -1.6235 1.00000 268 -1.5523 1.00000 269 -1.5466 1.00000 270 -1.5399 1.00000 271 -1.5312 1.00000 272 -1.5267 1.00000 273 -1.5221 1.00000 274 -1.4688 1.00000 275 -1.4642 1.00000 276 -1.4478 1.00000 277 -1.4366 1.00000 278 -1.4345 1.00000 279 -1.4294 1.00000 280 -1.4244 1.00000 281 -1.4034 1.00000 282 -1.3960 1.00000 283 -1.3897 1.00000 284 -1.3631 1.00000 285 -1.3414 1.00000 286 -1.3276 1.00000 287 -1.3173 1.00000 288 -1.2808 1.00000 289 -1.2624 1.00000 290 -1.2418 1.00000 291 -1.2396 1.00000 292 -1.1845 1.00000 293 -1.1789 1.00000 294 -1.1739 1.00000 295 -1.1710 1.00000 296 -1.1497 1.00000 297 -1.1176 1.00000 298 -1.0159 1.00000 299 -1.0044 1.00000 300 -0.9839 1.00000 301 -0.9657 1.00000 302 -0.9522 1.00000 303 -0.9496 1.00000 304 -0.9226 1.00000 305 -0.9045 1.00000 306 -0.8842 1.00000 307 -0.8489 1.00000 308 -0.8373 1.00000 309 -0.8175 1.00000 310 -0.7768 1.00000 311 -0.7643 1.00000 312 -0.7635 1.00000 313 -0.7416 1.00000 314 -0.7155 1.00000 315 -0.6974 1.00000 316 -0.6944 1.00000 317 -0.6458 1.00000 318 -0.6423 1.00000 319 -0.6383 1.00000 320 -0.6329 1.00000 321 -0.5858 1.00000 322 -0.5790 1.00000 323 -0.5473 1.00000 324 -0.5380 1.00000 325 -0.5221 1.00000 326 -0.5143 1.00000 327 -0.5106 1.00000 328 -0.5042 1.00000 329 -0.4941 1.00001 330 -0.4659 1.00032 331 -0.4608 1.00054 332 -0.4556 1.00088 333 -0.4539 1.00103 334 -0.4340 1.00516 335 -0.4294 1.00709 336 -0.3854 1.03469 337 -0.3411 0.72134 338 -0.3200 0.37418 339 -0.3087 0.20527 340 -0.3032 0.13784 341 -0.2609 -0.03393 342 -0.2535 -0.02851 343 -0.2503 -0.02566 344 -0.2478 -0.02330 345 -0.2403 -0.01663 346 -0.2339 -0.01177 347 -0.2214 -0.00528 348 -0.2182 -0.00418 349 -0.0913 -0.00000 350 -0.0685 -0.00000 351 -0.0549 -0.00000 352 -0.0324 -0.00000 353 -0.0187 -0.00000 354 -0.0041 -0.00000 355 0.0087 -0.00000 356 0.0107 -0.00000 357 0.2139 -0.00000 358 0.3278 -0.00000 359 0.3389 -0.00000 360 0.3412 -0.00000 361 0.4440 -0.00000 362 0.4932 -0.00000 363 0.5116 -0.00000 364 0.5220 -0.00000 365 0.6210 -0.00000 366 1.1583 0.00000 367 1.2734 0.00000 368 1.2766 0.00000 369 1.3450 0.00000 370 1.4527 0.00000 371 1.5490 0.00000 372 1.6084 0.00000 373 1.6429 0.00000 374 1.6454 0.00000 375 1.7342 0.00000 376 1.8629 0.00000 377 1.9646 0.00000 378 1.9702 0.00000 379 2.1374 0.00000 380 2.1515 0.00000 381 2.1792 0.00000 382 2.6336 0.00000 383 2.6504 0.00000 384 2.6688 0.00000 385 2.7022 0.00000 386 2.8412 0.00000 387 2.9808 0.00000 388 3.1895 0.00000 389 3.1921 0.00000 390 3.2237 0.00000 391 3.2542 0.00000 392 3.6539 0.00000 393 3.7131 0.00000 394 3.7821 0.00000 395 3.8348 0.00000 396 3.9322 0.00000 397 3.9660 0.00000 398 3.9954 0.00000 399 4.1104 0.00000 400 4.1436 0.00000 401 4.5646 0.00000 402 4.9029 0.00000 403 4.9245 0.00000 404 4.9518 0.00000 405 5.0804 0.00000 406 5.1235 0.00000 407 5.1767 0.00000 408 5.2639 0.00000 409 5.3213 0.00000 410 5.3503 0.00000 411 5.3690 0.00000 412 5.4313 0.00000 413 5.5936 0.00000 414 5.6321 0.00000 415 5.6664 0.00000 416 5.7130 0.00000 417 5.7920 0.00000 418 5.8308 0.00000 419 5.8515 0.00000 420 5.8615 0.00000 421 5.8677 0.00000 422 5.8810 0.00000 423 5.9023 0.00000 424 5.9456 0.00000 425 5.9927 0.00000 426 6.0921 0.00000 427 6.2169 0.00000 428 6.3042 0.00000 429 6.3574 0.00000 430 6.4100 0.00000 431 6.5027 0.00000 432 6.5545 0.00000 433 6.6005 0.00000 434 6.6269 0.00000 435 6.6514 0.00000 436 6.6723 0.00000 437 6.6770 0.00000 438 6.7567 0.00000 439 6.7819 0.00000 440 6.7935 0.00000 441 6.8066 0.00000 442 6.9112 0.00000 443 7.0239 0.00000 444 7.1430 0.00000 445 7.1748 0.00000 446 7.2646 0.00000 447 7.3169 0.00000 448 7.4417 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.0538 1.00000 2 -22.4372 1.00000 3 -21.6795 1.00000 4 -20.3101 1.00000 5 -10.4531 1.00000 6 -10.1826 1.00000 7 -9.7149 1.00000 8 -9.2508 1.00000 9 -9.2484 1.00000 10 -9.2399 1.00000 11 -7.9488 1.00000 12 -7.9091 1.00000 13 -7.9045 1.00000 14 -7.6957 1.00000 15 -7.5553 1.00000 16 -7.5463 1.00000 17 -7.5404 1.00000 18 -7.1178 1.00000 19 -7.0790 1.00000 20 -7.0755 1.00000 21 -7.0713 1.00000 22 -7.0660 1.00000 23 -7.0590 1.00000 24 -6.9501 1.00000 25 -6.7889 1.00000 26 -6.7870 1.00000 27 -6.7796 1.00000 28 -6.7734 1.00000 29 -6.7672 1.00000 30 -6.7500 1.00000 31 -6.7142 1.00000 32 -6.7087 1.00000 33 -6.7073 1.00000 34 -6.7053 1.00000 35 -6.7015 1.00000 36 -6.6961 1.00000 37 -6.5714 1.00000 38 -6.5672 1.00000 39 -6.5649 1.00000 40 -6.5614 1.00000 41 -6.5556 1.00000 42 -6.5443 1.00000 43 -6.5129 1.00000 44 -6.5098 1.00000 45 -6.5010 1.00000 46 -6.2706 1.00000 47 -6.2688 1.00000 48 -6.2635 1.00000 49 -6.2615 1.00000 50 -6.2554 1.00000 51 -6.2491 1.00000 52 -6.1562 1.00000 53 -6.1357 1.00000 54 -6.1296 1.00000 55 -6.1193 1.00000 56 -6.0707 1.00000 57 -6.0699 1.00000 58 -6.0675 1.00000 59 -6.0662 1.00000 60 -6.0649 1.00000 61 -6.0608 1.00000 62 -6.0127 1.00000 63 -5.8417 1.00000 64 -5.7940 1.00000 65 -5.7817 1.00000 66 -5.7676 1.00000 67 -5.7624 1.00000 68 -5.7602 1.00000 69 -5.7591 1.00000 70 -5.7546 1.00000 71 -5.7524 1.00000 72 -5.7370 1.00000 73 -5.7183 1.00000 74 -5.7146 1.00000 75 -5.6753 1.00000 76 -5.6343 1.00000 77 -5.6322 1.00000 78 -5.6272 1.00000 79 -5.6119 1.00000 80 -5.6092 1.00000 81 -5.6026 1.00000 82 -5.5027 1.00000 83 -5.4998 1.00000 84 -5.4798 1.00000 85 -5.2904 1.00000 86 -5.2794 1.00000 87 -5.2725 1.00000 88 -5.1974 1.00000 89 -5.1549 1.00000 90 -5.1512 1.00000 91 -5.1487 1.00000 92 -5.1469 1.00000 93 -5.1458 1.00000 94 -5.1418 1.00000 95 -5.1339 1.00000 96 -5.1254 1.00000 97 -5.1178 1.00000 98 -5.0899 1.00000 99 -5.0010 1.00000 100 -4.9945 1.00000 101 -4.9925 1.00000 102 -4.9048 1.00000 103 -4.8797 1.00000 104 -4.8088 1.00000 105 -4.8031 1.00000 106 -4.8006 1.00000 107 -4.7901 1.00000 108 -4.7804 1.00000 109 -4.7739 1.00000 110 -4.7271 1.00000 111 -4.6437 1.00000 112 -4.6416 1.00000 113 -4.6219 1.00000 114 -4.5209 1.00000 115 -4.5160 1.00000 116 -4.4978 1.00000 117 -4.4223 1.00000 118 -4.4191 1.00000 119 -4.4169 1.00000 120 -4.4133 1.00000 121 -4.4119 1.00000 122 -4.4070 1.00000 123 -4.4061 1.00000 124 -4.4032 1.00000 125 -4.3975 1.00000 126 -4.3943 1.00000 127 -4.3929 1.00000 128 -4.3684 1.00000 129 -4.2581 1.00000 130 -4.1357 1.00000 131 -4.1137 1.00000 132 -4.1082 1.00000 133 -4.0899 1.00000 134 -4.0881 1.00000 135 -4.0808 1.00000 136 -4.0755 1.00000 137 -4.0699 1.00000 138 -4.0523 1.00000 139 -4.0380 1.00000 140 -4.0167 1.00000 141 -3.9440 1.00000 142 -3.9398 1.00000 143 -3.9310 1.00000 144 -3.9277 1.00000 145 -3.9209 1.00000 146 -3.9187 1.00000 147 -3.8498 1.00000 148 -3.8448 1.00000 149 -3.8414 1.00000 150 -3.8395 1.00000 151 -3.8387 1.00000 152 -3.8362 1.00000 153 -3.8288 1.00000 154 -3.8150 1.00000 155 -3.8052 1.00000 156 -3.7746 1.00000 157 -3.7648 1.00000 158 -3.7598 1.00000 159 -3.7587 1.00000 160 -3.7441 1.00000 161 -3.7376 1.00000 162 -3.7003 1.00000 163 -3.6890 1.00000 164 -3.6761 1.00000 165 -3.6171 1.00000 166 -3.6144 1.00000 167 -3.5770 1.00000 168 -3.5575 1.00000 169 -3.5539 1.00000 170 -3.5501 1.00000 171 -3.5485 1.00000 172 -3.5426 1.00000 173 -3.5389 1.00000 174 -3.5360 1.00000 175 -3.5319 1.00000 176 -3.5246 1.00000 177 -3.5106 1.00000 178 -3.5072 1.00000 179 -3.4935 1.00000 180 -3.4563 1.00000 181 -3.4529 1.00000 182 -3.4511 1.00000 183 -3.4033 1.00000 184 -3.3976 1.00000 185 -3.3853 1.00000 186 -3.3714 1.00000 187 -3.3688 1.00000 188 -3.3544 1.00000 189 -3.3132 1.00000 190 -3.3082 1.00000 191 -3.2420 1.00000 192 -3.2378 1.00000 193 -3.2161 1.00000 194 -3.2107 1.00000 195 -3.2001 1.00000 196 -3.1419 1.00000 197 -3.1141 1.00000 198 -3.1102 1.00000 199 -3.1073 1.00000 200 -3.1013 1.00000 201 -3.0956 1.00000 202 -3.0765 1.00000 203 -3.0401 1.00000 204 -3.0288 1.00000 205 -3.0047 1.00000 206 -2.9564 1.00000 207 -2.9358 1.00000 208 -2.9319 1.00000 209 -2.8398 1.00000 210 -2.8115 1.00000 211 -2.8068 1.00000 212 -2.6503 1.00000 213 -2.5613 1.00000 214 -2.5513 1.00000 215 -2.5381 1.00000 216 -2.4904 1.00000 217 -2.4836 1.00000 218 -2.4818 1.00000 219 -2.4752 1.00000 220 -2.4710 1.00000 221 -2.4660 1.00000 222 -2.4390 1.00000 223 -2.4326 1.00000 224 -2.4229 1.00000 225 -2.3860 1.00000 226 -2.3765 1.00000 227 -2.3622 1.00000 228 -2.3479 1.00000 229 -2.3381 1.00000 230 -2.3295 1.00000 231 -2.3204 1.00000 232 -2.3164 1.00000 233 -2.3090 1.00000 234 -2.2980 1.00000 235 -2.2912 1.00000 236 -2.2791 1.00000 237 -2.2742 1.00000 238 -2.2055 1.00000 239 -2.1978 1.00000 240 -2.1899 1.00000 241 -2.1812 1.00000 242 -2.1804 1.00000 243 -2.1770 1.00000 244 -2.1664 1.00000 245 -2.1533 1.00000 246 -2.1124 1.00000 247 -2.0553 1.00000 248 -2.0521 1.00000 249 -2.0440 1.00000 250 -2.0386 1.00000 251 -2.0359 1.00000 252 -2.0254 1.00000 253 -2.0151 1.00000 254 -1.9902 1.00000 255 -1.9853 1.00000 256 -1.9752 1.00000 257 -1.9660 1.00000 258 -1.9463 1.00000 259 -1.9417 1.00000 260 -1.9363 1.00000 261 -1.7670 1.00000 262 -1.7100 1.00000 263 -1.6924 1.00000 264 -1.6289 1.00000 265 -1.5976 1.00000 266 -1.5909 1.00000 267 -1.5855 1.00000 268 -1.5464 1.00000 269 -1.5379 1.00000 270 -1.5334 1.00000 271 -1.5306 1.00000 272 -1.5254 1.00000 273 -1.5032 1.00000 274 -1.4377 1.00000 275 -1.4323 1.00000 276 -1.4160 1.00000 277 -1.3310 1.00000 278 -1.3220 1.00000 279 -1.3154 1.00000 280 -1.3109 1.00000 281 -1.3065 1.00000 282 -1.3013 1.00000 283 -1.2976 1.00000 284 -1.2926 1.00000 285 -1.2659 1.00000 286 -1.2117 1.00000 287 -1.1900 1.00000 288 -1.1796 1.00000 289 -1.1677 1.00000 290 -1.1637 1.00000 291 -1.1570 1.00000 292 -1.1512 1.00000 293 -1.1412 1.00000 294 -1.1396 1.00000 295 -1.1368 1.00000 296 -1.1327 1.00000 297 -1.1134 1.00000 298 -1.1052 1.00000 299 -1.1034 1.00000 300 -1.0975 1.00000 301 -1.0552 1.00000 302 -1.0450 1.00000 303 -1.0141 1.00000 304 -0.9394 1.00000 305 -0.8723 1.00000 306 -0.8636 1.00000 307 -0.8542 1.00000 308 -0.8437 1.00000 309 -0.8400 1.00000 310 -0.7930 1.00000 311 -0.7519 1.00000 312 -0.7446 1.00000 313 -0.7361 1.00000 314 -0.6757 1.00000 315 -0.6645 1.00000 316 -0.6623 1.00000 317 -0.6582 1.00000 318 -0.6539 1.00000 319 -0.6348 1.00000 320 -0.6322 1.00000 321 -0.6242 1.00000 322 -0.6072 1.00000 323 -0.5709 1.00000 324 -0.5634 1.00000 325 -0.5592 1.00000 326 -0.5553 1.00000 327 -0.5483 1.00000 328 -0.5403 1.00000 329 -0.5312 1.00000 330 -0.5250 1.00000 331 -0.5140 1.00000 332 -0.5098 1.00000 333 -0.5073 1.00000 334 -0.5036 1.00000 335 -0.5006 1.00001 336 -0.4924 1.00002 337 -0.4888 1.00003 338 -0.4855 1.00004 339 -0.4833 1.00005 340 -0.4608 1.00054 341 -0.4528 1.00113 342 -0.4474 1.00181 343 -0.3383 0.67845 344 -0.2237 -0.00620 345 -0.2164 -0.00366 346 -0.2143 -0.00311 347 -0.2076 -0.00180 348 -0.2042 -0.00135 349 -0.1858 -0.00023 350 -0.1616 -0.00001 351 -0.1607 -0.00001 352 -0.1245 -0.00000 353 0.1061 -0.00000 354 0.1089 -0.00000 355 0.1235 -0.00000 356 0.1272 -0.00000 357 0.1282 -0.00000 358 0.1348 -0.00000 359 0.3313 -0.00000 360 0.3409 -0.00000 361 0.3498 -0.00000 362 0.3536 -0.00000 363 0.3575 -0.00000 364 0.3586 -0.00000 365 0.4657 -0.00000 366 0.4838 -0.00000 367 0.5530 -0.00000 368 0.8725 -0.00000 369 0.8906 -0.00000 370 0.9979 -0.00000 371 1.3810 0.00000 372 1.3916 0.00000 373 1.4016 0.00000 374 1.4127 0.00000 375 1.4163 0.00000 376 1.5669 0.00000 377 2.1197 0.00000 378 2.4215 0.00000 379 2.4412 0.00000 380 2.4878 0.00000 381 2.5674 0.00000 382 2.5978 0.00000 383 2.7276 0.00000 384 2.9597 0.00000 385 2.9635 0.00000 386 2.9657 0.00000 387 3.4298 0.00000 388 3.4343 0.00000 389 3.4423 0.00000 390 3.6557 0.00000 391 3.6665 0.00000 392 3.6854 0.00000 393 3.7065 0.00000 394 3.7138 0.00000 395 3.8487 0.00000 396 3.8952 0.00000 397 3.9045 0.00000 398 3.9158 0.00000 399 4.3062 0.00000 400 4.3149 0.00000 401 4.3258 0.00000 402 4.5540 0.00000 403 4.5835 0.00000 404 4.6109 0.00000 405 4.6275 0.00000 406 4.8238 0.00000 407 4.9958 0.00000 408 5.1593 0.00000 409 5.2618 0.00000 410 5.3015 0.00000 411 5.3993 0.00000 412 5.5511 0.00000 413 5.6675 0.00000 414 5.6877 0.00000 415 5.7044 0.00000 416 5.7328 0.00000 417 5.7809 0.00000 418 5.8143 0.00000 419 5.8747 0.00000 420 5.9023 0.00000 421 5.9495 0.00000 422 6.0631 0.00000 423 6.1267 0.00000 424 6.1805 0.00000 425 6.2808 0.00000 426 6.3120 0.00000 427 6.3427 0.00000 428 6.3903 0.00000 429 6.3983 0.00000 430 6.4668 0.00000 431 6.4901 0.00000 432 6.5028 0.00000 433 6.5141 0.00000 434 6.5513 0.00000 435 6.5751 0.00000 436 6.6290 0.00000 437 6.6955 0.00000 438 6.7304 0.00000 439 6.8458 0.00000 440 6.8726 0.00000 441 6.9068 0.00000 442 7.2038 0.00000 443 7.4130 0.00000 444 7.5147 0.00000 445 7.6034 0.00000 446 7.7424 0.00000 447 7.9166 0.00000 448 8.0050 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 -6.744 0.000 -0.001 -0.012 0.000 -6.840 0.000 -0.001 0.000 -6.631 -0.000 0.001 -0.012 0.000 -6.729 -0.000 -0.001 -0.000 -6.621 -0.000 0.001 -0.001 -0.000 -6.720 -0.012 0.001 -0.000 -6.632 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001 -6.840 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001 0.000 -6.729 -0.000 0.001 -0.012 0.000 -6.812 -0.000 -0.001 -0.000 -6.720 -0.000 0.001 -0.001 -0.000 -6.803 -0.012 0.001 -0.000 -6.731 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.840 0.000 -0.011 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.004 -0.000 -0.000 0.000 0.000 -0.004 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.744 0.000 -0.001 -0.012 0.000 -6.840 0.000 -0.001 0.000 -6.631 -0.000 0.001 -0.012 0.000 -6.729 -0.000 -0.001 -0.000 -6.621 -0.000 0.001 -0.001 -0.000 -6.720 -0.012 0.001 -0.000 -6.632 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001 -6.840 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001 0.000 -6.729 -0.000 0.001 -0.012 0.000 -6.812 -0.000 -0.001 -0.000 -6.720 -0.000 0.001 -0.001 -0.000 -6.803 -0.012 0.001 -0.000 -6.731 0.000 -0.012 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.840 0.000 -0.011 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 -0.004 -0.000 -0.000 0.000 0.000 -0.004 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.207 0.005 -0.005 -0.246 0.003 -2.167 -0.004 0.003 0.056 -0.002 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.049 -0.002 0.010 -0.243 -0.004 -2.268 0.002 -0.007 0.062 -0.000 0.000 -0.279 0.001 0.000 0.017 -0.005 -0.002 4.432 -0.003 0.005 0.003 0.002 -2.848 0.002 -0.003 0.832 -0.135 -0.000 -0.345 0.001 -0.000 -0.246 0.010 -0.003 4.030 0.007 0.064 -0.007 0.002 -2.255 -0.005 -0.000 -0.001 -0.000 0.000 -0.279 0.000 0.003 -0.243 0.005 0.007 3.208 -0.002 0.054 -0.003 -0.005 -2.168 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.167 -0.004 0.003 0.064 -0.002 2.761 0.003 -0.002 0.073 0.002 0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.268 0.002 -0.007 0.054 0.003 2.313 -0.001 0.005 0.075 0.000 -0.000 0.265 -0.001 -0.000 -0.018 0.003 0.002 -2.848 0.002 -0.003 -0.002 -0.001 3.043 -0.001 0.002 -0.719 0.092 0.000 0.398 -0.000 -0.000 0.056 -0.007 0.002 -2.255 -0.005 0.073 0.005 -0.001 2.304 0.003 0.001 0.000 0.000 -0.000 0.265 -0.000 -0.002 0.062 -0.003 -0.005 -2.168 0.002 0.075 0.002 0.003 2.762 -0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.000 0.832 -0.000 -0.001 0.000 0.000 -0.719 0.001 -0.000 2.339 -0.477 -0.000 0.197 0.000 0.000 -0.001 0.000 -0.135 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.477 0.121 -0.000 -0.071 0.000 0.000 0.000 -0.279 -0.000 -0.000 -0.052 -0.000 0.265 0.000 0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015 0.000 0.001 -0.345 0.000 -0.001 -0.000 -0.001 0.398 -0.000 0.000 0.197 -0.071 0.000 0.158 -0.000 -0.000 -0.052 0.000 0.001 -0.279 0.000 0.052 -0.000 -0.000 0.265 -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) -37.67284 E6 (eV) : -19.9044 E8 (eV) : -17.7684 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385551.49667384785.44741************ -198.69144 342.60067 156.65984 Hartree395694.23834395099.02653************ -75.62283 227.43050 185.56375 E(xc) -2991.43434 -2992.17505 -3010.83752 -0.50593 0.43689 -0.18798 Local ************************799209.67886 246.78996 -562.63060 -352.63368 n-local 311.51730 310.53385 249.15544 -0.40956 0.63325 -0.88967 augment 3336.13097 3337.40392 3449.04010 1.36953 -0.89320 0.65091 Kinetic 9857.09261 9863.44014 10169.56246 27.47261 -7.69831 11.88170 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64296 -39.57861 -26.57149 -0.00034 -0.01914 -0.03419 ------------------------------------------------------------------------------------- Total -63.93857 -63.89567 7.73392 0.40199 -0.13993 1.01068 in kB -33.12382 -33.10160 4.00661 0.20825 -0.07249 0.52359 external pressure = -20.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.378E+00 -.158E+00 0.287E+04 0.384E+00 0.160E+00 -.287E+04 -.136E-01 0.499E-02 -.114E+01 -.400E-04 -.301E-03 0.617E-03 -.118E+00 -.613E-01 0.287E+04 0.116E+00 0.726E-01 -.287E+04 0.103E-02 -.153E-01 -.113E+01 -.152E-03 -.126E-03 0.523E-03 -.477E+00 -.551E+00 0.287E+04 0.470E+00 0.550E+00 -.287E+04 0.123E-01 0.843E-02 -.114E+01 -.589E-04 -.171E-03 0.644E-03 -.152E+00 -.478E+00 0.287E+04 0.149E+00 0.484E+00 -.287E+04 -.393E-03 -.130E-02 -.120E+01 0.125E-03 -.142E-03 0.549E-03 -.357E+00 -.368E-01 0.287E+04 0.352E+00 0.154E-01 -.287E+04 -.432E-02 0.182E-01 -.115E+01 0.153E-03 0.363E-04 0.868E-03 -.879E+00 -.221E+00 0.287E+04 0.817E+00 0.197E+00 -.287E+04 0.425E-01 0.200E-01 -.119E+01 0.218E-03 0.340E-03 0.617E-03 -.781E+00 -.376E-01 0.287E+04 0.776E+00 0.364E-01 -.287E+04 0.242E-02 -.147E-02 -.119E+01 0.620E-04 0.173E-03 0.689E-03 0.875E-01 -.157E+00 0.287E+04 -.107E+00 0.173E+00 -.287E+04 0.103E-01 -.157E-01 -.116E+01 -.490E-04 0.340E-03 0.716E-03 0.115E+00 0.391E+00 0.287E+04 -.117E+00 -.340E+00 -.287E+04 -.971E-03 -.303E-01 -.119E+01 0.566E-04 -.221E-03 0.618E-03 0.386E+00 0.293E+00 0.287E+04 -.374E+00 -.263E+00 -.287E+04 -.174E-01 -.163E-01 -.117E+01 0.791E-04 -.449E-03 0.785E-03 0.150E+00 0.386E+00 0.287E+04 -.149E+00 -.380E+00 -.287E+04 -.171E-03 -.148E-02 -.121E+01 -.296E-04 -.147E-03 0.555E-03 0.463E+00 -.171E+00 0.287E+04 -.482E+00 0.187E+00 -.287E+04 0.201E-01 -.368E-02 -.117E+01 0.194E-04 -.312E-03 0.744E-03 0.138E+00 0.336E+00 0.287E+04 -.969E-01 -.355E+00 -.287E+04 -.262E-01 0.136E-01 -.118E+01 -.229E-04 0.293E-03 0.667E-03 0.321E+00 0.624E-01 0.287E+04 -.319E+00 -.806E-01 -.287E+04 0.577E-02 0.178E-01 -.116E+01 -.102E-03 0.212E-03 0.723E-03 0.638E+00 0.360E+00 0.287E+04 -.609E+00 -.356E+00 -.287E+04 -.219E-01 -.904E-02 -.117E+01 -.146E-03 0.350E-03 0.649E-03 0.811E+00 0.140E+00 0.287E+04 -.811E+00 -.135E+00 -.287E+04 -.383E-02 -.282E-02 -.109E+01 -.114E-03 0.124E-03 0.818E-03 0.494E+00 -.713E-01 0.105E+04 -.498E+00 0.545E-01 -.105E+04 0.265E-03 -.697E-02 -.274E+00 0.310E-03 -.465E-03 0.210E-02 -.181E+01 -.539E+00 0.105E+04 0.183E+01 0.544E+00 -.105E+04 -.715E-02 -.991E-03 -.258E+00 0.250E-03 -.205E-03 0.203E-02 -.182E+01 -.135E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.846E-02 -.159E-01 -.217E+00 -.210E-03 -.328E-03 0.192E-02 0.241E+01 0.278E+00 0.105E+04 -.241E+01 -.289E+00 -.105E+04 0.367E-01 -.272E-01 -.140E+00 0.173E-03 -.211E-03 0.240E-02 0.341E+00 0.194E+01 0.105E+04 -.372E+00 -.192E+01 -.105E+04 0.147E-01 -.239E-01 -.268E+00 0.133E-04 0.278E-03 0.214E-02 0.307E+01 0.195E+01 0.105E+04 -.307E+01 -.192E+01 -.105E+04 -.120E-01 0.136E-01 -.158E+00 -.187E-03 0.577E-03 0.239E-02 0.196E-01 -.349E+00 0.105E+04 -.430E-02 0.383E+00 -.105E+04 0.242E-02 -.321E-01 -.267E+00 -.581E-04 0.180E-03 0.208E-02 -.142E+01 -.254E+00 0.105E+04 0.149E+01 0.302E+00 -.105E+04 0.824E-02 -.106E-01 -.255E+00 0.310E-03 0.521E-03 0.217E-02 -.265E+01 -.919E+00 0.106E+04 0.264E+01 0.946E+00 -.106E+04 0.174E-01 -.171E-01 -.280E+00 -.163E-03 -.167E-04 0.214E-02 -.702E+00 -.312E+01 0.106E+04 0.707E+00 0.310E+01 -.106E+04 0.672E-02 0.127E-01 -.291E+00 -.102E-03 -.392E-03 0.218E-02 0.198E+01 -.595E+00 0.106E+04 -.201E+01 0.585E+00 -.106E+04 -.223E-01 -.197E-01 -.169E+00 -.260E-03 -.156E-04 0.246E-02 0.189E+01 -.293E+00 0.105E+04 -.190E+01 0.242E+00 -.105E+04 0.515E-02 -.195E-01 -.268E+00 0.238E-05 -.606E-03 0.240E-02 -.286E+01 0.192E+01 0.105E+04 0.285E+01 -.191E+01 -.105E+04 0.266E-01 -.352E-01 -.298E+00 0.174E-04 0.388E-03 0.207E-02 -.342E+00 0.147E+01 0.105E+04 0.338E+00 -.145E+01 -.105E+04 0.179E-01 -.121E-01 -.272E+00 -.767E-04 -.671E-05 0.223E-02 0.969E+00 0.239E+01 0.106E+04 -.103E+01 -.236E+01 -.106E+04 0.435E-02 -.111E-01 -.274E+00 -.141E-03 0.356E-03 0.239E-02 -.180E+00 -.119E+01 0.105E+04 0.192E+00 0.120E+01 -.105E+04 -.964E-02 -.322E-02 -.279E+00 0.121E-03 -.526E-04 0.209E-02 0.169E+01 0.120E+02 -.759E+03 -.191E+01 -.119E+02 0.759E+03 0.228E+00 -.118E+00 0.133E+00 -.326E-03 0.392E-03 0.173E-02 0.111E+02 -.118E+02 -.772E+03 -.111E+02 0.116E+02 0.772E+03 0.235E-02 0.185E+00 0.200E+00 -.297E-04 -.386E-03 0.174E-02 0.152E+02 0.774E+01 -.786E+03 -.149E+02 -.758E+01 0.786E+03 -.268E+00 -.164E+00 0.727E-01 0.298E-03 0.423E-03 0.173E-02 0.582E+01 -.474E+01 -.780E+03 -.580E+01 0.474E+01 0.779E+03 -.258E-01 -.182E-02 0.452E+00 0.594E-03 -.428E-03 0.186E-02 -.207E+01 0.135E+02 -.776E+03 0.211E+01 -.135E+02 0.775E+03 -.468E-01 -.295E-01 0.539E+00 -.132E-03 0.361E-03 0.183E-02 -.648E+00 -.639E-01 -.788E+03 0.664E+00 0.635E-01 0.788E+03 -.940E-02 0.762E-02 0.472E+00 0.126E-03 -.967E-04 0.207E-02 0.407E+01 0.109E+02 -.777E+03 -.407E+01 -.109E+02 0.777E+03 -.351E-02 -.415E-02 0.449E+00 -.814E-04 0.640E-03 0.198E-02 0.471E+01 -.460E+01 -.781E+03 -.466E+01 0.459E+01 0.781E+03 -.448E-01 0.982E-02 0.537E+00 0.207E-03 -.523E-03 0.188E-02 -.105E+02 -.691E+01 -.779E+03 0.105E+02 0.691E+01 0.779E+03 0.967E-02 -.456E-02 0.460E+00 -.127E-03 -.229E-03 0.182E-02 -.125E+02 0.821E+01 -.757E+03 0.125E+02 -.827E+01 0.756E+03 0.156E-02 0.654E-01 0.550E+00 -.379E-03 0.262E-03 0.164E-02 -.628E+01 -.118E+02 -.751E+03 0.625E+01 0.118E+02 0.751E+03 0.198E-01 -.104E-01 0.426E+00 -.438E-03 -.193E-03 0.173E-02 -.339E+01 0.360E+01 -.778E+03 0.342E+01 -.363E+01 0.778E+03 -.342E-01 0.308E-01 0.541E+00 0.406E-03 0.287E-03 0.171E-02 -.510E+01 -.801E+01 -.784E+03 0.510E+01 0.800E+01 0.784E+03 -.899E-02 0.232E-01 0.463E+00 -.288E-03 -.185E-03 0.193E-02 0.186E+01 0.139E+01 -.783E+03 -.190E+01 -.135E+01 0.783E+03 0.356E-01 -.354E-01 0.531E+00 0.335E-03 0.317E-03 0.193E-02 0.994E+00 -.128E+02 -.774E+03 -.106E+01 0.128E+02 0.774E+03 0.623E-01 -.132E-01 0.554E+00 -.441E-04 -.676E-03 0.186E-02 -.395E+01 0.400E+01 -.792E+03 0.394E+01 -.401E+01 0.791E+03 0.138E-01 0.909E-02 0.387E+00 -.122E-03 0.397E-04 0.176E-02 -.385E+02 0.205E+02 -.243E+04 0.390E+02 -.206E+02 0.243E+04 -.514E+00 0.553E-01 0.796E+00 -.279E-03 0.132E-03 -.656E-04 0.440E+01 0.777E+02 -.256E+04 -.420E+01 -.781E+02 0.256E+04 -.206E+00 0.358E+00 0.972E+00 -.257E-03 0.117E-03 0.225E-03 0.586E+02 0.188E+02 -.244E+04 -.587E+02 -.189E+02 0.244E+04 0.107E+00 0.106E+00 0.199E+01 -.224E-03 0.757E-04 -.209E-03 -.314E+02 0.521E+02 -.260E+04 0.314E+02 -.521E+02 0.260E+04 -.175E-02 0.187E-01 0.692E+00 -.194E-03 0.333E-04 0.334E-03 0.105E+02 -.815E+02 -.253E+04 -.104E+02 0.819E+02 0.253E+04 -.195E+00 -.406E+00 0.806E+00 -.186E-03 -.178E-03 -.226E-04 0.485E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.159E-01 0.134E-01 0.925E+00 -.128E-04 -.381E-03 0.415E-03 0.421E+02 -.471E+02 -.259E+04 -.423E+02 0.473E+02 0.259E+04 0.145E+00 -.250E+00 0.732E+00 0.281E-04 -.294E-03 0.150E-03 0.146E+01 0.117E+02 -.263E+04 -.146E+01 -.118E+02 0.263E+04 -.672E-02 0.237E-01 0.940E+00 -.759E-04 -.212E-03 0.534E-03 0.321E+02 0.405E+02 -.260E+04 -.323E+02 -.408E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 0.833E-04 0.244E-03 0.319E-03 0.356E+02 0.666E+01 -.260E+04 -.359E+02 -.665E+01 0.260E+04 0.392E+00 -.202E-01 0.106E+01 0.335E-03 0.109E-03 0.181E-03 -.613E+01 0.163E+02 -.263E+04 0.612E+01 -.163E+02 0.263E+04 0.393E-02 -.464E-02 0.973E+00 0.375E-03 0.148E-03 0.493E-03 -.521E+02 0.984E+01 -.258E+04 0.521E+02 -.983E+01 0.258E+04 -.551E-01 -.706E-02 0.826E+00 0.168E-03 0.213E-03 0.288E-03 -.546E+01 0.271E+01 -.263E+04 0.545E+01 -.278E+01 0.263E+04 -.249E-02 0.698E-01 0.982E+00 -.594E-04 0.530E-04 0.611E-03 -.435E+02 -.552E+02 -.257E+04 0.435E+02 0.552E+02 0.257E+04 -.122E-02 0.290E-01 0.566E+00 -.269E-04 0.661E-04 0.265E-03 -.794E+00 -.311E+02 -.262E+04 0.822E+00 0.310E+02 0.262E+04 -.254E-01 0.289E-01 0.952E+00 0.149E-03 -.426E-04 0.425E-03 -.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.152E-02 0.976E+00 0.192E-03 -.874E-04 0.538E-03 -.447E+02 0.918E+02 -.270E+03 0.485E+02 -.991E+02 0.269E+03 -.368E+01 0.720E+01 0.156E+01 -.893E-05 -.145E-04 -.674E-04 -.457E+02 -.653E+02 -.246E+03 0.496E+02 0.713E+02 0.241E+03 -.363E+01 -.565E+01 0.460E+01 -.539E-05 0.550E-05 -.752E-04 -.357E+02 0.559E+00 -.315E+03 0.425E+02 -.121E+00 0.317E+03 -.694E+01 -.421E+00 -.198E+01 -.308E-04 -.808E-05 -.778E-04 0.564E+02 -.767E+02 -.326E+03 -.603E+02 0.839E+02 0.328E+03 0.388E+01 -.712E+01 -.169E+01 -.212E-04 -.505E-05 -.779E-04 0.679E+01 0.298E+02 -.167E+04 -.360E+02 -.232E+02 0.170E+04 0.286E+02 -.677E+01 -.254E+02 -.782E-04 -.300E-04 -.474E-03 0.140E+03 0.640E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.373E+02 0.587E+01 -.150E-03 -.459E-04 -.466E-03 -.323E+03 0.343E+02 -.144E+04 0.371E+03 -.376E+02 0.144E+04 -.484E+02 0.371E+01 0.652E+01 -.530E-05 -.568E-04 -.391E-03 0.134E+03 -.234E+03 -.143E+04 -.155E+03 0.273E+03 0.145E+04 0.218E+02 -.386E+02 -.210E+02 -.612E-04 -.764E-05 -.375E-03 0.976E+02 0.154E+03 -.146E+04 -.103E+03 -.164E+03 0.146E+04 0.536E+01 0.884E+01 -.156E+01 -.350E-04 -.681E-04 -.402E-03 ----------------------------------------------------------------------------------------------- -.132E+02 0.142E+01 0.335E+02 0.355E-12 -.114E-12 0.591E-11 0.132E+02 -.142E+01 -.336E+02 -.383E-03 -.229E-03 0.773E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08737 6.40135 29.04836 -0.007643 0.007389 -0.177098 9.70155 8.80165 29.04836 -0.001429 -0.004200 -0.179473 8.31575 6.40132 29.04848 0.005203 0.007513 -0.175498 6.92985 8.80166 29.04806 -0.002713 0.004356 -0.207768 12.47299 4.00079 29.04805 -0.008575 -0.003181 -0.166429 11.08688 1.60022 29.04777 -0.018735 -0.004116 -0.206755 9.70151 4.00092 29.04801 -0.002051 -0.002581 -0.205179 2.77203 1.60035 29.04809 -0.009112 0.001356 -0.170132 15.24502 8.80215 29.04801 -0.003012 0.019980 -0.200234 13.85912 6.40169 29.04816 -0.004946 0.013133 -0.167463 12.47330 8.80171 29.04796 0.000499 0.004927 -0.202332 5.54404 6.40158 29.04837 0.000556 0.011985 -0.167300 8.31612 1.60030 29.04788 0.014701 -0.005419 -0.206165 6.93015 4.00084 29.04833 0.008247 -0.000322 -0.168379 5.54429 1.60033 29.04816 0.006435 -0.004577 -0.168077 4.15816 4.00094 29.04773 -0.003797 0.002215 -0.187074 12.47303 7.20089 2.26722 -0.003170 -0.024187 0.130731 11.08759 4.80128 2.26711 0.015051 0.004123 0.123724 9.70152 7.20120 2.26805 0.003017 -0.008579 0.175516 2.77321 4.80004 2.26930 0.040586 -0.038899 0.238571 5.54355 0.00010 2.26710 -0.015766 -0.006105 0.126051 4.15761 2.40171 2.26891 -0.018347 0.037987 0.220746 2.77256 0.00018 2.26695 0.017628 0.001295 0.114377 1.38792 2.40139 2.26815 0.079868 0.037475 0.182643 8.31578 4.80141 2.26706 0.005931 0.009414 0.115023 6.93014 7.20126 2.26709 0.011683 -0.003569 0.122154 5.54268 4.80026 2.26879 -0.045413 -0.029692 0.198548 4.15801 7.19980 2.26778 -0.001647 -0.071153 0.150851 9.70184 2.39985 2.26705 0.020937 -0.023223 0.122546 8.31608 0.00050 2.26715 0.012906 0.007675 0.122600 6.92856 2.40106 2.26763 -0.058130 0.020440 0.144348 11.08711 0.00051 2.26701 0.002893 0.011807 0.109754 5.53424 3.19832 4.53450 0.006309 0.002751 0.041367 4.16021 5.58838 4.54048 0.003010 0.002711 0.048412 2.78531 3.20205 4.54829 -0.002108 -0.001252 0.044381 12.47394 5.59689 4.52241 0.001216 -0.003098 0.056947 6.93594 0.79650 4.51608 -0.000634 0.005560 0.053571 11.09178 7.99623 4.52027 0.006245 0.006871 0.045910 4.15947 0.79125 4.51990 0.000899 0.007198 0.057714 13.86435 7.99718 4.51530 0.001892 0.000685 0.052995 9.70313 5.59337 4.52375 0.000538 -0.009395 0.044940 8.32224 3.18933 4.51012 -0.007075 0.000730 0.055480 6.93427 5.60011 4.51667 -0.003130 -0.008080 0.056482 11.09237 3.19321 4.51577 -0.002271 -0.001747 0.056575 8.31623 7.99603 4.52174 -0.008678 0.005871 0.046161 1.38623 0.79747 4.51526 -0.001041 0.002837 0.051223 5.54243 8.00002 4.51318 -0.002645 -0.001310 0.053685 9.70408 0.79467 4.52669 0.001732 0.004338 0.044049 6.95798 3.98633 6.78278 -0.009940 0.007520 -0.000357 5.55711 1.56516 6.81278 -0.007046 0.016538 -0.001372 4.16044 3.98137 6.88251 0.007175 -0.003676 -0.118776 8.32351 1.58489 6.83321 -0.000221 0.004497 -0.011614 5.55967 6.40860 6.81136 -0.006986 -0.022527 0.005887 15.24885 8.79114 6.82646 0.003269 0.006599 -0.021249 13.85172 6.40481 6.81948 0.007895 -0.013016 -0.011067 12.47925 8.78771 6.82358 -0.003484 0.000182 -0.022543 2.76667 1.56634 6.81520 0.009275 0.016551 -0.003117 12.45520 3.99086 6.81936 0.016943 -0.002004 -0.011789 11.08971 1.58741 6.82591 -0.006807 -0.003618 -0.015246 9.70897 3.98803 6.82825 -0.006888 0.003329 -0.017603 9.70575 8.78242 6.82476 -0.004879 0.001120 -0.021897 8.32385 6.39100 6.83696 -0.006349 -0.007179 0.000938 6.93334 8.78823 6.82298 0.002004 -0.002465 -0.023918 11.08746 6.39086 6.82732 -0.001417 -0.001550 -0.022334 7.21704 3.38101 9.61451 0.155476 -0.086745 -0.081634 7.21586 4.89469 9.24558 0.280179 0.298353 -0.484566 5.17872 4.13883 9.39214 -0.123565 0.018848 -0.104732 3.78419 4.90137 9.32165 -0.035193 0.017426 0.044558 6.76658 4.22990 9.80906 -0.624785 -0.153895 -1.416667 4.21704 4.04882 9.11753 -0.201860 -0.035820 0.044847 8.47826 4.47208 11.73024 0.084028 0.461898 0.226515 6.43776 5.72358 12.51940 0.300031 0.273967 -0.521405 7.03813 4.53656 11.93071 0.137233 -0.782266 2.336423 ----------------------------------------------------------------------------------- total drift: 0.000555 0.000482 -0.000282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0485978128 eV energy without entropy= -455.0510110115 energy(sigma->0) = -455.04940221 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.216 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.216 7.204 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.615 0.351 2.116 66 1.150 0.636 0.352 2.138 67 1.139 0.718 0.336 2.192 68 1.168 0.623 0.349 2.140 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.625 0.000 0.779 72 0.155 0.622 0.000 0.778 73 0.526 0.690 0.113 1.329 -------------------------------------------------- tot 29.46 21.54 462.36 513.36 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): 6058.081 User time (sec): 4754.338 System time (sec): 1303.743 Elapsed time (sec): 6061.989 Maximum memory used (kb): 222248. Average memory used (kb): N/A Minor page faults: 244754 Major page faults: 0 Voluntary context switches: 3267