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 00:10:20 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 10 2.77 5 2.77 11 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 4 2.77 12 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 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 3 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 17 2.78 28 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 2.77 44 2.77 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 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 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 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 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 2.78 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 18 2.77 48 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 31 2.77 17 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 0.000 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 49 2.78 27 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 43 2.77 27 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 2.77 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 2.77 43 2.77 36 2.77 19 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 2.76 29 2.76 18 2.77 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 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 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 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 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 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 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 0.282 0.596 0.431- 73 0.399 0.472 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666694060 0.666699030 0.999889190 0.416700630 0.916692050 0.999889010 0.416703380 0.666697030 0.999892710 0.166701950 0.916693110 0.999880610 0.916684540 0.416685350 0.999880710 0.916674840 0.166670040 0.999873050 0.666696500 0.416695280 0.999879050 0.166692590 0.166680400 0.999880930 0.916682470 0.916732320 0.999879870 0.916682700 0.666725620 0.999884460 0.666699930 0.916698210 0.999878080 0.166694480 0.666717250 0.999890440 0.666738590 0.166676820 0.999875970 0.416724280 0.416690260 0.999888860 0.416729010 0.166679420 0.999883690 0.166702490 0.416697220 0.999873060 0.750035990 0.749983940 0.078005210 0.750034120 0.500046260 0.078002550 0.500039900 0.750008020 0.078027590 0.000140800 0.499946200 0.078061540 0.500011390 0.000012470 0.078001730 0.249956530 0.250111100 0.078050290 0.250058600 0.000017970 0.077997830 0.000108750 0.250083700 0.078028810 0.500023860 0.500057170 0.078001370 0.250062690 0.750012200 0.078002510 0.249974220 0.499963390 0.078048670 0.000091250 0.749896900 0.078021310 0.750084510 0.249961180 0.077999770 0.750051250 0.000044890 0.078002750 0.499930030 0.250058250 0.078016160 0.000001830 0.000044190 0.077999300 0.332616590 0.333101830 0.156084850 0.084221110 0.582033080 0.156290350 0.084476100 0.333490130 0.156559810 0.833642720 0.582919680 0.155664130 0.584122930 0.082953160 0.155442590 0.584036780 0.832804920 0.155588960 0.333968700 0.082400170 0.155576870 0.834062560 0.832907950 0.155415610 0.583910380 0.582551000 0.155709600 0.584559970 0.332165730 0.155235240 0.333821870 0.583261120 0.155463680 0.834205810 0.332572720 0.155432810 0.333705540 0.832782380 0.155639670 0.083506720 0.083052220 0.155415500 0.083306640 0.833203970 0.155342120 0.833893500 0.082761660 0.155808070 0.420002070 0.415167590 0.233456750 0.419734060 0.163002500 0.234504090 0.167911170 0.414666400 0.236930810 0.668220460 0.165062440 0.235208060 0.167728580 0.667468660 0.234453960 0.917595000 0.915594620 0.234977310 0.915839560 0.667069230 0.234736020 0.667965160 0.915241020 0.234878100 0.167976170 0.163126290 0.234588620 0.915582080 0.415647960 0.234732750 0.917590230 0.165331100 0.234958330 0.668045630 0.415351730 0.235038750 0.418081050 0.914688250 0.234918770 0.417970940 0.665628510 0.235336060 0.167714710 0.915294510 0.234857650 0.667244840 0.665608980 0.235006830 0.474690200 0.352328050 0.330931750 0.395924630 0.509402070 0.318387960 0.251623540 0.431024170 0.323273360 0.086021290 0.510506300 0.320852420 0.390251650 0.440755780 0.337976450 0.169554050 0.421673310 0.313816430 0.531739920 0.465671040 0.403785910 0.282276620 0.596307560 0.430924490 0.399014530 0.472362400 0.410192830 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 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66669406 0.66669903 0.99988919 0.41670063 0.91669205 0.99988901 0.41670338 0.66669703 0.99989271 0.16670195 0.91669311 0.99988061 0.91668454 0.41668535 0.99988071 0.91667484 0.16667004 0.99987305 0.66669650 0.41669528 0.99987905 0.16669259 0.16668040 0.99988093 0.91668247 0.91673232 0.99987987 0.91668270 0.66672562 0.99988446 0.66669993 0.91669821 0.99987808 0.16669448 0.66671725 0.99989044 0.66673859 0.16667682 0.99987597 0.41672428 0.41669026 0.99988886 0.41672901 0.16667942 0.99988369 0.16670249 0.41669722 0.99987306 0.75003599 0.74998394 0.07800521 0.75003412 0.50004626 0.07800255 0.50003990 0.75000802 0.07802759 0.00014080 0.49994620 0.07806154 0.50001139 0.00001247 0.07800173 0.24995653 0.25011110 0.07805029 0.25005860 0.00001797 0.07799783 0.00010875 0.25008370 0.07802881 0.50002386 0.50005717 0.07800137 0.25006269 0.75001220 0.07800251 0.24997422 0.49996339 0.07804867 0.00009125 0.74989690 0.07802131 0.75008451 0.24996118 0.07799977 0.75005125 0.00004489 0.07800275 0.49993003 0.25005825 0.07801616 0.00000183 0.00004419 0.07799930 0.33261659 0.33310183 0.15608485 0.08422111 0.58203308 0.15629035 0.08447610 0.33349013 0.15655981 0.83364272 0.58291968 0.15566413 0.58412293 0.08295316 0.15544259 0.58403678 0.83280492 0.15558896 0.33396870 0.08240017 0.15557687 0.83406256 0.83290795 0.15541561 0.58391038 0.58255100 0.15570960 0.58455997 0.33216573 0.15523524 0.33382187 0.58326112 0.15546368 0.83420581 0.33257272 0.15543281 0.33370554 0.83278238 0.15563967 0.08350672 0.08305222 0.15541550 0.08330664 0.83320397 0.15534212 0.83389350 0.08276166 0.15580807 0.42000207 0.41516759 0.23345675 0.41973406 0.16300250 0.23450409 0.16791117 0.41466640 0.23693081 0.66822046 0.16506244 0.23520806 0.16772858 0.66746866 0.23445396 0.91759500 0.91559462 0.23497731 0.91583956 0.66706923 0.23473602 0.66796516 0.91524102 0.23487810 0.16797617 0.16312629 0.23458862 0.91558208 0.41564796 0.23473275 0.91759023 0.16533110 0.23495833 0.66804563 0.41535173 0.23503875 0.41808105 0.91468825 0.23491877 0.41797094 0.66562851 0.23533606 0.16771471 0.91529451 0.23485765 0.66724484 0.66560898 0.23500683 0.47469020 0.35232805 0.33093175 0.39592463 0.50940207 0.31838796 0.25162354 0.43102417 0.32327336 0.08602129 0.51050630 0.32085242 0.39025165 0.44075578 0.33797645 0.16955405 0.42167331 0.31381643 0.53173992 0.46567104 0.40378591 0.28227662 0.59630756 0.43092449 0.39901453 0.47236240 0.41019283 position of ions in cartesian coordinates (Angst): 11.08738310 6.40133543 29.04919072 9.70155475 8.80165267 29.04918549 8.31575034 6.40131623 29.04929299 6.92985026 8.80166285 29.04894145 12.47306422 4.00081982 29.04894436 11.08700931 1.60028856 29.04872182 9.70152686 4.00091517 29.04889613 2.77208854 1.60038803 29.04895075 15.24502664 8.80203933 29.04891995 13.85912955 6.40159074 29.04905330 12.47330613 8.80171182 29.04886795 5.54403876 6.40151037 29.04922704 8.31602868 1.60035366 29.04880665 6.93008203 4.00086697 29.04918114 5.54421189 1.60037862 29.04903093 4.15815403 4.00093379 29.04872211 12.47307247 7.20099858 2.26623934 11.08753471 4.80121269 2.26616207 9.70152431 7.20122978 2.26688954 2.77298779 4.80025196 2.26787587 5.54364540 0.00011973 2.26613824 4.15772142 2.40145099 2.26754903 2.77247431 0.00017254 2.26602494 1.38753218 2.40118791 2.26692498 8.31575644 4.80131744 2.26612778 6.93007516 7.20126992 2.26616090 5.54296123 4.80041701 2.26750196 4.15802764 7.20016286 2.26670709 9.70175925 2.40001153 2.26608130 8.31599204 0.00043101 2.26616788 6.92885965 2.40094355 2.26655747 0.00026525 0.00042429 2.26606764 5.53422020 3.19828956 4.53464106 4.16022230 5.58841218 4.54061133 2.78526393 3.20201784 4.54843979 12.47389956 5.59692490 4.52241813 6.93595920 0.79647784 4.51598186 11.09176980 7.99620729 4.52023426 4.15945880 0.79116828 4.51988302 13.86435176 7.99719653 4.51519803 9.70309832 5.59338500 4.52373914 8.32230204 3.18930156 4.50995784 6.93432854 5.60020325 4.51659457 11.09235663 3.19320929 4.51569773 8.31624742 7.99599087 4.52170751 1.38622648 0.79742897 4.51519483 5.54243693 8.00003878 4.51306296 9.70407896 0.79463914 4.52659993 6.95798172 3.98624699 6.78248122 5.55714575 1.56507454 6.81290897 4.16029680 3.98143480 6.88341104 8.32350879 1.58485313 6.83336100 5.55966913 6.40872506 6.81145258 15.24883698 8.79111566 6.82665716 13.85168652 6.40488992 6.81964710 12.47925575 8.78772055 6.82377487 2.76661743 1.56626312 6.81536477 12.45509063 3.99085928 6.81955210 11.08973580 1.58743268 6.82610574 9.70903663 3.98801502 6.82844214 9.70575136 8.78241311 6.82495643 8.32388037 6.39105679 6.83707971 6.93332556 8.78823414 6.82318074 11.08744690 6.39086928 6.82751478 7.21595570 3.38289082 9.61436489 7.21342168 4.89104284 9.24993756 5.17908595 4.13849453 9.39187020 3.78367558 4.90164515 9.32153606 6.76998864 4.23193295 9.81903040 4.21735370 4.04871190 9.11712360 8.47677144 4.47115774 11.73095382 6.43517379 5.72546912 12.51939497 7.04235153 4.53540508 11.91709028 -------------------------------------------------------------------------------------------------------- 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 4764 (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) : 0.4221733E+04 (-0.2538642E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.460240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792640 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400452.40812387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34350028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00100226 eigenvalues EBANDS = 2458.41310505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.73284050 eV energy without entropy = 4221.73183824 energy(sigma->0) = 4221.73250641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4326406E+04 (-0.3931289E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.460240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792640 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400452.40812387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34350028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00275588 eigenvalues EBANDS = -1867.98923223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.67325492 eV energy without entropy = -104.67049904 energy(sigma->0) = -104.67233630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3215387E+03 (-0.3010884E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.460240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792640 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400452.40812387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34350028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01209072 eigenvalues EBANDS = -2189.54281094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.21198703 eV energy without entropy = -426.22407775 energy(sigma->0) = -426.21601727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8493681E+01 (-0.8337354E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.460240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792640 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400452.40812387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34350028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01414459 eigenvalues EBANDS = -2198.03854554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70566775 eV energy without entropy = -434.71981235 energy(sigma->0) = -434.71038262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2856463E+00 (-0.2849691E+00) number of electron 674.0000014 magnetization 69.8812514 augmentation part 188.3943788 magnetization 53.6484972 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.460240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10093E+02 rms(broyden)= 0.10093E+02 rms(prec ) = 0.10166E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792640 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400452.40812387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34350028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01420381 eigenvalues EBANDS = -2198.32425104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99131404 eV energy without entropy = -435.00551785 energy(sigma->0) = -434.99604864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4627858E+02 (-0.1066607E+02) number of electron 674.0000016 magnetization 67.0817963 augmentation part 199.4783470 magnetization 51.4396613 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.889057 electrons x Angstroem Tr[quadrupol] -14389.581861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023124 eV added-field ion interaction 18.765269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73210E+01 rms(broyden)= 0.73204E+01 rms(prec ) = 0.78758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.39432684 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399607.53920811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.73554658 PAW double counting = 52175.80394768 -50467.99218941 entropy T*S EENTRO = 0.01155381 eigenvalues EBANDS = -2931.01021914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.71273507 eV energy without entropy = -388.72428888 energy(sigma->0) = -388.71658634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.4523880E+03 (-0.4829980E+02) number of electron 674.0000013 magnetization 65.5185646 augmentation part 180.7582242 magnetization 44.7476622 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -6.843469 electrons x Angstroem Tr[quadrupol] -14394.684714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.370094 eV added-field ion interaction -389.463687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15422E+02 rms(broyden)= 0.15422E+02 rms(prec ) = 0.20796E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6005 1.0565 0.1446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 962.81840029 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400452.51814021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04445169 PAW double counting = 56061.40304899 -54386.37513091 entropy T*S EENTRO = 0.00370220 eigenvalues EBANDS = -2089.36061128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.10077256 eV energy without entropy = -841.10447476 energy(sigma->0) = -841.10200663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.3431683E+03 (-0.1211916E+02) number of electron 674.0000015 magnetization 62.6812778 augmentation part 195.5814218 magnetization 50.3642654 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.281798 electrons x Angstroem Tr[quadrupol] -14404.845909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152318 eV added-field ion interaction 109.433735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92286E+01 rms(broyden)= 0.92282E+01 rms(prec ) = 0.10361E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.3967 0.3311 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1462.93359903 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400169.72427318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.76254963 PAW double counting = 58067.11191774 -56417.29366383 entropy T*S EENTRO = -0.01102313 eigenvalues EBANDS = -2503.59503990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.93242696 eV energy without entropy = -497.92140383 energy(sigma->0) = -497.92875259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.8128069E+02 (-0.6729632E+01) number of electron 674.0000015 magnetization 60.1899714 augmentation part 200.4532965 magnetization 48.7761427 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.275333 electrons x Angstroem Tr[quadrupol] -14381.511092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002218 eV added-field ion interaction -9.097386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57685E+01 rms(broyden)= 0.57684E+01 rms(prec ) = 0.76361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 1.6710 0.6591 0.3738 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.55257802 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399534.87266304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37363909 PAW double counting = 60829.01856014 -59209.25171557 entropy T*S EENTRO = -0.01801820 eigenvalues EBANDS = -2913.33762550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65173839 eV energy without entropy = -416.63372018 energy(sigma->0) = -416.64573232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) : 0.1724028E+02 (-0.4375163E+01) number of electron 674.0000015 magnetization 58.4556431 augmentation part 199.1671250 magnetization 43.2036938 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.780232 electrons x Angstroem Tr[quadrupol] -14413.548234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.226131 eV added-field ion interaction -66.977303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49762E+01 rms(broyden)= 0.49758E+01 rms(prec ) = 0.70000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6674 1.8194 0.1250 0.5407 0.5407 0.3112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.44874805 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400267.48789061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73779881 PAW double counting = 61273.41356238 -59645.88596829 entropy T*S EENTRO = 0.00531010 eigenvalues EBANDS = -2113.52652185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.41145474 eV energy without entropy = -399.41676484 energy(sigma->0) = -399.41322477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.2092041E+02 (-0.2123243E+01) number of electron 674.0000016 magnetization 57.0723045 augmentation part 199.4781524 magnetization 38.7087435 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.402081 electrons x Angstroem Tr[quadrupol] -14423.524784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057510 eV added-field ion interaction -54.693239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37328E+01 rms(broyden)= 0.37325E+01 rms(prec ) = 0.44159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6489 2.0691 0.5990 0.4232 0.4232 0.1254 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.90143299 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400470.23632921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.88756580 PAW double counting = 61942.78263274 -60317.81659803 entropy T*S EENTRO = -0.00337849 eigenvalues EBANDS = -1901.88988124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.49104877 eV energy without entropy = -378.48767028 energy(sigma->0) = -378.48992261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10005 total energy-change (2. order) : 0.6397246E+01 (-0.7325664E+00) number of electron 674.0000015 magnetization 55.8384929 augmentation part 200.6056172 magnetization 39.2438969 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.561172 electrons x Angstroem Tr[quadrupol] -14414.592654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009213 eV added-field ion interaction -26.913492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22289E+01 rms(broyden)= 0.22281E+01 rms(prec ) = 0.26884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0928 0.5060 0.5060 0.4831 0.4831 0.1252 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.72947724 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400253.83861805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18107789 PAW double counting = 62583.41331762 -60966.28449201 entropy T*S EENTRO = -0.00105558 eigenvalues EBANDS = -2129.17701676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.09380297 eV energy without entropy = -372.09274739 energy(sigma->0) = -372.09345111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.1320015E+01 (-0.3507999E+00) number of electron 674.0000015 magnetization 55.0481400 augmentation part 200.8632899 magnetization 38.9713213 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039193 electrons x Angstroem Tr[quadrupol] -14407.776255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.528881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17054E+01 rms(broyden)= 0.17053E+01 rms(prec ) = 0.19738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6181 2.0818 0.6068 0.6068 0.4650 0.4650 0.1252 0.3474 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18101833 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400090.01087212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.31657449 PAW double counting = 62543.63617194 -60927.31595929 entropy T*S EENTRO = -0.00767917 eigenvalues EBANDS = -2320.09657865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.41381781 eV energy without entropy = -373.40613864 energy(sigma->0) = -373.41125809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.9364758E+00 (-0.1325522E+00) number of electron 674.0000015 magnetization 52.9289222 augmentation part 200.9319788 magnetization 37.1272644 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.249443 electrons x Angstroem Tr[quadrupol] -14404.072721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001820 eV added-field ion interaction 10.474662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12624E+01 rms(broyden)= 0.12623E+01 rms(prec ) = 0.13487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 2.0503 0.9333 0.9333 0.4877 0.4877 0.4310 0.1252 0.2664 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.12502398 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400012.75039079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.81051621 PAW double counting = 62499.33076237 -60882.73927282 entropy T*S EENTRO = -0.01206521 eigenvalues EBANDS = -2405.99837400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.35029358 eV energy without entropy = -374.33822837 energy(sigma->0) = -374.34627184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.6803610E+01 (-0.1768376E+00) number of electron 674.0000015 magnetization 50.6232072 augmentation part 201.1414624 magnetization 34.8573808 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.630025 electrons x Angstroem Tr[quadrupol] -14396.781924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011612 eV added-field ion interaction 39.614366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13506E+01 rms(broyden)= 0.13505E+01 rms(prec ) = 0.15713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 2.0004 1.1255 1.1255 0.5255 0.5255 0.3701 0.3701 0.1252 0.2493 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.25493547 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399860.46874454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.33250890 PAW double counting = 62457.99484588 -60840.83350908 entropy T*S EENTRO = -0.00518456 eigenvalues EBANDS = -2590.31226214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.15390341 eV energy without entropy = -381.14871884 energy(sigma->0) = -381.15217522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.4593554E+01 (-0.1800889E+00) number of electron 674.0000015 magnetization 48.3732879 augmentation part 201.0307329 magnetization 33.2278954 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.956122 electrons x Angstroem Tr[quadrupol] -14394.428998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026744 eV added-field ion interaction 68.676644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13081E+01 rms(broyden)= 0.13080E+01 rms(prec ) = 0.15527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.7392 1.7392 0.9301 0.6144 0.6144 0.5107 0.1252 0.3517 0.3383 0.2627 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.30208167 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399810.78591010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.98226920 PAW double counting = 62437.04718751 -60818.18454361 entropy T*S EENTRO = -0.01866894 eigenvalues EBANDS = -2672.97338020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74745780 eV energy without entropy = -385.72878886 energy(sigma->0) = -385.74123482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.3700094E+01 (-0.1506889E+00) number of electron 674.0000015 magnetization 47.8447889 augmentation part 200.8797957 magnetization 33.1194794 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.119457 electrons x Angstroem Tr[quadrupol] -14394.038338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036662 eV added-field ion interaction 53.688532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11053E+01 rms(broyden)= 0.11046E+01 rms(prec ) = 0.11683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6472 1.8397 1.8397 0.6266 0.6266 0.6950 0.6950 0.3325 0.3325 0.1252 0.2657 0.2065 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.30405200 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399838.01468199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.50884117 PAW double counting = 62404.89066483 -60784.19000052 entropy T*S EENTRO = -0.00441452 eigenvalues EBANDS = -2633.82551939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.44755174 eV energy without entropy = -389.44313722 energy(sigma->0) = -389.44608024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) : 0.1173645E+00 (-0.1768494E-01) number of electron 674.0000015 magnetization 45.0070097 augmentation part 200.6129168 magnetization 30.3077917 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.083331 electrons x Angstroem Tr[quadrupol] -14395.396993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034334 eV added-field ion interaction 68.117141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73136E+00 rms(broyden)= 0.73110E+00 rms(prec ) = 0.75581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6673 1.9955 1.9955 0.6306 0.6306 0.7276 0.7276 0.4056 0.4056 0.1252 0.3321 0.2519 0.2519 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.73498953 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399855.88812632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.34114767 PAW double counting = 62394.98749950 -60774.22226822 entropy T*S EENTRO = -0.00868764 eigenvalues EBANDS = -2630.15824847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.33018728 eV energy without entropy = -389.32149964 energy(sigma->0) = -389.32729140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.4558954E+01 (-0.7341179E-01) number of electron 674.0000015 magnetization 41.4144999 augmentation part 200.8137185 magnetization 27.4819719 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.187794 electrons x Angstroem Tr[quadrupol] -14393.559392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041274 eV added-field ion interaction 78.229442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94626E+00 rms(broyden)= 0.94594E+00 rms(prec ) = 0.10100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7035 2.1645 2.1645 0.8396 0.7885 0.7885 0.5997 0.5997 0.4032 0.4032 0.1252 0.3001 0.2376 0.2376 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.84034948 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399819.61759643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.09504062 PAW double counting = 62415.27830114 -60794.75801255 entropy T*S EENTRO = -0.01111854 eigenvalues EBANDS = -2677.59961182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.88914143 eV energy without entropy = -393.87802289 energy(sigma->0) = -393.88543525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.2846019E+01 (-0.1027979E+00) number of electron 674.0000015 magnetization 38.5823552 augmentation part 200.5226776 magnetization 26.1326930 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.158406 electrons x Angstroem Tr[quadrupol] -14393.172980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039257 eV added-field ion interaction 76.293880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65781E+00 rms(broyden)= 0.65667E+00 rms(prec ) = 0.71541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 2.2463 2.2463 0.9980 0.9980 0.6066 0.6066 0.6619 0.4854 0.3554 0.3554 0.1252 0.2529 0.2529 0.2232 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.90680450 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399819.80172190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.92784066 PAW double counting = 62387.45748332 -60767.17390830 entropy T*S EENTRO = -0.01230695 eigenvalues EBANDS = -2675.92285836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.73516035 eV energy without entropy = -396.72285340 energy(sigma->0) = -396.73105803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11823 total energy-change (2. order) :-0.3659732E+01 (-0.6814830E-01) number of electron 674.0000015 magnetization 37.0880839 augmentation part 200.3672259 magnetization 25.6726355 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.108839 electrons x Angstroem Tr[quadrupol] -14393.817328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035970 eV added-field ion interaction 66.412655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53220E+00 rms(broyden)= 0.53198E+00 rms(prec ) = 0.54633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6954 2.2686 2.2686 1.0596 1.0596 0.6096 0.6096 0.5820 0.5820 0.1252 0.3356 0.3356 0.3078 0.3078 0.2392 0.2392 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.02886717 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399846.31238275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.94802275 PAW double counting = 62324.90559698 -60703.94949353 entropy T*S EENTRO = -0.01418888 eigenvalues EBANDS = -2640.88482070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.39489230 eV energy without entropy = -400.38070342 energy(sigma->0) = -400.39016268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) :-0.1740371E+01 (-0.2195199E-01) number of electron 674.0000015 magnetization 30.5736075 augmentation part 200.2920709 magnetization 19.7032748 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.056984 electrons x Angstroem Tr[quadrupol] -14394.166174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032684 eV added-field ion interaction 60.153247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49959E+00 rms(broyden)= 0.49957E+00 rms(prec ) = 0.51478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7923 3.1857 2.2825 1.3748 1.3748 0.7099 0.7099 0.6284 0.6284 0.4265 0.4265 0.4021 0.1252 0.3093 0.2434 0.2434 0.1962 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.77274456 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399859.64679939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.61197546 PAW double counting = 62291.54307570 -60670.21373803 entropy T*S EENTRO = -0.01319373 eigenvalues EBANDS = -2622.07283489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.13526365 eV energy without entropy = -402.12206992 energy(sigma->0) = -402.13086574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13843 total energy-change (2. order) :-0.4998692E+01 (-0.2255558E+00) number of electron 674.0000015 magnetization 26.4149085 augmentation part 200.0626672 magnetization 18.1063728 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.767370 electrons x Angstroem Tr[quadrupol] -14395.093556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017227 eV added-field ion interaction 34.513091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66520E+00 rms(broyden)= 0.66518E+00 rms(prec ) = 0.79056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8195 3.8397 2.4033 1.4406 1.4406 0.6990 0.6990 0.6445 0.6445 0.5572 0.4001 0.4001 0.1252 0.2968 0.2968 0.2388 0.2388 0.1951 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.14804628 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399897.10530763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.02405434 PAW double counting = 62173.96478751 -60552.00718721 entropy T*S EENTRO = -0.02660705 eigenvalues EBANDS = -2561.01524825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.13395535 eV energy without entropy = -407.10734830 energy(sigma->0) = -407.12508633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12848 total energy-change (2. order) :-0.2039264E+01 (-0.8700281E-01) number of electron 674.0000015 magnetization 25.1146461 augmentation part 199.9386043 magnetization 18.6242828 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.595450 electrons x Angstroem Tr[quadrupol] -14397.987943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010373 eV added-field ion interaction 49.876536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66312E+00 rms(broyden)= 0.66311E+00 rms(prec ) = 0.80134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7770 3.8387 2.4000 1.4389 1.4389 0.6985 0.6985 0.6445 0.6445 0.5593 0.3999 0.3999 0.1252 0.2975 0.2975 0.2390 0.2390 0.1951 0.1911 0.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.51834503 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399931.72062567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72071971 PAW double counting = 62077.84234491 -60455.30146677 entropy T*S EENTRO = -0.02281207 eigenvalues EBANDS = -2543.09323085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17321905 eV energy without entropy = -409.15040698 energy(sigma->0) = -409.16561502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11029 total energy-change (2. order) :-0.5523762E+00 (-0.1064267E-01) number of electron 674.0000015 magnetization 24.5049769 augmentation part 199.9024376 magnetization 18.6193315 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.547299 electrons x Angstroem Tr[quadrupol] -14399.338205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008763 eV added-field ion interaction 55.640863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60791E+00 rms(broyden)= 0.60790E+00 rms(prec ) = 0.71944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7480 3.8355 2.4033 1.4417 1.4417 0.6977 0.6977 0.6452 0.6452 0.5545 0.4004 0.4004 0.1252 0.2972 0.2972 0.2391 0.2391 0.1951 0.1914 0.1063 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.28428202 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399947.28035369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.30671716 PAW double counting = 62049.21091152 -60426.54564674 entropy T*S EENTRO = -0.02176488 eigenvalues EBANDS = -2533.56324734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72559528 eV energy without entropy = -409.70383040 energy(sigma->0) = -409.71834032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.4516074E+00 (-0.2751854E-02) number of electron 674.0000015 magnetization 25.0580449 augmentation part 199.8942385 magnetization 19.4803555 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.531566 electrons x Angstroem Tr[quadrupol] -14399.834596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008266 eV added-field ion interaction 58.799356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59524E+00 rms(broyden)= 0.59524E+00 rms(prec ) = 0.69746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 3.8392 2.4017 1.4403 1.4403 0.6982 0.6982 0.6452 0.6452 0.5554 0.4002 0.4002 0.1252 0.2965 0.2965 0.2389 0.2389 0.1952 0.1913 0.1672 0.1387 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.44327200 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399953.68705582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90104645 PAW double counting = 62038.16876217 -60415.49256128 entropy T*S EENTRO = -0.02096457 eigenvalues EBANDS = -2530.37320831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17720269 eV energy without entropy = -410.15623812 energy(sigma->0) = -410.17021450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.1492313E+00 (-0.9520991E-03) number of electron 674.0000015 magnetization 27.2929510 augmentation part 199.8986959 magnetization 21.4222045 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.569871 electrons x Angstroem Tr[quadrupol] -14399.768371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009501 eV added-field ion interaction 64.736757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57078E+00 rms(broyden)= 0.57078E+00 rms(prec ) = 0.65943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 3.9601 2.3405 2.2874 1.3930 1.3930 0.7472 0.7472 0.6180 0.6180 0.6311 0.6311 0.4174 0.4174 0.3771 0.1252 0.3050 0.3050 0.2412 0.2412 0.1949 0.1949 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.37943785 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399950.11042069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99801843 PAW double counting = 62046.60318120 -60423.91161321 entropy T*S EENTRO = -0.02327470 eigenvalues EBANDS = -2539.84680692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.02797136 eV energy without entropy = -410.00469666 energy(sigma->0) = -410.02021312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12389 total energy-change (2. order) : 0.5574938E+00 (-0.9070300E-02) number of electron 674.0000015 magnetization 30.9124067 augmentation part 199.9301050 magnetization 23.8496350 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.670798 electrons x Angstroem Tr[quadrupol] -14399.036838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013164 eV added-field ion interaction 78.203269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57321E+00 rms(broyden)= 0.57321E+00 rms(prec ) = 0.67098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 5.0997 4.4398 2.3075 1.4111 1.4111 0.9107 0.9107 0.6894 0.6894 0.6179 0.6179 0.5431 0.3945 0.3945 0.1252 0.3098 0.3098 0.2907 0.2417 0.2417 0.1952 0.1952 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.84228673 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399932.89746077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47646209 PAW double counting = 62080.78784120 -60458.21566965 entropy T*S EENTRO = -0.02533386 eigenvalues EBANDS = -2570.32210994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47047753 eV energy without entropy = -409.44514367 energy(sigma->0) = -409.46203291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14238 total energy-change (2. order) : 0.3310847E+00 (-0.1489251E-01) number of electron 674.0000015 magnetization 34.6447881 augmentation part 199.9638905 magnetization 25.7696918 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.683246 electrons x Angstroem Tr[quadrupol] -14396.380520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013657 eV added-field ion interaction 55.192011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70521E+00 rms(broyden)= 0.70520E+00 rms(prec ) = 0.86571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 7.0631 4.5893 2.4017 1.4292 1.4292 0.9843 0.9843 0.6246 0.6246 0.6636 0.6636 0.5848 0.3929 0.3929 0.1252 0.3116 0.3116 0.2947 0.2421 0.2421 0.2109 0.1948 0.1948 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.83053558 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399914.76927295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13499638 PAW double counting = 62106.57601978 -60484.05000341 entropy T*S EENTRO = -0.01922472 eigenvalues EBANDS = -2565.72595014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13939280 eV energy without entropy = -409.12016809 energy(sigma->0) = -409.13298456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13674 total energy-change (2. order) : 0.7998333E+00 (-0.1155119E-01) number of electron 674.0000015 magnetization 24.5752680 augmentation part 199.9274629 magnetization 14.5253159 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.762119 electrons x Angstroem Tr[quadrupol] -14396.752388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016992 eV added-field ion interaction 77.480412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67256E+00 rms(broyden)= 0.67256E+00 rms(prec ) = 0.76790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 6.5129 2.1710 2.1710 2.2878 1.4681 1.4681 0.9428 0.9428 0.6252 0.6252 0.6876 0.6450 0.6450 0.3929 0.3929 0.1252 0.3206 0.3206 0.2989 0.2416 0.2416 0.2452 0.1951 0.1951 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.11560221 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399916.00673242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.20497610 PAW double counting = 62104.27117223 -60481.42178345 entropy T*S EENTRO = -0.00991327 eigenvalues EBANDS = -2587.37638755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.33955947 eV energy without entropy = -408.32964620 energy(sigma->0) = -408.33625505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15973 total energy-change (2. order) :-0.2632267E+01 (-0.7928603E-01) number of electron 674.0000015 magnetization 16.2578981 augmentation part 199.8830900 magnetization 10.3284919 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.524433 electrons x Angstroem Tr[quadrupol] -14399.832429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008046 eV added-field ion interaction 58.010274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75143E+00 rms(broyden)= 0.75141E+00 rms(prec ) = 0.85037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 8.0395 2.7378 2.7378 2.2996 1.4898 1.4898 0.9606 0.9606 0.6270 0.6270 0.6860 0.6393 0.6393 0.3932 0.3932 0.1252 0.3243 0.3243 0.3008 0.2414 0.2414 0.2600 0.1701 0.1954 0.1954 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.65440963 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399960.75569734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55860947 PAW double counting = 62022.15712245 -60399.36318062 entropy T*S EENTRO = -0.02169490 eigenvalues EBANDS = -2523.08490232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97182695 eV energy without entropy = -410.95013205 energy(sigma->0) = -410.96459532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16036 total energy-change (2. order) :-0.1379665E+01 (-0.6559286E-01) number of electron 674.0000015 magnetization 4.0462685 augmentation part 199.8091968 magnetization 1.3097757 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.157694 electrons x Angstroem Tr[quadrupol] -14402.263129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction 9.444907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65341E+00 rms(broyden)= 0.65339E+00 rms(prec ) = 0.71049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 10.9753 3.4040 3.4040 2.2870 1.4561 1.4561 0.9597 0.9597 0.6283 0.6283 0.6461 0.6461 0.6226 0.3963 0.3963 0.1252 0.3915 0.3621 0.3058 0.3058 0.2416 0.2416 0.2503 0.1952 0.1952 0.1701 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09636096 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400013.43327023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41256764 PAW double counting = 61927.25743405 -60304.12986576 entropy T*S EENTRO = 0.00196700 eigenvalues EBANDS = -2422.44019220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.35149188 eV energy without entropy = -412.35345888 energy(sigma->0) = -412.35214755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16263 total energy-change (2. order) :-0.1569185E+01 (-0.6833289E-01) number of electron 674.0000015 magnetization 1.5812179 augmentation part 199.7755288 magnetization 1.0265471 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.091573 electrons x Angstroem Tr[quadrupol] -14407.005873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -3.572124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48755E+00 rms(broyden)= 0.48753E+00 rms(prec ) = 0.51003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 12.5048 3.3019 3.3019 2.2038 1.4319 1.4319 0.9364 0.9364 0.6303 0.6303 0.6515 0.6515 0.6384 0.3958 0.3958 0.4011 0.3825 0.1252 0.3049 0.3049 0.2916 0.2417 0.2417 0.2515 0.1951 0.1951 0.1698 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07981298 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400071.32401359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08445756 PAW double counting = 61829.76653497 -60206.26123303 entropy T*S EENTRO = 0.00677982 eigenvalues EBANDS = -2352.15652178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92067641 eV energy without entropy = -413.92745623 energy(sigma->0) = -413.92293635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12512 total energy-change (2. order) :-0.1925054E+00 (-0.6089600E-02) number of electron 674.0000015 magnetization 3.7158385 augmentation part 199.7990741 magnetization 3.7528945 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.143853 electrons x Angstroem Tr[quadrupol] -14407.980453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction -4.323886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44735E+00 rms(broyden)= 0.44735E+00 rms(prec ) = 0.46856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 12.7763 3.1864 3.1864 2.1241 1.5123 1.5123 0.9224 0.9224 0.7679 0.7679 0.6184 0.6184 0.6432 0.5566 0.5566 0.3974 0.3974 0.1252 0.3639 0.3225 0.3225 0.3017 0.2416 0.2416 0.2474 0.1951 0.1951 0.1697 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32769012 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400078.58585504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89675664 PAW double counting = 61857.15924413 -60234.10777485 entropy T*S EENTRO = 0.00668686 eigenvalues EBANDS = -2343.69343637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11318184 eV energy without entropy = -414.11986870 energy(sigma->0) = -414.11541079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.5206647E+00 (-0.5613363E-02) number of electron 674.0000015 magnetization 4.4286383 augmentation part 199.8228681 magnetization 4.0884773 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.173827 electrons x Angstroem Tr[quadrupol] -14407.765792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction -4.706223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37924E+00 rms(broyden)= 0.37923E+00 rms(prec ) = 0.40346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 14.3341 3.2791 3.2791 1.9620 1.6775 1.6775 1.0879 1.0879 0.8535 0.8535 0.6238 0.6238 0.5874 0.5874 0.5772 0.3973 0.3973 0.4249 0.1252 0.3217 0.3217 0.3069 0.2416 0.2416 0.2585 0.1951 0.1951 0.2166 0.1710 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94507448 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400073.60351275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34820283 PAW double counting = 61909.26300533 -60286.77142188 entropy T*S EENTRO = 0.00764782 eigenvalues EBANDS = -2347.70634906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63384655 eV energy without entropy = -414.64149436 energy(sigma->0) = -414.63639582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13828 total energy-change (2. order) :-0.6942417E+00 (-0.1054300E-01) number of electron 674.0000015 magnetization 1.8033517 augmentation part 199.8800858 magnetization 1.3391289 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.231407 electrons x Angstroem Tr[quadrupol] -14408.576916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001567 eV added-field ion interaction -5.574716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33331E+00 rms(broyden)= 0.33330E+00 rms(prec ) = 0.37645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 16.7708 3.2254 3.2254 1.8611 1.8611 1.7238 1.1573 1.1573 0.8840 0.8840 0.6269 0.6269 0.6117 0.6117 0.5359 0.5359 0.3936 0.3936 0.1252 0.3256 0.3256 0.3162 0.2911 0.2416 0.2416 0.2492 0.1951 0.1951 0.1799 0.1703 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.07589970 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400074.13557882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58123203 PAW double counting = 61962.77861304 -60341.09072569 entropy T*S EENTRO = 0.00596505 eigenvalues EBANDS = -2345.42700018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32808821 eV energy without entropy = -415.33405326 energy(sigma->0) = -415.33007656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12768 total energy-change (2. order) :-0.3248931E+00 (-0.6832543E-02) number of electron 674.0000015 magnetization 0.7202219 augmentation part 199.9313287 magnetization 0.7712444 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.313110 electrons x Angstroem Tr[quadrupol] -14409.973385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002868 eV added-field ion interaction -17.819152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31629E+00 rms(broyden)= 0.31629E+00 rms(prec ) = 0.39691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 19.0064 3.1278 3.1278 2.0230 2.0230 1.5289 1.2235 1.2235 0.9719 0.9719 0.6290 0.6290 0.6641 0.6641 0.5064 0.4866 0.4866 0.3916 0.3916 0.3585 0.1252 0.3103 0.3103 0.2900 0.2416 0.2416 0.2467 0.1951 0.1951 0.1740 0.1703 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.83016152 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400079.13022591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14250558 PAW double counting = 61967.03561539 -60345.80613708 entropy T*S EENTRO = 0.00565207 eigenvalues EBANDS = -2327.61405957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65298133 eV energy without entropy = -415.65863340 energy(sigma->0) = -415.65486535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.6589474E-01 (-0.2388070E-02) number of electron 674.0000015 magnetization 0.9106994 augmentation part 199.9685756 magnetization 1.1406159 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.318338 electrons x Angstroem Tr[quadrupol] -14410.198748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002965 eV added-field ion interaction -13.367720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28554E+00 rms(broyden)= 0.28554E+00 rms(prec ) = 0.36084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 20.4946 3.1256 3.1256 2.0583 2.0583 1.5206 1.3613 1.3613 1.0111 1.0111 0.6950 0.6950 0.6260 0.6260 0.6339 0.4871 0.4871 0.3978 0.3978 0.3839 0.1252 0.3182 0.3182 0.3119 0.2714 0.2416 0.2416 0.2452 0.1951 0.1951 0.1741 0.1702 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28149756 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400068.63248237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90631936 PAW double counting = 61971.83286988 -60350.90901854 entropy T*S EENTRO = 0.00493997 eigenvalues EBANDS = -2342.08650860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71887607 eV energy without entropy = -415.72381603 energy(sigma->0) = -415.72052272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.2631593E+00 (-0.2088816E-02) number of electron 674.0000015 magnetization 1.1223073 augmentation part 200.0052230 magnetization 1.2770925 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.287434 electrons x Angstroem Tr[quadrupol] -14409.583176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002417 eV added-field ion interaction -9.497209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22787E+00 rms(broyden)= 0.22787E+00 rms(prec ) = 0.28663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 20.9650 3.1297 3.1297 1.8472 1.8472 1.7553 1.5576 1.5576 1.0024 1.0024 0.7357 0.7357 0.6228 0.6228 0.6562 0.5230 0.5230 0.4597 0.3967 0.3967 0.1252 0.3209 0.3209 0.3150 0.2881 0.2416 0.2416 0.2556 0.2439 0.1951 0.1951 0.1703 0.1738 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.15255573 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400046.15489276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44905683 PAW double counting = 61973.98908167 -60353.26883906 entropy T*S EENTRO = 0.00461423 eigenvalues EBANDS = -2368.03711872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98203541 eV energy without entropy = -415.98664964 energy(sigma->0) = -415.98357349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.1863464E+00 (-0.1159826E-02) number of electron 674.0000015 magnetization 1.1747022 augmentation part 200.0339749 magnetization 1.2750335 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.258977 electrons x Angstroem Tr[quadrupol] -14408.685993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001962 eV added-field ion interaction -14.738466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18036E+00 rms(broyden)= 0.18036E+00 rms(prec ) = 0.22337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 21.0311 3.1080 3.1080 2.0460 1.7439 1.7439 1.5892 1.5892 1.0073 1.0073 0.7594 0.7594 0.6223 0.6223 0.6362 0.5453 0.5453 0.4649 0.3945 0.3945 0.1252 0.3304 0.3304 0.3011 0.3011 0.2902 0.2416 0.2416 0.2468 0.1951 0.1951 0.2153 0.1738 0.1703 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.91175352 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400022.95367416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12307179 PAW double counting = 61975.80085941 -60355.16761204 entropy T*S EENTRO = 0.00353683 eigenvalues EBANDS = -2385.76982387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16838184 eV energy without entropy = -416.17191867 energy(sigma->0) = -416.16956078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.1337712E+00 (-0.4609522E-03) number of electron 674.0000015 magnetization 1.1950809 augmentation part 200.0469847 magnetization 1.2692519 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.210812 electrons x Angstroem Tr[quadrupol] -14408.099892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001300 eV added-field ion interaction -14.513319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16741E+00 rms(broyden)= 0.16741E+00 rms(prec ) = 0.21115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 21.1355 3.0609 3.0609 2.0947 2.0159 2.0159 1.4257 1.4257 1.0304 1.0304 0.8052 0.8052 0.6252 0.6252 0.5985 0.5985 0.5995 0.4409 0.4409 0.3919 0.3919 0.3653 0.1252 0.3129 0.3129 0.2942 0.2416 0.2416 0.2554 0.2435 0.1951 0.1951 0.1873 0.1734 0.1703 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.13756315 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -400008.43786888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92045432 PAW double counting = 61976.84101234 -60356.23626847 entropy T*S EENTRO = 0.00374886 eigenvalues EBANDS = -2400.41430108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30215308 eV energy without entropy = -416.30590194 energy(sigma->0) = -416.30340270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.7282020E-01 (-0.5516629E-03) number of electron 674.0000015 magnetization 1.1912799 augmentation part 200.0658001 magnetization 1.2369743 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.157454 electrons x Angstroem Tr[quadrupol] -14407.353236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000725 eV added-field ion interaction -11.309633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13782E+00 rms(broyden)= 0.13782E+00 rms(prec ) = 0.17332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 21.6324 2.9800 2.9800 2.4745 2.4745 2.1441 1.3122 1.3122 1.1718 1.1718 0.9148 0.9148 0.6804 0.6804 0.6268 0.6268 0.6048 0.5041 0.5041 0.3961 0.3961 0.1252 0.3659 0.3288 0.3144 0.3144 0.2866 0.2416 0.2416 0.2500 0.2432 0.1951 0.1951 0.1740 0.1703 0.1665 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34182331 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399987.78390847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74665767 PAW double counting = 61980.21138560 -60359.67106055 entropy T*S EENTRO = 0.00327331 eigenvalues EBANDS = -2424.10665082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37497328 eV energy without entropy = -416.37824659 energy(sigma->0) = -416.37606439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12515 total energy-change (2. order) :-0.1768404E+00 (-0.1539075E-02) number of electron 674.0000015 magnetization 1.3586534 augmentation part 200.1067790 magnetization 1.3470990 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.065382 electrons x Angstroem Tr[quadrupol] -14405.827596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -4.501204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76964E-01 rms(broyden)= 0.76960E-01 rms(prec ) = 0.87103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 21.6458 2.9589 2.9589 2.6929 2.6929 2.1893 1.3579 1.3579 1.2263 1.2263 0.9456 0.9456 0.7002 0.7002 0.6260 0.6260 0.6249 0.5106 0.5106 0.3962 0.3962 0.4232 0.1252 0.3415 0.3209 0.3209 0.2986 0.2880 0.2416 0.2416 0.2471 0.2413 0.1951 0.1951 0.1741 0.1702 0.1669 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15085334 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399945.04503829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37472207 PAW double counting = 61984.62372588 -60364.20587839 entropy T*S EENTRO = 0.00271388 eigenvalues EBANDS = -2473.33641880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55181364 eV energy without entropy = -416.55452752 energy(sigma->0) = -416.55271827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.1688385E+00 (-0.5309692E-03) number of electron 674.0000015 magnetization 1.4717717 augmentation part 200.1246824 magnetization 1.3885275 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.001676 electrons x Angstroem Tr[quadrupol] -14404.755666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.110357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56560E-01 rms(broyden)= 0.56558E-01 rms(prec ) = 0.61549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 21.5951 3.1688 3.1688 2.9445 2.9445 2.2316 1.5287 1.5287 1.2023 1.2023 0.9616 0.9616 0.7053 0.7053 0.6259 0.6259 0.7168 0.6141 0.5079 0.5079 0.3953 0.3953 0.1252 0.3799 0.3445 0.3174 0.3133 0.3133 0.2825 0.2416 0.2416 0.2476 0.2423 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76253929 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399918.41359630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11632202 PAW double counting = 61989.11260853 -60368.72523253 entropy T*S EENTRO = 0.00267332 eigenvalues EBANDS = -2504.45947315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72065215 eV energy without entropy = -416.72332547 energy(sigma->0) = -416.72154326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) :-0.1149190E+00 (-0.1226960E-02) number of electron 674.0000015 magnetization 1.3001587 augmentation part 200.1470493 magnetization 1.1185976 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.148146 electrons x Angstroem Tr[quadrupol] -14402.583864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000642 eV added-field ion interaction 8.431028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53152E-01 rms(broyden)= 0.53147E-01 rms(prec ) = 0.61355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 21.7978 3.5005 3.5005 2.9623 2.9623 2.1400 1.6547 1.6547 1.2258 1.2258 0.9527 0.9527 0.9205 0.7055 0.7055 0.6259 0.6259 0.6912 0.5035 0.5035 0.4890 0.3958 0.3958 0.1252 0.3421 0.3421 0.3153 0.3153 0.2966 0.2764 0.2416 0.2416 0.2463 0.2427 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.08256756 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399868.48254083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88259892 PAW double counting = 61997.49254591 -60377.06567322 entropy T*S EENTRO = 0.00282250 eigenvalues EBANDS = -2562.63139862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83557111 eV energy without entropy = -416.83839361 energy(sigma->0) = -416.83651194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11897 total energy-change (2. order) :-0.1262782E-01 (-0.8173463E-03) number of electron 674.0000015 magnetization 0.9673752 augmentation part 200.1676714 magnetization 0.7768626 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.248735 electrons x Angstroem Tr[quadrupol] -14400.824334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001810 eV added-field ion interaction 9.702812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44924E-01 rms(broyden)= 0.44919E-01 rms(prec ) = 0.50562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 21.9432 4.2680 2.9678 2.9678 2.7873 2.2313 1.7670 1.7670 1.2703 1.2703 0.9492 0.9492 0.8837 0.8837 0.7064 0.7064 0.6259 0.6259 0.5656 0.4967 0.4967 0.3958 0.3958 0.3928 0.1252 0.3666 0.3228 0.3228 0.3036 0.2900 0.2416 0.2416 0.2680 0.2465 0.2423 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35318353 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399831.63110530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78212792 PAW double counting = 62006.92506986 -60386.52848281 entropy T*S EENTRO = 0.00255101 eigenvalues EBANDS = -2600.63504979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84819893 eV energy without entropy = -416.85074994 energy(sigma->0) = -416.84904927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.7538948E-01 (-0.4211680E-03) number of electron 674.0000015 magnetization 0.6222779 augmentation part 200.1755698 magnetization 0.4930211 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.269532 electrons x Angstroem Tr[quadrupol] -14400.103676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002125 eV added-field ion interaction 8.101535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32178E-01 rms(broyden)= 0.32177E-01 rms(prec ) = 0.33720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 21.9346 5.9344 2.9646 2.9646 2.6580 2.6580 1.8462 1.3749 1.3749 1.2667 1.1346 1.1346 0.9495 0.9495 0.7027 0.7027 0.6259 0.6259 0.6684 0.5025 0.5025 0.5064 0.3958 0.3958 0.3789 0.1252 0.3243 0.3243 0.3104 0.3086 0.2872 0.2416 0.2416 0.2559 0.2466 0.2424 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75159115 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399817.57055884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67802522 PAW double counting = 62011.52709365 -60391.17002624 entropy T*S EENTRO = 0.00236418 eigenvalues EBANDS = -2613.02558421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92358841 eV energy without entropy = -416.92595259 energy(sigma->0) = -416.92437647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12089 total energy-change (2. order) :-0.9390383E-01 (-0.8408640E-03) number of electron 674.0000015 magnetization 0.4449057 augmentation part 200.1823215 magnetization 0.3690263 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.307289 electrons x Angstroem Tr[quadrupol] -14399.066713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002762 eV added-field ion interaction 9.236426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35232E-01 rms(broyden)= 0.35230E-01 rms(prec ) = 0.41130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 22.0011 6.9917 2.9671 2.9671 2.7269 2.7269 2.0566 1.4939 1.4939 1.1941 1.1941 0.9523 0.9523 0.9434 0.7539 0.7042 0.7042 0.6259 0.6259 0.4997 0.4997 0.4789 0.4789 0.3960 0.3960 0.1252 0.3388 0.3388 0.3143 0.3143 0.3102 0.2815 0.2416 0.2416 0.2505 0.2470 0.2423 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.88584507 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399796.21376736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55790664 PAW double counting = 62019.50034014 -60399.17282338 entropy T*S EENTRO = 0.00219244 eigenvalues EBANDS = -2635.46069246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01749224 eV energy without entropy = -417.01968468 energy(sigma->0) = -417.01822305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.4624068E-01 (-0.3469326E-03) number of electron 674.0000015 magnetization 0.1451413 augmentation part 200.1842800 magnetization 0.0922286 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.339097 electrons x Angstroem Tr[quadrupol] -14399.077105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003364 eV added-field ion interaction 24.356804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25830E-01 rms(broyden)= 0.25829E-01 rms(prec ) = 0.28758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 22.3877 8.1005 2.9736 2.9736 2.7663 2.7663 2.4352 1.6526 1.6526 1.2281 1.2281 0.9531 0.9531 0.9114 0.9114 0.6986 0.6986 0.6260 0.6260 0.6020 0.5738 0.4994 0.4994 0.3958 0.3958 0.3810 0.1252 0.3295 0.3295 0.3141 0.3141 0.2915 0.2796 0.2416 0.2416 0.2478 0.2456 0.2428 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.00562168 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399784.22560747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50352325 PAW double counting = 62024.64510552 -60404.33319477 entropy T*S EENTRO = 0.00227051 eigenvalues EBANDS = -2662.54495830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06373292 eV energy without entropy = -417.06600343 energy(sigma->0) = -417.06448976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.7447056E-01 (-0.3570804E-03) number of electron 674.0000015 magnetization -0.0915349 augmentation part 200.1810778 magnetization -0.0931346 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.345264 electrons x Angstroem Tr[quadrupol] -14398.408629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003487 eV added-field ion interaction 17.588823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18873E-01 rms(broyden)= 0.18873E-01 rms(prec ) = 0.20885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 22.7137 7.4165 2.8696 2.8696 2.9469 2.3365 1.6932 1.6932 1.0671 0.9471 0.9471 0.9277 0.9277 0.7491 0.6274 0.6274 0.5999 0.5419 0.5419 0.4902 0.4902 0.0953 0.3976 0.3731 0.1691 0.1671 0.1671 0.1739 0.1949 0.1949 0.3153 0.3153 0.2974 0.2974 0.2846 0.2749 0.2409 0.2458 0.2458 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.23751725 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399778.35520919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44171793 PAW double counting = 62026.42730903 -60406.11743930 entropy T*S EENTRO = 0.00232246 eigenvalues EBANDS = -2661.65792834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13820349 eV energy without entropy = -417.14052595 energy(sigma->0) = -417.13897764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10839 total energy-change (2. order) :-0.6309475E-02 (-0.1127911E-03) number of electron 674.0000015 magnetization 0.0788240 augmentation part 200.1704374 magnetization 0.1325887 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.306138 electrons x Angstroem Tr[quadrupol] -14398.663252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002742 eV added-field ion interaction 13.768812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17137E-01 rms(broyden)= 0.17136E-01 rms(prec ) = 0.19694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 22.5066 8.7615 2.8826 2.8826 2.8135 2.2368 1.7470 1.6457 1.6457 0.9524 0.9524 0.9370 0.9370 0.7469 0.6980 0.6980 0.5839 0.5477 0.5477 0.4912 0.4912 0.0923 0.3980 0.3980 0.3437 0.1691 0.1671 0.1671 0.1740 0.1943 0.1951 0.3272 0.3015 0.3015 0.2953 0.2849 0.2740 0.2405 0.2472 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.41825185 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399788.31721812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47348149 PAW double counting = 62019.02879345 -60398.65369026 entropy T*S EENTRO = 0.00241143 eigenvalues EBANDS = -2647.98004948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14451296 eV energy without entropy = -417.14692439 energy(sigma->0) = -417.14531677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.5781784E-01 (-0.1961394E-03) number of electron 674.0000015 magnetization 0.0344419 augmentation part 200.1647071 magnetization 0.0392105 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.301747 electrons x Angstroem Tr[quadrupol] -14398.369191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002664 eV added-field ion interaction 12.671018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16818E-01 rms(broyden)= 0.16817E-01 rms(prec ) = 0.23601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 22.5678 9.6476 2.8830 2.8830 2.7308 2.2439 2.2439 1.6622 1.6622 0.9579 0.9579 0.9270 0.9270 0.8967 0.7043 0.7043 0.5599 0.5599 0.5751 0.5253 0.5253 0.4757 0.0923 0.3990 0.3835 0.3439 0.1691 0.1671 0.1671 0.1740 0.1948 0.1948 0.3105 0.3105 0.2963 0.2963 0.2844 0.2731 0.2461 0.2461 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.32053648 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399784.66216976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42488858 PAW double counting = 62020.57935152 -60400.20068292 entropy T*S EENTRO = 0.00239376 eigenvalues EBANDS = -2650.55015513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20233080 eV energy without entropy = -417.20472455 energy(sigma->0) = -417.20312872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.3691151E-01 (-0.4223198E-04) number of electron 674.0000015 magnetization -0.0145526 augmentation part 200.1648094 magnetization -0.0063807 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.292314 electrons x Angstroem Tr[quadrupol] -14398.387831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002500 eV added-field ion interaction 12.274893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13484E-01 rms(broyden)= 0.13484E-01 rms(prec ) = 0.18432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 22.5723 9.9836 2.8648 2.8648 2.7293 2.3967 2.3967 1.7000 1.7000 1.0873 0.9503 0.9503 0.9153 0.9153 0.6771 0.6771 0.5611 0.5611 0.5747 0.5620 0.5620 0.0926 0.4440 0.4440 0.3925 0.3567 0.1691 0.1671 0.1671 0.1740 0.1948 0.1948 0.3273 0.3273 0.3032 0.3032 0.2986 0.2849 0.2727 0.2424 0.2424 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.92457554 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399785.05446720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39033686 PAW double counting = 62017.73416060 -60397.34803719 entropy T*S EENTRO = 0.00250583 eigenvalues EBANDS = -2649.77182343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23924231 eV energy without entropy = -417.24174814 energy(sigma->0) = -417.24007759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.2797630E-01 (-0.2343046E-04) number of electron 674.0000015 magnetization 0.0518444 augmentation part 200.1654341 magnetization 0.0657938 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.279529 electrons x Angstroem Tr[quadrupol] -14398.491137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002286 eV added-field ion interaction 11.738040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10649E-01 rms(broyden)= 0.10649E-01 rms(prec ) = 0.13565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 22.3140 10.5807 2.8525 2.8525 3.1165 2.9436 2.0538 1.7431 1.7431 1.3841 0.9189 0.9189 0.9279 0.9279 0.7271 0.7271 0.7223 0.5448 0.5448 0.5721 0.5450 0.5450 0.5080 0.0925 0.3931 0.3844 0.3543 0.1692 0.1671 0.1671 0.1740 0.1948 0.1948 0.3124 0.3124 0.2995 0.2995 0.2848 0.2750 0.2604 0.2467 0.2467 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38793578 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399787.16012162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36522866 PAW double counting = 62014.75801966 -60394.36700380 entropy T*S EENTRO = 0.00252497 eigenvalues EBANDS = -2647.13730893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26721861 eV energy without entropy = -417.26974358 energy(sigma->0) = -417.26806026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.2519944E-01 (-0.3025221E-04) number of electron 674.0000015 magnetization 0.0764116 augmentation part 200.1638604 magnetization 0.0704431 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.264975 electrons x Angstroem Tr[quadrupol] -14398.649538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002054 eV added-field ion interaction 11.917489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84452E-02 rms(broyden)= 0.84448E-02 rms(prec ) = 0.10941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 16.7436 8.8196 2.6821 2.6821 2.4890 2.4890 1.8253 1.8253 1.2105 0.9102 0.9102 0.9452 0.9452 0.7584 0.6668 0.6668 0.5379 0.5379 0.5244 0.4724 0.4371 0.4371 0.1103 0.3767 0.3489 0.3167 0.3167 0.1743 0.1704 0.1669 0.1669 0.1927 0.2905 0.2249 0.2735 0.2484 0.2484 0.2407 0.2438 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.56761658 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399790.17254562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34501946 PAW double counting = 62013.23014553 -60392.83706169 entropy T*S EENTRO = 0.00249949 eigenvalues EBANDS = -2644.31159847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29241805 eV energy without entropy = -417.29491754 energy(sigma->0) = -417.29325122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.6463863E-02 (-0.1044059E-04) number of electron 674.0000015 magnetization 0.0362324 augmentation part 200.1626444 magnetization 0.0258817 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.262233 electrons x Angstroem Tr[quadrupol] -14398.788250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002012 eV added-field ion interaction 12.576550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47844E-02 rms(broyden)= 0.47838E-02 rms(prec ) = 0.52021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 17.0340 9.3284 2.6755 2.6755 2.5452 2.5452 1.9286 1.9286 1.1989 0.9087 0.9087 0.9535 0.9535 0.7880 0.7186 0.6471 0.6471 0.5265 0.5265 0.5172 0.4537 0.4537 0.0972 0.3784 0.3608 0.3345 0.3155 0.3155 0.1742 0.1702 0.1670 0.1670 0.1927 0.2903 0.2736 0.2284 0.2479 0.2479 0.2469 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.22672069 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399792.49012767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35398775 PAW double counting = 62014.78159938 -60394.39694773 entropy T*S EENTRO = 0.00246522 eigenvalues EBANDS = -2642.64715851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28595419 eV energy without entropy = -417.28841941 energy(sigma->0) = -417.28677593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9375 total energy-change (2. order) :-0.1316009E-01 (-0.8866593E-05) number of electron 674.0000015 magnetization -0.0021809 augmentation part 200.1635120 magnetization -0.0062625 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.252842 electrons x Angstroem Tr[quadrupol] -14398.911677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001870 eV added-field ion interaction 12.880539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34398E-02 rms(broyden)= 0.34394E-02 rms(prec ) = 0.39029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 17.0556 9.7873 2.7234 2.7234 2.6355 2.6355 1.9875 1.9875 0.9472 0.9472 1.1653 1.0675 0.9908 0.9908 0.7338 0.6604 0.6604 0.5708 0.5230 0.5230 0.4506 0.4406 0.4406 0.1026 0.3718 0.3516 0.1742 0.1671 0.1671 0.1694 0.1938 0.3191 0.3191 0.2150 0.2952 0.2861 0.2731 0.2459 0.2459 0.2430 0.2430 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.53085102 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399794.07333940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33993486 PAW double counting = 62013.85297492 -60393.47231377 entropy T*S EENTRO = 0.00243013 eigenvalues EBANDS = -2641.36315870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29911428 eV energy without entropy = -417.30154440 energy(sigma->0) = -417.29992432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9086 total energy-change (2. order) :-0.6369723E-02 (-0.9867853E-05) number of electron 674.0000015 magnetization 0.0077026 augmentation part 200.1635553 magnetization 0.0095562 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.245347 electrons x Angstroem Tr[quadrupol] -14399.010309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001761 eV added-field ion interaction 13.230763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29254E-02 rms(broyden)= 0.29250E-02 rms(prec ) = 0.32742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 16.9368 10.4808 3.2118 2.6990 2.6990 2.4518 2.1016 2.1016 1.2654 1.2654 0.9357 0.9357 0.9895 0.9895 0.8538 0.6612 0.6612 0.6133 0.5064 0.5064 0.4714 0.4714 0.4534 0.1052 0.3748 0.3748 0.3333 0.3191 0.3191 0.1968 0.1946 0.1742 0.1694 0.1670 0.1670 0.2923 0.2733 0.2491 0.2491 0.2441 0.2441 0.2534 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88118434 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399795.37085973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33323479 PAW double counting = 62013.21915359 -60392.84082810 entropy T*S EENTRO = 0.00250955 eigenvalues EBANDS = -2640.41338511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30548400 eV energy without entropy = -417.30799355 energy(sigma->0) = -417.30632051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8621 total energy-change (2. order) :-0.2242717E-02 (-0.6771166E-05) number of electron 674.0000015 magnetization 0.0074289 augmentation part 200.1627889 magnetization 0.0060771 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.239036 electrons x Angstroem Tr[quadrupol] -14399.224610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction 15.743156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15620E-02 rms(broyden)= 0.15615E-02 rms(prec ) = 0.17380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 16.9278 11.0630 3.4590 2.6948 2.6948 2.3300 2.1484 2.0435 1.9230 1.2202 0.9280 0.9280 0.9912 0.9912 0.8426 0.6575 0.6575 0.6545 0.6545 0.5157 0.5157 0.4708 0.4708 0.4679 0.0984 0.3749 0.3650 0.3283 0.3171 0.3171 0.1970 0.1872 0.1742 0.1669 0.1669 0.1694 0.2928 0.2734 0.2505 0.2505 0.2442 0.2442 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39366655 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399797.09400650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33286385 PAW double counting = 62013.30316737 -60392.92644540 entropy T*S EENTRO = 0.00247063 eigenvalues EBANDS = -2641.20294989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30772672 eV energy without entropy = -417.31019735 energy(sigma->0) = -417.30855026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7448 total energy-change (2. order) :-0.9080853E-03 (-0.2302026E-05) number of electron 674.0000015 magnetization 0.0060732 augmentation part 200.1621933 magnetization 0.0047220 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.237504 electrons x Angstroem Tr[quadrupol] -14399.345318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 17.768159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13343E-02 rms(broyden)= 0.13340E-02 rms(prec ) = 0.15531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 13.3080 7.8881 3.0720 2.2741 2.2741 2.2969 1.9040 1.8409 1.8409 1.2040 0.8990 0.8990 0.7658 0.7658 0.6812 0.6290 0.6290 0.5388 0.4762 0.4762 0.0860 0.4472 0.3843 0.3713 0.3608 0.3304 0.3153 0.3153 0.1867 0.1743 0.1663 0.1669 0.1699 0.2909 0.2148 0.2736 0.2488 0.2488 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.41869075 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399797.54553809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33315793 PAW double counting = 62013.64397485 -60393.26813831 entropy T*S EENTRO = 0.00246577 eigenvalues EBANDS = -2642.77675436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30863480 eV energy without entropy = -417.31110057 energy(sigma->0) = -417.30945672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6717 total energy-change (2. order) :-0.4133904E-03 (-0.9264013E-06) number of electron 674.0000015 magnetization -0.0019048 augmentation part 200.1621578 magnetization -0.0029615 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.237464 electrons x Angstroem Tr[quadrupol] -14399.450388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 19.890662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78277E-03 rms(broyden)= 0.78235E-03 rms(prec ) = 0.87568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 13.4287 7.6854 3.6681 2.3004 2.3004 2.2484 1.9777 1.9777 1.8081 1.1939 0.8975 0.8975 0.9215 0.7494 0.7494 0.6287 0.6287 0.5821 0.0920 0.5256 0.4715 0.4715 0.4565 0.1865 0.1743 0.1697 0.1663 0.1668 0.3729 0.3626 0.2130 0.3153 0.3153 0.3427 0.2872 0.2968 0.2736 0.2444 0.2444 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.54119428 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399797.58127558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33320106 PAW double counting = 62013.80629255 -60393.43052436 entropy T*S EENTRO = 0.00247003 eigenvalues EBANDS = -2644.86391284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30904819 eV energy without entropy = -417.31151822 energy(sigma->0) = -417.30987153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5887 total energy-change (2. order) :-0.2885675E-03 (-0.4548228E-06) number of electron 674.0000015 magnetization -0.0089124 augmentation part 200.1622433 magnetization -0.0081856 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.236129 electrons x Angstroem Tr[quadrupol] -14399.172731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction 14.142676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67314E-03 rms(broyden)= 0.67267E-03 rms(prec ) = 0.80330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 13.5738 7.6337 4.1225 2.2798 2.2798 2.2433 2.0143 2.0143 1.7868 1.1778 1.1778 0.8971 0.8971 0.7610 0.7610 0.6404 0.6271 0.6271 0.5273 0.4696 0.4696 0.0894 0.4581 0.3924 0.3767 0.3576 0.3298 0.3148 0.3148 0.1861 0.1747 0.1664 0.1668 0.1701 0.2130 0.2903 0.2738 0.2696 0.2444 0.2444 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.79322632 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399797.84309831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33322017 PAW double counting = 62013.75771733 -60393.38214635 entropy T*S EENTRO = 0.00246093 eigenvalues EBANDS = -2638.85422353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30933676 eV energy without entropy = -417.31179769 energy(sigma->0) = -417.31015707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4733 total energy-change (2. order) :-0.2079393E-03 (-0.2630008E-06) number of electron 674.0000015 magnetization -0.0055091 augmentation part 200.1623638 magnetization -0.0033585 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.236086 electrons x Angstroem Tr[quadrupol] -14399.070315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction 12.026917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55574E-03 rms(broyden)= 0.55523E-03 rms(prec ) = 0.58985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 13.5797 7.6355 4.1864 2.2925 2.2925 2.2429 2.0185 2.0185 1.7882 1.3920 1.1865 0.9169 0.9169 0.7747 0.7747 0.6882 0.6299 0.6299 0.0888 0.5437 0.4735 0.4735 0.4951 0.4573 0.1854 0.1748 0.1663 0.1669 0.1702 0.2105 0.3689 0.3671 0.3576 0.3243 0.3158 0.3158 0.2922 0.2735 0.2586 0.2445 0.2445 0.2473 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67746868 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399797.97085503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33319081 PAW double counting = 62013.71854351 -60393.34264711 entropy T*S EENTRO = 0.00246762 eigenvalues EBANDS = -2636.61121985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30954470 eV energy without entropy = -417.31201232 energy(sigma->0) = -417.31036724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3556 total energy-change (2. order) :-0.1062483E-03 (-0.9784120E-07) number of electron 674.0000015 magnetization 0.0007533 augmentation part 200.1624049 magnetization 0.0020230 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.236192 electrons x Angstroem Tr[quadrupol] -14399.035837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001632 eV added-field ion interaction 11.327623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35603E-03 rms(broyden)= 0.35524E-03 rms(prec ) = 0.38857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2399 13.5259 7.5929 4.2397 2.3520 2.3520 2.2438 2.1211 2.1211 1.7679 1.5937 1.1882 0.9005 0.9005 0.9368 0.7579 0.7579 0.6452 0.6452 0.6209 0.5273 0.4772 0.4772 0.0888 0.4568 0.4181 0.3774 0.2025 0.1828 0.1751 0.1663 0.1669 0.1702 0.3565 0.3299 0.3107 0.3107 0.3069 0.2854 0.2733 0.2440 0.2440 0.2506 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97817246 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399798.03587568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33332442 PAW double counting = 62013.73765629 -60393.36139484 entropy T*S EENTRO = 0.00246507 eigenvalues EBANDS = -2635.84750534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30965095 eV energy without entropy = -417.31211602 energy(sigma->0) = -417.31047264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.9246764E-04 (-0.1422885E-06) number of electron 674.0000015 magnetization 0.0022973 augmentation part 200.1623489 magnetization 0.0021586 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.236176 electrons x Angstroem Tr[quadrupol] -14399.038444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001632 eV added-field ion interaction 11.326885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21917E-03 rms(broyden)= 0.21789E-03 rms(prec ) = 0.26313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 11.2446 5.2357 5.2357 2.3026 2.1289 1.8493 1.8493 1.3171 1.3171 1.3305 1.3305 0.9937 0.6450 0.6450 0.7545 0.7219 0.7219 0.5966 0.5121 0.5121 0.4559 0.0835 0.4308 0.3723 0.3634 0.1670 0.1670 0.1743 0.1879 0.2091 0.3339 0.3150 0.2991 0.2871 0.2732 0.2732 0.2482 0.2482 0.2441 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97743558 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399798.15791601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33372874 PAW double counting = 62013.77623468 -60393.39926379 entropy T*S EENTRO = 0.00246603 eigenvalues EBANDS = -2635.72593532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30974341 eV energy without entropy = -417.31220944 energy(sigma->0) = -417.31056542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3315 total energy-change (2. order) :-0.3943360E-04 (-0.6449022E-07) number of electron 674.0000015 magnetization 0.0019087 augmentation part 200.1623027 magnetization 0.0014216 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.235808 electrons x Angstroem Tr[quadrupol] -14399.079983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001627 eV added-field ion interaction 12.012789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25953E-03 rms(broyden)= 0.25846E-03 rms(prec ) = 0.32245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 11.2447 5.4426 5.1137 2.3569 2.1929 2.1929 1.9957 1.3265 1.3265 1.4018 1.4018 1.0674 0.6472 0.6472 0.7826 0.7329 0.7329 0.5984 0.5984 0.5184 0.0858 0.4487 0.4487 0.3774 0.3654 0.3654 0.1670 0.1670 0.1743 0.1879 0.2095 0.3325 0.3149 0.2998 0.2876 0.2717 0.2717 0.2483 0.2483 0.2441 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.66334416 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399798.31337279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33401689 PAW double counting = 62013.76274019 -60393.38544265 entropy T*S EENTRO = 0.00246413 eigenvalues EBANDS = -2636.25703945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30978285 eV energy without entropy = -417.31224697 energy(sigma->0) = -417.31060422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3086 total energy-change (2. order) :-0.2632302E-04 (-0.5502936E-07) number of electron 674.0000015 magnetization 0.0000754 augmentation part 200.1623011 magnetization -0.0003760 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.235616 electrons x Angstroem Tr[quadrupol] -14399.120078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction 12.705958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19677E-03 rms(broyden)= 0.19536E-03 rms(prec ) = 0.25679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 11.4016 5.2956 5.2956 2.8560 2.2216 2.2216 1.5013 1.5013 1.8327 1.3873 1.3873 1.0796 0.6499 0.6499 0.7735 0.7294 0.6609 0.6609 0.6416 0.6416 0.0867 0.4755 0.4755 0.4102 0.3742 0.3742 0.1670 0.1670 0.1742 0.1879 0.2096 0.3309 0.3134 0.3134 0.2965 0.2872 0.2714 0.2714 0.2442 0.2447 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.35651576 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399798.42916948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33417605 PAW double counting = 62013.75120991 -60393.37373052 entropy T*S EENTRO = 0.00246527 eigenvalues EBANDS = -2636.83478283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30980917 eV energy without entropy = -417.31227444 energy(sigma->0) = -417.31063093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2907 total energy-change (2. order) :-0.2986402E-05 (-0.3055062E-07) number of electron 674.0000015 magnetization 0.0000754 augmentation part 200.1623011 magnetization -0.0003760 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.235477 electrons x Angstroem Tr[quadrupol] -14399.158612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001622 eV added-field ion interaction 13.401043 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.05160235 Ewald energy TEWEN = 349973.93287336 -Hartree energ DENC = -399798.49653789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33419159 PAW double counting = 62013.75531886 -60393.37802373 entropy T*S EENTRO = 0.00246475 eigenvalues EBANDS = -2637.46233477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30981216 eV energy without entropy = -417.31227691 energy(sigma->0) = -417.31063374 -------------------------------------------------------------------------------------------------------- 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 -74.0240 2 -74.0227 3 -74.0249 4 -74.0210 5 -74.0186 6 -74.0033 7 -74.0213 8 -74.0185 9 -74.0046 10 -74.0192 11 -74.0216 12 -74.0204 13 -74.0041 14 -74.0184 15 -74.0186 16 -74.0030 17 -74.5298 18 -74.5224 19 -74.5303 20 -74.5141 21 -74.5282 22 -74.5149 23 -74.5238 24 -74.4939 25 -74.5288 26 -74.5314 27 -74.5161 28 -74.5007 29 -74.5436 30 -74.5386 31 -74.4966 32 -74.5394 33 -74.4966 34 -74.4891 35 -74.5101 36 -74.5004 37 -74.4979 38 -74.5033 39 -74.5040 40 -74.4977 41 -74.4981 42 -74.5067 43 -74.5042 44 -74.5033 45 -74.5016 46 -74.5074 47 -74.5035 48 -74.4955 49 -74.0383 50 -73.9723 51 -74.3094 52 -73.9801 53 -73.9744 54 -73.9943 55 -73.9688 56 -74.0098 57 -73.9735 58 -73.9743 59 -73.9903 60 -74.0041 61 -74.0034 62 -73.9880 63 -74.0105 64 -74.0029 65 -41.5303 66 -41.3630 67 -40.1105 68 -40.8124 69 -78.1916 70 -77.3451 71 -75.8192 72 -75.8722 73 -94.2068 E-fermi : -0.3341 XC(G=0): -5.1699 alpha+bet : -5.3639 Fermi energy: -0.3341401602 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1009 1.00000 2 -22.4100 1.00000 3 -21.6942 1.00000 4 -20.2450 1.00000 5 -10.4984 1.00000 6 -10.2176 1.00000 7 -9.9610 1.00000 8 -9.7257 1.00000 9 -8.6061 1.00000 10 -8.1313 1.00000 11 -8.1261 1.00000 12 -8.1251 1.00000 13 -8.1215 1.00000 14 -8.1149 1.00000 15 -8.1140 1.00000 16 -7.7632 1.00000 17 -7.4768 1.00000 18 -7.4282 1.00000 19 -7.2175 1.00000 20 -7.1909 1.00000 21 -7.1869 1.00000 22 -7.1280 1.00000 23 -7.0478 1.00000 24 -7.0446 1.00000 25 -7.0437 1.00000 26 -7.0363 1.00000 27 -7.0342 1.00000 28 -7.0329 1.00000 29 -7.0312 1.00000 30 -7.0296 1.00000 31 -6.8621 1.00000 32 -6.5859 1.00000 33 -6.5826 1.00000 34 -6.5754 1.00000 35 -6.2935 1.00000 36 -6.2869 1.00000 37 -6.2863 1.00000 38 -6.2808 1.00000 39 -6.2796 1.00000 40 -6.2787 1.00000 41 -6.2773 1.00000 42 -6.2734 1.00000 43 -6.2729 1.00000 44 -6.2715 1.00000 45 -6.2708 1.00000 46 -6.2696 1.00000 47 -6.2675 1.00000 48 -6.2665 1.00000 49 -6.2625 1.00000 50 -6.1888 1.00000 51 -6.1814 1.00000 52 -6.1786 1.00000 53 -6.1477 1.00000 54 -6.1346 1.00000 55 -6.1237 1.00000 56 -6.1194 1.00000 57 -6.1156 1.00000 58 -6.1123 1.00000 59 -6.0466 1.00000 60 -6.0158 1.00000 61 -5.9262 1.00000 62 -5.9212 1.00000 63 -5.9176 1.00000 64 -5.9128 1.00000 65 -5.9106 1.00000 66 -5.9011 1.00000 67 -5.8190 1.00000 68 -5.7992 1.00000 69 -5.7967 1.00000 70 -5.7928 1.00000 71 -5.7907 1.00000 72 -5.7894 1.00000 73 -5.7315 1.00000 74 -5.4530 1.00000 75 -5.4456 1.00000 76 -5.4435 1.00000 77 -5.4422 1.00000 78 -5.4408 1.00000 79 -5.4382 1.00000 80 -5.3810 1.00000 81 -5.3589 1.00000 82 -5.3539 1.00000 83 -5.2982 1.00000 84 -5.2913 1.00000 85 -5.2877 1.00000 86 -5.2877 1.00000 87 -5.2869 1.00000 88 -5.2660 1.00000 89 -5.2520 1.00000 90 -5.2512 1.00000 91 -5.2469 1.00000 92 -5.2440 1.00000 93 -5.2396 1.00000 94 -5.2366 1.00000 95 -4.9653 1.00000 96 -4.8555 1.00000 97 -4.8435 1.00000 98 -4.8408 1.00000 99 -4.8372 1.00000 100 -4.8316 1.00000 101 -4.8064 1.00000 102 -4.7879 1.00000 103 -4.7866 1.00000 104 -4.7809 1.00000 105 -4.7790 1.00000 106 -4.7764 1.00000 107 -4.7757 1.00000 108 -4.7740 1.00000 109 -4.7696 1.00000 110 -4.7693 1.00000 111 -4.7659 1.00000 112 -4.7618 1.00000 113 -4.7183 1.00000 114 -4.6397 1.00000 115 -4.6345 1.00000 116 -4.6305 1.00000 117 -4.6279 1.00000 118 -4.6260 1.00000 119 -4.5602 1.00000 120 -4.3613 1.00000 121 -4.3505 1.00000 122 -4.3472 1.00000 123 -4.3441 1.00000 124 -4.3390 1.00000 125 -4.3373 1.00000 126 -4.3346 1.00000 127 -4.3320 1.00000 128 -4.3075 1.00000 129 -4.2488 1.00000 130 -4.2462 1.00000 131 -4.2370 1.00000 132 -4.2213 1.00000 133 -4.1964 1.00000 134 -4.1886 1.00000 135 -4.1811 1.00000 136 -4.1784 1.00000 137 -4.1755 1.00000 138 -4.1724 1.00000 139 -4.1325 1.00000 140 -4.0385 1.00000 141 -4.0319 1.00000 142 -4.0271 1.00000 143 -4.0245 1.00000 144 -4.0222 1.00000 145 -4.0177 1.00000 146 -4.0141 1.00000 147 -4.0095 1.00000 148 -3.9927 1.00000 149 -3.9058 1.00000 150 -3.9037 1.00000 151 -3.8083 1.00000 152 -3.8045 1.00000 153 -3.8001 1.00000 154 -3.7979 1.00000 155 -3.7937 1.00000 156 -3.7773 1.00000 157 -3.7242 1.00000 158 -3.7171 1.00000 159 -3.7134 1.00000 160 -3.5683 1.00000 161 -3.5538 1.00000 162 -3.5533 1.00000 163 -3.5506 1.00000 164 -3.5480 1.00000 165 -3.5392 1.00000 166 -3.4766 1.00000 167 -3.4643 1.00000 168 -3.4586 1.00000 169 -3.4560 1.00000 170 -3.4455 1.00000 171 -3.4402 1.00000 172 -3.4364 1.00000 173 -3.4340 1.00000 174 -3.3907 1.00000 175 -3.3865 1.00000 176 -3.3752 1.00000 177 -3.3667 1.00000 178 -3.3619 1.00000 179 -3.3606 1.00000 180 -3.3583 1.00000 181 -3.3569 1.00000 182 -3.3543 1.00000 183 -3.3524 1.00000 184 -3.3511 1.00000 185 -3.3506 1.00000 186 -3.3479 1.00000 187 -3.3431 1.00000 188 -3.3415 1.00000 189 -3.3365 1.00000 190 -3.3361 1.00000 191 -3.3329 1.00000 192 -3.3307 1.00000 193 -3.3154 1.00000 194 -3.2209 1.00000 195 -3.2178 1.00000 196 -3.2100 1.00000 197 -3.2081 1.00000 198 -3.2038 1.00000 199 -3.2019 1.00000 200 -3.1604 1.00000 201 -3.1570 1.00000 202 -3.1535 1.00000 203 -3.1419 1.00000 204 -3.1353 1.00000 205 -3.1274 1.00000 206 -3.1012 1.00000 207 -3.0888 1.00000 208 -3.0599 1.00000 209 -3.0578 1.00000 210 -3.0507 1.00000 211 -3.0335 1.00000 212 -3.0316 1.00000 213 -3.0278 1.00000 214 -3.0115 1.00000 215 -2.9864 1.00000 216 -2.9386 1.00000 217 -2.6564 1.00000 218 -2.6518 1.00000 219 -2.6503 1.00000 220 -2.6491 1.00000 221 -2.6464 1.00000 222 -2.6406 1.00000 223 -2.6071 1.00000 224 -2.5748 1.00000 225 -2.5727 1.00000 226 -2.5703 1.00000 227 -2.5672 1.00000 228 -2.5667 1.00000 229 -2.5631 1.00000 230 -2.5437 1.00000 231 -2.5399 1.00000 232 -2.5351 1.00000 233 -2.4663 1.00000 234 -2.4569 1.00000 235 -2.4317 1.00000 236 -2.3883 1.00000 237 -2.3840 1.00000 238 -2.3777 1.00000 239 -2.3764 1.00000 240 -2.3737 1.00000 241 -2.3642 1.00000 242 -2.2949 1.00000 243 -2.2786 1.00000 244 -2.2742 1.00000 245 -2.2698 1.00000 246 -2.2673 1.00000 247 -2.1741 1.00000 248 -2.0115 1.00000 249 -2.0038 1.00000 250 -2.0008 1.00000 251 -1.9822 1.00000 252 -1.9814 1.00000 253 -1.9798 1.00000 254 -1.9348 1.00000 255 -1.9199 1.00000 256 -1.9145 1.00000 257 -1.9033 1.00000 258 -1.8910 1.00000 259 -1.8870 1.00000 260 -1.8853 1.00000 261 -1.8841 1.00000 262 -1.8560 1.00000 263 -1.8543 1.00000 264 -1.8523 1.00000 265 -1.8501 1.00000 266 -1.8486 1.00000 267 -1.8436 1.00000 268 -1.7343 1.00000 269 -1.7066 1.00000 270 -1.6980 1.00000 271 -1.6968 1.00000 272 -1.6828 1.00000 273 -1.6662 1.00000 274 -1.6643 1.00000 275 -1.6233 1.00000 276 -1.6123 1.00000 277 -1.6073 1.00000 278 -1.6037 1.00000 279 -1.5851 1.00000 280 -1.5659 1.00000 281 -1.5610 1.00000 282 -1.5534 1.00000 283 -1.5498 1.00000 284 -1.5474 1.00000 285 -1.5453 1.00000 286 -1.5396 1.00000 287 -1.4880 1.00000 288 -1.4153 1.00000 289 -1.4149 1.00000 290 -1.4016 1.00000 291 -1.3992 1.00000 292 -1.3954 1.00000 293 -1.3935 1.00000 294 -1.3680 1.00000 295 -1.2995 1.00000 296 -1.2953 1.00000 297 -1.2831 1.00000 298 -1.1066 1.00000 299 -1.1013 1.00000 300 -1.0761 1.00000 301 -0.9062 1.00000 302 -0.8973 1.00000 303 -0.8763 1.00000 304 -0.8703 1.00000 305 -0.8677 1.00000 306 -0.8642 1.00000 307 -0.8213 1.00000 308 -0.8190 1.00000 309 -0.7880 1.00000 310 -0.6812 1.00000 311 -0.6747 1.00000 312 -0.6709 1.00000 313 -0.6655 1.00000 314 -0.6627 1.00000 315 -0.5979 1.00000 316 -0.5692 1.00000 317 -0.5598 1.00000 318 -0.4973 1.00002 319 -0.4730 1.00031 320 -0.4709 1.00038 321 -0.4635 1.00078 322 -0.3663 0.93862 323 -0.3561 0.83523 324 -0.3117 0.15895 325 -0.3087 0.12520 326 -0.2948 0.01325 327 -0.2934 0.00621 328 -0.2920 -0.00028 329 -0.2895 -0.01006 330 -0.2893 -0.01075 331 -0.2859 -0.02106 332 -0.2833 -0.02670 333 -0.2827 -0.02784 334 -0.2814 -0.02994 335 -0.2630 -0.03090 336 -0.2467 -0.01651 337 -0.2439 -0.01423 338 -0.2412 -0.01230 339 -0.0928 -0.00000 340 -0.0890 -0.00000 341 -0.0762 -0.00000 342 -0.0682 -0.00000 343 -0.0663 -0.00000 344 -0.0634 -0.00000 345 -0.0597 -0.00000 346 -0.0595 -0.00000 347 -0.0416 -0.00000 348 -0.0402 -0.00000 349 -0.0359 -0.00000 350 -0.0322 -0.00000 351 -0.0297 -0.00000 352 -0.0271 -0.00000 353 0.1061 -0.00000 354 0.2288 -0.00000 355 0.2312 -0.00000 356 0.2358 -0.00000 357 0.2565 -0.00000 358 0.2581 -0.00000 359 0.2683 -0.00000 360 0.3689 -0.00000 361 0.6029 -0.00000 362 0.6072 -0.00000 363 0.6599 -0.00000 364 1.7174 0.00000 365 1.7187 0.00000 366 1.7204 0.00000 367 1.7228 0.00000 368 1.7240 0.00000 369 1.7246 0.00000 370 1.9193 0.00000 371 2.0048 0.00000 372 2.0325 0.00000 373 2.0420 0.00000 374 2.0554 0.00000 375 2.0588 0.00000 376 2.0676 0.00000 377 2.0726 0.00000 378 2.1766 0.00000 379 2.2383 0.00000 380 2.2397 0.00000 381 2.2480 0.00000 382 2.2562 0.00000 383 2.2626 0.00000 384 2.2830 0.00000 385 2.3416 0.00000 386 2.3906 0.00000 387 2.4026 0.00000 388 2.4358 0.00000 389 2.7357 0.00000 390 2.7422 0.00000 391 2.7479 0.00000 392 3.3436 0.00000 393 3.3676 0.00000 394 3.3721 0.00000 395 3.3797 0.00000 396 3.3946 0.00000 397 3.4804 0.00000 398 4.0731 0.00000 399 4.1752 0.00000 400 4.2515 0.00000 401 4.3514 0.00000 402 4.3765 0.00000 403 4.4440 0.00000 404 4.6509 0.00000 405 5.1177 0.00000 406 5.1658 0.00000 407 5.1950 0.00000 408 5.2102 0.00000 409 5.2376 0.00000 410 5.2515 0.00000 411 5.2595 0.00000 412 5.3340 0.00000 413 5.4452 0.00000 414 5.6039 0.00000 415 5.6324 0.00000 416 5.7075 0.00000 417 5.7288 0.00000 418 5.7603 0.00000 419 5.7874 0.00000 420 5.9111 0.00000 421 5.9705 0.00000 422 6.0460 0.00000 423 6.0771 0.00000 424 6.1976 0.00000 425 6.2394 0.00000 426 6.2857 0.00000 427 6.3071 0.00000 428 6.3540 0.00000 429 6.3769 0.00000 430 6.5213 0.00000 431 6.6946 0.00000 432 6.7814 0.00000 433 6.8043 0.00000 434 6.8469 0.00000 435 6.8784 0.00000 436 6.9286 0.00000 437 7.0143 0.00000 438 7.0382 0.00000 439 7.0494 0.00000 440 7.0600 0.00000 441 7.1670 0.00000 442 7.2605 0.00000 443 7.2772 0.00000 444 7.3700 0.00000 445 7.4098 0.00000 446 7.4497 0.00000 447 7.4853 0.00000 448 7.5171 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1007 1.00000 2 -22.4099 1.00000 3 -21.6940 1.00000 4 -20.2449 1.00000 5 -10.4981 1.00000 6 -10.2175 1.00000 7 -9.7301 1.00000 8 -9.7130 1.00000 9 -9.0379 1.00000 10 -8.4302 1.00000 11 -8.4270 1.00000 12 -8.3666 1.00000 13 -7.7927 1.00000 14 -7.6980 1.00000 15 -7.5388 1.00000 16 -7.5362 1.00000 17 -7.4077 1.00000 18 -7.2399 1.00000 19 -7.2275 1.00000 20 -7.2014 1.00000 21 -7.1963 1.00000 22 -7.1952 1.00000 23 -7.0406 1.00000 24 -7.0200 1.00000 25 -6.9680 1.00000 26 -6.9380 1.00000 27 -6.8611 1.00000 28 -6.8573 1.00000 29 -6.8179 1.00000 30 -6.7967 1.00000 31 -6.7889 1.00000 32 -6.6954 1.00000 33 -6.6837 1.00000 34 -6.6515 1.00000 35 -6.5799 1.00000 36 -6.5748 1.00000 37 -6.5600 1.00000 38 -6.4712 1.00000 39 -6.4593 1.00000 40 -6.4554 1.00000 41 -6.4365 1.00000 42 -6.4315 1.00000 43 -6.3319 1.00000 44 -6.3264 1.00000 45 -6.3095 1.00000 46 -6.2743 1.00000 47 -6.2169 1.00000 48 -6.2147 1.00000 49 -6.1591 1.00000 50 -6.1520 1.00000 51 -6.1352 1.00000 52 -6.1219 1.00000 53 -6.1076 1.00000 54 -6.1036 1.00000 55 -6.0965 1.00000 56 -6.0716 1.00000 57 -6.0628 1.00000 58 -6.0583 1.00000 59 -6.0500 1.00000 60 -6.0461 1.00000 61 -6.0430 1.00000 62 -6.0411 1.00000 63 -6.0222 1.00000 64 -5.9986 1.00000 65 -5.9646 1.00000 66 -5.9576 1.00000 67 -5.8911 1.00000 68 -5.8859 1.00000 69 -5.8347 1.00000 70 -5.8226 1.00000 71 -5.7901 1.00000 72 -5.7573 1.00000 73 -5.7156 1.00000 74 -5.7080 1.00000 75 -5.7069 1.00000 76 -5.6571 1.00000 77 -5.6298 1.00000 78 -5.6226 1.00000 79 -5.5104 1.00000 80 -5.5072 1.00000 81 -5.4012 1.00000 82 -5.3946 1.00000 83 -5.3446 1.00000 84 -5.3378 1.00000 85 -5.3097 1.00000 86 -5.2879 1.00000 87 -5.2748 1.00000 88 -5.1853 1.00000 89 -5.1805 1.00000 90 -5.1675 1.00000 91 -5.1626 1.00000 92 -5.1272 1.00000 93 -5.1076 1.00000 94 -5.1025 1.00000 95 -5.0922 1.00000 96 -5.0551 1.00000 97 -5.0035 1.00000 98 -4.9919 1.00000 99 -4.9587 1.00000 100 -4.9311 1.00000 101 -4.9016 1.00000 102 -4.8883 1.00000 103 -4.8749 1.00000 104 -4.8520 1.00000 105 -4.8439 1.00000 106 -4.8272 1.00000 107 -4.8161 1.00000 108 -4.7807 1.00000 109 -4.7264 1.00000 110 -4.7168 1.00000 111 -4.6958 1.00000 112 -4.6740 1.00000 113 -4.6601 1.00000 114 -4.6450 1.00000 115 -4.6063 1.00000 116 -4.5933 1.00000 117 -4.5616 1.00000 118 -4.4691 1.00000 119 -4.4657 1.00000 120 -4.4400 1.00000 121 -4.4271 1.00000 122 -4.4164 1.00000 123 -4.3507 1.00000 124 -4.3448 1.00000 125 -4.2767 1.00000 126 -4.2613 1.00000 127 -4.2555 1.00000 128 -4.2548 1.00000 129 -4.2432 1.00000 130 -4.2304 1.00000 131 -4.1916 1.00000 132 -4.1583 1.00000 133 -4.1535 1.00000 134 -4.1510 1.00000 135 -4.1407 1.00000 136 -4.1289 1.00000 137 -4.0983 1.00000 138 -4.0946 1.00000 139 -4.0817 1.00000 140 -4.0605 1.00000 141 -4.0553 1.00000 142 -4.0267 1.00000 143 -4.0240 1.00000 144 -3.9936 1.00000 145 -3.9686 1.00000 146 -3.9470 1.00000 147 -3.8721 1.00000 148 -3.8597 1.00000 149 -3.8512 1.00000 150 -3.8463 1.00000 151 -3.8369 1.00000 152 -3.8343 1.00000 153 -3.8120 1.00000 154 -3.7724 1.00000 155 -3.7657 1.00000 156 -3.7404 1.00000 157 -3.7212 1.00000 158 -3.7157 1.00000 159 -3.7014 1.00000 160 -3.6939 1.00000 161 -3.6577 1.00000 162 -3.6522 1.00000 163 -3.6482 1.00000 164 -3.6360 1.00000 165 -3.6325 1.00000 166 -3.6205 1.00000 167 -3.5959 1.00000 168 -3.5885 1.00000 169 -3.5852 1.00000 170 -3.5378 1.00000 171 -3.5311 1.00000 172 -3.5140 1.00000 173 -3.5016 1.00000 174 -3.4959 1.00000 175 -3.4872 1.00000 176 -3.4661 1.00000 177 -3.4606 1.00000 178 -3.4511 1.00000 179 -3.4448 1.00000 180 -3.4396 1.00000 181 -3.3865 1.00000 182 -3.3745 1.00000 183 -3.3519 1.00000 184 -3.3412 1.00000 185 -3.3304 1.00000 186 -3.3223 1.00000 187 -3.3133 1.00000 188 -3.3075 1.00000 189 -3.2960 1.00000 190 -3.2936 1.00000 191 -3.2853 1.00000 192 -3.2763 1.00000 193 -3.2595 1.00000 194 -3.2578 1.00000 195 -3.2430 1.00000 196 -3.2295 1.00000 197 -3.2009 1.00000 198 -3.1829 1.00000 199 -3.1086 1.00000 200 -3.0991 1.00000 201 -3.0803 1.00000 202 -3.0616 1.00000 203 -3.0037 1.00000 204 -2.9958 1.00000 205 -2.9852 1.00000 206 -2.9796 1.00000 207 -2.9700 1.00000 208 -2.9554 1.00000 209 -2.8838 1.00000 210 -2.8654 1.00000 211 -2.8629 1.00000 212 -2.8564 1.00000 213 -2.8493 1.00000 214 -2.7122 1.00000 215 -2.7034 1.00000 216 -2.6979 1.00000 217 -2.6901 1.00000 218 -2.6724 1.00000 219 -2.6534 1.00000 220 -2.6074 1.00000 221 -2.5401 1.00000 222 -2.5313 1.00000 223 -2.5266 1.00000 224 -2.5222 1.00000 225 -2.5157 1.00000 226 -2.5116 1.00000 227 -2.5077 1.00000 228 -2.5022 1.00000 229 -2.5013 1.00000 230 -2.4947 1.00000 231 -2.4866 1.00000 232 -2.4630 1.00000 233 -2.4337 1.00000 234 -2.4267 1.00000 235 -2.4147 1.00000 236 -2.4078 1.00000 237 -2.3279 1.00000 238 -2.3211 1.00000 239 -2.3119 1.00000 240 -2.3031 1.00000 241 -2.2688 1.00000 242 -2.2453 1.00000 243 -2.2406 1.00000 244 -2.1830 1.00000 245 -2.1354 1.00000 246 -2.1138 1.00000 247 -2.1106 1.00000 248 -2.0740 1.00000 249 -2.0593 1.00000 250 -2.0406 1.00000 251 -2.0355 1.00000 252 -1.9462 1.00000 253 -1.9381 1.00000 254 -1.9294 1.00000 255 -1.9169 1.00000 256 -1.8606 1.00000 257 -1.8533 1.00000 258 -1.7945 1.00000 259 -1.7391 1.00000 260 -1.7349 1.00000 261 -1.7276 1.00000 262 -1.7185 1.00000 263 -1.7080 1.00000 264 -1.6986 1.00000 265 -1.6862 1.00000 266 -1.6603 1.00000 267 -1.6153 1.00000 268 -1.5632 1.00000 269 -1.5500 1.00000 270 -1.5415 1.00000 271 -1.5390 1.00000 272 -1.5253 1.00000 273 -1.5220 1.00000 274 -1.4785 1.00000 275 -1.4707 1.00000 276 -1.4526 1.00000 277 -1.4450 1.00000 278 -1.4409 1.00000 279 -1.4361 1.00000 280 -1.4324 1.00000 281 -1.4118 1.00000 282 -1.4014 1.00000 283 -1.3919 1.00000 284 -1.3724 1.00000 285 -1.3480 1.00000 286 -1.3350 1.00000 287 -1.3215 1.00000 288 -1.2833 1.00000 289 -1.2676 1.00000 290 -1.2504 1.00000 291 -1.2461 1.00000 292 -1.1937 1.00000 293 -1.1863 1.00000 294 -1.1812 1.00000 295 -1.1801 1.00000 296 -1.1553 1.00000 297 -1.1230 1.00000 298 -1.0235 1.00000 299 -1.0095 1.00000 300 -0.9875 1.00000 301 -0.9731 1.00000 302 -0.9609 1.00000 303 -0.9549 1.00000 304 -0.9357 1.00000 305 -0.9103 1.00000 306 -0.8898 1.00000 307 -0.8508 1.00000 308 -0.8457 1.00000 309 -0.8249 1.00000 310 -0.7826 1.00000 311 -0.7726 1.00000 312 -0.7706 1.00000 313 -0.7480 1.00000 314 -0.7208 1.00000 315 -0.7026 1.00000 316 -0.6999 1.00000 317 -0.6558 1.00000 318 -0.6502 1.00000 319 -0.6421 1.00000 320 -0.6365 1.00000 321 -0.5912 1.00000 322 -0.5859 1.00000 323 -0.5535 1.00000 324 -0.5424 1.00000 325 -0.5242 1.00000 326 -0.5193 1.00000 327 -0.5157 1.00000 328 -0.5109 1.00000 329 -0.5023 1.00001 330 -0.4745 1.00026 331 -0.4704 1.00040 332 -0.4631 1.00081 333 -0.4609 1.00099 334 -0.4427 1.00443 335 -0.4394 1.00561 336 -0.3911 1.03419 337 -0.3545 0.81434 338 -0.3312 0.45034 339 -0.3222 0.30406 340 -0.3098 0.13712 341 -0.2701 -0.03502 342 -0.2656 -0.03277 343 -0.2594 -0.02786 344 -0.2583 -0.02694 345 -0.2486 -0.01808 346 -0.2452 -0.01524 347 -0.2277 -0.00515 348 -0.2267 -0.00480 349 -0.1018 -0.00000 350 -0.0759 -0.00000 351 -0.0677 -0.00000 352 -0.0291 -0.00000 353 -0.0199 -0.00000 354 -0.0044 -0.00000 355 0.0023 -0.00000 356 0.0096 -0.00000 357 0.2060 -0.00000 358 0.3149 -0.00000 359 0.3318 -0.00000 360 0.3346 -0.00000 361 0.4440 -0.00000 362 0.4915 -0.00000 363 0.5046 -0.00000 364 0.5134 -0.00000 365 0.6145 -0.00000 366 1.1531 0.00000 367 1.2618 0.00000 368 1.2697 0.00000 369 1.3426 0.00000 370 1.4551 0.00000 371 1.5488 0.00000 372 1.5980 0.00000 373 1.6371 0.00000 374 1.6393 0.00000 375 1.7350 0.00000 376 1.8415 0.00000 377 1.9583 0.00000 378 1.9710 0.00000 379 2.1372 0.00000 380 2.1470 0.00000 381 2.2346 0.00000 382 2.6263 0.00000 383 2.6462 0.00000 384 2.6636 0.00000 385 2.6974 0.00000 386 2.8479 0.00000 387 2.9738 0.00000 388 3.1816 0.00000 389 3.1833 0.00000 390 3.2224 0.00000 391 3.2461 0.00000 392 3.6534 0.00000 393 3.6926 0.00000 394 3.7783 0.00000 395 3.8449 0.00000 396 3.9177 0.00000 397 3.9619 0.00000 398 3.9896 0.00000 399 4.1058 0.00000 400 4.1264 0.00000 401 4.5727 0.00000 402 4.8934 0.00000 403 4.9160 0.00000 404 4.9379 0.00000 405 5.0824 0.00000 406 5.1243 0.00000 407 5.1582 0.00000 408 5.2412 0.00000 409 5.3005 0.00000 410 5.3287 0.00000 411 5.3467 0.00000 412 5.4183 0.00000 413 5.5884 0.00000 414 5.6250 0.00000 415 5.6630 0.00000 416 5.7384 0.00000 417 5.8017 0.00000 418 5.8132 0.00000 419 5.8374 0.00000 420 5.8514 0.00000 421 5.8558 0.00000 422 5.8670 0.00000 423 5.9132 0.00000 424 5.9525 0.00000 425 5.9898 0.00000 426 6.0948 0.00000 427 6.2101 0.00000 428 6.2432 0.00000 429 6.3852 0.00000 430 6.4236 0.00000 431 6.4580 0.00000 432 6.5543 0.00000 433 6.5930 0.00000 434 6.6181 0.00000 435 6.6328 0.00000 436 6.6596 0.00000 437 6.6675 0.00000 438 6.6998 0.00000 439 6.7595 0.00000 440 6.7858 0.00000 441 6.8127 0.00000 442 6.8531 0.00000 443 6.8956 0.00000 444 6.9651 0.00000 445 7.1079 0.00000 446 7.2030 0.00000 447 7.2408 0.00000 448 7.3597 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1008 1.00000 2 -22.4099 1.00000 3 -21.6940 1.00000 4 -20.2449 1.00000 5 -10.4982 1.00000 6 -10.2174 1.00000 7 -9.7283 1.00000 8 -9.7148 1.00000 9 -9.0382 1.00000 10 -8.4305 1.00000 11 -8.4263 1.00000 12 -8.3666 1.00000 13 -7.7895 1.00000 14 -7.7031 1.00000 15 -7.5382 1.00000 16 -7.5357 1.00000 17 -7.4099 1.00000 18 -7.2394 1.00000 19 -7.2267 1.00000 20 -7.2025 1.00000 21 -7.1970 1.00000 22 -7.1944 1.00000 23 -7.0374 1.00000 24 -7.0194 1.00000 25 -6.9684 1.00000 26 -6.9387 1.00000 27 -6.8615 1.00000 28 -6.8569 1.00000 29 -6.8176 1.00000 30 -6.7963 1.00000 31 -6.7885 1.00000 32 -6.6959 1.00000 33 -6.6847 1.00000 34 -6.6523 1.00000 35 -6.5803 1.00000 36 -6.5747 1.00000 37 -6.5627 1.00000 38 -6.4719 1.00000 39 -6.4594 1.00000 40 -6.4551 1.00000 41 -6.4372 1.00000 42 -6.4305 1.00000 43 -6.3339 1.00000 44 -6.3259 1.00000 45 -6.3096 1.00000 46 -6.2739 1.00000 47 -6.2157 1.00000 48 -6.2120 1.00000 49 -6.1576 1.00000 50 -6.1501 1.00000 51 -6.1354 1.00000 52 -6.1217 1.00000 53 -6.1075 1.00000 54 -6.1037 1.00000 55 -6.0968 1.00000 56 -6.0735 1.00000 57 -6.0625 1.00000 58 -6.0565 1.00000 59 -6.0503 1.00000 60 -6.0448 1.00000 61 -6.0424 1.00000 62 -6.0391 1.00000 63 -6.0207 1.00000 64 -5.9994 1.00000 65 -5.9634 1.00000 66 -5.9607 1.00000 67 -5.8915 1.00000 68 -5.8863 1.00000 69 -5.8372 1.00000 70 -5.8224 1.00000 71 -5.7896 1.00000 72 -5.7571 1.00000 73 -5.7153 1.00000 74 -5.7077 1.00000 75 -5.7047 1.00000 76 -5.6556 1.00000 77 -5.6315 1.00000 78 -5.6236 1.00000 79 -5.5115 1.00000 80 -5.5076 1.00000 81 -5.3995 1.00000 82 -5.3964 1.00000 83 -5.3419 1.00000 84 -5.3377 1.00000 85 -5.3038 1.00000 86 -5.2882 1.00000 87 -5.2825 1.00000 88 -5.1858 1.00000 89 -5.1808 1.00000 90 -5.1684 1.00000 91 -5.1620 1.00000 92 -5.1176 1.00000 93 -5.1086 1.00000 94 -5.0936 1.00000 95 -5.0916 1.00000 96 -5.0764 1.00000 97 -4.9978 1.00000 98 -4.9907 1.00000 99 -4.9506 1.00000 100 -4.9316 1.00000 101 -4.9208 1.00000 102 -4.8910 1.00000 103 -4.8699 1.00000 104 -4.8497 1.00000 105 -4.8466 1.00000 106 -4.8321 1.00000 107 -4.8172 1.00000 108 -4.7583 1.00000 109 -4.7224 1.00000 110 -4.7186 1.00000 111 -4.6959 1.00000 112 -4.6832 1.00000 113 -4.6646 1.00000 114 -4.6423 1.00000 115 -4.6083 1.00000 116 -4.5973 1.00000 117 -4.5642 1.00000 118 -4.4696 1.00000 119 -4.4654 1.00000 120 -4.4525 1.00000 121 -4.4273 1.00000 122 -4.4118 1.00000 123 -4.3500 1.00000 124 -4.3362 1.00000 125 -4.2746 1.00000 126 -4.2637 1.00000 127 -4.2544 1.00000 128 -4.2466 1.00000 129 -4.2327 1.00000 130 -4.2249 1.00000 131 -4.2053 1.00000 132 -4.1570 1.00000 133 -4.1537 1.00000 134 -4.1486 1.00000 135 -4.1476 1.00000 136 -4.1279 1.00000 137 -4.0970 1.00000 138 -4.0922 1.00000 139 -4.0808 1.00000 140 -4.0666 1.00000 141 -4.0500 1.00000 142 -4.0293 1.00000 143 -4.0197 1.00000 144 -3.9831 1.00000 145 -3.9661 1.00000 146 -3.9569 1.00000 147 -3.8701 1.00000 148 -3.8604 1.00000 149 -3.8491 1.00000 150 -3.8459 1.00000 151 -3.8373 1.00000 152 -3.8353 1.00000 153 -3.8099 1.00000 154 -3.7705 1.00000 155 -3.7659 1.00000 156 -3.7414 1.00000 157 -3.7221 1.00000 158 -3.7172 1.00000 159 -3.7018 1.00000 160 -3.6941 1.00000 161 -3.6616 1.00000 162 -3.6539 1.00000 163 -3.6491 1.00000 164 -3.6389 1.00000 165 -3.6317 1.00000 166 -3.6221 1.00000 167 -3.6009 1.00000 168 -3.5934 1.00000 169 -3.5881 1.00000 170 -3.5381 1.00000 171 -3.5322 1.00000 172 -3.5104 1.00000 173 -3.5049 1.00000 174 -3.4964 1.00000 175 -3.4912 1.00000 176 -3.4687 1.00000 177 -3.4670 1.00000 178 -3.4525 1.00000 179 -3.4478 1.00000 180 -3.4405 1.00000 181 -3.3849 1.00000 182 -3.3733 1.00000 183 -3.3525 1.00000 184 -3.3382 1.00000 185 -3.3344 1.00000 186 -3.3222 1.00000 187 -3.3117 1.00000 188 -3.3074 1.00000 189 -3.2950 1.00000 190 -3.2878 1.00000 191 -3.2820 1.00000 192 -3.2703 1.00000 193 -3.2608 1.00000 194 -3.2545 1.00000 195 -3.2444 1.00000 196 -3.2331 1.00000 197 -3.1981 1.00000 198 -3.1825 1.00000 199 -3.1074 1.00000 200 -3.0939 1.00000 201 -3.0787 1.00000 202 -3.0732 1.00000 203 -3.0059 1.00000 204 -2.9939 1.00000 205 -2.9894 1.00000 206 -2.9783 1.00000 207 -2.9725 1.00000 208 -2.9459 1.00000 209 -2.8836 1.00000 210 -2.8656 1.00000 211 -2.8602 1.00000 212 -2.8538 1.00000 213 -2.8452 1.00000 214 -2.7127 1.00000 215 -2.7053 1.00000 216 -2.6978 1.00000 217 -2.6919 1.00000 218 -2.6804 1.00000 219 -2.6516 1.00000 220 -2.6075 1.00000 221 -2.5408 1.00000 222 -2.5321 1.00000 223 -2.5286 1.00000 224 -2.5226 1.00000 225 -2.5147 1.00000 226 -2.5107 1.00000 227 -2.5075 1.00000 228 -2.5058 1.00000 229 -2.5032 1.00000 230 -2.5004 1.00000 231 -2.4790 1.00000 232 -2.4644 1.00000 233 -2.4362 1.00000 234 -2.4242 1.00000 235 -2.4151 1.00000 236 -2.4058 1.00000 237 -2.3229 1.00000 238 -2.3182 1.00000 239 -2.3143 1.00000 240 -2.3124 1.00000 241 -2.2638 1.00000 242 -2.2447 1.00000 243 -2.2310 1.00000 244 -2.1782 1.00000 245 -2.1365 1.00000 246 -2.1174 1.00000 247 -2.1128 1.00000 248 -2.0700 1.00000 249 -2.0598 1.00000 250 -2.0393 1.00000 251 -2.0350 1.00000 252 -1.9434 1.00000 253 -1.9373 1.00000 254 -1.9365 1.00000 255 -1.9170 1.00000 256 -1.8579 1.00000 257 -1.8536 1.00000 258 -1.7932 1.00000 259 -1.7454 1.00000 260 -1.7339 1.00000 261 -1.7253 1.00000 262 -1.7206 1.00000 263 -1.7063 1.00000 264 -1.6982 1.00000 265 -1.6820 1.00000 266 -1.6610 1.00000 267 -1.6180 1.00000 268 -1.5655 1.00000 269 -1.5477 1.00000 270 -1.5419 1.00000 271 -1.5368 1.00000 272 -1.5257 1.00000 273 -1.5224 1.00000 274 -1.4777 1.00000 275 -1.4697 1.00000 276 -1.4560 1.00000 277 -1.4479 1.00000 278 -1.4422 1.00000 279 -1.4350 1.00000 280 -1.4300 1.00000 281 -1.4121 1.00000 282 -1.4021 1.00000 283 -1.3949 1.00000 284 -1.3709 1.00000 285 -1.3488 1.00000 286 -1.3334 1.00000 287 -1.3240 1.00000 288 -1.2850 1.00000 289 -1.2629 1.00000 290 -1.2506 1.00000 291 -1.2456 1.00000 292 -1.1913 1.00000 293 -1.1871 1.00000 294 -1.1809 1.00000 295 -1.1798 1.00000 296 -1.1554 1.00000 297 -1.1247 1.00000 298 -1.0229 1.00000 299 -1.0099 1.00000 300 -0.9838 1.00000 301 -0.9740 1.00000 302 -0.9592 1.00000 303 -0.9562 1.00000 304 -0.9373 1.00000 305 -0.9119 1.00000 306 -0.8879 1.00000 307 -0.8553 1.00000 308 -0.8469 1.00000 309 -0.8242 1.00000 310 -0.7836 1.00000 311 -0.7717 1.00000 312 -0.7705 1.00000 313 -0.7471 1.00000 314 -0.7213 1.00000 315 -0.7035 1.00000 316 -0.6978 1.00000 317 -0.6545 1.00000 318 -0.6507 1.00000 319 -0.6420 1.00000 320 -0.6387 1.00000 321 -0.5919 1.00000 322 -0.5850 1.00000 323 -0.5529 1.00000 324 -0.5459 1.00000 325 -0.5241 1.00000 326 -0.5198 1.00000 327 -0.5144 1.00000 328 -0.5121 1.00000 329 -0.5026 1.00001 330 -0.4725 1.00032 331 -0.4694 1.00044 332 -0.4643 1.00072 333 -0.4609 1.00099 334 -0.4414 1.00485 335 -0.4362 1.00696 336 -0.3899 1.03335 337 -0.3519 0.78038 338 -0.3290 0.41284 339 -0.3204 0.27731 340 -0.3078 0.11509 341 -0.2693 -0.03472 342 -0.2648 -0.03222 343 -0.2587 -0.02722 344 -0.2562 -0.02494 345 -0.2494 -0.01878 346 -0.2441 -0.01440 347 -0.2285 -0.00547 348 -0.2257 -0.00448 349 -0.1012 -0.00000 350 -0.0759 -0.00000 351 -0.0683 -0.00000 352 -0.0317 -0.00000 353 -0.0222 -0.00000 354 -0.0062 -0.00000 355 0.0020 -0.00000 356 0.0089 -0.00000 357 0.2093 -0.00000 358 0.3157 -0.00000 359 0.3312 -0.00000 360 0.3349 -0.00000 361 0.4421 -0.00000 362 0.4923 -0.00000 363 0.5036 -0.00000 364 0.5161 -0.00000 365 0.6156 -0.00000 366 1.1502 0.00000 367 1.2620 0.00000 368 1.2700 0.00000 369 1.3479 0.00000 370 1.4503 0.00000 371 1.5467 0.00000 372 1.5940 0.00000 373 1.6371 0.00000 374 1.6390 0.00000 375 1.7325 0.00000 376 1.8490 0.00000 377 1.9588 0.00000 378 1.9673 0.00000 379 2.1386 0.00000 380 2.1437 0.00000 381 2.2325 0.00000 382 2.6277 0.00000 383 2.6489 0.00000 384 2.6543 0.00000 385 2.7042 0.00000 386 2.8543 0.00000 387 2.9529 0.00000 388 3.1822 0.00000 389 3.1836 0.00000 390 3.2209 0.00000 391 3.2492 0.00000 392 3.6467 0.00000 393 3.6924 0.00000 394 3.8071 0.00000 395 3.8427 0.00000 396 3.9028 0.00000 397 3.9608 0.00000 398 4.0058 0.00000 399 4.1083 0.00000 400 4.1225 0.00000 401 4.5364 0.00000 402 4.9106 0.00000 403 4.9157 0.00000 404 4.9734 0.00000 405 5.0618 0.00000 406 5.1095 0.00000 407 5.1237 0.00000 408 5.2694 0.00000 409 5.3136 0.00000 410 5.3259 0.00000 411 5.3866 0.00000 412 5.4228 0.00000 413 5.5895 0.00000 414 5.6137 0.00000 415 5.6723 0.00000 416 5.7266 0.00000 417 5.7966 0.00000 418 5.8306 0.00000 419 5.8464 0.00000 420 5.8501 0.00000 421 5.8594 0.00000 422 5.8755 0.00000 423 5.9158 0.00000 424 5.9664 0.00000 425 5.9939 0.00000 426 6.0630 0.00000 427 6.1960 0.00000 428 6.2603 0.00000 429 6.3427 0.00000 430 6.3958 0.00000 431 6.4642 0.00000 432 6.4879 0.00000 433 6.5923 0.00000 434 6.6246 0.00000 435 6.6433 0.00000 436 6.6546 0.00000 437 6.6848 0.00000 438 6.7100 0.00000 439 6.7519 0.00000 440 6.7793 0.00000 441 6.8131 0.00000 442 6.8394 0.00000 443 6.9610 0.00000 444 7.0274 0.00000 445 7.1224 0.00000 446 7.1572 0.00000 447 7.2298 0.00000 448 7.3038 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1008 1.00000 2 -22.4099 1.00000 3 -21.6940 1.00000 4 -20.2449 1.00000 5 -10.4983 1.00000 6 -10.2175 1.00000 7 -9.7287 1.00000 8 -9.7145 1.00000 9 -9.0387 1.00000 10 -8.4283 1.00000 11 -8.4266 1.00000 12 -8.3671 1.00000 13 -7.7954 1.00000 14 -7.6953 1.00000 15 -7.5386 1.00000 16 -7.5342 1.00000 17 -7.4110 1.00000 18 -7.2406 1.00000 19 -7.2275 1.00000 20 -7.2018 1.00000 21 -7.2004 1.00000 22 -7.1940 1.00000 23 -7.0458 1.00000 24 -7.0166 1.00000 25 -6.9673 1.00000 26 -6.9371 1.00000 27 -6.8599 1.00000 28 -6.8587 1.00000 29 -6.8183 1.00000 30 -6.7947 1.00000 31 -6.7854 1.00000 32 -6.6966 1.00000 33 -6.6864 1.00000 34 -6.6514 1.00000 35 -6.5778 1.00000 36 -6.5752 1.00000 37 -6.5616 1.00000 38 -6.4678 1.00000 39 -6.4596 1.00000 40 -6.4580 1.00000 41 -6.4380 1.00000 42 -6.4351 1.00000 43 -6.3310 1.00000 44 -6.3290 1.00000 45 -6.3092 1.00000 46 -6.2733 1.00000 47 -6.2168 1.00000 48 -6.2129 1.00000 49 -6.1512 1.00000 50 -6.1474 1.00000 51 -6.1359 1.00000 52 -6.1195 1.00000 53 -6.1072 1.00000 54 -6.1037 1.00000 55 -6.0939 1.00000 56 -6.0738 1.00000 57 -6.0664 1.00000 58 -6.0561 1.00000 59 -6.0505 1.00000 60 -6.0443 1.00000 61 -6.0423 1.00000 62 -6.0400 1.00000 63 -6.0212 1.00000 64 -5.9964 1.00000 65 -5.9655 1.00000 66 -5.9563 1.00000 67 -5.8920 1.00000 68 -5.8854 1.00000 69 -5.8388 1.00000 70 -5.8249 1.00000 71 -5.7901 1.00000 72 -5.7539 1.00000 73 -5.7140 1.00000 74 -5.7079 1.00000 75 -5.7047 1.00000 76 -5.6549 1.00000 77 -5.6332 1.00000 78 -5.6253 1.00000 79 -5.5079 1.00000 80 -5.5060 1.00000 81 -5.3999 1.00000 82 -5.3946 1.00000 83 -5.3538 1.00000 84 -5.3416 1.00000 85 -5.3060 1.00000 86 -5.2888 1.00000 87 -5.2746 1.00000 88 -5.1912 1.00000 89 -5.1804 1.00000 90 -5.1709 1.00000 91 -5.1664 1.00000 92 -5.1223 1.00000 93 -5.1117 1.00000 94 -5.0989 1.00000 95 -5.0901 1.00000 96 -5.0547 1.00000 97 -5.0107 1.00000 98 -4.9953 1.00000 99 -4.9565 1.00000 100 -4.9338 1.00000 101 -4.8898 1.00000 102 -4.8781 1.00000 103 -4.8709 1.00000 104 -4.8487 1.00000 105 -4.8438 1.00000 106 -4.8258 1.00000 107 -4.8179 1.00000 108 -4.7825 1.00000 109 -4.7253 1.00000 110 -4.7167 1.00000 111 -4.6974 1.00000 112 -4.6929 1.00000 113 -4.6648 1.00000 114 -4.6420 1.00000 115 -4.6086 1.00000 116 -4.5896 1.00000 117 -4.5541 1.00000 118 -4.4730 1.00000 119 -4.4682 1.00000 120 -4.4623 1.00000 121 -4.4254 1.00000 122 -4.4136 1.00000 123 -4.3455 1.00000 124 -4.3303 1.00000 125 -4.2719 1.00000 126 -4.2605 1.00000 127 -4.2518 1.00000 128 -4.2486 1.00000 129 -4.2321 1.00000 130 -4.2218 1.00000 131 -4.2048 1.00000 132 -4.1547 1.00000 133 -4.1529 1.00000 134 -4.1427 1.00000 135 -4.1406 1.00000 136 -4.1324 1.00000 137 -4.0930 1.00000 138 -4.0881 1.00000 139 -4.0822 1.00000 140 -4.0700 1.00000 141 -4.0552 1.00000 142 -4.0333 1.00000 143 -4.0276 1.00000 144 -3.9941 1.00000 145 -3.9728 1.00000 146 -3.9546 1.00000 147 -3.8698 1.00000 148 -3.8567 1.00000 149 -3.8500 1.00000 150 -3.8447 1.00000 151 -3.8363 1.00000 152 -3.8322 1.00000 153 -3.8101 1.00000 154 -3.7650 1.00000 155 -3.7614 1.00000 156 -3.7419 1.00000 157 -3.7265 1.00000 158 -3.7225 1.00000 159 -3.7009 1.00000 160 -3.6914 1.00000 161 -3.6667 1.00000 162 -3.6563 1.00000 163 -3.6513 1.00000 164 -3.6419 1.00000 165 -3.6344 1.00000 166 -3.6253 1.00000 167 -3.6097 1.00000 168 -3.5981 1.00000 169 -3.5881 1.00000 170 -3.5420 1.00000 171 -3.5358 1.00000 172 -3.5139 1.00000 173 -3.5074 1.00000 174 -3.4955 1.00000 175 -3.4889 1.00000 176 -3.4742 1.00000 177 -3.4692 1.00000 178 -3.4556 1.00000 179 -3.4490 1.00000 180 -3.4403 1.00000 181 -3.3843 1.00000 182 -3.3759 1.00000 183 -3.3541 1.00000 184 -3.3340 1.00000 185 -3.3284 1.00000 186 -3.3216 1.00000 187 -3.3119 1.00000 188 -3.2990 1.00000 189 -3.2938 1.00000 190 -3.2905 1.00000 191 -3.2718 1.00000 192 -3.2626 1.00000 193 -3.2554 1.00000 194 -3.2538 1.00000 195 -3.2423 1.00000 196 -3.2316 1.00000 197 -3.2058 1.00000 198 -3.1820 1.00000 199 -3.1082 1.00000 200 -3.0836 1.00000 201 -3.0798 1.00000 202 -3.0686 1.00000 203 -3.0045 1.00000 204 -2.9972 1.00000 205 -2.9913 1.00000 206 -2.9759 1.00000 207 -2.9684 1.00000 208 -2.9549 1.00000 209 -2.8858 1.00000 210 -2.8672 1.00000 211 -2.8651 1.00000 212 -2.8589 1.00000 213 -2.8435 1.00000 214 -2.7111 1.00000 215 -2.7063 1.00000 216 -2.6975 1.00000 217 -2.6920 1.00000 218 -2.6863 1.00000 219 -2.6402 1.00000 220 -2.6081 1.00000 221 -2.5474 1.00000 222 -2.5336 1.00000 223 -2.5229 1.00000 224 -2.5209 1.00000 225 -2.5140 1.00000 226 -2.5103 1.00000 227 -2.5076 1.00000 228 -2.5056 1.00000 229 -2.5014 1.00000 230 -2.4993 1.00000 231 -2.4755 1.00000 232 -2.4653 1.00000 233 -2.4320 1.00000 234 -2.4227 1.00000 235 -2.4136 1.00000 236 -2.4040 1.00000 237 -2.3271 1.00000 238 -2.3206 1.00000 239 -2.3143 1.00000 240 -2.3107 1.00000 241 -2.2644 1.00000 242 -2.2401 1.00000 243 -2.2323 1.00000 244 -2.1795 1.00000 245 -2.1384 1.00000 246 -2.1177 1.00000 247 -2.1098 1.00000 248 -2.0612 1.00000 249 -2.0583 1.00000 250 -2.0467 1.00000 251 -2.0334 1.00000 252 -1.9429 1.00000 253 -1.9416 1.00000 254 -1.9320 1.00000 255 -1.9173 1.00000 256 -1.8573 1.00000 257 -1.8513 1.00000 258 -1.7878 1.00000 259 -1.7478 1.00000 260 -1.7388 1.00000 261 -1.7333 1.00000 262 -1.7164 1.00000 263 -1.7112 1.00000 264 -1.6968 1.00000 265 -1.6878 1.00000 266 -1.6611 1.00000 267 -1.6090 1.00000 268 -1.5575 1.00000 269 -1.5517 1.00000 270 -1.5415 1.00000 271 -1.5380 1.00000 272 -1.5320 1.00000 273 -1.5301 1.00000 274 -1.4746 1.00000 275 -1.4702 1.00000 276 -1.4539 1.00000 277 -1.4434 1.00000 278 -1.4391 1.00000 279 -1.4359 1.00000 280 -1.4300 1.00000 281 -1.4097 1.00000 282 -1.4031 1.00000 283 -1.3948 1.00000 284 -1.3700 1.00000 285 -1.3480 1.00000 286 -1.3338 1.00000 287 -1.3238 1.00000 288 -1.2865 1.00000 289 -1.2681 1.00000 290 -1.2495 1.00000 291 -1.2473 1.00000 292 -1.1907 1.00000 293 -1.1861 1.00000 294 -1.1808 1.00000 295 -1.1777 1.00000 296 -1.1556 1.00000 297 -1.1235 1.00000 298 -1.0223 1.00000 299 -1.0108 1.00000 300 -0.9908 1.00000 301 -0.9726 1.00000 302 -0.9592 1.00000 303 -0.9565 1.00000 304 -0.9294 1.00000 305 -0.9111 1.00000 306 -0.8904 1.00000 307 -0.8556 1.00000 308 -0.8445 1.00000 309 -0.8241 1.00000 310 -0.7835 1.00000 311 -0.7711 1.00000 312 -0.7702 1.00000 313 -0.7481 1.00000 314 -0.7221 1.00000 315 -0.7036 1.00000 316 -0.7007 1.00000 317 -0.6526 1.00000 318 -0.6491 1.00000 319 -0.6451 1.00000 320 -0.6401 1.00000 321 -0.5921 1.00000 322 -0.5857 1.00000 323 -0.5539 1.00000 324 -0.5446 1.00000 325 -0.5287 1.00000 326 -0.5209 1.00000 327 -0.5170 1.00000 328 -0.5111 1.00000 329 -0.5007 1.00001 330 -0.4724 1.00033 331 -0.4674 1.00054 332 -0.4627 1.00084 333 -0.4609 1.00099 334 -0.4405 1.00517 335 -0.4361 1.00705 336 -0.3919 1.03463 337 -0.3478 0.72236 338 -0.3266 0.37403 339 -0.3153 0.20474 340 -0.3099 0.13861 341 -0.2675 -0.03390 342 -0.2602 -0.02859 343 -0.2570 -0.02570 344 -0.2543 -0.02325 345 -0.2468 -0.01658 346 -0.2404 -0.01170 347 -0.2284 -0.00542 348 -0.2251 -0.00428 349 -0.0982 -0.00000 350 -0.0760 -0.00000 351 -0.0615 -0.00000 352 -0.0390 -0.00000 353 -0.0253 -0.00000 354 -0.0108 -0.00000 355 0.0016 -0.00000 356 0.0038 -0.00000 357 0.2078 -0.00000 358 0.3209 -0.00000 359 0.3321 -0.00000 360 0.3346 -0.00000 361 0.4375 -0.00000 362 0.4871 -0.00000 363 0.5042 -0.00000 364 0.5147 -0.00000 365 0.6147 -0.00000 366 1.1521 0.00000 367 1.2665 0.00000 368 1.2698 0.00000 369 1.3387 0.00000 370 1.4467 0.00000 371 1.5430 0.00000 372 1.6025 0.00000 373 1.6362 0.00000 374 1.6387 0.00000 375 1.7289 0.00000 376 1.8576 0.00000 377 1.9575 0.00000 378 1.9630 0.00000 379 2.1354 0.00000 380 2.1441 0.00000 381 2.2317 0.00000 382 2.6283 0.00000 383 2.6442 0.00000 384 2.6638 0.00000 385 2.6961 0.00000 386 2.8357 0.00000 387 2.9752 0.00000 388 3.1827 0.00000 389 3.1853 0.00000 390 3.2173 0.00000 391 3.2479 0.00000 392 3.6472 0.00000 393 3.7069 0.00000 394 3.7765 0.00000 395 3.8291 0.00000 396 3.9257 0.00000 397 3.9594 0.00000 398 3.9889 0.00000 399 4.1028 0.00000 400 4.1364 0.00000 401 4.5611 0.00000 402 4.8979 0.00000 403 4.9179 0.00000 404 4.9497 0.00000 405 5.0798 0.00000 406 5.1214 0.00000 407 5.1710 0.00000 408 5.2569 0.00000 409 5.3082 0.00000 410 5.3388 0.00000 411 5.3624 0.00000 412 5.4271 0.00000 413 5.5880 0.00000 414 5.6207 0.00000 415 5.6550 0.00000 416 5.7075 0.00000 417 5.7840 0.00000 418 5.8201 0.00000 419 5.8439 0.00000 420 5.8526 0.00000 421 5.8588 0.00000 422 5.8740 0.00000 423 5.8952 0.00000 424 5.9373 0.00000 425 5.9842 0.00000 426 6.0614 0.00000 427 6.1920 0.00000 428 6.2827 0.00000 429 6.3401 0.00000 430 6.3933 0.00000 431 6.4685 0.00000 432 6.5453 0.00000 433 6.5891 0.00000 434 6.6041 0.00000 435 6.6413 0.00000 436 6.6598 0.00000 437 6.6655 0.00000 438 6.7317 0.00000 439 6.7684 0.00000 440 6.7800 0.00000 441 6.7968 0.00000 442 6.8891 0.00000 443 6.9637 0.00000 444 7.0766 0.00000 445 7.1270 0.00000 446 7.1716 0.00000 447 7.2818 0.00000 448 7.3469 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1008 1.00000 2 -22.4100 1.00000 3 -21.6941 1.00000 4 -20.2449 1.00000 5 -10.4982 1.00000 6 -10.2176 1.00000 7 -9.7260 1.00000 8 -9.2577 1.00000 9 -9.2551 1.00000 10 -9.2460 1.00000 11 -7.9600 1.00000 12 -7.9178 1.00000 13 -7.9131 1.00000 14 -7.7307 1.00000 15 -7.5621 1.00000 16 -7.5532 1.00000 17 -7.5471 1.00000 18 -7.1270 1.00000 19 -7.0856 1.00000 20 -7.0819 1.00000 21 -7.0778 1.00000 22 -7.0722 1.00000 23 -7.0650 1.00000 24 -6.9643 1.00000 25 -6.7972 1.00000 26 -6.7953 1.00000 27 -6.7877 1.00000 28 -6.7795 1.00000 29 -6.7733 1.00000 30 -6.7562 1.00000 31 -6.7210 1.00000 32 -6.7156 1.00000 33 -6.7141 1.00000 34 -6.7118 1.00000 35 -6.7088 1.00000 36 -6.7029 1.00000 37 -6.5797 1.00000 38 -6.5756 1.00000 39 -6.5722 1.00000 40 -6.5681 1.00000 41 -6.5620 1.00000 42 -6.5530 1.00000 43 -6.5194 1.00000 44 -6.5163 1.00000 45 -6.5074 1.00000 46 -6.2772 1.00000 47 -6.2756 1.00000 48 -6.2702 1.00000 49 -6.2681 1.00000 50 -6.2618 1.00000 51 -6.2553 1.00000 52 -6.1617 1.00000 53 -6.1420 1.00000 54 -6.1359 1.00000 55 -6.1248 1.00000 56 -6.0792 1.00000 57 -6.0783 1.00000 58 -6.0761 1.00000 59 -6.0748 1.00000 60 -6.0734 1.00000 61 -6.0224 1.00000 62 -5.9901 1.00000 63 -5.8311 1.00000 64 -5.8009 1.00000 65 -5.7880 1.00000 66 -5.7757 1.00000 67 -5.7705 1.00000 68 -5.7680 1.00000 69 -5.7672 1.00000 70 -5.7625 1.00000 71 -5.7599 1.00000 72 -5.7422 1.00000 73 -5.7249 1.00000 74 -5.7213 1.00000 75 -5.6810 1.00000 76 -5.6434 1.00000 77 -5.6413 1.00000 78 -5.6365 1.00000 79 -5.6177 1.00000 80 -5.6149 1.00000 81 -5.6083 1.00000 82 -5.5111 1.00000 83 -5.5082 1.00000 84 -5.4882 1.00000 85 -5.2982 1.00000 86 -5.2879 1.00000 87 -5.2809 1.00000 88 -5.2064 1.00000 89 -5.1638 1.00000 90 -5.1611 1.00000 91 -5.1580 1.00000 92 -5.1559 1.00000 93 -5.1547 1.00000 94 -5.1507 1.00000 95 -5.1429 1.00000 96 -5.1344 1.00000 97 -5.1268 1.00000 98 -5.0962 1.00000 99 -5.0084 1.00000 100 -5.0019 1.00000 101 -5.0000 1.00000 102 -4.9120 1.00000 103 -4.8868 1.00000 104 -4.8166 1.00000 105 -4.8108 1.00000 106 -4.8082 1.00000 107 -4.7966 1.00000 108 -4.7868 1.00000 109 -4.7804 1.00000 110 -4.7315 1.00000 111 -4.6501 1.00000 112 -4.6479 1.00000 113 -4.6280 1.00000 114 -4.5283 1.00000 115 -4.5233 1.00000 116 -4.5050 1.00000 117 -4.4294 1.00000 118 -4.4264 1.00000 119 -4.4240 1.00000 120 -4.4206 1.00000 121 -4.4187 1.00000 122 -4.4139 1.00000 123 -4.4134 1.00000 124 -4.4104 1.00000 125 -4.4049 1.00000 126 -4.4018 1.00000 127 -4.4007 1.00000 128 -4.3717 1.00000 129 -4.2259 1.00000 130 -4.1418 1.00000 131 -4.1201 1.00000 132 -4.1147 1.00000 133 -4.0976 1.00000 134 -4.0957 1.00000 135 -4.0879 1.00000 136 -4.0829 1.00000 137 -4.0762 1.00000 138 -4.0592 1.00000 139 -4.0467 1.00000 140 -4.0234 1.00000 141 -3.9506 1.00000 142 -3.9464 1.00000 143 -3.9374 1.00000 144 -3.9343 1.00000 145 -3.9275 1.00000 146 -3.9254 1.00000 147 -3.8565 1.00000 148 -3.8515 1.00000 149 -3.8484 1.00000 150 -3.8470 1.00000 151 -3.8457 1.00000 152 -3.8440 1.00000 153 -3.8352 1.00000 154 -3.8215 1.00000 155 -3.8133 1.00000 156 -3.7820 1.00000 157 -3.7719 1.00000 158 -3.7670 1.00000 159 -3.7658 1.00000 160 -3.7510 1.00000 161 -3.7446 1.00000 162 -3.7067 1.00000 163 -3.6953 1.00000 164 -3.6819 1.00000 165 -3.6237 1.00000 166 -3.6212 1.00000 167 -3.5835 1.00000 168 -3.5642 1.00000 169 -3.5605 1.00000 170 -3.5566 1.00000 171 -3.5552 1.00000 172 -3.5493 1.00000 173 -3.5457 1.00000 174 -3.5428 1.00000 175 -3.5387 1.00000 176 -3.5316 1.00000 177 -3.5180 1.00000 178 -3.5147 1.00000 179 -3.5007 1.00000 180 -3.4627 1.00000 181 -3.4596 1.00000 182 -3.4573 1.00000 183 -3.4102 1.00000 184 -3.4045 1.00000 185 -3.3922 1.00000 186 -3.3789 1.00000 187 -3.3763 1.00000 188 -3.3619 1.00000 189 -3.3212 1.00000 190 -3.3152 1.00000 191 -3.2509 1.00000 192 -3.2433 1.00000 193 -3.2227 1.00000 194 -3.2171 1.00000 195 -3.2065 1.00000 196 -3.1299 1.00000 197 -3.1199 1.00000 198 -3.1170 1.00000 199 -3.1116 1.00000 200 -3.1041 1.00000 201 -3.0962 1.00000 202 -3.0835 1.00000 203 -3.0476 1.00000 204 -3.0359 1.00000 205 -3.0123 1.00000 206 -2.9647 1.00000 207 -2.9448 1.00000 208 -2.9409 1.00000 209 -2.8481 1.00000 210 -2.8190 1.00000 211 -2.8144 1.00000 212 -2.6096 1.00000 213 -2.5686 1.00000 214 -2.5587 1.00000 215 -2.5453 1.00000 216 -2.4991 1.00000 217 -2.4923 1.00000 218 -2.4905 1.00000 219 -2.4839 1.00000 220 -2.4797 1.00000 221 -2.4747 1.00000 222 -2.4470 1.00000 223 -2.4406 1.00000 224 -2.4308 1.00000 225 -2.3931 1.00000 226 -2.3833 1.00000 227 -2.3707 1.00000 228 -2.3551 1.00000 229 -2.3458 1.00000 230 -2.3374 1.00000 231 -2.3284 1.00000 232 -2.3244 1.00000 233 -2.3169 1.00000 234 -2.3058 1.00000 235 -2.2982 1.00000 236 -2.2860 1.00000 237 -2.2812 1.00000 238 -2.2122 1.00000 239 -2.2052 1.00000 240 -2.1974 1.00000 241 -2.1888 1.00000 242 -2.1880 1.00000 243 -2.1846 1.00000 244 -2.1741 1.00000 245 -2.1602 1.00000 246 -2.1194 1.00000 247 -2.0627 1.00000 248 -2.0597 1.00000 249 -2.0514 1.00000 250 -2.0460 1.00000 251 -2.0433 1.00000 252 -2.0326 1.00000 253 -2.0216 1.00000 254 -1.9978 1.00000 255 -1.9927 1.00000 256 -1.9797 1.00000 257 -1.9730 1.00000 258 -1.9529 1.00000 259 -1.9482 1.00000 260 -1.9429 1.00000 261 -1.7536 1.00000 262 -1.7153 1.00000 263 -1.6975 1.00000 264 -1.6095 1.00000 265 -1.6038 1.00000 266 -1.5963 1.00000 267 -1.5866 1.00000 268 -1.5525 1.00000 269 -1.5441 1.00000 270 -1.5396 1.00000 271 -1.5365 1.00000 272 -1.5268 1.00000 273 -1.5093 1.00000 274 -1.4446 1.00000 275 -1.4383 1.00000 276 -1.4225 1.00000 277 -1.3378 1.00000 278 -1.3285 1.00000 279 -1.3218 1.00000 280 -1.3174 1.00000 281 -1.3128 1.00000 282 -1.3077 1.00000 283 -1.3041 1.00000 284 -1.2992 1.00000 285 -1.2719 1.00000 286 -1.2190 1.00000 287 -1.1975 1.00000 288 -1.1866 1.00000 289 -1.1752 1.00000 290 -1.1709 1.00000 291 -1.1642 1.00000 292 -1.1571 1.00000 293 -1.1470 1.00000 294 -1.1453 1.00000 295 -1.1427 1.00000 296 -1.1385 1.00000 297 -1.1201 1.00000 298 -1.1118 1.00000 299 -1.1100 1.00000 300 -1.1038 1.00000 301 -1.0622 1.00000 302 -1.0516 1.00000 303 -1.0204 1.00000 304 -0.9455 1.00000 305 -0.8790 1.00000 306 -0.8702 1.00000 307 -0.8607 1.00000 308 -0.8497 1.00000 309 -0.8459 1.00000 310 -0.7986 1.00000 311 -0.7588 1.00000 312 -0.7514 1.00000 313 -0.7428 1.00000 314 -0.6822 1.00000 315 -0.6709 1.00000 316 -0.6686 1.00000 317 -0.6644 1.00000 318 -0.6602 1.00000 319 -0.6413 1.00000 320 -0.6389 1.00000 321 -0.6306 1.00000 322 -0.6137 1.00000 323 -0.5776 1.00000 324 -0.5699 1.00000 325 -0.5657 1.00000 326 -0.5619 1.00000 327 -0.5548 1.00000 328 -0.5469 1.00000 329 -0.5383 1.00000 330 -0.5323 1.00000 331 -0.5212 1.00000 332 -0.5171 1.00000 333 -0.5146 1.00000 334 -0.5108 1.00000 335 -0.5077 1.00001 336 -0.4993 1.00002 337 -0.4956 1.00002 338 -0.4924 1.00004 339 -0.4901 1.00005 340 -0.4674 1.00054 341 -0.4594 1.00114 342 -0.4537 1.00186 343 -0.3448 0.67587 344 -0.2305 -0.00628 345 -0.2232 -0.00369 346 -0.2211 -0.00314 347 -0.2143 -0.00182 348 -0.2110 -0.00136 349 -0.1925 -0.00023 350 -0.1681 -0.00001 351 -0.1672 -0.00001 352 -0.1310 -0.00000 353 0.0992 -0.00000 354 0.1019 -0.00000 355 0.1165 -0.00000 356 0.1203 -0.00000 357 0.1212 -0.00000 358 0.1278 -0.00000 359 0.3239 -0.00000 360 0.3336 -0.00000 361 0.3427 -0.00000 362 0.3464 -0.00000 363 0.3503 -0.00000 364 0.3514 -0.00000 365 0.4595 -0.00000 366 0.4772 -0.00000 367 0.5469 -0.00000 368 0.8659 -0.00000 369 0.8845 -0.00000 370 0.9918 -0.00000 371 1.3749 0.00000 372 1.3854 0.00000 373 1.3956 0.00000 374 1.4067 0.00000 375 1.4104 0.00000 376 1.5610 0.00000 377 2.1673 0.00000 378 2.4252 0.00000 379 2.4362 0.00000 380 2.4831 0.00000 381 2.5615 0.00000 382 2.5943 0.00000 383 2.7229 0.00000 384 2.9529 0.00000 385 2.9567 0.00000 386 2.9589 0.00000 387 3.4227 0.00000 388 3.4273 0.00000 389 3.4353 0.00000 390 3.6492 0.00000 391 3.6599 0.00000 392 3.6790 0.00000 393 3.6999 0.00000 394 3.7074 0.00000 395 3.8421 0.00000 396 3.8882 0.00000 397 3.8975 0.00000 398 3.9090 0.00000 399 4.2990 0.00000 400 4.3079 0.00000 401 4.3187 0.00000 402 4.5484 0.00000 403 4.5780 0.00000 404 4.6043 0.00000 405 4.6214 0.00000 406 4.8217 0.00000 407 5.0020 0.00000 408 5.1562 0.00000 409 5.2558 0.00000 410 5.2963 0.00000 411 5.3924 0.00000 412 5.5414 0.00000 413 5.6529 0.00000 414 5.6691 0.00000 415 5.6938 0.00000 416 5.7234 0.00000 417 5.7722 0.00000 418 5.7988 0.00000 419 5.8670 0.00000 420 5.8949 0.00000 421 5.9423 0.00000 422 6.0535 0.00000 423 6.1074 0.00000 424 6.1718 0.00000 425 6.2734 0.00000 426 6.3046 0.00000 427 6.3318 0.00000 428 6.3740 0.00000 429 6.3821 0.00000 430 6.4255 0.00000 431 6.4508 0.00000 432 6.4876 0.00000 433 6.5018 0.00000 434 6.5179 0.00000 435 6.5475 0.00000 436 6.5951 0.00000 437 6.6686 0.00000 438 6.7062 0.00000 439 6.8235 0.00000 440 6.8634 0.00000 441 6.8867 0.00000 442 6.9642 0.00000 443 7.2046 0.00000 444 7.2974 0.00000 445 7.3507 0.00000 446 7.4687 0.00000 447 7.5599 0.00000 448 7.6904 0.00000 Fermi energy: -0.3341401602 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1009 1.00000 2 -22.4100 1.00000 3 -21.6942 1.00000 4 -20.2450 1.00000 5 -10.4984 1.00000 6 -10.2176 1.00000 7 -9.9610 1.00000 8 -9.7257 1.00000 9 -8.6061 1.00000 10 -8.1312 1.00000 11 -8.1261 1.00000 12 -8.1251 1.00000 13 -8.1215 1.00000 14 -8.1149 1.00000 15 -8.1140 1.00000 16 -7.7632 1.00000 17 -7.4768 1.00000 18 -7.4282 1.00000 19 -7.2175 1.00000 20 -7.1909 1.00000 21 -7.1869 1.00000 22 -7.1280 1.00000 23 -7.0478 1.00000 24 -7.0446 1.00000 25 -7.0437 1.00000 26 -7.0363 1.00000 27 -7.0342 1.00000 28 -7.0328 1.00000 29 -7.0312 1.00000 30 -7.0296 1.00000 31 -6.8621 1.00000 32 -6.5859 1.00000 33 -6.5826 1.00000 34 -6.5754 1.00000 35 -6.2935 1.00000 36 -6.2869 1.00000 37 -6.2863 1.00000 38 -6.2808 1.00000 39 -6.2796 1.00000 40 -6.2787 1.00000 41 -6.2773 1.00000 42 -6.2734 1.00000 43 -6.2729 1.00000 44 -6.2715 1.00000 45 -6.2708 1.00000 46 -6.2696 1.00000 47 -6.2675 1.00000 48 -6.2665 1.00000 49 -6.2625 1.00000 50 -6.1888 1.00000 51 -6.1814 1.00000 52 -6.1786 1.00000 53 -6.1477 1.00000 54 -6.1346 1.00000 55 -6.1237 1.00000 56 -6.1194 1.00000 57 -6.1156 1.00000 58 -6.1123 1.00000 59 -6.0466 1.00000 60 -6.0158 1.00000 61 -5.9262 1.00000 62 -5.9212 1.00000 63 -5.9176 1.00000 64 -5.9128 1.00000 65 -5.9106 1.00000 66 -5.9011 1.00000 67 -5.8190 1.00000 68 -5.7992 1.00000 69 -5.7967 1.00000 70 -5.7928 1.00000 71 -5.7907 1.00000 72 -5.7894 1.00000 73 -5.7315 1.00000 74 -5.4530 1.00000 75 -5.4456 1.00000 76 -5.4435 1.00000 77 -5.4422 1.00000 78 -5.4408 1.00000 79 -5.4382 1.00000 80 -5.3810 1.00000 81 -5.3589 1.00000 82 -5.3539 1.00000 83 -5.2982 1.00000 84 -5.2913 1.00000 85 -5.2877 1.00000 86 -5.2877 1.00000 87 -5.2869 1.00000 88 -5.2660 1.00000 89 -5.2520 1.00000 90 -5.2512 1.00000 91 -5.2469 1.00000 92 -5.2440 1.00000 93 -5.2396 1.00000 94 -5.2366 1.00000 95 -4.9653 1.00000 96 -4.8555 1.00000 97 -4.8435 1.00000 98 -4.8408 1.00000 99 -4.8372 1.00000 100 -4.8316 1.00000 101 -4.8064 1.00000 102 -4.7879 1.00000 103 -4.7866 1.00000 104 -4.7809 1.00000 105 -4.7790 1.00000 106 -4.7764 1.00000 107 -4.7757 1.00000 108 -4.7740 1.00000 109 -4.7696 1.00000 110 -4.7693 1.00000 111 -4.7659 1.00000 112 -4.7618 1.00000 113 -4.7183 1.00000 114 -4.6397 1.00000 115 -4.6345 1.00000 116 -4.6305 1.00000 117 -4.6279 1.00000 118 -4.6260 1.00000 119 -4.5602 1.00000 120 -4.3613 1.00000 121 -4.3505 1.00000 122 -4.3472 1.00000 123 -4.3441 1.00000 124 -4.3390 1.00000 125 -4.3373 1.00000 126 -4.3346 1.00000 127 -4.3320 1.00000 128 -4.3075 1.00000 129 -4.2488 1.00000 130 -4.2462 1.00000 131 -4.2370 1.00000 132 -4.2213 1.00000 133 -4.1964 1.00000 134 -4.1886 1.00000 135 -4.1811 1.00000 136 -4.1784 1.00000 137 -4.1755 1.00000 138 -4.1724 1.00000 139 -4.1325 1.00000 140 -4.0386 1.00000 141 -4.0319 1.00000 142 -4.0271 1.00000 143 -4.0246 1.00000 144 -4.0222 1.00000 145 -4.0177 1.00000 146 -4.0141 1.00000 147 -4.0095 1.00000 148 -3.9927 1.00000 149 -3.9058 1.00000 150 -3.9037 1.00000 151 -3.8083 1.00000 152 -3.8045 1.00000 153 -3.8001 1.00000 154 -3.7979 1.00000 155 -3.7937 1.00000 156 -3.7773 1.00000 157 -3.7242 1.00000 158 -3.7171 1.00000 159 -3.7134 1.00000 160 -3.5683 1.00000 161 -3.5538 1.00000 162 -3.5533 1.00000 163 -3.5506 1.00000 164 -3.5480 1.00000 165 -3.5392 1.00000 166 -3.4766 1.00000 167 -3.4643 1.00000 168 -3.4586 1.00000 169 -3.4560 1.00000 170 -3.4455 1.00000 171 -3.4402 1.00000 172 -3.4364 1.00000 173 -3.4340 1.00000 174 -3.3907 1.00000 175 -3.3865 1.00000 176 -3.3752 1.00000 177 -3.3667 1.00000 178 -3.3619 1.00000 179 -3.3606 1.00000 180 -3.3583 1.00000 181 -3.3569 1.00000 182 -3.3543 1.00000 183 -3.3524 1.00000 184 -3.3511 1.00000 185 -3.3506 1.00000 186 -3.3479 1.00000 187 -3.3431 1.00000 188 -3.3415 1.00000 189 -3.3365 1.00000 190 -3.3361 1.00000 191 -3.3329 1.00000 192 -3.3307 1.00000 193 -3.3154 1.00000 194 -3.2209 1.00000 195 -3.2178 1.00000 196 -3.2100 1.00000 197 -3.2081 1.00000 198 -3.2038 1.00000 199 -3.2019 1.00000 200 -3.1604 1.00000 201 -3.1570 1.00000 202 -3.1535 1.00000 203 -3.1419 1.00000 204 -3.1353 1.00000 205 -3.1274 1.00000 206 -3.1012 1.00000 207 -3.0888 1.00000 208 -3.0599 1.00000 209 -3.0578 1.00000 210 -3.0507 1.00000 211 -3.0335 1.00000 212 -3.0316 1.00000 213 -3.0278 1.00000 214 -3.0115 1.00000 215 -2.9864 1.00000 216 -2.9386 1.00000 217 -2.6564 1.00000 218 -2.6518 1.00000 219 -2.6503 1.00000 220 -2.6491 1.00000 221 -2.6465 1.00000 222 -2.6406 1.00000 223 -2.6071 1.00000 224 -2.5748 1.00000 225 -2.5727 1.00000 226 -2.5704 1.00000 227 -2.5672 1.00000 228 -2.5667 1.00000 229 -2.5631 1.00000 230 -2.5437 1.00000 231 -2.5399 1.00000 232 -2.5351 1.00000 233 -2.4663 1.00000 234 -2.4569 1.00000 235 -2.4317 1.00000 236 -2.3883 1.00000 237 -2.3840 1.00000 238 -2.3777 1.00000 239 -2.3764 1.00000 240 -2.3737 1.00000 241 -2.3642 1.00000 242 -2.2949 1.00000 243 -2.2786 1.00000 244 -2.2742 1.00000 245 -2.2698 1.00000 246 -2.2673 1.00000 247 -2.1741 1.00000 248 -2.0115 1.00000 249 -2.0038 1.00000 250 -2.0008 1.00000 251 -1.9823 1.00000 252 -1.9814 1.00000 253 -1.9798 1.00000 254 -1.9348 1.00000 255 -1.9199 1.00000 256 -1.9145 1.00000 257 -1.9033 1.00000 258 -1.8910 1.00000 259 -1.8870 1.00000 260 -1.8853 1.00000 261 -1.8841 1.00000 262 -1.8560 1.00000 263 -1.8543 1.00000 264 -1.8523 1.00000 265 -1.8501 1.00000 266 -1.8486 1.00000 267 -1.8436 1.00000 268 -1.7343 1.00000 269 -1.7066 1.00000 270 -1.6980 1.00000 271 -1.6968 1.00000 272 -1.6828 1.00000 273 -1.6662 1.00000 274 -1.6643 1.00000 275 -1.6233 1.00000 276 -1.6123 1.00000 277 -1.6073 1.00000 278 -1.6037 1.00000 279 -1.5851 1.00000 280 -1.5659 1.00000 281 -1.5610 1.00000 282 -1.5534 1.00000 283 -1.5498 1.00000 284 -1.5474 1.00000 285 -1.5453 1.00000 286 -1.5396 1.00000 287 -1.4880 1.00000 288 -1.4153 1.00000 289 -1.4149 1.00000 290 -1.4016 1.00000 291 -1.3992 1.00000 292 -1.3954 1.00000 293 -1.3935 1.00000 294 -1.3680 1.00000 295 -1.2995 1.00000 296 -1.2953 1.00000 297 -1.2831 1.00000 298 -1.1066 1.00000 299 -1.1013 1.00000 300 -1.0761 1.00000 301 -0.9062 1.00000 302 -0.8973 1.00000 303 -0.8763 1.00000 304 -0.8703 1.00000 305 -0.8677 1.00000 306 -0.8642 1.00000 307 -0.8213 1.00000 308 -0.8190 1.00000 309 -0.7880 1.00000 310 -0.6812 1.00000 311 -0.6747 1.00000 312 -0.6709 1.00000 313 -0.6655 1.00000 314 -0.6627 1.00000 315 -0.5979 1.00000 316 -0.5692 1.00000 317 -0.5598 1.00000 318 -0.4973 1.00002 319 -0.4730 1.00031 320 -0.4709 1.00038 321 -0.4635 1.00078 322 -0.3663 0.93864 323 -0.3561 0.83525 324 -0.3117 0.15894 325 -0.3087 0.12520 326 -0.2948 0.01327 327 -0.2934 0.00623 328 -0.2920 -0.00027 329 -0.2895 -0.01005 330 -0.2893 -0.01073 331 -0.2859 -0.02105 332 -0.2833 -0.02669 333 -0.2827 -0.02784 334 -0.2814 -0.02994 335 -0.2630 -0.03090 336 -0.2467 -0.01651 337 -0.2439 -0.01424 338 -0.2412 -0.01231 339 -0.0928 -0.00000 340 -0.0890 -0.00000 341 -0.0762 -0.00000 342 -0.0682 -0.00000 343 -0.0663 -0.00000 344 -0.0635 -0.00000 345 -0.0597 -0.00000 346 -0.0595 -0.00000 347 -0.0416 -0.00000 348 -0.0402 -0.00000 349 -0.0359 -0.00000 350 -0.0323 -0.00000 351 -0.0297 -0.00000 352 -0.0271 -0.00000 353 0.1062 -0.00000 354 0.2288 -0.00000 355 0.2312 -0.00000 356 0.2358 -0.00000 357 0.2565 -0.00000 358 0.2581 -0.00000 359 0.2683 -0.00000 360 0.3689 -0.00000 361 0.6030 -0.00000 362 0.6072 -0.00000 363 0.6599 -0.00000 364 1.7174 0.00000 365 1.7187 0.00000 366 1.7204 0.00000 367 1.7228 0.00000 368 1.7240 0.00000 369 1.7246 0.00000 370 1.9193 0.00000 371 2.0048 0.00000 372 2.0325 0.00000 373 2.0420 0.00000 374 2.0554 0.00000 375 2.0588 0.00000 376 2.0676 0.00000 377 2.0726 0.00000 378 2.1766 0.00000 379 2.2383 0.00000 380 2.2397 0.00000 381 2.2480 0.00000 382 2.2562 0.00000 383 2.2626 0.00000 384 2.2830 0.00000 385 2.3416 0.00000 386 2.3906 0.00000 387 2.4026 0.00000 388 2.4358 0.00000 389 2.7357 0.00000 390 2.7422 0.00000 391 2.7479 0.00000 392 3.3436 0.00000 393 3.3676 0.00000 394 3.3721 0.00000 395 3.3797 0.00000 396 3.3946 0.00000 397 3.4804 0.00000 398 4.0732 0.00000 399 4.1753 0.00000 400 4.2516 0.00000 401 4.3515 0.00000 402 4.3767 0.00000 403 4.4441 0.00000 404 4.6516 0.00000 405 5.1146 0.00000 406 5.1645 0.00000 407 5.1950 0.00000 408 5.2102 0.00000 409 5.2376 0.00000 410 5.2515 0.00000 411 5.2595 0.00000 412 5.3340 0.00000 413 5.4454 0.00000 414 5.6036 0.00000 415 5.6315 0.00000 416 5.7031 0.00000 417 5.7288 0.00000 418 5.7601 0.00000 419 5.7858 0.00000 420 5.9091 0.00000 421 5.9609 0.00000 422 6.0188 0.00000 423 6.0777 0.00000 424 6.1954 0.00000 425 6.2396 0.00000 426 6.2862 0.00000 427 6.3067 0.00000 428 6.3552 0.00000 429 6.3760 0.00000 430 6.5214 0.00000 431 6.7061 0.00000 432 6.7996 0.00000 433 6.8258 0.00000 434 6.8557 0.00000 435 6.8902 0.00000 436 6.9599 0.00000 437 7.0216 0.00000 438 7.0777 0.00000 439 7.2138 0.00000 440 7.2540 0.00000 441 7.3070 0.00000 442 7.3603 0.00000 443 7.4321 0.00000 444 7.4600 0.00000 445 7.5049 0.00000 446 7.5212 0.00000 447 7.5330 0.00000 448 8.6850 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1007 1.00000 2 -22.4099 1.00000 3 -21.6940 1.00000 4 -20.2449 1.00000 5 -10.4981 1.00000 6 -10.2175 1.00000 7 -9.7301 1.00000 8 -9.7130 1.00000 9 -9.0379 1.00000 10 -8.4302 1.00000 11 -8.4270 1.00000 12 -8.3666 1.00000 13 -7.7927 1.00000 14 -7.6980 1.00000 15 -7.5388 1.00000 16 -7.5362 1.00000 17 -7.4077 1.00000 18 -7.2399 1.00000 19 -7.2275 1.00000 20 -7.2014 1.00000 21 -7.1963 1.00000 22 -7.1952 1.00000 23 -7.0406 1.00000 24 -7.0200 1.00000 25 -6.9680 1.00000 26 -6.9380 1.00000 27 -6.8611 1.00000 28 -6.8573 1.00000 29 -6.8179 1.00000 30 -6.7967 1.00000 31 -6.7889 1.00000 32 -6.6954 1.00000 33 -6.6837 1.00000 34 -6.6515 1.00000 35 -6.5799 1.00000 36 -6.5748 1.00000 37 -6.5600 1.00000 38 -6.4712 1.00000 39 -6.4593 1.00000 40 -6.4554 1.00000 41 -6.4365 1.00000 42 -6.4315 1.00000 43 -6.3319 1.00000 44 -6.3264 1.00000 45 -6.3095 1.00000 46 -6.2743 1.00000 47 -6.2169 1.00000 48 -6.2147 1.00000 49 -6.1591 1.00000 50 -6.1520 1.00000 51 -6.1352 1.00000 52 -6.1219 1.00000 53 -6.1076 1.00000 54 -6.1036 1.00000 55 -6.0965 1.00000 56 -6.0716 1.00000 57 -6.0628 1.00000 58 -6.0583 1.00000 59 -6.0500 1.00000 60 -6.0461 1.00000 61 -6.0430 1.00000 62 -6.0411 1.00000 63 -6.0222 1.00000 64 -5.9986 1.00000 65 -5.9646 1.00000 66 -5.9576 1.00000 67 -5.8911 1.00000 68 -5.8859 1.00000 69 -5.8347 1.00000 70 -5.8226 1.00000 71 -5.7901 1.00000 72 -5.7573 1.00000 73 -5.7156 1.00000 74 -5.7080 1.00000 75 -5.7069 1.00000 76 -5.6571 1.00000 77 -5.6298 1.00000 78 -5.6226 1.00000 79 -5.5104 1.00000 80 -5.5072 1.00000 81 -5.4012 1.00000 82 -5.3946 1.00000 83 -5.3446 1.00000 84 -5.3378 1.00000 85 -5.3097 1.00000 86 -5.2879 1.00000 87 -5.2748 1.00000 88 -5.1853 1.00000 89 -5.1805 1.00000 90 -5.1675 1.00000 91 -5.1626 1.00000 92 -5.1272 1.00000 93 -5.1076 1.00000 94 -5.1025 1.00000 95 -5.0922 1.00000 96 -5.0551 1.00000 97 -5.0035 1.00000 98 -4.9919 1.00000 99 -4.9587 1.00000 100 -4.9311 1.00000 101 -4.9016 1.00000 102 -4.8883 1.00000 103 -4.8749 1.00000 104 -4.8520 1.00000 105 -4.8439 1.00000 106 -4.8272 1.00000 107 -4.8161 1.00000 108 -4.7807 1.00000 109 -4.7264 1.00000 110 -4.7168 1.00000 111 -4.6958 1.00000 112 -4.6740 1.00000 113 -4.6601 1.00000 114 -4.6450 1.00000 115 -4.6063 1.00000 116 -4.5933 1.00000 117 -4.5616 1.00000 118 -4.4691 1.00000 119 -4.4657 1.00000 120 -4.4400 1.00000 121 -4.4271 1.00000 122 -4.4164 1.00000 123 -4.3507 1.00000 124 -4.3448 1.00000 125 -4.2767 1.00000 126 -4.2613 1.00000 127 -4.2555 1.00000 128 -4.2548 1.00000 129 -4.2432 1.00000 130 -4.2304 1.00000 131 -4.1916 1.00000 132 -4.1583 1.00000 133 -4.1535 1.00000 134 -4.1510 1.00000 135 -4.1407 1.00000 136 -4.1289 1.00000 137 -4.0983 1.00000 138 -4.0946 1.00000 139 -4.0817 1.00000 140 -4.0605 1.00000 141 -4.0553 1.00000 142 -4.0267 1.00000 143 -4.0240 1.00000 144 -3.9936 1.00000 145 -3.9686 1.00000 146 -3.9470 1.00000 147 -3.8721 1.00000 148 -3.8597 1.00000 149 -3.8512 1.00000 150 -3.8463 1.00000 151 -3.8369 1.00000 152 -3.8343 1.00000 153 -3.8120 1.00000 154 -3.7724 1.00000 155 -3.7657 1.00000 156 -3.7404 1.00000 157 -3.7212 1.00000 158 -3.7157 1.00000 159 -3.7014 1.00000 160 -3.6939 1.00000 161 -3.6577 1.00000 162 -3.6522 1.00000 163 -3.6482 1.00000 164 -3.6360 1.00000 165 -3.6325 1.00000 166 -3.6205 1.00000 167 -3.5959 1.00000 168 -3.5885 1.00000 169 -3.5852 1.00000 170 -3.5378 1.00000 171 -3.5311 1.00000 172 -3.5140 1.00000 173 -3.5016 1.00000 174 -3.4959 1.00000 175 -3.4872 1.00000 176 -3.4661 1.00000 177 -3.4606 1.00000 178 -3.4511 1.00000 179 -3.4448 1.00000 180 -3.4396 1.00000 181 -3.3865 1.00000 182 -3.3745 1.00000 183 -3.3519 1.00000 184 -3.3412 1.00000 185 -3.3304 1.00000 186 -3.3223 1.00000 187 -3.3133 1.00000 188 -3.3075 1.00000 189 -3.2960 1.00000 190 -3.2936 1.00000 191 -3.2853 1.00000 192 -3.2763 1.00000 193 -3.2595 1.00000 194 -3.2578 1.00000 195 -3.2430 1.00000 196 -3.2295 1.00000 197 -3.2009 1.00000 198 -3.1829 1.00000 199 -3.1086 1.00000 200 -3.0991 1.00000 201 -3.0803 1.00000 202 -3.0616 1.00000 203 -3.0037 1.00000 204 -2.9958 1.00000 205 -2.9852 1.00000 206 -2.9796 1.00000 207 -2.9700 1.00000 208 -2.9554 1.00000 209 -2.8838 1.00000 210 -2.8654 1.00000 211 -2.8630 1.00000 212 -2.8564 1.00000 213 -2.8493 1.00000 214 -2.7122 1.00000 215 -2.7034 1.00000 216 -2.6979 1.00000 217 -2.6901 1.00000 218 -2.6724 1.00000 219 -2.6534 1.00000 220 -2.6074 1.00000 221 -2.5401 1.00000 222 -2.5313 1.00000 223 -2.5266 1.00000 224 -2.5222 1.00000 225 -2.5157 1.00000 226 -2.5116 1.00000 227 -2.5077 1.00000 228 -2.5022 1.00000 229 -2.5013 1.00000 230 -2.4947 1.00000 231 -2.4866 1.00000 232 -2.4630 1.00000 233 -2.4337 1.00000 234 -2.4267 1.00000 235 -2.4147 1.00000 236 -2.4078 1.00000 237 -2.3279 1.00000 238 -2.3211 1.00000 239 -2.3119 1.00000 240 -2.3031 1.00000 241 -2.2688 1.00000 242 -2.2453 1.00000 243 -2.2406 1.00000 244 -2.1830 1.00000 245 -2.1354 1.00000 246 -2.1138 1.00000 247 -2.1106 1.00000 248 -2.0740 1.00000 249 -2.0593 1.00000 250 -2.0407 1.00000 251 -2.0355 1.00000 252 -1.9462 1.00000 253 -1.9381 1.00000 254 -1.9294 1.00000 255 -1.9169 1.00000 256 -1.8606 1.00000 257 -1.8533 1.00000 258 -1.7945 1.00000 259 -1.7391 1.00000 260 -1.7349 1.00000 261 -1.7276 1.00000 262 -1.7185 1.00000 263 -1.7080 1.00000 264 -1.6986 1.00000 265 -1.6862 1.00000 266 -1.6603 1.00000 267 -1.6153 1.00000 268 -1.5632 1.00000 269 -1.5500 1.00000 270 -1.5415 1.00000 271 -1.5390 1.00000 272 -1.5253 1.00000 273 -1.5220 1.00000 274 -1.4785 1.00000 275 -1.4707 1.00000 276 -1.4526 1.00000 277 -1.4450 1.00000 278 -1.4409 1.00000 279 -1.4361 1.00000 280 -1.4324 1.00000 281 -1.4118 1.00000 282 -1.4014 1.00000 283 -1.3919 1.00000 284 -1.3724 1.00000 285 -1.3480 1.00000 286 -1.3350 1.00000 287 -1.3215 1.00000 288 -1.2833 1.00000 289 -1.2676 1.00000 290 -1.2504 1.00000 291 -1.2461 1.00000 292 -1.1937 1.00000 293 -1.1863 1.00000 294 -1.1812 1.00000 295 -1.1801 1.00000 296 -1.1553 1.00000 297 -1.1230 1.00000 298 -1.0235 1.00000 299 -1.0095 1.00000 300 -0.9875 1.00000 301 -0.9731 1.00000 302 -0.9609 1.00000 303 -0.9549 1.00000 304 -0.9357 1.00000 305 -0.9103 1.00000 306 -0.8898 1.00000 307 -0.8508 1.00000 308 -0.8457 1.00000 309 -0.8249 1.00000 310 -0.7826 1.00000 311 -0.7726 1.00000 312 -0.7706 1.00000 313 -0.7480 1.00000 314 -0.7208 1.00000 315 -0.7026 1.00000 316 -0.6999 1.00000 317 -0.6558 1.00000 318 -0.6502 1.00000 319 -0.6421 1.00000 320 -0.6365 1.00000 321 -0.5912 1.00000 322 -0.5859 1.00000 323 -0.5535 1.00000 324 -0.5424 1.00000 325 -0.5242 1.00000 326 -0.5193 1.00000 327 -0.5157 1.00000 328 -0.5109 1.00000 329 -0.5024 1.00001 330 -0.4745 1.00026 331 -0.4704 1.00040 332 -0.4631 1.00081 333 -0.4609 1.00099 334 -0.4427 1.00443 335 -0.4394 1.00561 336 -0.3911 1.03419 337 -0.3545 0.81436 338 -0.3312 0.45039 339 -0.3222 0.30410 340 -0.3098 0.13716 341 -0.2701 -0.03502 342 -0.2656 -0.03277 343 -0.2594 -0.02786 344 -0.2584 -0.02694 345 -0.2486 -0.01808 346 -0.2452 -0.01524 347 -0.2277 -0.00515 348 -0.2267 -0.00480 349 -0.1018 -0.00000 350 -0.0759 -0.00000 351 -0.0677 -0.00000 352 -0.0291 -0.00000 353 -0.0199 -0.00000 354 -0.0044 -0.00000 355 0.0023 -0.00000 356 0.0096 -0.00000 357 0.2060 -0.00000 358 0.3149 -0.00000 359 0.3318 -0.00000 360 0.3346 -0.00000 361 0.4440 -0.00000 362 0.4915 -0.00000 363 0.5046 -0.00000 364 0.5134 -0.00000 365 0.6145 -0.00000 366 1.1532 0.00000 367 1.2618 0.00000 368 1.2697 0.00000 369 1.3426 0.00000 370 1.4551 0.00000 371 1.5488 0.00000 372 1.5980 0.00000 373 1.6371 0.00000 374 1.6393 0.00000 375 1.7351 0.00000 376 1.8415 0.00000 377 1.9583 0.00000 378 1.9710 0.00000 379 2.1372 0.00000 380 2.1470 0.00000 381 2.2346 0.00000 382 2.6263 0.00000 383 2.6462 0.00000 384 2.6637 0.00000 385 2.6974 0.00000 386 2.8479 0.00000 387 2.9738 0.00000 388 3.1816 0.00000 389 3.1833 0.00000 390 3.2224 0.00000 391 3.2461 0.00000 392 3.6534 0.00000 393 3.6926 0.00000 394 3.7783 0.00000 395 3.8450 0.00000 396 3.9178 0.00000 397 3.9620 0.00000 398 3.9896 0.00000 399 4.1058 0.00000 400 4.1264 0.00000 401 4.5732 0.00000 402 4.8935 0.00000 403 4.9160 0.00000 404 4.9381 0.00000 405 5.0824 0.00000 406 5.1243 0.00000 407 5.1582 0.00000 408 5.2413 0.00000 409 5.2996 0.00000 410 5.3266 0.00000 411 5.3464 0.00000 412 5.4181 0.00000 413 5.5885 0.00000 414 5.6250 0.00000 415 5.6634 0.00000 416 5.7376 0.00000 417 5.8013 0.00000 418 5.8113 0.00000 419 5.8369 0.00000 420 5.8513 0.00000 421 5.8557 0.00000 422 5.8670 0.00000 423 5.9125 0.00000 424 5.9511 0.00000 425 5.9893 0.00000 426 6.0769 0.00000 427 6.1913 0.00000 428 6.2362 0.00000 429 6.3834 0.00000 430 6.4229 0.00000 431 6.4533 0.00000 432 6.5445 0.00000 433 6.5922 0.00000 434 6.6070 0.00000 435 6.6243 0.00000 436 6.6570 0.00000 437 6.6656 0.00000 438 6.6981 0.00000 439 6.7542 0.00000 440 6.7902 0.00000 441 6.8037 0.00000 442 6.8901 0.00000 443 6.9718 0.00000 444 7.0678 0.00000 445 7.1310 0.00000 446 7.1771 0.00000 447 7.3405 0.00000 448 7.4311 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1008 1.00000 2 -22.4099 1.00000 3 -21.6940 1.00000 4 -20.2449 1.00000 5 -10.4982 1.00000 6 -10.2174 1.00000 7 -9.7283 1.00000 8 -9.7147 1.00000 9 -9.0382 1.00000 10 -8.4305 1.00000 11 -8.4263 1.00000 12 -8.3666 1.00000 13 -7.7895 1.00000 14 -7.7030 1.00000 15 -7.5382 1.00000 16 -7.5357 1.00000 17 -7.4099 1.00000 18 -7.2394 1.00000 19 -7.2267 1.00000 20 -7.2025 1.00000 21 -7.1970 1.00000 22 -7.1943 1.00000 23 -7.0374 1.00000 24 -7.0194 1.00000 25 -6.9684 1.00000 26 -6.9387 1.00000 27 -6.8615 1.00000 28 -6.8569 1.00000 29 -6.8175 1.00000 30 -6.7963 1.00000 31 -6.7885 1.00000 32 -6.6959 1.00000 33 -6.6847 1.00000 34 -6.6523 1.00000 35 -6.5803 1.00000 36 -6.5746 1.00000 37 -6.5627 1.00000 38 -6.4719 1.00000 39 -6.4594 1.00000 40 -6.4551 1.00000 41 -6.4372 1.00000 42 -6.4305 1.00000 43 -6.3339 1.00000 44 -6.3259 1.00000 45 -6.3096 1.00000 46 -6.2739 1.00000 47 -6.2157 1.00000 48 -6.2120 1.00000 49 -6.1576 1.00000 50 -6.1501 1.00000 51 -6.1354 1.00000 52 -6.1217 1.00000 53 -6.1075 1.00000 54 -6.1037 1.00000 55 -6.0968 1.00000 56 -6.0735 1.00000 57 -6.0625 1.00000 58 -6.0565 1.00000 59 -6.0503 1.00000 60 -6.0448 1.00000 61 -6.0424 1.00000 62 -6.0391 1.00000 63 -6.0207 1.00000 64 -5.9994 1.00000 65 -5.9634 1.00000 66 -5.9607 1.00000 67 -5.8915 1.00000 68 -5.8863 1.00000 69 -5.8372 1.00000 70 -5.8224 1.00000 71 -5.7896 1.00000 72 -5.7571 1.00000 73 -5.7153 1.00000 74 -5.7077 1.00000 75 -5.7047 1.00000 76 -5.6556 1.00000 77 -5.6315 1.00000 78 -5.6236 1.00000 79 -5.5115 1.00000 80 -5.5076 1.00000 81 -5.3995 1.00000 82 -5.3964 1.00000 83 -5.3419 1.00000 84 -5.3377 1.00000 85 -5.3038 1.00000 86 -5.2882 1.00000 87 -5.2825 1.00000 88 -5.1858 1.00000 89 -5.1808 1.00000 90 -5.1684 1.00000 91 -5.1620 1.00000 92 -5.1176 1.00000 93 -5.1086 1.00000 94 -5.0936 1.00000 95 -5.0916 1.00000 96 -5.0764 1.00000 97 -4.9978 1.00000 98 -4.9907 1.00000 99 -4.9506 1.00000 100 -4.9316 1.00000 101 -4.9208 1.00000 102 -4.8910 1.00000 103 -4.8699 1.00000 104 -4.8497 1.00000 105 -4.8466 1.00000 106 -4.8321 1.00000 107 -4.8172 1.00000 108 -4.7583 1.00000 109 -4.7224 1.00000 110 -4.7186 1.00000 111 -4.6959 1.00000 112 -4.6832 1.00000 113 -4.6646 1.00000 114 -4.6423 1.00000 115 -4.6083 1.00000 116 -4.5973 1.00000 117 -4.5642 1.00000 118 -4.4696 1.00000 119 -4.4654 1.00000 120 -4.4525 1.00000 121 -4.4273 1.00000 122 -4.4118 1.00000 123 -4.3500 1.00000 124 -4.3362 1.00000 125 -4.2746 1.00000 126 -4.2637 1.00000 127 -4.2544 1.00000 128 -4.2466 1.00000 129 -4.2327 1.00000 130 -4.2249 1.00000 131 -4.2053 1.00000 132 -4.1570 1.00000 133 -4.1537 1.00000 134 -4.1486 1.00000 135 -4.1476 1.00000 136 -4.1279 1.00000 137 -4.0970 1.00000 138 -4.0922 1.00000 139 -4.0808 1.00000 140 -4.0666 1.00000 141 -4.0500 1.00000 142 -4.0293 1.00000 143 -4.0197 1.00000 144 -3.9831 1.00000 145 -3.9661 1.00000 146 -3.9569 1.00000 147 -3.8701 1.00000 148 -3.8604 1.00000 149 -3.8491 1.00000 150 -3.8459 1.00000 151 -3.8373 1.00000 152 -3.8353 1.00000 153 -3.8099 1.00000 154 -3.7705 1.00000 155 -3.7660 1.00000 156 -3.7414 1.00000 157 -3.7221 1.00000 158 -3.7172 1.00000 159 -3.7018 1.00000 160 -3.6941 1.00000 161 -3.6616 1.00000 162 -3.6539 1.00000 163 -3.6491 1.00000 164 -3.6389 1.00000 165 -3.6317 1.00000 166 -3.6221 1.00000 167 -3.6009 1.00000 168 -3.5934 1.00000 169 -3.5881 1.00000 170 -3.5381 1.00000 171 -3.5322 1.00000 172 -3.5104 1.00000 173 -3.5049 1.00000 174 -3.4964 1.00000 175 -3.4912 1.00000 176 -3.4687 1.00000 177 -3.4670 1.00000 178 -3.4525 1.00000 179 -3.4478 1.00000 180 -3.4405 1.00000 181 -3.3849 1.00000 182 -3.3733 1.00000 183 -3.3525 1.00000 184 -3.3382 1.00000 185 -3.3344 1.00000 186 -3.3222 1.00000 187 -3.3117 1.00000 188 -3.3074 1.00000 189 -3.2950 1.00000 190 -3.2878 1.00000 191 -3.2820 1.00000 192 -3.2703 1.00000 193 -3.2608 1.00000 194 -3.2545 1.00000 195 -3.2444 1.00000 196 -3.2331 1.00000 197 -3.1981 1.00000 198 -3.1825 1.00000 199 -3.1074 1.00000 200 -3.0939 1.00000 201 -3.0787 1.00000 202 -3.0732 1.00000 203 -3.0059 1.00000 204 -2.9939 1.00000 205 -2.9894 1.00000 206 -2.9783 1.00000 207 -2.9725 1.00000 208 -2.9459 1.00000 209 -2.8836 1.00000 210 -2.8656 1.00000 211 -2.8602 1.00000 212 -2.8538 1.00000 213 -2.8452 1.00000 214 -2.7127 1.00000 215 -2.7053 1.00000 216 -2.6978 1.00000 217 -2.6919 1.00000 218 -2.6804 1.00000 219 -2.6516 1.00000 220 -2.6075 1.00000 221 -2.5408 1.00000 222 -2.5321 1.00000 223 -2.5286 1.00000 224 -2.5226 1.00000 225 -2.5147 1.00000 226 -2.5107 1.00000 227 -2.5075 1.00000 228 -2.5058 1.00000 229 -2.5032 1.00000 230 -2.5004 1.00000 231 -2.4790 1.00000 232 -2.4644 1.00000 233 -2.4362 1.00000 234 -2.4242 1.00000 235 -2.4151 1.00000 236 -2.4058 1.00000 237 -2.3229 1.00000 238 -2.3182 1.00000 239 -2.3143 1.00000 240 -2.3124 1.00000 241 -2.2637 1.00000 242 -2.2447 1.00000 243 -2.2310 1.00000 244 -2.1782 1.00000 245 -2.1365 1.00000 246 -2.1174 1.00000 247 -2.1128 1.00000 248 -2.0700 1.00000 249 -2.0598 1.00000 250 -2.0393 1.00000 251 -2.0350 1.00000 252 -1.9434 1.00000 253 -1.9373 1.00000 254 -1.9365 1.00000 255 -1.9170 1.00000 256 -1.8579 1.00000 257 -1.8536 1.00000 258 -1.7932 1.00000 259 -1.7454 1.00000 260 -1.7339 1.00000 261 -1.7253 1.00000 262 -1.7206 1.00000 263 -1.7063 1.00000 264 -1.6982 1.00000 265 -1.6820 1.00000 266 -1.6610 1.00000 267 -1.6180 1.00000 268 -1.5655 1.00000 269 -1.5477 1.00000 270 -1.5419 1.00000 271 -1.5368 1.00000 272 -1.5257 1.00000 273 -1.5224 1.00000 274 -1.4777 1.00000 275 -1.4697 1.00000 276 -1.4560 1.00000 277 -1.4479 1.00000 278 -1.4422 1.00000 279 -1.4350 1.00000 280 -1.4300 1.00000 281 -1.4121 1.00000 282 -1.4021 1.00000 283 -1.3949 1.00000 284 -1.3709 1.00000 285 -1.3488 1.00000 286 -1.3334 1.00000 287 -1.3240 1.00000 288 -1.2850 1.00000 289 -1.2629 1.00000 290 -1.2506 1.00000 291 -1.2456 1.00000 292 -1.1913 1.00000 293 -1.1871 1.00000 294 -1.1809 1.00000 295 -1.1798 1.00000 296 -1.1554 1.00000 297 -1.1247 1.00000 298 -1.0229 1.00000 299 -1.0099 1.00000 300 -0.9838 1.00000 301 -0.9740 1.00000 302 -0.9592 1.00000 303 -0.9562 1.00000 304 -0.9373 1.00000 305 -0.9119 1.00000 306 -0.8879 1.00000 307 -0.8553 1.00000 308 -0.8469 1.00000 309 -0.8242 1.00000 310 -0.7836 1.00000 311 -0.7717 1.00000 312 -0.7705 1.00000 313 -0.7471 1.00000 314 -0.7213 1.00000 315 -0.7035 1.00000 316 -0.6978 1.00000 317 -0.6545 1.00000 318 -0.6507 1.00000 319 -0.6420 1.00000 320 -0.6387 1.00000 321 -0.5919 1.00000 322 -0.5850 1.00000 323 -0.5529 1.00000 324 -0.5460 1.00000 325 -0.5241 1.00000 326 -0.5198 1.00000 327 -0.5144 1.00000 328 -0.5121 1.00000 329 -0.5026 1.00001 330 -0.4725 1.00032 331 -0.4694 1.00044 332 -0.4643 1.00072 333 -0.4609 1.00099 334 -0.4414 1.00485 335 -0.4362 1.00696 336 -0.3899 1.03336 337 -0.3519 0.78040 338 -0.3290 0.41288 339 -0.3204 0.27734 340 -0.3078 0.11512 341 -0.2693 -0.03472 342 -0.2648 -0.03222 343 -0.2587 -0.02722 344 -0.2562 -0.02494 345 -0.2494 -0.01878 346 -0.2441 -0.01440 347 -0.2285 -0.00548 348 -0.2257 -0.00448 349 -0.1012 -0.00000 350 -0.0759 -0.00000 351 -0.0683 -0.00000 352 -0.0317 -0.00000 353 -0.0222 -0.00000 354 -0.0062 -0.00000 355 0.0020 -0.00000 356 0.0089 -0.00000 357 0.2093 -0.00000 358 0.3157 -0.00000 359 0.3312 -0.00000 360 0.3349 -0.00000 361 0.4421 -0.00000 362 0.4923 -0.00000 363 0.5036 -0.00000 364 0.5161 -0.00000 365 0.6156 -0.00000 366 1.1503 0.00000 367 1.2620 0.00000 368 1.2700 0.00000 369 1.3479 0.00000 370 1.4503 0.00000 371 1.5467 0.00000 372 1.5940 0.00000 373 1.6371 0.00000 374 1.6389 0.00000 375 1.7325 0.00000 376 1.8490 0.00000 377 1.9588 0.00000 378 1.9673 0.00000 379 2.1386 0.00000 380 2.1437 0.00000 381 2.2325 0.00000 382 2.6277 0.00000 383 2.6489 0.00000 384 2.6543 0.00000 385 2.7042 0.00000 386 2.8543 0.00000 387 2.9529 0.00000 388 3.1822 0.00000 389 3.1836 0.00000 390 3.2209 0.00000 391 3.2492 0.00000 392 3.6467 0.00000 393 3.6924 0.00000 394 3.8072 0.00000 395 3.8428 0.00000 396 3.9028 0.00000 397 3.9608 0.00000 398 4.0058 0.00000 399 4.1083 0.00000 400 4.1225 0.00000 401 4.5369 0.00000 402 4.9106 0.00000 403 4.9157 0.00000 404 4.9737 0.00000 405 5.0620 0.00000 406 5.1096 0.00000 407 5.1237 0.00000 408 5.2695 0.00000 409 5.3100 0.00000 410 5.3258 0.00000 411 5.3866 0.00000 412 5.4229 0.00000 413 5.5894 0.00000 414 5.6138 0.00000 415 5.6718 0.00000 416 5.7264 0.00000 417 5.7962 0.00000 418 5.8293 0.00000 419 5.8462 0.00000 420 5.8498 0.00000 421 5.8593 0.00000 422 5.8752 0.00000 423 5.9158 0.00000 424 5.9653 0.00000 425 5.9932 0.00000 426 6.0473 0.00000 427 6.1764 0.00000 428 6.2506 0.00000 429 6.3386 0.00000 430 6.3945 0.00000 431 6.4644 0.00000 432 6.4843 0.00000 433 6.5816 0.00000 434 6.6253 0.00000 435 6.6425 0.00000 436 6.6487 0.00000 437 6.6772 0.00000 438 6.7096 0.00000 439 6.7440 0.00000 440 6.7740 0.00000 441 6.8232 0.00000 442 6.8340 0.00000 443 7.0049 0.00000 444 7.0635 0.00000 445 7.1098 0.00000 446 7.1541 0.00000 447 7.2986 0.00000 448 7.3324 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1008 1.00000 2 -22.4099 1.00000 3 -21.6940 1.00000 4 -20.2449 1.00000 5 -10.4983 1.00000 6 -10.2175 1.00000 7 -9.7287 1.00000 8 -9.7145 1.00000 9 -9.0387 1.00000 10 -8.4283 1.00000 11 -8.4266 1.00000 12 -8.3671 1.00000 13 -7.7954 1.00000 14 -7.6953 1.00000 15 -7.5386 1.00000 16 -7.5342 1.00000 17 -7.4110 1.00000 18 -7.2406 1.00000 19 -7.2275 1.00000 20 -7.2018 1.00000 21 -7.2004 1.00000 22 -7.1940 1.00000 23 -7.0458 1.00000 24 -7.0166 1.00000 25 -6.9673 1.00000 26 -6.9371 1.00000 27 -6.8599 1.00000 28 -6.8587 1.00000 29 -6.8183 1.00000 30 -6.7947 1.00000 31 -6.7854 1.00000 32 -6.6966 1.00000 33 -6.6864 1.00000 34 -6.6514 1.00000 35 -6.5778 1.00000 36 -6.5752 1.00000 37 -6.5616 1.00000 38 -6.4678 1.00000 39 -6.4596 1.00000 40 -6.4580 1.00000 41 -6.4380 1.00000 42 -6.4351 1.00000 43 -6.3310 1.00000 44 -6.3290 1.00000 45 -6.3092 1.00000 46 -6.2733 1.00000 47 -6.2168 1.00000 48 -6.2129 1.00000 49 -6.1512 1.00000 50 -6.1474 1.00000 51 -6.1359 1.00000 52 -6.1195 1.00000 53 -6.1072 1.00000 54 -6.1037 1.00000 55 -6.0939 1.00000 56 -6.0738 1.00000 57 -6.0664 1.00000 58 -6.0561 1.00000 59 -6.0505 1.00000 60 -6.0443 1.00000 61 -6.0423 1.00000 62 -6.0400 1.00000 63 -6.0212 1.00000 64 -5.9964 1.00000 65 -5.9655 1.00000 66 -5.9563 1.00000 67 -5.8920 1.00000 68 -5.8854 1.00000 69 -5.8388 1.00000 70 -5.8249 1.00000 71 -5.7901 1.00000 72 -5.7539 1.00000 73 -5.7140 1.00000 74 -5.7079 1.00000 75 -5.7047 1.00000 76 -5.6549 1.00000 77 -5.6332 1.00000 78 -5.6253 1.00000 79 -5.5079 1.00000 80 -5.5060 1.00000 81 -5.3999 1.00000 82 -5.3946 1.00000 83 -5.3538 1.00000 84 -5.3416 1.00000 85 -5.3060 1.00000 86 -5.2888 1.00000 87 -5.2746 1.00000 88 -5.1912 1.00000 89 -5.1804 1.00000 90 -5.1709 1.00000 91 -5.1664 1.00000 92 -5.1223 1.00000 93 -5.1117 1.00000 94 -5.0989 1.00000 95 -5.0901 1.00000 96 -5.0547 1.00000 97 -5.0107 1.00000 98 -4.9953 1.00000 99 -4.9565 1.00000 100 -4.9338 1.00000 101 -4.8898 1.00000 102 -4.8781 1.00000 103 -4.8709 1.00000 104 -4.8487 1.00000 105 -4.8438 1.00000 106 -4.8258 1.00000 107 -4.8179 1.00000 108 -4.7825 1.00000 109 -4.7253 1.00000 110 -4.7167 1.00000 111 -4.6974 1.00000 112 -4.6929 1.00000 113 -4.6648 1.00000 114 -4.6420 1.00000 115 -4.6086 1.00000 116 -4.5896 1.00000 117 -4.5541 1.00000 118 -4.4730 1.00000 119 -4.4682 1.00000 120 -4.4623 1.00000 121 -4.4254 1.00000 122 -4.4136 1.00000 123 -4.3455 1.00000 124 -4.3303 1.00000 125 -4.2719 1.00000 126 -4.2605 1.00000 127 -4.2518 1.00000 128 -4.2486 1.00000 129 -4.2321 1.00000 130 -4.2218 1.00000 131 -4.2048 1.00000 132 -4.1547 1.00000 133 -4.1529 1.00000 134 -4.1427 1.00000 135 -4.1406 1.00000 136 -4.1324 1.00000 137 -4.0930 1.00000 138 -4.0881 1.00000 139 -4.0822 1.00000 140 -4.0700 1.00000 141 -4.0552 1.00000 142 -4.0333 1.00000 143 -4.0276 1.00000 144 -3.9941 1.00000 145 -3.9728 1.00000 146 -3.9546 1.00000 147 -3.8698 1.00000 148 -3.8567 1.00000 149 -3.8500 1.00000 150 -3.8447 1.00000 151 -3.8363 1.00000 152 -3.8322 1.00000 153 -3.8101 1.00000 154 -3.7650 1.00000 155 -3.7614 1.00000 156 -3.7419 1.00000 157 -3.7265 1.00000 158 -3.7225 1.00000 159 -3.7009 1.00000 160 -3.6914 1.00000 161 -3.6667 1.00000 162 -3.6563 1.00000 163 -3.6513 1.00000 164 -3.6419 1.00000 165 -3.6344 1.00000 166 -3.6253 1.00000 167 -3.6097 1.00000 168 -3.5981 1.00000 169 -3.5881 1.00000 170 -3.5420 1.00000 171 -3.5358 1.00000 172 -3.5139 1.00000 173 -3.5074 1.00000 174 -3.4955 1.00000 175 -3.4889 1.00000 176 -3.4742 1.00000 177 -3.4692 1.00000 178 -3.4556 1.00000 179 -3.4490 1.00000 180 -3.4403 1.00000 181 -3.3843 1.00000 182 -3.3759 1.00000 183 -3.3541 1.00000 184 -3.3340 1.00000 185 -3.3284 1.00000 186 -3.3216 1.00000 187 -3.3119 1.00000 188 -3.2990 1.00000 189 -3.2938 1.00000 190 -3.2905 1.00000 191 -3.2718 1.00000 192 -3.2626 1.00000 193 -3.2554 1.00000 194 -3.2538 1.00000 195 -3.2423 1.00000 196 -3.2316 1.00000 197 -3.2058 1.00000 198 -3.1820 1.00000 199 -3.1082 1.00000 200 -3.0836 1.00000 201 -3.0798 1.00000 202 -3.0686 1.00000 203 -3.0045 1.00000 204 -2.9972 1.00000 205 -2.9913 1.00000 206 -2.9759 1.00000 207 -2.9684 1.00000 208 -2.9549 1.00000 209 -2.8858 1.00000 210 -2.8672 1.00000 211 -2.8651 1.00000 212 -2.8589 1.00000 213 -2.8435 1.00000 214 -2.7111 1.00000 215 -2.7063 1.00000 216 -2.6975 1.00000 217 -2.6920 1.00000 218 -2.6863 1.00000 219 -2.6402 1.00000 220 -2.6081 1.00000 221 -2.5474 1.00000 222 -2.5336 1.00000 223 -2.5229 1.00000 224 -2.5209 1.00000 225 -2.5140 1.00000 226 -2.5103 1.00000 227 -2.5076 1.00000 228 -2.5056 1.00000 229 -2.5014 1.00000 230 -2.4993 1.00000 231 -2.4755 1.00000 232 -2.4653 1.00000 233 -2.4320 1.00000 234 -2.4227 1.00000 235 -2.4136 1.00000 236 -2.4040 1.00000 237 -2.3271 1.00000 238 -2.3206 1.00000 239 -2.3143 1.00000 240 -2.3107 1.00000 241 -2.2644 1.00000 242 -2.2401 1.00000 243 -2.2323 1.00000 244 -2.1795 1.00000 245 -2.1384 1.00000 246 -2.1177 1.00000 247 -2.1098 1.00000 248 -2.0612 1.00000 249 -2.0583 1.00000 250 -2.0467 1.00000 251 -2.0334 1.00000 252 -1.9429 1.00000 253 -1.9416 1.00000 254 -1.9320 1.00000 255 -1.9173 1.00000 256 -1.8573 1.00000 257 -1.8513 1.00000 258 -1.7877 1.00000 259 -1.7478 1.00000 260 -1.7388 1.00000 261 -1.7333 1.00000 262 -1.7164 1.00000 263 -1.7112 1.00000 264 -1.6968 1.00000 265 -1.6878 1.00000 266 -1.6611 1.00000 267 -1.6090 1.00000 268 -1.5575 1.00000 269 -1.5517 1.00000 270 -1.5415 1.00000 271 -1.5380 1.00000 272 -1.5320 1.00000 273 -1.5301 1.00000 274 -1.4746 1.00000 275 -1.4702 1.00000 276 -1.4539 1.00000 277 -1.4434 1.00000 278 -1.4391 1.00000 279 -1.4359 1.00000 280 -1.4300 1.00000 281 -1.4096 1.00000 282 -1.4031 1.00000 283 -1.3948 1.00000 284 -1.3700 1.00000 285 -1.3480 1.00000 286 -1.3338 1.00000 287 -1.3238 1.00000 288 -1.2865 1.00000 289 -1.2681 1.00000 290 -1.2495 1.00000 291 -1.2473 1.00000 292 -1.1907 1.00000 293 -1.1861 1.00000 294 -1.1808 1.00000 295 -1.1777 1.00000 296 -1.1556 1.00000 297 -1.1235 1.00000 298 -1.0223 1.00000 299 -1.0108 1.00000 300 -0.9907 1.00000 301 -0.9726 1.00000 302 -0.9592 1.00000 303 -0.9565 1.00000 304 -0.9294 1.00000 305 -0.9111 1.00000 306 -0.8904 1.00000 307 -0.8556 1.00000 308 -0.8445 1.00000 309 -0.8241 1.00000 310 -0.7835 1.00000 311 -0.7711 1.00000 312 -0.7702 1.00000 313 -0.7481 1.00000 314 -0.7221 1.00000 315 -0.7036 1.00000 316 -0.7007 1.00000 317 -0.6526 1.00000 318 -0.6491 1.00000 319 -0.6451 1.00000 320 -0.6401 1.00000 321 -0.5921 1.00000 322 -0.5857 1.00000 323 -0.5539 1.00000 324 -0.5446 1.00000 325 -0.5287 1.00000 326 -0.5209 1.00000 327 -0.5170 1.00000 328 -0.5111 1.00000 329 -0.5007 1.00001 330 -0.4724 1.00033 331 -0.4674 1.00054 332 -0.4627 1.00084 333 -0.4609 1.00099 334 -0.4405 1.00517 335 -0.4361 1.00705 336 -0.3919 1.03463 337 -0.3478 0.72239 338 -0.3266 0.37408 339 -0.3153 0.20477 340 -0.3099 0.13865 341 -0.2675 -0.03391 342 -0.2602 -0.02860 343 -0.2570 -0.02570 344 -0.2543 -0.02325 345 -0.2468 -0.01658 346 -0.2404 -0.01171 347 -0.2284 -0.00542 348 -0.2251 -0.00429 349 -0.0982 -0.00000 350 -0.0760 -0.00000 351 -0.0615 -0.00000 352 -0.0390 -0.00000 353 -0.0253 -0.00000 354 -0.0108 -0.00000 355 0.0016 -0.00000 356 0.0038 -0.00000 357 0.2078 -0.00000 358 0.3209 -0.00000 359 0.3321 -0.00000 360 0.3346 -0.00000 361 0.4375 -0.00000 362 0.4871 -0.00000 363 0.5042 -0.00000 364 0.5147 -0.00000 365 0.6147 -0.00000 366 1.1521 0.00000 367 1.2665 0.00000 368 1.2698 0.00000 369 1.3387 0.00000 370 1.4467 0.00000 371 1.5430 0.00000 372 1.6025 0.00000 373 1.6362 0.00000 374 1.6387 0.00000 375 1.7290 0.00000 376 1.8576 0.00000 377 1.9575 0.00000 378 1.9630 0.00000 379 2.1354 0.00000 380 2.1441 0.00000 381 2.2317 0.00000 382 2.6283 0.00000 383 2.6442 0.00000 384 2.6638 0.00000 385 2.6961 0.00000 386 2.8358 0.00000 387 2.9752 0.00000 388 3.1827 0.00000 389 3.1853 0.00000 390 3.2173 0.00000 391 3.2480 0.00000 392 3.6472 0.00000 393 3.7069 0.00000 394 3.7766 0.00000 395 3.8291 0.00000 396 3.9257 0.00000 397 3.9594 0.00000 398 3.9889 0.00000 399 4.1028 0.00000 400 4.1364 0.00000 401 4.5615 0.00000 402 4.8980 0.00000 403 4.9179 0.00000 404 4.9500 0.00000 405 5.0799 0.00000 406 5.1215 0.00000 407 5.1710 0.00000 408 5.2567 0.00000 409 5.3059 0.00000 410 5.3378 0.00000 411 5.3623 0.00000 412 5.4272 0.00000 413 5.5881 0.00000 414 5.6207 0.00000 415 5.6546 0.00000 416 5.7076 0.00000 417 5.7838 0.00000 418 5.8189 0.00000 419 5.8436 0.00000 420 5.8522 0.00000 421 5.8586 0.00000 422 5.8740 0.00000 423 5.8949 0.00000 424 5.9359 0.00000 425 5.9833 0.00000 426 6.0457 0.00000 427 6.1718 0.00000 428 6.2741 0.00000 429 6.3336 0.00000 430 6.3895 0.00000 431 6.4651 0.00000 432 6.5461 0.00000 433 6.5854 0.00000 434 6.5999 0.00000 435 6.6409 0.00000 436 6.6528 0.00000 437 6.6658 0.00000 438 6.7096 0.00000 439 6.7584 0.00000 440 6.7807 0.00000 441 6.7939 0.00000 442 6.8931 0.00000 443 6.9818 0.00000 444 7.0905 0.00000 445 7.1318 0.00000 446 7.1886 0.00000 447 7.2762 0.00000 448 7.4254 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1008 1.00000 2 -22.4100 1.00000 3 -21.6941 1.00000 4 -20.2449 1.00000 5 -10.4982 1.00000 6 -10.2176 1.00000 7 -9.7260 1.00000 8 -9.2577 1.00000 9 -9.2551 1.00000 10 -9.2460 1.00000 11 -7.9600 1.00000 12 -7.9178 1.00000 13 -7.9131 1.00000 14 -7.7307 1.00000 15 -7.5621 1.00000 16 -7.5532 1.00000 17 -7.5471 1.00000 18 -7.1270 1.00000 19 -7.0856 1.00000 20 -7.0819 1.00000 21 -7.0778 1.00000 22 -7.0722 1.00000 23 -7.0650 1.00000 24 -6.9643 1.00000 25 -6.7972 1.00000 26 -6.7953 1.00000 27 -6.7877 1.00000 28 -6.7795 1.00000 29 -6.7733 1.00000 30 -6.7562 1.00000 31 -6.7210 1.00000 32 -6.7156 1.00000 33 -6.7141 1.00000 34 -6.7118 1.00000 35 -6.7088 1.00000 36 -6.7029 1.00000 37 -6.5797 1.00000 38 -6.5756 1.00000 39 -6.5722 1.00000 40 -6.5681 1.00000 41 -6.5620 1.00000 42 -6.5530 1.00000 43 -6.5194 1.00000 44 -6.5163 1.00000 45 -6.5074 1.00000 46 -6.2772 1.00000 47 -6.2756 1.00000 48 -6.2702 1.00000 49 -6.2681 1.00000 50 -6.2618 1.00000 51 -6.2553 1.00000 52 -6.1617 1.00000 53 -6.1420 1.00000 54 -6.1359 1.00000 55 -6.1248 1.00000 56 -6.0792 1.00000 57 -6.0783 1.00000 58 -6.0761 1.00000 59 -6.0748 1.00000 60 -6.0734 1.00000 61 -6.0224 1.00000 62 -5.9901 1.00000 63 -5.8311 1.00000 64 -5.8009 1.00000 65 -5.7880 1.00000 66 -5.7757 1.00000 67 -5.7705 1.00000 68 -5.7680 1.00000 69 -5.7672 1.00000 70 -5.7625 1.00000 71 -5.7599 1.00000 72 -5.7422 1.00000 73 -5.7249 1.00000 74 -5.7213 1.00000 75 -5.6810 1.00000 76 -5.6434 1.00000 77 -5.6413 1.00000 78 -5.6365 1.00000 79 -5.6177 1.00000 80 -5.6149 1.00000 81 -5.6083 1.00000 82 -5.5111 1.00000 83 -5.5082 1.00000 84 -5.4882 1.00000 85 -5.2982 1.00000 86 -5.2879 1.00000 87 -5.2809 1.00000 88 -5.2064 1.00000 89 -5.1638 1.00000 90 -5.1611 1.00000 91 -5.1580 1.00000 92 -5.1559 1.00000 93 -5.1547 1.00000 94 -5.1507 1.00000 95 -5.1429 1.00000 96 -5.1344 1.00000 97 -5.1268 1.00000 98 -5.0962 1.00000 99 -5.0084 1.00000 100 -5.0019 1.00000 101 -5.0000 1.00000 102 -4.9120 1.00000 103 -4.8868 1.00000 104 -4.8166 1.00000 105 -4.8108 1.00000 106 -4.8082 1.00000 107 -4.7966 1.00000 108 -4.7868 1.00000 109 -4.7804 1.00000 110 -4.7315 1.00000 111 -4.6501 1.00000 112 -4.6479 1.00000 113 -4.6280 1.00000 114 -4.5283 1.00000 115 -4.5233 1.00000 116 -4.5050 1.00000 117 -4.4294 1.00000 118 -4.4264 1.00000 119 -4.4240 1.00000 120 -4.4206 1.00000 121 -4.4187 1.00000 122 -4.4139 1.00000 123 -4.4134 1.00000 124 -4.4104 1.00000 125 -4.4049 1.00000 126 -4.4018 1.00000 127 -4.4007 1.00000 128 -4.3717 1.00000 129 -4.2259 1.00000 130 -4.1418 1.00000 131 -4.1201 1.00000 132 -4.1147 1.00000 133 -4.0976 1.00000 134 -4.0957 1.00000 135 -4.0879 1.00000 136 -4.0829 1.00000 137 -4.0762 1.00000 138 -4.0592 1.00000 139 -4.0467 1.00000 140 -4.0234 1.00000 141 -3.9506 1.00000 142 -3.9464 1.00000 143 -3.9374 1.00000 144 -3.9343 1.00000 145 -3.9275 1.00000 146 -3.9254 1.00000 147 -3.8565 1.00000 148 -3.8515 1.00000 149 -3.8484 1.00000 150 -3.8470 1.00000 151 -3.8457 1.00000 152 -3.8440 1.00000 153 -3.8352 1.00000 154 -3.8215 1.00000 155 -3.8133 1.00000 156 -3.7820 1.00000 157 -3.7719 1.00000 158 -3.7670 1.00000 159 -3.7658 1.00000 160 -3.7510 1.00000 161 -3.7446 1.00000 162 -3.7067 1.00000 163 -3.6953 1.00000 164 -3.6819 1.00000 165 -3.6237 1.00000 166 -3.6212 1.00000 167 -3.5835 1.00000 168 -3.5642 1.00000 169 -3.5605 1.00000 170 -3.5566 1.00000 171 -3.5552 1.00000 172 -3.5493 1.00000 173 -3.5457 1.00000 174 -3.5428 1.00000 175 -3.5387 1.00000 176 -3.5316 1.00000 177 -3.5180 1.00000 178 -3.5147 1.00000 179 -3.5007 1.00000 180 -3.4627 1.00000 181 -3.4596 1.00000 182 -3.4573 1.00000 183 -3.4102 1.00000 184 -3.4045 1.00000 185 -3.3922 1.00000 186 -3.3789 1.00000 187 -3.3763 1.00000 188 -3.3619 1.00000 189 -3.3212 1.00000 190 -3.3152 1.00000 191 -3.2509 1.00000 192 -3.2433 1.00000 193 -3.2227 1.00000 194 -3.2171 1.00000 195 -3.2065 1.00000 196 -3.1299 1.00000 197 -3.1199 1.00000 198 -3.1170 1.00000 199 -3.1116 1.00000 200 -3.1040 1.00000 201 -3.0962 1.00000 202 -3.0835 1.00000 203 -3.0476 1.00000 204 -3.0359 1.00000 205 -3.0123 1.00000 206 -2.9647 1.00000 207 -2.9449 1.00000 208 -2.9409 1.00000 209 -2.8481 1.00000 210 -2.8191 1.00000 211 -2.8144 1.00000 212 -2.6096 1.00000 213 -2.5686 1.00000 214 -2.5587 1.00000 215 -2.5453 1.00000 216 -2.4991 1.00000 217 -2.4923 1.00000 218 -2.4905 1.00000 219 -2.4839 1.00000 220 -2.4797 1.00000 221 -2.4747 1.00000 222 -2.4470 1.00000 223 -2.4406 1.00000 224 -2.4308 1.00000 225 -2.3930 1.00000 226 -2.3833 1.00000 227 -2.3707 1.00000 228 -2.3551 1.00000 229 -2.3458 1.00000 230 -2.3374 1.00000 231 -2.3284 1.00000 232 -2.3244 1.00000 233 -2.3169 1.00000 234 -2.3058 1.00000 235 -2.2982 1.00000 236 -2.2860 1.00000 237 -2.2812 1.00000 238 -2.2122 1.00000 239 -2.2052 1.00000 240 -2.1974 1.00000 241 -2.1888 1.00000 242 -2.1880 1.00000 243 -2.1846 1.00000 244 -2.1740 1.00000 245 -2.1602 1.00000 246 -2.1194 1.00000 247 -2.0627 1.00000 248 -2.0597 1.00000 249 -2.0514 1.00000 250 -2.0460 1.00000 251 -2.0433 1.00000 252 -2.0326 1.00000 253 -2.0217 1.00000 254 -1.9978 1.00000 255 -1.9927 1.00000 256 -1.9797 1.00000 257 -1.9730 1.00000 258 -1.9529 1.00000 259 -1.9482 1.00000 260 -1.9429 1.00000 261 -1.7536 1.00000 262 -1.7153 1.00000 263 -1.6975 1.00000 264 -1.6095 1.00000 265 -1.6038 1.00000 266 -1.5963 1.00000 267 -1.5866 1.00000 268 -1.5525 1.00000 269 -1.5441 1.00000 270 -1.5396 1.00000 271 -1.5365 1.00000 272 -1.5268 1.00000 273 -1.5093 1.00000 274 -1.4446 1.00000 275 -1.4383 1.00000 276 -1.4225 1.00000 277 -1.3378 1.00000 278 -1.3285 1.00000 279 -1.3218 1.00000 280 -1.3174 1.00000 281 -1.3128 1.00000 282 -1.3077 1.00000 283 -1.3041 1.00000 284 -1.2992 1.00000 285 -1.2719 1.00000 286 -1.2190 1.00000 287 -1.1975 1.00000 288 -1.1866 1.00000 289 -1.1752 1.00000 290 -1.1710 1.00000 291 -1.1642 1.00000 292 -1.1571 1.00000 293 -1.1470 1.00000 294 -1.1453 1.00000 295 -1.1427 1.00000 296 -1.1385 1.00000 297 -1.1201 1.00000 298 -1.1118 1.00000 299 -1.1100 1.00000 300 -1.1038 1.00000 301 -1.0622 1.00000 302 -1.0516 1.00000 303 -1.0204 1.00000 304 -0.9455 1.00000 305 -0.8790 1.00000 306 -0.8702 1.00000 307 -0.8607 1.00000 308 -0.8497 1.00000 309 -0.8459 1.00000 310 -0.7986 1.00000 311 -0.7588 1.00000 312 -0.7514 1.00000 313 -0.7428 1.00000 314 -0.6822 1.00000 315 -0.6709 1.00000 316 -0.6686 1.00000 317 -0.6644 1.00000 318 -0.6602 1.00000 319 -0.6413 1.00000 320 -0.6389 1.00000 321 -0.6306 1.00000 322 -0.6137 1.00000 323 -0.5776 1.00000 324 -0.5699 1.00000 325 -0.5657 1.00000 326 -0.5619 1.00000 327 -0.5548 1.00000 328 -0.5469 1.00000 329 -0.5383 1.00000 330 -0.5323 1.00000 331 -0.5212 1.00000 332 -0.5171 1.00000 333 -0.5146 1.00000 334 -0.5108 1.00000 335 -0.5077 1.00001 336 -0.4993 1.00002 337 -0.4956 1.00002 338 -0.4924 1.00004 339 -0.4901 1.00005 340 -0.4674 1.00054 341 -0.4594 1.00114 342 -0.4537 1.00186 343 -0.3448 0.67585 344 -0.2305 -0.00628 345 -0.2232 -0.00369 346 -0.2211 -0.00314 347 -0.2143 -0.00182 348 -0.2110 -0.00136 349 -0.1926 -0.00023 350 -0.1681 -0.00001 351 -0.1672 -0.00001 352 -0.1310 -0.00000 353 0.0992 -0.00000 354 0.1019 -0.00000 355 0.1165 -0.00000 356 0.1203 -0.00000 357 0.1212 -0.00000 358 0.1278 -0.00000 359 0.3239 -0.00000 360 0.3336 -0.00000 361 0.3427 -0.00000 362 0.3463 -0.00000 363 0.3503 -0.00000 364 0.3514 -0.00000 365 0.4595 -0.00000 366 0.4772 -0.00000 367 0.5469 -0.00000 368 0.8659 -0.00000 369 0.8845 -0.00000 370 0.9918 -0.00000 371 1.3749 0.00000 372 1.3854 0.00000 373 1.3956 0.00000 374 1.4067 0.00000 375 1.4104 0.00000 376 1.5610 0.00000 377 2.1673 0.00000 378 2.4252 0.00000 379 2.4362 0.00000 380 2.4832 0.00000 381 2.5615 0.00000 382 2.5943 0.00000 383 2.7229 0.00000 384 2.9529 0.00000 385 2.9567 0.00000 386 2.9589 0.00000 387 3.4227 0.00000 388 3.4273 0.00000 389 3.4353 0.00000 390 3.6492 0.00000 391 3.6599 0.00000 392 3.6790 0.00000 393 3.6999 0.00000 394 3.7074 0.00000 395 3.8421 0.00000 396 3.8882 0.00000 397 3.8975 0.00000 398 3.9090 0.00000 399 4.2990 0.00000 400 4.3079 0.00000 401 4.3187 0.00000 402 4.5485 0.00000 403 4.5781 0.00000 404 4.6043 0.00000 405 4.6214 0.00000 406 4.8221 0.00000 407 5.0024 0.00000 408 5.1564 0.00000 409 5.2562 0.00000 410 5.2968 0.00000 411 5.3925 0.00000 412 5.5410 0.00000 413 5.6500 0.00000 414 5.6654 0.00000 415 5.6923 0.00000 416 5.7230 0.00000 417 5.7716 0.00000 418 5.7972 0.00000 419 5.8670 0.00000 420 5.8948 0.00000 421 5.9420 0.00000 422 6.0525 0.00000 423 6.1063 0.00000 424 6.1689 0.00000 425 6.2723 0.00000 426 6.3027 0.00000 427 6.3297 0.00000 428 6.3639 0.00000 429 6.3770 0.00000 430 6.4091 0.00000 431 6.4358 0.00000 432 6.4739 0.00000 433 6.4917 0.00000 434 6.5012 0.00000 435 6.5348 0.00000 436 6.5777 0.00000 437 6.6595 0.00000 438 6.7018 0.00000 439 6.8195 0.00000 440 6.8561 0.00000 441 6.8802 0.00000 442 6.9626 0.00000 443 7.3944 0.00000 444 7.4913 0.00000 445 7.6353 0.00000 446 7.7371 0.00000 447 7.7761 0.00000 448 7.9070 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 -6.748 0.000 -0.001 -0.012 0.000 -6.843 0.000 -0.001 0.000 -6.634 -0.000 0.001 -0.012 0.000 -6.733 -0.000 -0.001 -0.000 -6.625 0.000 0.001 -0.001 -0.000 -6.724 -0.012 0.001 0.000 -6.636 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.748 0.000 -0.012 0.001 -6.843 0.000 -0.001 -0.012 0.000 -6.922 0.000 -0.001 0.000 -6.733 -0.000 0.001 -0.012 0.000 -6.815 -0.000 -0.001 -0.000 -6.724 0.000 0.001 -0.001 -0.000 -6.806 -0.012 0.001 0.000 -6.734 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.843 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.748 0.000 -0.001 -0.012 0.000 -6.843 0.000 -0.001 0.000 -6.634 -0.000 0.001 -0.012 0.000 -6.733 -0.000 -0.001 -0.000 -6.625 0.000 0.001 -0.001 -0.000 -6.724 -0.012 0.001 0.000 -6.636 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.748 0.000 -0.012 0.001 -6.843 0.000 -0.001 -0.012 0.000 -6.922 0.000 -0.001 0.000 -6.733 -0.000 0.001 -0.012 0.000 -6.815 -0.000 -0.001 -0.000 -6.724 0.000 0.001 -0.001 -0.000 -6.806 -0.012 0.001 0.000 -6.734 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.843 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.211 0.005 -0.005 -0.247 0.003 -2.170 -0.004 0.003 0.056 -0.002 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.052 -0.002 0.010 -0.244 -0.004 -2.272 0.002 -0.007 0.063 -0.000 0.000 -0.280 0.001 0.000 0.017 -0.005 -0.002 4.439 -0.003 0.005 0.003 0.002 -2.855 0.002 -0.003 0.831 -0.134 -0.000 -0.346 0.001 -0.000 -0.247 0.010 -0.003 4.033 0.007 0.064 -0.007 0.002 -2.259 -0.005 -0.000 -0.001 -0.000 0.000 -0.280 0.000 0.003 -0.244 0.005 0.007 3.212 -0.002 0.054 -0.003 -0.005 -2.172 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.170 -0.004 0.003 0.064 -0.002 2.765 0.003 -0.002 0.074 0.002 0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.272 0.002 -0.007 0.054 0.003 2.318 -0.001 0.005 0.075 0.000 -0.000 0.266 -0.001 -0.000 -0.018 0.003 0.002 -2.855 0.002 -0.003 -0.002 -0.001 3.050 -0.001 0.002 -0.717 0.092 0.000 0.399 -0.000 -0.000 0.056 -0.007 0.002 -2.259 -0.005 0.074 0.005 -0.001 2.309 0.003 0.001 0.000 0.000 -0.000 0.266 -0.000 -0.002 0.063 -0.003 -0.005 -2.172 0.002 0.075 0.002 0.003 2.766 -0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.000 0.831 -0.000 -0.001 0.000 0.000 -0.717 0.001 -0.000 2.341 -0.478 -0.000 0.197 0.000 0.000 -0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.478 0.121 -0.000 -0.071 0.000 0.000 0.000 -0.280 -0.000 -0.000 -0.052 -0.000 0.266 0.000 0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015 0.000 0.001 -0.346 0.000 -0.001 -0.000 -0.001 0.399 -0.000 0.000 0.197 -0.071 0.000 0.159 -0.000 -0.000 -0.052 0.000 0.001 -0.280 0.000 0.052 -0.000 -0.000 0.266 -0.000 0.000 0.000 0.000 -0.000 0.282 0.000 -0.000 0.017 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 0.000 0.000 -0.015 -0.000 0.000 0.001 -0.000 -0.000 0.009 -0.000 0.000 0.000 0.000 -0.021 0.000 -0.000 -0.017 0.006 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.017 -0.000 -0.003 -0.000 0.000 -0.018 -0.000 -0.000 -0.000 0.000 0.000 -0.015 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67384 E6 (eV) : -19.9050 E8 (eV) : -17.7689 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385568.41529384796.36450************ -197.75456 343.99700 160.60467 Hartree395702.87670395107.32297************ -75.90696 228.49718 187.33664 E(xc) -2991.47551 -2992.21518 -3010.84803 -0.50745 0.44552 -0.18101 Local ************************799226.99964 246.35689 -565.11147 -358.31318 n-local 311.87642 310.47624 249.27849 -0.30948 0.55962 -0.87071 augment 3336.14123 3337.39169 3448.96468 1.36430 -0.90850 0.65899 Kinetic 9857.31105 9863.86127 10169.28883 27.46100 -7.92523 11.84168 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64399 -39.57936 -26.57108 -0.00035 -0.01899 -0.03426 ------------------------------------------------------------------------------------- Total -63.42690 -64.21386 8.15715 0.70339 -0.46485 1.04283 in kB -32.85875 -33.26644 4.22587 0.36439 -0.24082 0.54024 external pressure = -20.63 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 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.376E+00 -.159E+00 0.287E+04 0.381E+00 0.162E+00 -.287E+04 -.130E-01 0.476E-02 -.115E+01 0.158E-03 -.450E-03 -.137E-02 -.115E+00 -.675E-01 0.287E+04 0.112E+00 0.778E-01 -.287E+04 0.105E-02 -.145E-01 -.114E+01 -.669E-04 0.419E-03 -.174E-02 -.479E+00 -.551E+00 0.287E+04 0.472E+00 0.551E+00 -.287E+04 0.118E-01 0.805E-02 -.115E+01 -.216E-03 -.681E-03 -.176E-02 -.158E+00 -.480E+00 0.287E+04 0.156E+00 0.485E+00 -.287E+04 -.362E-03 -.142E-02 -.120E+01 -.896E-03 0.819E-03 -.116E-02 -.327E+00 -.230E-01 0.287E+04 0.323E+00 0.297E-02 -.287E+04 -.599E-02 0.173E-01 -.116E+01 -.398E-03 -.729E-03 -.762E-03 -.796E+00 -.170E+00 0.287E+04 0.736E+00 0.147E+00 -.287E+04 0.392E-01 0.182E-01 -.120E+01 -.801E-03 -.686E-04 -.229E-03 -.777E+00 -.435E-01 0.287E+04 0.773E+00 0.440E-01 -.287E+04 0.224E-02 -.137E-02 -.120E+01 -.266E-03 -.133E-02 -.774E-03 0.103E+00 -.134E+00 0.287E+04 -.121E+00 0.151E+00 -.287E+04 0.907E-02 -.164E-01 -.117E+01 -.545E-03 0.266E-03 -.957E-03 0.115E+00 0.309E+00 0.287E+04 -.117E+00 -.261E+00 -.287E+04 -.102E-02 -.276E-01 -.120E+01 0.632E-04 0.106E-02 -.467E-03 0.387E+00 0.246E+00 0.287E+04 -.376E+00 -.217E+00 -.287E+04 -.172E-01 -.137E-01 -.118E+01 0.290E-03 0.228E-03 -.991E-03 0.153E+00 0.383E+00 0.287E+04 -.154E+00 -.377E+00 -.287E+04 -.252E-03 -.136E-02 -.122E+01 0.898E-03 0.660E-03 -.116E-02 0.461E+00 -.200E+00 0.287E+04 -.480E+00 0.215E+00 -.287E+04 0.198E-01 -.203E-02 -.118E+01 -.232E-03 -.362E-04 -.135E-02 0.734E-01 0.378E+00 0.287E+04 -.338E-01 -.397E+00 -.287E+04 -.240E-01 0.122E-01 -.119E+01 0.679E-03 0.266E-03 -.495E-03 0.294E+00 0.770E-01 0.287E+04 -.293E+00 -.936E-01 -.287E+04 0.730E-02 0.168E-01 -.117E+01 0.348E-03 -.794E-03 -.124E-02 0.605E+00 0.384E+00 0.287E+04 -.579E+00 -.379E+00 -.287E+04 -.197E-01 -.101E-01 -.118E+01 0.667E-03 0.631E-03 -.127E-02 0.805E+00 0.146E+00 0.287E+04 -.805E+00 -.141E+00 -.287E+04 -.352E-02 -.272E-02 -.110E+01 0.316E-03 -.266E-03 -.116E-02 0.532E+00 0.189E-01 0.105E+04 -.537E+00 -.360E-01 -.105E+04 -.840E-03 -.851E-02 -.255E+00 0.110E-02 -.320E-04 -.356E-02 -.187E+01 -.601E+00 0.105E+04 0.190E+01 0.607E+00 -.105E+04 -.667E-02 0.624E-03 -.240E+00 0.949E-04 -.157E-02 -.350E-02 -.182E+01 -.134E+01 0.105E+04 0.181E+01 0.135E+01 -.105E+04 0.826E-02 -.164E-01 -.195E+00 0.375E-03 -.500E-03 -.412E-02 0.223E+01 0.437E+00 0.105E+04 -.223E+01 -.448E+00 -.105E+04 0.408E-01 -.309E-01 -.113E+00 -.221E-03 -.323E-03 -.338E-02 0.427E+00 0.192E+01 0.105E+04 -.458E+00 -.190E+01 -.105E+04 0.132E-01 -.244E-01 -.250E+00 0.910E-03 0.771E-03 -.408E-02 0.313E+01 0.173E+01 0.105E+04 -.313E+01 -.170E+01 -.105E+04 -.141E-01 0.185E-01 -.133E+00 -.334E-03 0.420E-03 -.384E-02 -.510E-01 -.389E+00 0.105E+04 0.675E-01 0.421E+00 -.105E+04 0.369E-02 -.322E-01 -.249E+00 -.125E-02 0.128E-02 -.389E-02 -.165E+01 -.374E+00 0.105E+04 0.172E+01 0.421E+00 -.105E+04 0.147E-01 -.715E-02 -.232E+00 -.122E-02 -.378E-03 -.333E-02 -.264E+01 -.999E+00 0.106E+04 0.263E+01 0.103E+01 -.106E+04 0.181E-01 -.148E-01 -.262E+00 0.449E-03 -.184E-02 -.425E-02 -.750E+00 -.308E+01 0.106E+04 0.756E+00 0.306E+01 -.106E+04 0.833E-02 0.127E-01 -.273E+00 -.108E-02 0.607E-03 -.417E-02 0.221E+01 -.472E+00 0.106E+04 -.223E+01 0.463E+00 -.106E+04 -.276E-01 -.224E-01 -.144E+00 -.323E-03 -.590E-03 -.417E-02 0.190E+01 -.724E-01 0.105E+04 -.191E+01 0.209E-01 -.105E+04 0.481E-02 -.256E-01 -.247E+00 -.393E-03 0.104E-02 -.352E-02 -.289E+01 0.199E+01 0.105E+04 0.288E+01 -.198E+01 -.105E+04 0.277E-01 -.387E-01 -.279E+00 0.326E-03 -.958E-03 -.364E-02 -.386E+00 0.143E+01 0.105E+04 0.379E+00 -.141E+01 -.105E+04 0.199E-01 -.104E-01 -.253E+00 0.147E-02 0.830E-03 -.368E-02 0.116E+01 0.231E+01 0.106E+04 -.123E+01 -.228E+01 -.106E+04 -.789E-03 -.918E-02 -.253E+00 0.123E-02 -.140E-03 -.422E-02 -.151E+00 -.124E+01 0.105E+04 0.165E+00 0.125E+01 -.105E+04 -.114E-01 -.149E-02 -.261E+00 -.113E-02 0.137E-02 -.353E-02 0.186E+01 0.119E+02 -.759E+03 -.208E+01 -.118E+02 0.759E+03 0.227E+00 -.119E+00 0.124E+00 -.105E-03 -.982E-04 -.393E-02 0.111E+02 -.116E+02 -.773E+03 -.111E+02 0.114E+02 0.772E+03 0.201E-02 0.184E+00 0.193E+00 -.775E-03 0.139E-03 -.371E-02 0.150E+02 0.765E+01 -.786E+03 -.148E+02 -.749E+01 0.786E+03 -.268E+00 -.163E+00 0.645E-01 -.809E-03 -.394E-04 -.396E-02 0.570E+01 -.465E+01 -.780E+03 -.568E+01 0.465E+01 0.779E+03 -.254E-01 -.217E-02 0.446E+00 0.543E-03 -.712E-03 -.402E-02 -.200E+01 0.135E+02 -.776E+03 0.205E+01 -.134E+02 0.775E+03 -.469E-01 -.296E-01 0.535E+00 0.150E-02 0.385E-03 -.430E-02 -.639E+00 -.606E-01 -.788E+03 0.654E+00 0.600E-01 0.788E+03 -.920E-02 0.789E-02 0.468E+00 0.120E-02 -.152E-03 -.406E-02 0.407E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.347E-02 -.361E-02 0.444E+00 -.527E-03 0.114E-02 -.403E-02 0.470E+01 -.452E+01 -.781E+03 -.466E+01 0.451E+01 0.781E+03 -.449E-01 0.990E-02 0.533E+00 0.787E-03 0.387E-03 -.430E-02 -.106E+02 -.691E+01 -.779E+03 0.105E+02 0.691E+01 0.779E+03 0.101E-01 -.467E-02 0.455E+00 0.737E-03 -.160E-02 -.425E-02 -.125E+02 0.819E+01 -.757E+03 0.124E+02 -.825E+01 0.756E+03 0.246E-02 0.648E-01 0.546E+00 0.103E-02 -.121E-02 -.453E-02 -.616E+01 -.117E+02 -.751E+03 0.614E+01 0.117E+02 0.751E+03 0.190E-01 -.986E-02 0.420E+00 -.504E-03 -.739E-03 -.384E-02 -.349E+01 0.359E+01 -.778E+03 0.352E+01 -.362E+01 0.778E+03 -.342E-01 0.304E-01 0.537E+00 -.115E-03 -.112E-02 -.456E-02 -.512E+01 -.803E+01 -.784E+03 0.512E+01 0.801E+01 0.784E+03 -.920E-02 0.237E-01 0.458E+00 -.709E-03 0.767E-03 -.407E-02 0.180E+01 0.131E+01 -.783E+03 -.183E+01 -.127E+01 0.783E+03 0.353E-01 -.352E-01 0.527E+00 -.143E-02 0.108E-02 -.445E-02 0.101E+01 -.127E+02 -.774E+03 -.108E+01 0.127E+02 0.774E+03 0.623E-01 -.130E-01 0.550E+00 -.128E-02 0.130E-02 -.431E-02 -.395E+01 0.398E+01 -.792E+03 0.394E+01 -.399E+01 0.791E+03 0.141E-01 0.942E-02 0.382E+00 0.465E-03 0.481E-03 -.495E-02 -.383E+02 0.204E+02 -.243E+04 0.388E+02 -.205E+02 0.243E+04 -.510E+00 0.570E-01 0.763E+00 -.257E-03 -.624E-03 -.154E-02 0.440E+01 0.776E+02 -.256E+04 -.420E+01 -.779E+02 0.256E+04 -.207E+00 0.360E+00 0.971E+00 0.153E-03 0.748E-03 -.140E-02 0.584E+02 0.188E+02 -.244E+04 -.585E+02 -.189E+02 0.244E+04 0.111E+00 0.104E+00 0.198E+01 -.360E-03 0.844E-04 -.138E-02 -.313E+02 0.520E+02 -.260E+04 0.313E+02 -.520E+02 0.260E+04 -.164E-02 0.198E-01 0.693E+00 0.620E-03 0.574E-04 -.210E-02 0.105E+02 -.812E+02 -.253E+04 -.103E+02 0.816E+02 0.253E+04 -.194E+00 -.408E+00 0.807E+00 -.954E-03 -.198E-03 -.144E-02 0.485E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.162E-01 0.141E-01 0.926E+00 -.123E-03 0.338E-03 -.221E-02 0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.145E+00 -.251E+00 0.731E+00 0.339E-03 -.246E-03 -.176E-02 0.147E+01 0.117E+02 -.263E+04 -.147E+01 -.117E+02 0.263E+04 -.712E-02 0.236E-01 0.940E+00 0.104E-02 0.836E-04 -.153E-02 0.320E+02 0.404E+02 -.260E+04 -.322E+02 -.408E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 -.606E-03 0.939E-03 -.175E-02 0.355E+02 0.666E+01 -.260E+04 -.359E+02 -.665E+01 0.259E+04 0.393E+00 -.201E-01 0.106E+01 0.309E-03 -.520E-03 -.208E-02 -.611E+01 0.163E+02 -.263E+04 0.611E+01 -.163E+02 0.263E+04 0.332E-02 -.515E-02 0.973E+00 -.165E-03 0.217E-03 -.242E-02 -.519E+02 0.984E+01 -.258E+04 0.520E+02 -.983E+01 0.258E+04 -.575E-01 -.697E-02 0.825E+00 0.328E-03 -.125E-02 -.204E-02 -.547E+01 0.267E+01 -.263E+04 0.546E+01 -.274E+01 0.263E+04 -.257E-02 0.696E-01 0.983E+00 0.100E-03 0.760E-03 -.123E-02 -.433E+02 -.550E+02 -.257E+04 0.433E+02 0.550E+02 0.257E+04 -.325E-02 0.263E-01 0.570E+00 -.462E-03 -.620E-03 -.121E-02 -.793E+00 -.311E+02 -.262E+04 0.821E+00 0.310E+02 0.262E+04 -.251E-01 0.288E-01 0.952E+00 -.102E-02 0.893E-03 -.167E-02 -.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.142E-02 0.976E+00 0.108E-02 -.671E-03 -.154E-02 -.443E+02 0.919E+02 -.269E+03 0.481E+02 -.992E+02 0.268E+03 -.364E+01 0.719E+01 0.165E+01 -.223E-05 -.736E-04 0.139E-03 -.455E+02 -.653E+02 -.245E+03 0.494E+02 0.714E+02 0.239E+03 -.364E+01 -.569E+01 0.472E+01 -.252E-04 -.271E-04 0.990E-04 -.359E+02 0.616E+00 -.315E+03 0.427E+02 -.175E+00 0.317E+03 -.695E+01 -.419E+00 -.198E+01 -.664E-04 -.237E-04 0.967E-04 0.564E+02 -.766E+02 -.326E+03 -.603E+02 0.837E+02 0.328E+03 0.387E+01 -.710E+01 -.169E+01 -.381E-04 -.658E-05 0.126E-03 0.785E+01 0.303E+02 -.167E+04 -.370E+02 -.238E+02 0.169E+04 0.285E+02 -.671E+01 -.259E+02 -.153E-03 -.208E-03 0.907E-03 0.139E+03 0.639E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.372E+02 0.584E+01 -.196E-03 -.631E-04 0.464E-03 -.325E+03 0.344E+02 -.145E+04 0.375E+03 -.377E+02 0.144E+04 -.490E+02 0.374E+01 0.605E+01 0.379E-03 -.217E-03 0.211E-02 0.133E+03 -.232E+03 -.143E+04 -.154E+03 0.269E+03 0.145E+04 0.215E+02 -.377E+02 -.211E+02 -.124E-03 0.287E-03 0.213E-02 0.101E+03 0.150E+03 -.146E+04 -.106E+03 -.160E+03 0.146E+04 0.467E+01 0.952E+01 -.134E+01 -.322E-04 -.310E-03 0.191E-02 ----------------------------------------------------------------------------------------------- -.116E+02 -.170E+00 0.343E+02 -.526E-12 -.171E-12 -.166E-10 0.116E+02 0.171E+00 -.341E+02 -.235E-03 -.646E-03 -.164E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08738 6.40134 29.04919 -0.007581 0.007306 -0.190831 9.70155 8.80165 29.04919 -0.001508 -0.003900 -0.193088 8.31575 6.40132 29.04929 0.005035 0.007281 -0.189076 6.92985 8.80166 29.04894 -0.002501 0.004290 -0.222074 12.47306 4.00082 29.04894 -0.009994 -0.003496 -0.181947 11.08701 1.60029 29.04872 -0.021076 -0.005561 -0.222370 9.70153 4.00092 29.04890 -0.002302 -0.002205 -0.219761 2.77209 1.60039 29.04895 -0.009830 0.000273 -0.185154 15.24503 8.80204 29.04892 -0.002992 0.022024 -0.215245 13.85913 6.40159 29.04905 -0.005087 0.014948 -0.183082 12.47331 8.80171 29.04887 0.000291 0.004968 -0.217255 5.54404 6.40151 29.04923 0.000816 0.013155 -0.182254 8.31603 1.60035 29.04881 0.016351 -0.006431 -0.221261 6.93008 4.00087 29.04918 0.009514 -0.000658 -0.183188 5.54421 1.60038 29.04903 0.007764 -0.005493 -0.183310 4.15815 4.00093 29.04872 -0.003364 0.002282 -0.203035 12.47307 7.20100 2.26624 -0.004572 -0.025594 0.151859 11.08753 4.80121 2.26616 0.015366 0.005984 0.144806 9.70152 7.20123 2.26689 0.002870 -0.009032 0.198402 2.77299 4.80025 2.26788 0.044759 -0.042512 0.267485 5.54365 0.00012 2.26614 -0.017308 -0.006703 0.146855 4.15772 2.40145 2.26755 -0.020197 0.042902 0.248263 2.77247 0.00017 2.26602 0.018944 0.000864 0.134891 1.38753 2.40119 2.26692 0.085056 0.040072 0.207610 8.31576 4.80132 2.26613 0.006757 0.011889 0.135130 6.93008 7.20127 2.26616 0.013514 -0.003370 0.141534 5.54296 4.80042 2.26750 -0.050591 -0.032246 0.225391 4.15803 7.20016 2.26671 -0.001826 -0.075697 0.173503 9.70176 2.40001 2.26608 0.022026 -0.026841 0.142268 8.31599 0.00043 2.26617 0.015080 0.009394 0.143126 6.92886 2.40094 2.26656 -0.061947 0.021630 0.166964 0.00027 0.00042 2.26607 0.000959 0.013414 0.129991 5.53422 3.19829 4.53464 0.004309 0.003350 0.031301 4.16022 5.58841 4.54061 0.002497 0.000524 0.038778 2.78526 3.20202 4.54844 -0.000493 0.000126 0.034756 12.47390 5.59692 4.52242 0.002278 -0.003758 0.048933 6.93596 0.79648 4.51598 -0.000910 0.005925 0.047861 11.09177 7.99621 4.52023 0.006327 0.006843 0.039484 4.15946 0.79117 4.51988 0.001065 0.008568 0.050477 13.86435 7.99720 4.51520 0.001889 0.000334 0.047679 9.70310 5.59339 4.52374 0.001045 -0.009412 0.038024 8.32230 3.18930 4.50996 -0.006568 0.000167 0.049870 6.93433 5.60020 4.51659 -0.004441 -0.008872 0.049541 11.09236 3.19321 4.51570 -0.001694 -0.001980 0.050580 8.31625 7.99599 4.52171 -0.008345 0.006288 0.039819 1.38623 0.79743 4.51519 -0.001037 0.003625 0.045238 5.54244 8.00004 4.51306 -0.003016 -0.001339 0.048899 9.70408 0.79464 4.52660 0.001774 0.004722 0.038606 6.95798 3.98625 6.78248 -0.009592 0.009659 0.010902 5.55715 1.56507 6.81291 -0.007614 0.017678 -0.000892 4.16030 3.98143 6.88341 0.009031 -0.004787 -0.130075 8.32351 1.58485 6.83336 0.000154 0.005390 -0.012048 5.55967 6.40873 6.81145 -0.005948 -0.024352 0.006388 15.24884 8.79112 6.82666 0.003442 0.007209 -0.022469 13.85169 6.40489 6.81965 0.007810 -0.013402 -0.011353 12.47926 8.78772 6.82377 -0.003577 -0.000120 -0.023665 2.76662 1.56626 6.81536 0.009611 0.017017 -0.003503 12.45509 3.99086 6.81955 0.017760 -0.002090 -0.012055 11.08974 1.58743 6.82611 -0.007202 -0.004028 -0.016406 9.70904 3.98802 6.82844 -0.008668 0.003255 -0.018355 9.70575 8.78241 6.82496 -0.004751 0.001230 -0.022513 8.32388 6.39106 6.83708 -0.007093 -0.008303 -0.000175 6.93333 8.78823 6.82318 0.001989 -0.002448 -0.024881 11.08745 6.39087 6.82751 -0.001414 -0.001325 -0.022874 7.21596 3.38289 9.61436 0.149982 -0.120920 -0.067886 7.21342 4.89104 9.24994 0.343745 0.439629 -0.589375 5.17909 4.13849 9.39187 -0.156844 0.024408 -0.099108 3.78368 4.90165 9.32154 -0.014547 -0.010343 0.042489 6.76999 4.23193 9.81903 -0.696381 -0.256999 -1.508760 4.21735 4.04871 9.11712 -0.190880 -0.011124 0.056897 8.47677 4.47116 11.73095 0.495519 0.463813 0.147250 6.43517 5.72547 12.51939 0.523062 -0.133690 -0.766212 7.04235 4.53541 11.91709 -0.484704 -0.383405 2.823687 ----------------------------------------------------------------------------------- total drift: -0.000347 0.000062 -0.000341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9836501578 eV energy without entropy= -454.9861149096 energy(sigma->0) = -454.98447174 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 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 7.797 6 0.376 0.216 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 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 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.367 0.277 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 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 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.223 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 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 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.615 0.352 2.116 66 1.155 0.642 0.355 2.152 67 1.138 0.715 0.335 2.188 68 1.166 0.622 0.349 2.137 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.155 0.621 0.000 0.776 73 0.526 0.690 0.113 1.329 -------------------------------------------------- tot 29.47 21.54 462.36 513.37 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): 5972.704 User time (sec): 4922.547 System time (sec): 1050.157 Elapsed time (sec): 5976.800 Maximum memory used (kb): 212752. Average memory used (kb): N/A Minor page faults: 235552 Major page faults: 0 Voluntary context switches: 3594