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 2024.10.15 19:25:01 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.80 23 2.80 26 2.80 5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.80 20 2.81 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.82 7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.80 29 2.81 18 2.81 8 0.167 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.82 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.81 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80 27 2.81 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.81 16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.81 22 2.81 20 2.81 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.81 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.80 1 2.80 7 2.81 19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.81 2 2.81 20 0.001 0.499 0.079- 36 2.75 22 2.76 24 2.76 27 2.76 34 2.76 28 2.77 35 2.77 18 2.77 17 2.78 16 2.81 5 2.81 10 2.82 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.80 2 2.80 11 2.80 22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.81 8 2.81 15 2.81 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.80 24 0.001 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.80 5 2.80 6 2.82 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.80 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 2.78 12 2.80 3 2.80 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 34 2.76 33 2.76 28 2.76 31 2.77 25 2.78 26 2.78 16 2.81 14 2.81 12 2.81 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 17 2.77 26 2.77 34 2.78 30 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.81 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.333 0.333 0.156- 35 2.75 22 2.76 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.76 43 2.77 36 2.77 40 2.78 28 2.78 47 2.78 53 2.78 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78 46 2.78 58 2.78 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.80 39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 37 2.76 48 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 27 2.76 25 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.77 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 41 2.77 36 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 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 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.61 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 53 2.80 50 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 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 2.78 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.79 58 2.79 36 2.79 53 2.79 51 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 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 46 2.79 35 2.79 50 2.79 39 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.80 57 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 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 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.80 41 2.80 38 2.80 65 0.477 0.353 0.330- 69 0.99 66 1.59 67 2.22 66 0.398 0.513 0.317- 69 1.01 65 1.59 67 2.23 49 2.61 67 0.251 0.432 0.323- 70 1.02 69 1.58 68 1.59 65 2.22 66 2.23 51 2.70 68 0.085 0.512 0.321- 70 0.98 67 1.59 51 2.65 69 0.387 0.439 0.333- 65 0.99 66 1.01 67 1.58 70 0.167 0.422 0.314- 68 0.98 67 1.02 71 0.530 0.470 0.405- 72 0.285 0.597 0.428- 73 0.407 0.465 0.419- 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666482290 0.666738110 0.999262080 0.416636290 0.916579520 0.999249530 0.416632480 0.666744380 0.999265270 0.166558470 0.916701980 0.999118430 0.916556290 0.416604290 0.999324940 0.916445940 0.166604740 0.999134310 0.666622900 0.416599290 0.999133760 0.166513250 0.166670190 0.999305150 0.916460580 0.916888410 0.999157670 0.916485630 0.666792320 0.999314930 0.666595610 0.916704960 0.999149910 0.166552570 0.666787240 0.999307000 0.666810540 0.166576870 0.999134120 0.416703760 0.416638920 0.999302460 0.416706070 0.166584380 0.999312460 0.166558380 0.416665860 0.999238680 0.750079940 0.749660630 0.078422880 0.750104800 0.500007740 0.078393220 0.500049690 0.749855080 0.078610970 0.000632300 0.499487670 0.078888400 0.499828510 0.999883370 0.078404150 0.249533070 0.250424810 0.078815090 0.250144680 0.999982730 0.078351850 0.000598430 0.250437360 0.078649440 0.499972400 0.500071800 0.078347590 0.250100820 0.749929450 0.078381080 0.249663620 0.499601850 0.078704700 0.000379940 0.749086900 0.078500450 0.750332790 0.249691080 0.078384680 0.750042290 0.000061200 0.078380880 0.499199820 0.250217540 0.078475090 0.999932180 0.000120680 0.078322400 0.332580260 0.333071620 0.156330450 0.084125970 0.582092270 0.156558620 0.084374930 0.333429170 0.156864860 0.833556100 0.582850130 0.155967040 0.583996350 0.082980380 0.155708240 0.583977990 0.832845550 0.155828200 0.333856310 0.082408550 0.155884400 0.833978460 0.832901250 0.155667800 0.583886850 0.582385730 0.155941670 0.584417250 0.332120800 0.155484010 0.333756900 0.583176550 0.155723840 0.834108540 0.332509140 0.155719110 0.333493190 0.832813530 0.155874030 0.083403250 0.083042550 0.155678340 0.083186780 0.833182920 0.155583800 0.833805520 0.082774240 0.156026280 0.419751920 0.415185090 0.233362890 0.419441550 0.163181130 0.234555510 0.167772030 0.414652880 0.236606750 0.668072010 0.165090450 0.235209820 0.167639340 0.667237030 0.234490710 0.917475580 0.915662240 0.234932930 0.915855940 0.666938590 0.234734400 0.667808860 0.915240090 0.234837140 0.167858110 0.163300510 0.234656430 0.915628140 0.415599230 0.234755490 0.917430320 0.165272090 0.234952230 0.667850720 0.415372720 0.235018860 0.417909560 0.914684090 0.234880850 0.417841130 0.665527660 0.235381300 0.167644830 0.915248160 0.234802730 0.667122880 0.665569600 0.234964810 0.477221850 0.352520810 0.330036320 0.397762610 0.512693390 0.316682530 0.250640980 0.431777180 0.322692850 0.085434240 0.512380760 0.320958420 0.386523300 0.439055600 0.333124460 0.166920900 0.422312380 0.314011010 0.529902950 0.469680040 0.405065320 0.285234460 0.596868100 0.427964450 0.406998990 0.465283880 0.418518910 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66648229 0.66673811 0.99926208 0.41663629 0.91657952 0.99924953 0.41663248 0.66674438 0.99926527 0.16655847 0.91670198 0.99911843 0.91655629 0.41660429 0.99932494 0.91644594 0.16660474 0.99913431 0.66662290 0.41659929 0.99913376 0.16651325 0.16667019 0.99930515 0.91646058 0.91688841 0.99915767 0.91648563 0.66679232 0.99931493 0.66659561 0.91670496 0.99914991 0.16655257 0.66678724 0.99930700 0.66681054 0.16657687 0.99913412 0.41670376 0.41663892 0.99930246 0.41670607 0.16658438 0.99931246 0.16655838 0.41666586 0.99923868 0.75007994 0.74966063 0.07842288 0.75010480 0.50000774 0.07839322 0.50004969 0.74985508 0.07861097 0.00063230 0.49948767 0.07888840 0.49982851 0.99988337 0.07840415 0.24953307 0.25042481 0.07881509 0.25014468 0.99998273 0.07835185 0.00059843 0.25043736 0.07864944 0.49997240 0.50007180 0.07834759 0.25010082 0.74992945 0.07838108 0.24966362 0.49960185 0.07870470 0.00037994 0.74908690 0.07850045 0.75033279 0.24969108 0.07838468 0.75004229 0.00006120 0.07838088 0.49919982 0.25021754 0.07847509 0.99993218 0.00012068 0.07832240 0.33258026 0.33307162 0.15633045 0.08412597 0.58209227 0.15655862 0.08437493 0.33342917 0.15686486 0.83355610 0.58285013 0.15596704 0.58399635 0.08298038 0.15570824 0.58397799 0.83284555 0.15582820 0.33385631 0.08240855 0.15588440 0.83397846 0.83290125 0.15566780 0.58388685 0.58238573 0.15594167 0.58441725 0.33212080 0.15548401 0.33375690 0.58317655 0.15572384 0.83410854 0.33250914 0.15571911 0.33349319 0.83281353 0.15587403 0.08340325 0.08304255 0.15567834 0.08318678 0.83318292 0.15558380 0.83380552 0.08277424 0.15602628 0.41975192 0.41518509 0.23336289 0.41944155 0.16318113 0.23455551 0.16777203 0.41465288 0.23660675 0.66807201 0.16509045 0.23520982 0.16763934 0.66723703 0.23449071 0.91747558 0.91566224 0.23493293 0.91585594 0.66693859 0.23473440 0.66780886 0.91524009 0.23483714 0.16785811 0.16330051 0.23465643 0.91562814 0.41559923 0.23475549 0.91743032 0.16527209 0.23495223 0.66785072 0.41537272 0.23501886 0.41790956 0.91468409 0.23488085 0.41784113 0.66552766 0.23538130 0.16764483 0.91524816 0.23480273 0.66712288 0.66556960 0.23496481 0.47722185 0.35252081 0.33003632 0.39776261 0.51269339 0.31668253 0.25064098 0.43177718 0.32269285 0.08543424 0.51238076 0.32095842 0.38652330 0.43905560 0.33312446 0.16692090 0.42231238 0.31401101 0.52990295 0.46968004 0.40506532 0.28523446 0.59686810 0.42796445 0.40699899 0.46528388 0.41851891 position of ions in cartesian coordinates (Angst): 11.08525188 6.40171067 29.03097166 9.70021762 8.80057222 29.03060705 8.31522678 6.40177087 29.03106433 6.92830869 8.80174802 29.02679828 12.47119298 4.00004153 29.03279789 11.08410954 1.59966158 29.02725963 9.70017876 3.99999352 29.02724365 2.77004362 1.60029000 29.03222294 15.24343186 8.80353804 29.02793829 13.85731442 6.40223117 29.03250708 12.47218698 8.80177664 29.02771285 5.54285341 6.40218239 29.03227669 8.31627233 1.59939399 29.02725411 6.92956994 4.00037403 29.03214479 5.54343071 1.59946610 29.03243532 4.15638246 4.00063269 29.03029183 12.47176751 7.19789431 2.27837366 11.08810481 4.80084284 2.27751197 9.70078505 7.19976133 2.28383813 2.77589517 4.79584937 2.29189814 11.08435217 9.60041722 2.27782951 4.15476561 2.40446309 2.28976831 8.31668332 9.60137123 2.27631007 1.39492172 2.40458359 2.28495578 8.31526702 4.80145792 2.27618631 6.93003919 7.20047540 2.27715927 5.53751346 4.79694567 2.28656121 4.15673813 7.19238562 2.28062726 9.70301463 2.39741816 2.27726386 8.31598312 0.00058761 2.27715346 6.92164691 2.40247298 2.27989049 11.08681707 0.00115871 2.27545448 5.53364996 3.19799950 4.54177633 4.15949561 5.58898050 4.54840522 2.78380434 3.20143253 4.55730223 12.47255368 5.59625712 4.53121839 6.93470672 0.79673919 4.52369963 11.09134324 7.99659741 4.52718476 4.15825920 0.79124875 4.52881750 13.86338222 7.99713221 4.52252475 9.70192129 5.59179816 4.53048133 8.32047066 3.18887017 4.51718521 6.93313942 5.59939125 4.52415285 11.09092576 3.19259883 4.52401543 8.31406581 7.99628996 4.52851623 1.38502572 0.79733612 4.52283096 5.54099137 7.99983668 4.52008435 9.70317328 0.79475993 4.53293946 6.95530535 3.98641502 6.77975436 5.55489296 1.56678967 6.81440285 4.15867923 3.98130499 6.87399631 8.32201822 1.58512207 6.83341213 5.55739571 6.40650106 6.81252025 15.24788785 8.79176492 6.82536781 13.85114395 6.40363558 6.81960003 12.47751773 8.78771163 6.82258488 2.76627429 1.56793590 6.81733482 12.45533118 3.99039140 6.82021275 11.08763578 1.58686610 6.82592852 9.70699205 3.98821656 6.82786428 9.70382702 8.78237318 6.82385476 8.32188213 6.39008849 6.83839404 6.93229388 8.78778912 6.82158518 11.08587646 6.39049117 6.82629400 7.24509241 3.38474162 9.58835049 7.25204445 4.92264458 9.20039070 5.17236669 4.14572459 9.37500499 3.78755800 4.91964285 9.32461561 6.71922794 4.21560861 9.67806840 4.19170289 4.05484796 9.12277661 8.47862883 4.50965031 11.76812376 6.47107440 5.73085118 12.43339867 7.09163503 4.46744041 12.15898297 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4215570E+04 (-0.2538087E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.743209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003500 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868022 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399725.34909162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61112841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00205039 eigenvalues EBANDS = 2458.17940663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.57020428 eV energy without entropy = 4215.56815389 energy(sigma->0) = 4215.56952082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4321437E+04 (-0.3925579E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.743209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003500 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868022 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399725.34909162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61112841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00264184 eigenvalues EBANDS = -1863.25332484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.86721942 eV energy without entropy = -105.86457758 energy(sigma->0) = -105.86633881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3214777E+03 (-0.3006303E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.743209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003500 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868022 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399725.34909162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61112841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01392979 eigenvalues EBANDS = -2184.74757460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.34489755 eV energy without entropy = -427.35882734 energy(sigma->0) = -427.34954082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8459550E+01 (-0.8363566E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.743209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003500 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868022 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399725.34909162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61112841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01488055 eigenvalues EBANDS = -2193.20807538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.80444757 eV energy without entropy = -435.81932812 energy(sigma->0) = -435.80940775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.2873886E+00 (-0.2867335E+00) number of electron 674.0000014 magnetization 69.8788793 augmentation part 188.3688945 magnetization 53.6163121 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.743209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10028E+02 rms(broyden)= 0.10027E+02 rms(prec ) = 0.10102E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868022 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399725.34909162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61112841 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01480752 eigenvalues EBANDS = -2193.49539092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.09183613 eV energy without entropy = -436.10664366 energy(sigma->0) = -436.09677198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4959222E+02 (-0.1102871E+02) number of electron 674.0000015 magnetization 66.9354708 augmentation part 199.2680301 magnetization 49.4659930 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.704382 electrons x Angstroem Tr[quadrupol] -14388.370832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014515 eV added-field ion interaction 14.843843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70923E+01 rms(broyden)= 0.70918E+01 rms(prec ) = 0.74690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 0.9581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.48150768 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -398868.28709826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.72739418 PAW double counting = 52132.11758828 -50424.11478566 entropy T*S EENTRO = 0.00445464 eigenvalues EBANDS = -2931.05477945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.49961205 eV energy without entropy = -386.50406669 energy(sigma->0) = -386.50109693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.2956097E+03 (-0.3090127E+02) number of electron 674.0000013 magnetization 65.2430037 augmentation part 184.8863335 magnetization 45.3794533 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -5.304544 electrons x Angstroem Tr[quadrupol] -14409.371919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.823198 eV added-field ion interaction -127.612533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13075E+02 rms(broyden)= 0.13075E+02 rms(prec ) = 0.17045E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 1.1584 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.21644792 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399775.38125346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.04115299 PAW double counting = 56538.05065627 -54867.14618295 entropy T*S EENTRO = -0.00507646 eigenvalues EBANDS = -2129.51120256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -682.10935170 eV energy without entropy = -682.10427524 energy(sigma->0) = -682.10765955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) : 0.1677485E+03 (-0.1153950E+02) number of electron 674.0000015 magnetization 62.6749690 augmentation part 196.7306541 magnetization 50.0247311 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 3.211611 electrons x Angstroem Tr[quadrupol] -14409.542095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.301755 eV added-field ion interaction 96.426967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92360E+01 rms(broyden)= 0.92357E+01 rms(prec ) = 0.10903E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 1.4989 0.3686 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.77739166 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399440.63583703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.35255060 PAW double counting = 58723.10922864 -57078.52372377 entropy T*S EENTRO = -0.02433959 eigenvalues EBANDS = -2495.04225823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -514.36088116 eV energy without entropy = -514.33654158 energy(sigma->0) = -514.35276797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.1195807E+03 (-0.6825992E+01) number of electron 674.0000014 magnetization 60.4513951 augmentation part 202.0589275 magnetization 47.9361464 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.479282 electrons x Angstroem Tr[quadrupol] -14386.907382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006720 eV added-field ion interaction 12.960196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47047E+01 rms(broyden)= 0.47045E+01 rms(prec ) = 0.57833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7295 1.7952 0.5736 0.4191 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.60565592 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -398815.37910781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.29793747 PAW double counting = 61307.78437902 -59690.89146337 entropy T*S EENTRO = 0.00186298 eigenvalues EBANDS = -2893.82550484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.78013409 eV energy without entropy = -394.78199707 energy(sigma->0) = -394.78075508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.6717493E+01 (-0.3810507E+01) number of electron 674.0000014 magnetization 58.8077313 augmentation part 200.7122211 magnetization 44.3238158 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.225036 electrons x Angstroem Tr[quadrupol] -14398.019392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043904 eV added-field ion interaction -44.091190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41787E+01 rms(broyden)= 0.41781E+01 rms(prec ) = 0.57062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 1.9629 0.6948 0.3636 0.3636 0.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.51708553 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399165.85263170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.93627861 PAW double counting = 61677.15494636 -60052.78737299 entropy T*S EENTRO = -0.01048295 eigenvalues EBANDS = -2488.64657056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.06264115 eV energy without entropy = -388.05215820 energy(sigma->0) = -388.05914684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.1134689E+02 (-0.2209019E+01) number of electron 674.0000015 magnetization 56.7964257 augmentation part 200.3174175 magnetization 41.7138538 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.892422 electrons x Angstroem Tr[quadrupol] -14407.459806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023300 eV added-field ion interaction 34.782485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50566E+01 rms(broyden)= 0.50562E+01 rms(prec ) = 0.68454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 2.2813 0.8021 0.4124 0.4124 0.1429 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.41136545 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399334.69099118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80948556 PAW double counting = 62128.89892015 -60505.96003484 entropy T*S EENTRO = 0.01101245 eigenvalues EBANDS = -2410.51539217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.40952803 eV energy without entropy = -399.42054048 energy(sigma->0) = -399.41319885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9919 total energy-change (2. order) : 0.2083689E+02 (-0.7658910E+00) number of electron 674.0000015 magnetization 56.1809335 augmentation part 200.5589420 magnetization 41.8001928 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.042839 electrons x Angstroem Tr[quadrupol] -14401.130063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031816 eV added-field ion interaction 34.422160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30528E+01 rms(broyden)= 0.30527E+01 rms(prec ) = 0.37505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6425 2.0191 0.7342 0.7342 0.3312 0.3312 0.1383 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.04252349 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399229.26750963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79770638 PAW double counting = 62971.48399447 -61358.17877980 entropy T*S EENTRO = 0.00547277 eigenvalues EBANDS = -2484.08215405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.57263983 eV energy without entropy = -378.57811260 energy(sigma->0) = -378.57446408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.2529307E+01 (-0.2519063E+00) number of electron 674.0000015 magnetization 55.5697706 augmentation part 200.9320299 magnetization 39.7159533 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.980150 electrons x Angstroem Tr[quadrupol] -14398.932305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028106 eV added-field ion interaction 23.579671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24220E+01 rms(broyden)= 0.24220E+01 rms(prec ) = 0.31572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5914 2.0153 0.6575 0.6575 0.3634 0.3634 0.3547 0.1401 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.20374531 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399179.67364408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.96117202 PAW double counting = 62406.50189150 -60787.76325366 entropy T*S EENTRO = 0.00036703 eigenvalues EBANDS = -2525.89971762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.04333296 eV energy without entropy = -376.04369999 energy(sigma->0) = -376.04345530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.7226148E+00 (-0.1448579E+00) number of electron 674.0000015 magnetization 54.3891213 augmentation part 200.9897361 magnetization 38.6869862 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.838015 electrons x Angstroem Tr[quadrupol] -14396.972891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020545 eV added-field ion interaction 22.660626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15532E+01 rms(broyden)= 0.15531E+01 rms(prec ) = 0.18667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5757 2.0601 0.6122 0.6122 0.5716 0.3729 0.3729 0.1392 0.2009 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.29226047 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399140.42021029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86046773 PAW double counting = 62328.64520818 -60708.88097328 entropy T*S EENTRO = -0.01136821 eigenvalues EBANDS = -2562.43220931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.32071817 eV energy without entropy = -375.30934996 energy(sigma->0) = -375.31692877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.2798201E+01 (-0.1165766E+00) number of electron 674.0000014 magnetization 52.4254763 augmentation part 201.0020540 magnetization 36.4212426 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.682878 electrons x Angstroem Tr[quadrupol] -14395.253738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013643 eV added-field ion interaction 24.577971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11792E+01 rms(broyden)= 0.11791E+01 rms(prec ) = 0.12830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6052 2.0605 0.6835 0.6835 0.6912 0.6912 0.3500 0.3500 0.1394 0.1907 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.21650829 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399106.96063731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75459911 PAW double counting = 62464.42972213 -60845.93672307 entropy T*S EENTRO = -0.00621778 eigenvalues EBANDS = -2596.24227710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.11891917 eV energy without entropy = -378.11270140 energy(sigma->0) = -378.11684658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.5653340E+01 (-0.1193874E+00) number of electron 674.0000014 magnetization 50.2929744 augmentation part 200.7941633 magnetization 35.2988707 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.579165 electrons x Angstroem Tr[quadrupol] -14395.568402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009813 eV added-field ion interaction 20.845163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16576E+01 rms(broyden)= 0.16576E+01 rms(prec ) = 0.20511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6235 1.8300 0.9983 0.9983 0.7333 0.7333 0.3434 0.3434 0.3406 0.1394 0.1863 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.48752994 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399141.05241870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.95014637 PAW double counting = 62519.13192520 -60900.68554833 entropy T*S EENTRO = -0.02088626 eigenvalues EBANDS = -2561.20911414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77225937 eV energy without entropy = -383.75137311 energy(sigma->0) = -383.76529728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.2906716E+01 (-0.1114126E+00) number of electron 674.0000014 magnetization 48.3041513 augmentation part 200.4550774 magnetization 32.9152405 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.339533 electrons x Angstroem Tr[quadrupol] -14397.738435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003373 eV added-field ion interaction 12.220385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14972E+01 rms(broyden)= 0.14972E+01 rms(prec ) = 0.19599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 1.6841 1.6841 0.7173 0.7173 0.8263 0.6314 0.3463 0.3463 0.1394 0.2449 0.1916 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.86919220 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399218.43323984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60324558 PAW double counting = 62366.69221120 -60745.75173704 entropy T*S EENTRO = -0.00603768 eigenvalues EBANDS = -2479.27871669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.67897572 eV energy without entropy = -386.67293804 energy(sigma->0) = -386.67696316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.2349649E+01 (-0.8870392E-01) number of electron 674.0000014 magnetization 45.1153224 augmentation part 200.2212092 magnetization 29.8525110 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.244028 electrons x Angstroem Tr[quadrupol] -14400.073769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001742 eV added-field ion interaction 7.326807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11387E+01 rms(broyden)= 0.11387E+01 rms(prec ) = 0.14700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 1.9531 1.9531 0.9977 0.7050 0.7050 0.6927 0.3503 0.3503 0.3217 0.1394 0.2341 0.1958 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.97724445 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399279.86410317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.57333199 PAW double counting = 62354.65680635 -60733.08001897 entropy T*S EENTRO = -0.01120664 eigenvalues EBANDS = -2413.90678508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02862452 eV energy without entropy = -389.01741788 energy(sigma->0) = -389.02488897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.4511178E+01 (-0.1424215E+00) number of electron 674.0000014 magnetization 42.2517592 augmentation part 200.1550953 magnetization 27.9648872 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.152352 electrons x Angstroem Tr[quadrupol] -14402.345650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction 4.119737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72805E+00 rms(broyden)= 0.72802E+00 rms(prec ) = 0.87459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 2.1337 2.1337 1.0923 0.7194 0.7194 0.6819 0.4884 0.3533 0.3533 0.3296 0.1394 0.2271 0.1952 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77123730 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399328.54351375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.97128686 PAW double counting = 62335.38061718 -60713.87432165 entropy T*S EENTRO = -0.01455997 eigenvalues EBANDS = -2362.85665505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.53980253 eV energy without entropy = -393.52524256 energy(sigma->0) = -393.53494921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.3550034E+01 (-0.8865380E-01) number of electron 674.0000014 magnetization 39.6353238 augmentation part 200.3017170 magnetization 26.4196455 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.164473 electrons x Angstroem Tr[quadrupol] -14402.803359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000791 eV added-field ion interaction 6.410405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69439E+00 rms(broyden)= 0.69438E+00 rms(prec ) = 0.81245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 2.1971 2.1971 1.0369 0.7540 0.7540 0.8259 0.4631 0.4631 0.3492 0.3492 0.2942 0.1394 0.2261 0.1956 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06179296 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399324.82049534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.41357274 PAW double counting = 62319.38661054 -60698.66019848 entropy T*S EENTRO = -0.02133483 eigenvalues EBANDS = -2369.07589051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08983637 eV energy without entropy = -397.06850154 energy(sigma->0) = -397.08272476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.2457807E+01 (-0.7755445E-01) number of electron 674.0000014 magnetization 36.6902759 augmentation part 200.4070912 magnetization 24.5623974 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.154748 electrons x Angstroem Tr[quadrupol] -14402.966690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000701 eV added-field ion interaction 7.416478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72834E+00 rms(broyden)= 0.72834E+00 rms(prec ) = 0.86942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 2.3619 2.2275 0.9615 0.9615 0.7947 0.7947 0.6095 0.6095 0.3490 0.3490 0.3352 0.1394 0.2593 0.2267 0.1851 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06795745 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399317.19960560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.88909877 PAW double counting = 62273.36160643 -60652.84747624 entropy T*S EENTRO = -0.02188780 eigenvalues EBANDS = -2378.42344263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.54764307 eV energy without entropy = -399.52575527 energy(sigma->0) = -399.54034714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.2504908E+01 (-0.8626882E-01) number of electron 674.0000014 magnetization 32.5730877 augmentation part 200.4000479 magnetization 21.6806952 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.131876 electrons x Angstroem Tr[quadrupol] -14403.323906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000509 eV added-field ion interaction 5.926874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78813E+00 rms(broyden)= 0.78813E+00 rms(prec ) = 0.95101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 2.9186 2.2848 1.2030 1.2030 0.7288 0.7288 0.7255 0.7255 0.3505 0.3505 0.4184 0.1394 0.2909 0.2312 0.1842 0.1976 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.57854470 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399320.51152956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.34626192 PAW double counting = 62209.70689771 -60588.91558331 entropy T*S EENTRO = -0.01631603 eigenvalues EBANDS = -2374.86693321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.05255123 eV energy without entropy = -402.03623520 energy(sigma->0) = -402.04711255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12206 total energy-change (2. order) :-0.2888246E+01 (-0.1241117E+00) number of electron 674.0000014 magnetization 27.1571826 augmentation part 200.2824446 magnetization 17.7190745 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.054599 electrons x Angstroem Tr[quadrupol] -14404.197695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 2.290920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82716E+00 rms(broyden)= 0.82716E+00 rms(prec ) = 0.10324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8719 4.8070 2.2429 1.4218 1.4218 0.7283 0.7283 0.7251 0.6623 0.6623 0.3505 0.3505 0.3546 0.2972 0.1394 0.2260 0.1849 0.1937 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94301305 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399337.70700541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.53133586 PAW double counting = 62113.01491838 -60491.52110162 entropy T*S EENTRO = -0.01653908 eigenvalues EBANDS = -2355.81152529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.94079757 eV energy without entropy = -404.92425849 energy(sigma->0) = -404.93528454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12744 total energy-change (2. order) :-0.2861220E+01 (-0.1654133E+00) number of electron 674.0000014 magnetization 22.6202675 augmentation part 200.1065251 magnetization 15.6273730 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.066521 electrons x Angstroem Tr[quadrupol] -14406.292947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -2.791174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73869E+00 rms(broyden)= 0.73868E+00 rms(prec ) = 0.87704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 5.8157 2.3053 1.5065 1.5065 0.7353 0.7353 0.7362 0.6833 0.6833 0.3504 0.3504 0.3719 0.3085 0.1394 0.2419 0.2272 0.1843 0.1940 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86087597 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399374.35862406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.39621874 PAW double counting = 62007.48671464 -60385.49382215 entropy T*S EENTRO = -0.02334440 eigenvalues EBANDS = -2315.29614270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80201742 eV energy without entropy = -407.77867302 energy(sigma->0) = -407.79423595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.2128600E+01 (-0.7955197E-01) number of electron 674.0000014 magnetization 22.6435860 augmentation part 200.0076413 magnetization 17.7854761 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.198136 electrons x Angstroem Tr[quadrupol] -14408.248936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001149 eV added-field ion interaction -8.313611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60330E+00 rms(broyden)= 0.60329E+00 rms(prec ) = 0.66102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8636 5.8009 2.3003 1.5026 1.5026 0.7352 0.7352 0.7461 0.6789 0.6789 0.3504 0.3504 0.3733 0.3088 0.1394 0.2458 0.2270 0.1844 0.1941 0.1910 0.0264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33741993 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399405.25911423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51941396 PAW double counting = 61914.71486817 -60292.31352626 entropy T*S EENTRO = -0.02450050 eigenvalues EBANDS = -2279.53128528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93061766 eV energy without entropy = -409.90611716 energy(sigma->0) = -409.92245083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.4795809E+00 (-0.2633705E-02) number of electron 674.0000014 magnetization 22.1798398 augmentation part 200.0065774 magnetization 17.3080401 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.212865 electrons x Angstroem Tr[quadrupol] -14407.991651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001326 eV added-field ion interaction -17.188073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60919E+00 rms(broyden)= 0.60919E+00 rms(prec ) = 0.67327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 5.8854 2.3065 1.4969 1.4969 0.7359 0.7359 0.7754 0.6710 0.6710 0.3503 0.3503 0.3694 0.3101 0.1394 0.2265 0.2265 0.1933 0.1867 0.1774 0.1513 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46278126 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399405.10654890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04578481 PAW double counting = 61915.23517311 -60292.85072932 entropy T*S EENTRO = -0.02435351 eigenvalues EBANDS = -2270.79841253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41019854 eV energy without entropy = -410.38584503 energy(sigma->0) = -410.40208070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) :-0.1418895E+00 (-0.1942176E-02) number of electron 674.0000014 magnetization 22.4889854 augmentation part 200.0066945 magnetization 17.9023942 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.182715 electrons x Angstroem Tr[quadrupol] -14408.336770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction -18.024475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56509E+00 rms(broyden)= 0.56509E+00 rms(prec ) = 0.58457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 5.9290 2.2613 1.4904 1.4904 0.7370 0.7370 0.8021 0.6619 0.6619 0.3503 0.3503 0.2398 0.2398 0.3596 0.3596 0.1394 0.2690 0.2690 0.2254 0.1849 0.1964 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.62672781 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399408.78668163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85707544 PAW double counting = 61897.64001527 -60275.22836152 entropy T*S EENTRO = -0.02508879 eigenvalues EBANDS = -2266.26188116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55208803 eV energy without entropy = -410.52699924 energy(sigma->0) = -410.54372510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) :-0.1935686E+00 (-0.5743000E-03) number of electron 674.0000014 magnetization 22.7101692 augmentation part 200.0114128 magnetization 17.9225637 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.176216 electrons x Angstroem Tr[quadrupol] -14407.971848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction -18.960662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57281E+00 rms(broyden)= 0.57281E+00 rms(prec ) = 0.60535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 5.9068 2.2445 1.4879 1.4879 0.7374 0.7374 0.8094 0.6580 0.6580 0.3165 0.3165 0.3502 0.3502 0.3556 0.3556 0.1394 0.2563 0.2563 0.2230 0.2078 0.1916 0.1888 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.69060923 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399406.36599239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67378054 PAW double counting = 61915.94000522 -60293.60078542 entropy T*S EENTRO = -0.02545433 eigenvalues EBANDS = -2267.68392599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74565660 eV energy without entropy = -410.72020228 energy(sigma->0) = -410.73717183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.1438384E+00 (-0.3613145E-03) number of electron 674.0000014 magnetization 22.4897547 augmentation part 200.0140488 magnetization 17.5573175 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.175280 electrons x Angstroem Tr[quadrupol] -14407.756652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction -19.905893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57697E+00 rms(broyden)= 0.57697E+00 rms(prec ) = 0.62070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7679 5.9055 2.2443 1.4878 1.4878 0.7374 0.7374 0.8094 0.6579 0.6579 0.3194 0.3194 0.3502 0.3502 0.3553 0.3553 0.1394 0.2551 0.2551 0.2228 0.2083 0.1916 0.1887 0.1832 0.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.74538800 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399404.69696726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82708130 PAW double counting = 61928.35108941 -60306.04324784 entropy T*S EENTRO = -0.02581354 eigenvalues EBANDS = -2268.38545484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60181822 eV energy without entropy = -410.57600468 energy(sigma->0) = -410.59321371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.9858939E-02 (-0.2334938E-03) number of electron 674.0000014 magnetization 23.0817267 augmentation part 200.0113161 magnetization 18.3001565 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.156022 electrons x Angstroem Tr[quadrupol] -14407.987128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000712 eV added-field ion interaction -18.184330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56321E+00 rms(broyden)= 0.56321E+00 rms(prec ) = 0.58905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 5.9065 2.2414 1.4899 1.4899 0.9714 0.7364 0.7364 0.8047 0.6574 0.6574 0.4475 0.4475 0.2459 0.3504 0.3504 0.3782 0.3504 0.1394 0.2667 0.2667 0.2254 0.1850 0.1965 0.1913 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.46713792 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399406.28735570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79921205 PAW double counting = 61918.07803039 -60295.76121863 entropy T*S EENTRO = -0.02600689 eigenvalues EBANDS = -2268.50758285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61167716 eV energy without entropy = -410.58567028 energy(sigma->0) = -410.60300820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15173 total energy-change (2. order) : 0.2057824E+00 (-0.4185423E-02) number of electron 674.0000014 magnetization 23.2215666 augmentation part 200.0168638 magnetization 17.9723281 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.273463 electrons x Angstroem Tr[quadrupol] -14407.453355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002188 eV added-field ion interaction -22.081127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66751E+00 rms(broyden)= 0.66751E+00 rms(prec ) = 0.78527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 6.1448 2.2640 1.7894 1.5087 1.5087 0.7595 0.7595 0.6997 0.6997 0.8035 0.6600 0.6600 0.2440 0.3504 0.3504 0.4071 0.3814 0.1394 0.2777 0.2777 0.2535 0.2259 0.1848 0.1958 0.1915 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56886465 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399402.20613460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16654817 PAW double counting = 61955.55556941 -60333.19183984 entropy T*S EENTRO = -0.02180574 eigenvalues EBANDS = -2268.90320338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40589479 eV energy without entropy = -410.38408905 energy(sigma->0) = -410.39862621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17269 total energy-change (2. order) : 0.1532858E+01 (-0.1724936E-01) number of electron 674.0000014 magnetization 23.2889315 augmentation part 200.0047274 magnetization 17.6792351 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.433797 electrons x Angstroem Tr[quadrupol] -14407.118402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005505 eV added-field ion interaction -23.378854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87415E+00 rms(broyden)= 0.87415E+00 rms(prec ) = 0.11084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 6.1346 2.2634 1.5509 1.5032 1.5032 0.7544 0.7544 0.7910 0.6753 0.6753 0.6634 0.6634 0.2770 0.2430 0.3504 0.3504 0.4139 0.3782 0.1394 0.2771 0.2771 0.2546 0.2259 0.1848 0.1959 0.1914 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.26782021 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399402.26237934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.11515193 PAW double counting = 62019.62042471 -60397.02299534 entropy T*S EENTRO = -0.01259617 eigenvalues EBANDS = -2268.20456943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87303688 eV energy without entropy = -408.86044071 energy(sigma->0) = -408.86883816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) : 0.5280193E+00 (-0.2896264E-03) number of electron 674.0000014 magnetization 23.9539771 augmentation part 200.0068512 magnetization 18.3249702 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.407972 electrons x Angstroem Tr[quadrupol] -14407.231046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004869 eV added-field ion interaction -17.118121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83572E+00 rms(broyden)= 0.83572E+00 rms(prec ) = 0.10531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 6.3820 2.2697 1.8786 1.8786 1.4857 1.4857 0.7523 0.7523 0.8088 0.8088 0.7850 0.6645 0.6645 0.2439 0.5014 0.3504 0.3504 0.3775 0.1394 0.2976 0.2976 0.2639 0.2434 0.2257 0.1848 0.1959 0.1914 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.52918943 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399401.59216591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.57764008 PAW double counting = 62011.55066631 -60388.96355311 entropy T*S EENTRO = -0.01437024 eigenvalues EBANDS = -2275.05853070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.34501761 eV energy without entropy = -408.33064737 energy(sigma->0) = -408.34022753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16928 total energy-change (2. order) :-0.3475068E+00 (-0.1260120E-01) number of electron 674.0000014 magnetization 24.8647470 augmentation part 200.0297614 magnetization 18.9556681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.232638 electrons x Angstroem Tr[quadrupol] -14407.578673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction -8.373052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60466E+00 rms(broyden)= 0.60465E+00 rms(prec ) = 0.68833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 6.5954 2.8812 2.8812 2.2297 1.4814 1.4814 0.8840 0.8840 0.7477 0.7477 0.8285 0.6557 0.6557 0.6225 0.2440 0.3504 0.3504 0.3742 0.3545 0.1394 0.2819 0.2621 0.2621 0.2258 0.1848 0.1914 0.1956 0.1956 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.27754420 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399395.75859218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92765012 PAW double counting = 61951.64047915 -60329.07548409 entropy T*S EENTRO = -0.02556102 eigenvalues EBANDS = -2289.30466716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69252443 eV energy without entropy = -408.66696341 energy(sigma->0) = -408.68400409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17891 total energy-change (2. order) :-0.2327084E+01 (-0.4369230E-01) number of electron 674.0000014 magnetization 26.2952680 augmentation part 200.0477244 magnetization 20.3712466 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.096939 electrons x Angstroem Tr[quadrupol] -14408.467248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 3.778226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72302E+00 rms(broyden)= 0.72299E+00 rms(prec ) = 0.81983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 6.4326 3.6026 3.6026 2.2198 1.4722 1.4722 0.8995 0.8995 0.7472 0.7472 0.7551 0.7551 0.6369 0.6369 0.2440 0.3504 0.3504 0.3742 0.3286 0.3286 0.1394 0.2735 0.2735 0.2538 0.2258 0.1959 0.1848 0.1914 0.1699 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.43013102 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399392.18773219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64037936 PAW double counting = 61853.04339300 -60230.67889852 entropy T*S EENTRO = -0.02769189 eigenvalues EBANDS = -2304.86529621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01960888 eV energy without entropy = -410.99191699 energy(sigma->0) = -411.01037825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17866 total energy-change (2. order) : 0.1076474E+01 (-0.3942532E-01) number of electron 674.0000015 magnetization 26.3534642 augmentation part 200.1226502 magnetization 20.2807219 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.439815 electrons x Angstroem Tr[quadrupol] -14408.972927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005659 eV added-field ion interaction 17.141962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13022E+01 rms(broyden)= 0.13021E+01 rms(prec ) = 0.16306E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 6.5159 3.4721 3.4721 2.1887 1.4667 1.4667 0.9040 0.9040 0.7473 0.7473 0.7913 0.6649 0.6649 0.6693 0.2440 0.3504 0.3504 0.1384 0.3671 0.3458 0.3458 0.1394 0.2730 0.2730 0.2556 0.2258 0.1959 0.1914 0.1848 0.1701 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.78848277 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399379.66830996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51694178 PAW double counting = 61771.08733364 -60148.99632602 entropy T*S EENTRO = -0.02675716 eigenvalues EBANDS = -2331.27060621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94313462 eV energy without entropy = -409.91637746 energy(sigma->0) = -409.93421557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12838 total energy-change (2. order) : 0.7241488E+00 (-0.1064405E-02) number of electron 674.0000015 magnetization 26.4419145 augmentation part 200.1237184 magnetization 20.3569031 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.457532 electrons x Angstroem Tr[quadrupol] -14408.917343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006124 eV added-field ion interaction 16.467394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13272E+01 rms(broyden)= 0.13272E+01 rms(prec ) = 0.16656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 6.5066 3.5029 3.5029 2.1905 1.4669 1.4669 0.9021 0.9021 0.7473 0.7473 0.8011 0.6697 0.6697 0.6551 0.2440 0.3504 0.3504 0.1692 0.1692 0.3688 0.3468 0.3468 0.1394 0.2728 0.2728 0.2558 0.2258 0.1959 0.1914 0.1848 0.1702 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.11344934 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399378.90656435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.29527731 PAW double counting = 61766.07233983 -60143.97982516 entropy T*S EENTRO = -0.02636700 eigenvalues EBANDS = -2331.41340234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21898583 eV energy without entropy = -409.19261883 energy(sigma->0) = -409.21019683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12841 total energy-change (2. order) : 0.3398613E+00 (-0.7918533E-03) number of electron 674.0000015 magnetization 26.9130062 augmentation part 200.1333567 magnetization 20.8566974 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.481554 electrons x Angstroem Tr[quadrupol] -14408.927428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006784 eV added-field ion interaction 17.331956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13837E+01 rms(broyden)= 0.13837E+01 rms(prec ) = 0.17368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 6.4512 3.7491 3.7491 2.1717 1.4728 1.4728 0.8944 0.8944 0.7475 0.7475 0.8790 0.5762 0.5762 0.6648 0.6648 0.6170 0.2440 0.3504 0.3504 0.3835 0.3835 0.3442 0.1394 0.2767 0.2622 0.2622 0.2258 0.1848 0.1958 0.1913 0.1922 0.1700 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97735177 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399376.54800849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.73037410 PAW double counting = 61754.45991365 -60132.35067062 entropy T*S EENTRO = -0.02474091 eigenvalues EBANDS = -2334.74945054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87912452 eV energy without entropy = -408.85438360 energy(sigma->0) = -408.87087755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13968 total energy-change (2. order) : 0.3650565E+00 (-0.1547997E-02) number of electron 674.0000015 magnetization 27.2309000 augmentation part 200.1405977 magnetization 21.0258052 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.499407 electrons x Angstroem Tr[quadrupol] -14408.753326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007297 eV added-field ion interaction 17.974532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13968E+01 rms(broyden)= 0.13968E+01 rms(prec ) = 0.17422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 6.3513 3.9562 3.9562 2.1657 1.4786 1.4786 0.8919 0.8919 0.7080 0.7080 0.7476 0.7476 0.8824 0.6575 0.6575 0.6267 0.2440 0.3504 0.3504 0.3828 0.3828 0.3504 0.1394 0.2775 0.2617 0.2617 0.2258 0.1959 0.1848 0.1916 0.1897 0.1692 0.1685 0.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.61941480 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399371.65160786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.09847133 PAW double counting = 61760.96155739 -60138.93862958 entropy T*S EENTRO = -0.02593012 eigenvalues EBANDS = -2340.20345047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.51406797 eV energy without entropy = -408.48813785 energy(sigma->0) = -408.50542460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) : 0.1884886E+00 (-0.2303803E-03) number of electron 674.0000015 magnetization 22.8295808 augmentation part 200.1434938 magnetization 16.5227211 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.519450 electrons x Angstroem Tr[quadrupol] -14408.675154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007894 eV added-field ion interaction 18.695926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14211E+01 rms(broyden)= 0.14211E+01 rms(prec ) = 0.17705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 6.8137 3.3154 3.3154 2.1585 1.6074 1.4777 1.4777 0.7475 0.7475 0.8721 0.8721 0.9080 0.6243 0.6243 0.6567 0.6567 0.6383 0.2440 0.3504 0.3504 0.4262 0.3824 0.3491 0.1394 0.2771 0.2615 0.2615 0.2420 0.2258 0.1959 0.1915 0.1848 0.1816 0.1712 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.34021172 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399369.35099001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.32701097 PAW double counting = 61762.95170251 -60140.97263040 entropy T*S EENTRO = -0.02603356 eigenvalues EBANDS = -2343.22095713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32557936 eV energy without entropy = -408.29954580 energy(sigma->0) = -408.31690151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17714 total energy-change (2. order) :-0.2151036E+01 (-0.2667871E-01) number of electron 674.0000014 magnetization 17.3340682 augmentation part 200.0950745 magnetization 12.4749112 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.214567 electrons x Angstroem Tr[quadrupol] -14409.729101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 7.722641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10876E+01 rms(broyden)= 0.10876E+01 rms(prec ) = 0.13276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 7.3843 3.2678 3.2678 2.7671 2.1477 1.4898 1.4898 0.8874 0.8578 0.8578 0.7474 0.7474 0.7176 0.7176 0.7087 0.6354 0.6354 0.2440 0.3504 0.3504 0.4081 0.4081 0.3579 0.1394 0.2755 0.2755 0.2533 0.2533 0.2457 0.2258 0.1959 0.1915 0.1848 0.1798 0.1705 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.37347419 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399399.13336354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64827169 PAW double counting = 61750.98027483 -60128.60069685 entropy T*S EENTRO = -0.01580821 eigenvalues EBANDS = -2302.35487379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47661514 eV energy without entropy = -410.46080693 energy(sigma->0) = -410.47134574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17870 total energy-change (2. order) :-0.1315867E+01 (-0.3901591E-01) number of electron 674.0000014 magnetization 10.6677144 augmentation part 200.0239317 magnetization 7.4775256 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.181390 electrons x Angstroem Tr[quadrupol] -14410.928395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000963 eV added-field ion interaction -7.610961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71579E+00 rms(broyden)= 0.71576E+00 rms(prec ) = 0.78373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 9.0360 3.6057 3.3979 3.3979 2.1235 1.5011 1.5011 0.8239 0.8239 0.7472 0.7472 0.8687 0.8687 0.8089 0.8089 0.2440 0.5844 0.5844 0.4729 0.4729 0.3504 0.3504 0.3618 0.1394 0.2993 0.2993 0.2683 0.2683 0.2586 0.2258 0.1848 0.1958 0.1917 0.1934 0.1789 0.1709 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04025655 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399434.51219997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03674326 PAW double counting = 61747.41946098 -60124.71867629 entropy T*S EENTRO = -0.00965456 eigenvalues EBANDS = -2251.67451897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79248244 eV energy without entropy = -411.78282789 energy(sigma->0) = -411.78926426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17881 total energy-change (2. order) : 0.1222611E+01 (-0.4150296E-01) number of electron 674.0000014 magnetization 6.3413369 augmentation part 199.9609956 magnetization 4.3398152 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.608341 electrons x Angstroem Tr[quadrupol] -14412.623512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010827 eV added-field ion interaction -21.895260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63938E+00 rms(broyden)= 0.63935E+00 rms(prec ) = 0.67194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 11.0632 3.8873 3.2691 3.2691 2.0628 1.5179 1.5179 0.9117 0.9117 0.7472 0.7472 0.8972 0.8972 0.7719 0.7719 0.6615 0.2440 0.4827 0.4827 0.3504 0.3504 0.4322 0.3709 0.3709 0.3487 0.1394 0.2716 0.2716 0.2553 0.2553 0.2258 0.1848 0.1915 0.1957 0.1953 0.1778 0.1705 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.74609301 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399474.78303650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.56832481 PAW double counting = 61746.32315542 -60123.41648019 entropy T*S EENTRO = 0.00937678 eigenvalues EBANDS = -2197.64341121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56987135 eV energy without entropy = -410.57924813 energy(sigma->0) = -410.57299694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17652 total energy-change (2. order) :-0.2972820E-01 (-0.2664085E-01) number of electron 674.0000014 magnetization 6.5176796 augmentation part 199.2074950 magnetization 5.4746673 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.920432 electrons x Angstroem Tr[quadrupol] -14413.687059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024785 eV added-field ion interaction -30.381737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11149E+01 rms(broyden)= 0.11134E+01 rms(prec ) = 0.13720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 11.0597 3.8870 3.2688 3.2688 2.0631 1.5181 1.5181 0.9119 0.9119 0.8960 0.8960 0.7472 0.7472 0.7723 0.7723 0.6624 0.2440 0.4826 0.4826 0.3504 0.3504 0.4322 0.3706 0.3706 0.3487 0.0011 0.1394 0.2716 0.2716 0.2553 0.2553 0.2258 0.1848 0.1915 0.1956 0.1955 0.1778 0.1705 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.24565745 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399495.83599167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.27883432 PAW double counting = 61783.52043125 -60160.66814514 entropy T*S EENTRO = 0.02626170 eigenvalues EBANDS = -2168.79275399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59959954 eV energy without entropy = -410.62586124 energy(sigma->0) = -410.60835344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) : 0.4517729E+00 (-0.1026528E-02) number of electron 674.0000014 magnetization 6.7096706 augmentation part 199.2599139 magnetization 5.5204185 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.921213 electrons x Angstroem Tr[quadrupol] -14412.780850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024827 eV added-field ion interaction -41.401767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10819E+01 rms(broyden)= 0.10819E+01 rms(prec ) = 0.13369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 11.1138 3.8843 3.2579 3.2579 2.0730 1.5219 1.5219 0.9130 0.9130 0.8931 0.8931 0.7472 0.7472 0.7672 0.7672 0.6836 0.2440 0.4798 0.4798 0.3504 0.3504 0.4202 0.3717 0.3717 0.3484 0.0654 0.0654 0.1394 0.2718 0.2718 0.2546 0.2546 0.2258 0.1848 0.1915 0.1958 0.1949 0.1778 0.1705 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.22558566 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399491.92071990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.63784557 PAW double counting = 61782.75596495 -60159.88528821 entropy T*S EENTRO = 0.02231629 eigenvalues EBANDS = -2161.60963759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14782668 eV energy without entropy = -410.17014297 energy(sigma->0) = -410.15526544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) : 0.4887976E-01 (-0.8062312E-03) number of electron 674.0000014 magnetization 6.9551819 augmentation part 199.5517042 magnetization 4.9345785 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.887423 electrons x Angstroem Tr[quadrupol] -14412.516011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023039 eV added-field ion interaction -45.178645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93680E+00 rms(broyden)= 0.93628E+00 rms(prec ) = 0.11151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 11.0592 3.8784 3.2518 3.2518 2.0693 1.5189 1.5189 0.9145 0.9145 0.8860 0.8860 0.7472 0.7472 0.7635 0.7635 0.7087 0.2440 0.4763 0.4763 0.3504 0.3504 0.4157 0.3801 0.3801 0.1131 0.1131 0.3503 0.1394 0.2727 0.2727 0.2558 0.2558 0.2258 0.1848 0.1915 0.1959 0.1985 0.1025 0.1785 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.45049495 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399487.28306874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.52020797 PAW double counting = 61774.54772350 -60151.66855027 entropy T*S EENTRO = 0.01760003 eigenvalues EBANDS = -2162.30946090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09894692 eV energy without entropy = -410.11654695 energy(sigma->0) = -410.10481360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.2026185E+00 (-0.3921412E-03) number of electron 674.0000014 magnetization 6.7069431 augmentation part 199.4381357 magnetization 4.9003173 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.915591 electrons x Angstroem Tr[quadrupol] -14412.589921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024525 eV added-field ion interaction -49.344456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97402E+00 rms(broyden)= 0.97401E+00 rms(prec ) = 0.11896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 11.0809 3.8827 3.2522 3.2522 2.0659 1.5227 1.5227 0.9158 0.9158 0.8857 0.8857 0.7472 0.7472 0.7665 0.7665 0.7035 0.2440 0.1652 0.4708 0.4708 0.3504 0.3504 0.4195 0.3876 0.3876 0.3513 0.1702 0.1702 0.2741 0.2741 0.2570 0.2570 0.1394 0.2258 0.1848 0.1959 0.1915 0.2040 0.1794 0.1705 0.1661 0.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.28319878 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399491.60419573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.45752581 PAW double counting = 61784.33042945 -60161.47647086 entropy T*S EENTRO = 0.01439057 eigenvalues EBANDS = -2153.93255001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30156546 eV energy without entropy = -410.31595604 energy(sigma->0) = -410.30636232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) : 0.1669063E+00 (-0.2374618E-03) number of electron 674.0000014 magnetization 6.7053347 augmentation part 199.4931628 magnetization 4.8236791 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.905093 electrons x Angstroem Tr[quadrupol] -14412.391054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023966 eV added-field ion interaction -51.479159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96625E+00 rms(broyden)= 0.96624E+00 rms(prec ) = 0.11687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 11.0795 3.8826 3.2519 3.2519 2.0657 1.5228 1.5228 0.9159 0.9159 0.8858 0.8858 0.7472 0.7472 0.7663 0.7663 0.7039 0.2440 0.1808 0.4710 0.4710 0.3504 0.3504 0.4193 0.3870 0.3870 0.1753 0.1753 0.3513 0.0381 0.2740 0.2740 0.2569 0.2569 0.1394 0.2258 0.1848 0.1959 0.1915 0.2033 0.1793 0.1705 0.1661 0.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.14905521 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399488.22176446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.54460244 PAW double counting = 61785.42957531 -60162.58074444 entropy T*S EENTRO = 0.01635215 eigenvalues EBANDS = -2155.09784187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13465912 eV energy without entropy = -410.15101127 energy(sigma->0) = -410.14010984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10033 total energy-change (2. order) :-0.2755146E-01 (-0.2059636E-04) number of electron 674.0000014 magnetization 6.6290848 augmentation part 199.4870903 magnetization 4.7497916 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.906945 electrons x Angstroem Tr[quadrupol] -14412.419896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024064 eV added-field ion interaction -51.584498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96755E+00 rms(broyden)= 0.96755E+00 rms(prec ) = 0.11706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 11.2022 3.8723 3.2122 3.2122 2.0650 1.5275 1.5275 0.9219 0.9219 0.9060 0.9060 0.7470 0.7470 0.7544 0.7544 0.4598 0.6701 0.2440 0.3557 0.3557 0.4874 0.4874 0.3504 0.3504 0.4239 0.3254 0.3254 0.3489 0.3489 0.3477 0.1394 0.2769 0.2769 0.2594 0.2594 0.2258 0.2145 0.1959 0.1915 0.1848 0.1807 0.1706 0.1665 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.04361792 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399488.85246094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53039435 PAW double counting = 61784.64037728 -60161.78874346 entropy T*S EENTRO = 0.01617204 eigenvalues EBANDS = -2154.37767433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16221058 eV energy without entropy = -410.17838263 energy(sigma->0) = -410.16760126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) : 0.1193550E+00 (-0.2742837E-03) number of electron 674.0000014 magnetization 13.4092460 augmentation part 199.5222117 magnetization 11.7694979 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.901761 electrons x Angstroem Tr[quadrupol] -14412.294800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023790 eV added-field ion interaction -51.289618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94123E+00 rms(broyden)= 0.94120E+00 rms(prec ) = 0.11451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 8.9241 5.9010 2.3428 2.3428 1.1400 1.1400 1.1602 1.1602 0.5658 0.8970 0.8970 0.6562 0.6562 0.5523 0.5523 0.1952 0.3396 0.3396 0.5977 0.5977 0.3954 0.3954 0.4596 0.0825 0.3459 0.3459 0.3646 0.3137 0.2846 0.2550 0.2550 0.2486 0.1560 0.2254 0.2084 0.1661 0.1706 0.1806 0.1919 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.33877203 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399485.98789844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59564440 PAW double counting = 61787.83749163 -60164.99107887 entropy T*S EENTRO = 0.01165851 eigenvalues EBANDS = -2157.47355134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04285554 eV energy without entropy = -410.05451405 energy(sigma->0) = -410.04674171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4157129E+00 (-0.3661784E-01) number of electron 674.0000014 magnetization 11.5370171 augmentation part 199.9517977 magnetization 9.0225999 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.738761 electrons x Angstroem Tr[quadrupol] -14409.995635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015967 eV added-field ion interaction -37.610265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83101E+00 rms(broyden)= 0.83049E+00 rms(prec ) = 0.10975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 9.8167 5.8791 2.3030 2.3030 1.2769 1.2769 1.1876 1.1876 0.5582 0.9216 0.9216 0.6865 0.6865 0.1956 0.3406 0.3406 0.5442 0.5442 0.6013 0.6013 0.4625 0.4625 0.4593 0.0808 0.3675 0.3366 0.3366 0.3235 0.2863 0.2774 0.2541 0.2541 0.1559 0.2254 0.2092 0.2092 0.1659 0.1709 0.1805 0.1918 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.02594753 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399433.89501176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33644897 PAW double counting = 61949.60710374 -60328.09232832 entropy T*S EENTRO = -0.00059938 eigenvalues EBANDS = -2221.23480996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62714264 eV energy without entropy = -409.62654325 energy(sigma->0) = -409.62694284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1935137E+01 (-0.1646208E-01) number of electron 674.0000014 magnetization 6.8779338 augmentation part 199.6678814 magnetization 4.4990731 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.715984 electrons x Angstroem Tr[quadrupol] -14410.962627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014997 eV added-field ion interaction -34.314479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74975E+00 rms(broyden)= 0.74921E+00 rms(prec ) = 0.95554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 11.5200 5.8975 2.1701 2.1701 1.5398 1.5398 1.2237 1.2237 0.5785 0.9596 0.9596 0.7556 0.7556 0.1940 0.3388 0.3388 0.5272 0.5272 0.5914 0.5914 0.4669 0.4669 0.4664 0.3532 0.3532 0.0818 0.3777 0.3508 0.3360 0.2869 0.2818 0.2524 0.2524 0.1556 0.2150 0.2150 0.2254 0.1659 0.1708 0.1807 0.1917 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.32270363 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399432.26817594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05652266 PAW double counting = 61922.02230443 -60300.86731852 entropy T*S EENTRO = 0.01425180 eigenvalues EBANDS = -2225.46867388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56227927 eV energy without entropy = -411.57653107 energy(sigma->0) = -411.56702987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1645703E+01 (-0.2469285E-01) number of electron 674.0000014 magnetization 2.0138716 augmentation part 200.1249890 magnetization 1.1217003 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.610477 electrons x Angstroem Tr[quadrupol] -14410.662835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010903 eV added-field ion interaction -29.257901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38774E+00 rms(broyden)= 0.38603E+00 rms(prec ) = 0.48330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 15.3896 5.8685 2.1284 2.1284 1.8685 1.8685 1.1010 1.1010 0.5819 0.8952 0.7930 0.7930 0.7811 0.7811 0.1958 0.3361 0.3361 0.5510 0.5510 0.6067 0.5240 0.5240 0.4710 0.3815 0.3815 0.4009 0.0811 0.3536 0.3321 0.2860 0.2733 0.2600 0.2600 0.2557 0.1557 0.2254 0.2059 0.2059 0.1665 0.1708 0.1800 0.1916 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.38337573 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399391.65648238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70606111 PAW double counting = 61891.88980664 -60271.26409327 entropy T*S EENTRO = 0.00585461 eigenvalues EBANDS = -2269.89861124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20798225 eV energy without entropy = -413.21383686 energy(sigma->0) = -413.20993379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1262708E+01 (-0.2022816E-01) number of electron 674.0000014 magnetization 1.8880896 augmentation part 200.1675752 magnetization 2.1443482 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.553280 electrons x Angstroem Tr[quadrupol] -14411.043163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008956 eV added-field ion interaction -26.516675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29963E+00 rms(broyden)= 0.29950E+00 rms(prec ) = 0.31351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 15.9691 5.8721 2.1158 2.1158 1.9107 1.9107 1.0825 1.0825 0.5843 0.8521 0.8521 0.9015 0.1958 0.3356 0.3356 0.5749 0.5749 0.7000 0.6593 0.6593 0.5626 0.5626 0.3903 0.3903 0.4625 0.0811 0.3795 0.3157 0.3157 0.3387 0.3148 0.2868 0.2699 0.2544 0.2544 0.1551 0.2254 0.2079 0.1665 0.1707 0.1797 0.1920 0.1920 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.12654946 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399371.87976401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15713588 PAW double counting = 61886.17667985 -60265.93942807 entropy T*S EENTRO = 0.00476078 eigenvalues EBANDS = -2291.74273073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47069029 eV energy without entropy = -414.47545108 energy(sigma->0) = -414.47227722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17428 total energy-change (2. order) : 0.1565124E+00 (-0.3340074E-02) number of electron 674.0000014 magnetization 2.3755565 augmentation part 200.1527234 magnetization 2.6157887 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.516208 electrons x Angstroem Tr[quadrupol] -14410.626874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007796 eV added-field ion interaction -27.820286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27885E+00 rms(broyden)= 0.27884E+00 rms(prec ) = 0.28690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 10.6147 5.9653 1.6582 1.6582 1.4660 1.4660 1.3021 1.3021 0.8402 1.1912 0.7336 0.7336 0.7889 0.7889 0.1764 0.5352 0.5352 0.1897 0.1897 0.5318 0.4479 0.4031 0.4031 0.0727 0.3706 0.3373 0.3084 0.3084 0.2724 0.2724 0.2557 0.2398 0.2130 0.1573 0.1989 0.1989 0.1669 0.1701 0.1787 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.82409821 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399363.79054989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31921322 PAW double counting = 61898.88527162 -60278.57390013 entropy T*S EENTRO = 0.00530214 eigenvalues EBANDS = -2298.60971958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31417787 eV energy without entropy = -414.31948001 energy(sigma->0) = -414.31594525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17911 total energy-change (2. order) :-0.6515955E+00 (-0.1366256E-01) number of electron 674.0000014 magnetization 0.8642680 augmentation part 200.1309135 magnetization 0.9164828 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.393827 electrons x Angstroem Tr[quadrupol] -14409.746620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004538 eV added-field ion interaction -20.049732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30523E+00 rms(broyden)= 0.30522E+00 rms(prec ) = 0.32646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 11.2372 5.8551 1.7417 1.7417 1.4321 1.4321 1.6218 0.8495 1.3252 1.3252 0.7291 0.7291 0.8002 0.8002 0.1804 0.6193 0.6193 0.1853 0.1853 0.5117 0.4201 0.4201 0.0726 0.3968 0.3968 0.3700 0.3368 0.2818 0.2818 0.2794 0.2794 0.2540 0.2399 0.1580 0.2102 0.1998 0.1998 0.1929 0.1782 0.1667 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.59791064 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399335.54015021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56669467 PAW double counting = 61934.80704725 -60314.42567705 entropy T*S EENTRO = 0.00104754 eigenvalues EBANDS = -2334.59875271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96577333 eV energy without entropy = -414.96682088 energy(sigma->0) = -414.96612251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6692390E+00 (-0.1219131E-01) number of electron 674.0000014 magnetization 0.3779528 augmentation part 200.1118528 magnetization 0.5839257 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.473356 electrons x Angstroem Tr[quadrupol] -14409.096217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006555 eV added-field ion interaction -21.273889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33729E+00 rms(broyden)= 0.33728E+00 rms(prec ) = 0.36244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 12.2395 5.8107 2.1923 1.7548 1.7548 1.4693 1.4693 0.8558 1.3090 1.3090 0.7218 0.7218 0.7501 0.7501 0.6721 0.6721 0.1784 0.6057 0.1786 0.1786 0.4300 0.4300 0.0729 0.3966 0.3966 0.3673 0.3673 0.3384 0.2825 0.2825 0.2847 0.2612 0.2594 0.2382 0.1586 0.2094 0.2037 0.1940 0.1940 0.1783 0.1664 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.37173544 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399323.41861482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97881994 PAW double counting = 61964.28244761 -60343.60474098 entropy T*S EENTRO = 0.00137812 eigenvalues EBANDS = -2345.87214415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63501230 eV energy without entropy = -415.63639042 energy(sigma->0) = -415.63547167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17039 total energy-change (2. order) :-0.6564435E-01 (-0.2128340E-02) number of electron 674.0000014 magnetization -0.1025611 augmentation part 200.1200015 magnetization 0.1373289 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.455052 electrons x Angstroem Tr[quadrupol] -14408.560484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006058 eV added-field ion interaction -17.735829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37677E+00 rms(broyden)= 0.37677E+00 rms(prec ) = 0.41576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 13.3537 5.8525 2.4555 1.7728 1.7728 1.4917 1.4917 0.8529 1.3221 1.3221 0.8837 0.8837 0.6984 0.6984 0.1760 0.6946 0.6896 0.6896 0.1744 0.1744 0.4421 0.4421 0.4325 0.4325 0.0735 0.4057 0.3700 0.3462 0.2943 0.2943 0.2827 0.2827 0.1590 0.1664 0.1700 0.1783 0.1925 0.1987 0.2027 0.2094 0.2380 0.2661 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.91029304 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399307.24745672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90597211 PAW double counting = 61964.53324003 -60343.69562742 entropy T*S EENTRO = 0.00089083 eigenvalues EBANDS = -2365.73407504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70065665 eV energy without entropy = -415.70154747 energy(sigma->0) = -415.70095359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17450 total energy-change (2. order) :-0.9075216E-01 (-0.2869392E-02) number of electron 674.0000014 magnetization -0.5802602 augmentation part 200.1343471 magnetization -0.2641514 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.382531 electrons x Angstroem Tr[quadrupol] -14408.006418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004281 eV added-field ion interaction -13.767959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37345E+00 rms(broyden)= 0.37345E+00 rms(prec ) = 0.39815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 13.6944 5.9147 2.4709 1.8572 1.8572 1.4901 1.4901 0.8447 1.3047 1.3047 0.9325 0.9325 0.7121 0.7121 0.1688 0.7731 0.7731 0.1764 0.1764 0.5958 0.4524 0.4524 0.4842 0.4842 0.0751 0.3935 0.3935 0.3672 0.3269 0.2923 0.2923 0.2820 0.2820 0.2594 0.2594 0.2382 0.1585 0.1663 0.1698 0.1777 0.2106 0.1999 0.1999 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.87993936 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399287.51745335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70051733 PAW double counting = 61948.49421014 -60327.56516988 entropy T*S EENTRO = 0.00162865 eigenvalues EBANDS = -2389.41118759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79140880 eV energy without entropy = -415.79303745 energy(sigma->0) = -415.79195169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16749 total energy-change (2. order) :-0.3713557E-01 (-0.2696098E-02) number of electron 674.0000014 magnetization -0.9425808 augmentation part 200.1391745 magnetization -0.5740460 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.343963 electrons x Angstroem Tr[quadrupol] -14407.497269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003461 eV added-field ion interaction -10.327326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41078E+00 rms(broyden)= 0.41078E+00 rms(prec ) = 0.43484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8887 9.9957 3.9814 2.5093 1.4213 1.4213 0.7814 1.2579 1.2579 1.0981 1.0981 0.9515 0.9515 0.6942 0.6942 0.2126 0.1677 0.1677 0.5277 0.5277 0.5165 0.4479 0.4479 0.0757 0.3669 0.3669 0.3655 0.3277 0.1623 0.1693 0.1693 0.1763 0.1899 0.2084 0.2084 0.2892 0.2892 0.2444 0.2820 0.2715 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.32139241 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399270.96206362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57905487 PAW double counting = 61938.63873290 -60317.58979054 entropy T*S EENTRO = 0.00211725 eigenvalues EBANDS = -2409.44409420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82854437 eV energy without entropy = -415.83066163 energy(sigma->0) = -415.82925013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16252 total energy-change (2. order) : 0.2135659E+00 (-0.6036501E-02) number of electron 674.0000014 magnetization -1.0801615 augmentation part 200.1449292 magnetization -0.6939271 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.313836 electrons x Angstroem Tr[quadrupol] -14406.513543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002881 eV added-field ion interaction -14.104634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47367E+00 rms(broyden)= 0.47367E+00 rms(prec ) = 0.49766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8676 10.0006 3.8060 2.4680 1.4539 1.4539 0.6823 1.2203 1.2203 1.0861 1.0861 0.9489 0.9489 0.6876 0.6876 0.2269 0.2177 0.2177 0.5327 0.5327 0.5479 0.4539 0.4539 0.0735 0.3770 0.3480 0.3480 0.2935 0.2935 0.3181 0.1605 0.1651 0.1703 0.1772 0.1899 0.1978 0.2196 0.2196 0.2917 0.2526 0.2640 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.54466437 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399253.99410248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64935793 PAW double counting = 61938.74940824 -60317.63346295 entropy T*S EENTRO = 0.00232465 eigenvalues EBANDS = -2422.55927475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61497845 eV energy without entropy = -415.61730310 energy(sigma->0) = -415.61575333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15923 total energy-change (2. order) : 0.4294885E+00 (-0.1360664E-01) number of electron 674.0000014 magnetization -1.0217907 augmentation part 200.1495674 magnetization -0.6462627 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.294523 electrons x Angstroem Tr[quadrupol] -14405.857718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002538 eV added-field ion interaction -14.994141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54281E+00 rms(broyden)= 0.54281E+00 rms(prec ) = 0.57476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 10.0102 4.1334 2.4602 1.4525 1.4525 1.2644 1.2644 0.6531 0.6531 1.1528 1.1528 0.9161 0.9161 0.6786 0.6786 0.2494 0.1439 0.1439 0.5307 0.5307 0.5517 0.4713 0.4713 0.0769 0.3821 0.3600 0.3470 0.3332 0.3332 0.1627 0.1696 0.1696 0.1759 0.1901 0.2040 0.2141 0.2951 0.2951 0.2421 0.2713 0.2538 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.65550106 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399240.99856864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89402929 PAW double counting = 61944.32737314 -60323.18009852 entropy T*S EENTRO = 0.00206126 eigenvalues EBANDS = -2434.51189411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18548997 eV energy without entropy = -415.18755123 energy(sigma->0) = -415.18617706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14097 total energy-change (2. order) : 0.1514154E-01 (-0.6048210E-02) number of electron 674.0000014 magnetization -1.1047713 augmentation part 200.1397003 magnetization -0.7335512 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.327158 electrons x Angstroem Tr[quadrupol] -14406.275196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003131 eV added-field ion interaction -11.774992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52753E+00 rms(broyden)= 0.52753E+00 rms(prec ) = 0.56908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 10.3971 4.2145 2.3808 0.7925 0.7925 1.4444 1.4444 1.3796 1.3796 1.1796 1.1796 0.9099 0.9099 0.7287 0.7287 0.1990 0.1716 0.1716 0.5309 0.5309 0.5625 0.4756 0.4756 0.0681 0.3971 0.3971 0.3836 0.3460 0.3417 0.2929 0.2929 0.1621 0.1682 0.1705 0.1765 0.1900 0.2040 0.2040 0.2328 0.2328 0.2739 0.2544 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.87405650 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399247.49208909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05747495 PAW double counting = 61945.46620397 -60324.29714684 entropy T*S EENTRO = 0.00201278 eigenvalues EBANDS = -2431.40696724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17034843 eV energy without entropy = -415.17236121 energy(sigma->0) = -415.17101935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13383 total energy-change (2. order) :-0.5133718E-01 (-0.6397413E-03) number of electron 674.0000014 magnetization -1.0949868 augmentation part 200.1500209 magnetization -0.7153344 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.306980 electrons x Angstroem Tr[quadrupol] -14405.923632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002757 eV added-field ion interaction -14.712417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52866E+00 rms(broyden)= 0.52866E+00 rms(prec ) = 0.56063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8859 10.3984 4.2000 2.3368 0.9274 0.9274 1.5507 1.5507 1.3081 1.3081 1.1794 1.1794 0.8001 0.8001 0.8801 0.8801 0.1786 0.5773 0.5773 0.5153 0.5153 0.5579 0.1562 0.1562 0.4487 0.4487 0.0858 0.3751 0.3537 0.3537 0.3412 0.2904 0.2704 0.2704 0.1628 0.1693 0.1693 0.1751 0.1901 0.1990 0.2664 0.2579 0.2410 0.2190 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.93700549 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399241.45692908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94062617 PAW double counting = 61943.25063235 -60322.10784325 entropy T*S EENTRO = 0.00222126 eigenvalues EBANDS = -2434.41350508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22168560 eV energy without entropy = -415.22390686 energy(sigma->0) = -415.22242602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14672 total energy-change (2. order) :-0.1798378E+00 (-0.1014122E-02) number of electron 674.0000014 magnetization -0.5500360 augmentation part 200.1558871 magnetization -0.1842102 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.279693 electrons x Angstroem Tr[quadrupol] -14405.693867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002289 eV added-field ion interaction -15.073628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52617E+00 rms(broyden)= 0.52617E+00 rms(prec ) = 0.54906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 3.9037 2.5965 2.5965 1.4454 1.4454 1.3397 0.4398 0.4398 0.9023 0.9023 0.9376 0.9376 0.9506 0.9506 0.8767 0.8767 0.1186 0.1186 0.5623 0.4933 0.4933 0.0450 0.4325 0.4325 0.4104 0.4104 0.3576 0.3211 0.1624 0.1696 0.1742 0.1742 0.2896 0.2027 0.2173 0.2260 0.2260 0.2683 0.2617 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.57626355 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399235.91322705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70630401 PAW double counting = 61938.36205311 -60317.23446114 entropy T*S EENTRO = 0.00215765 eigenvalues EBANDS = -2439.52672009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40152342 eV energy without entropy = -415.40368107 energy(sigma->0) = -415.40224264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16438 total energy-change (2. order) :-0.4336856E+00 (-0.3723539E-02) number of electron 674.0000014 magnetization -0.3617544 augmentation part 200.1534542 magnetization -0.1030236 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.258095 electrons x Angstroem Tr[quadrupol] -14405.864665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001949 eV added-field ion interaction -14.679744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47205E+00 rms(broyden)= 0.47205E+00 rms(prec ) = 0.48028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7206 3.9192 3.3800 1.8659 0.8606 1.3819 1.3819 1.3358 0.4583 1.0073 1.0073 0.8520 0.8520 0.9392 0.9392 0.8509 0.8509 0.6641 0.5829 0.5829 0.1573 0.1573 0.5412 0.4252 0.4252 0.0388 0.4042 0.3845 0.3539 0.3187 0.1610 0.1697 0.1697 0.1755 0.2086 0.2086 0.2150 0.2849 0.2455 0.2689 0.2573 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.97048732 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399239.50539966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31156444 PAW double counting = 61930.07203283 -60308.98694561 entropy T*S EENTRO = 0.00156291 eigenvalues EBANDS = -2436.32461780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83520903 eV energy without entropy = -415.83677193 energy(sigma->0) = -415.83573000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15994 total energy-change (2. order) :-0.5355917E+00 (-0.1041343E-01) number of electron 674.0000014 magnetization 0.2922759 augmentation part 200.1398291 magnetization 0.5205253 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.328686 electrons x Angstroem Tr[quadrupol] -14406.449463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003161 eV added-field ion interaction -18.694746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38895E+00 rms(broyden)= 0.38895E+00 rms(prec ) = 0.40389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7295 3.8260 3.1781 3.1781 1.3521 1.2332 1.2332 1.0778 1.0778 0.5660 0.4686 0.8676 0.8676 0.8126 0.8126 0.8636 0.8636 0.8511 0.6209 0.6209 0.5967 0.2075 0.2075 0.4152 0.4152 0.0349 0.4297 0.3551 0.3517 0.3388 0.3086 0.1603 0.1665 0.1713 0.1792 0.2017 0.2077 0.2077 0.2848 0.2464 0.2593 0.2593 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.95427329 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399255.67174601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95123467 PAW double counting = 61924.87988540 -60303.76897478 entropy T*S EENTRO = 0.00128128 eigenvalues EBANDS = -2416.34286113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37080075 eV energy without entropy = -416.37208203 energy(sigma->0) = -416.37122784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16408 total energy-change (2. order) :-0.3689927E+00 (-0.1022305E-01) number of electron 674.0000014 magnetization 0.5587796 augmentation part 200.1277842 magnetization 0.6825565 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.367973 electrons x Angstroem Tr[quadrupol] -14407.247004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003961 eV added-field ion interaction -20.929300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27386E+00 rms(broyden)= 0.27386E+00 rms(prec ) = 0.28238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 3.8033 3.2052 3.2052 1.1809 1.1809 1.3392 1.1808 1.1808 0.5078 0.4677 0.9342 0.9342 0.6434 0.6434 0.9314 0.9314 0.9046 0.2774 0.2774 0.6229 0.6229 0.5209 0.0350 0.4205 0.4205 0.3805 0.3805 0.3558 0.3231 0.3231 0.1524 0.1655 0.1703 0.1745 0.2111 0.2111 0.2002 0.2123 0.2952 0.2489 0.2672 0.2592 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.71891818 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399274.66211831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69930090 PAW double counting = 61913.48667556 -60292.37142134 entropy T*S EENTRO = 0.00088563 eigenvalues EBANDS = -2395.23814064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73979348 eV energy without entropy = -416.74067911 energy(sigma->0) = -416.74008869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13265 total energy-change (2. order) :-0.2062273E+00 (-0.9625800E-03) number of electron 674.0000014 magnetization 0.7000201 augmentation part 200.1219654 magnetization 0.7863801 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.381759 electrons x Angstroem Tr[quadrupol] -14407.474926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004264 eV added-field ion interaction -21.713359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23824E+00 rms(broyden)= 0.23824E+00 rms(prec ) = 0.24660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 3.7188 3.5679 2.7694 1.3038 1.3038 1.2656 1.2656 1.2291 0.4739 0.4739 0.9292 0.9292 0.5229 0.5229 0.9365 0.9365 0.8963 0.4348 0.4348 0.6707 0.6707 0.5339 0.4514 0.4514 0.0354 0.3823 0.3823 0.3559 0.2693 0.2693 0.3133 0.1475 0.1623 0.1712 0.1712 0.1712 0.2852 0.2039 0.2130 0.2364 0.2364 0.2626 0.2626 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.93455687 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399280.22235241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51816218 PAW double counting = 61914.05291833 -60292.94751616 entropy T*S EENTRO = 0.00087944 eigenvalues EBANDS = -2388.90877560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94602081 eV energy without entropy = -416.94690025 energy(sigma->0) = -416.94631396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12034 total energy-change (2. order) :-0.6778996E-01 (-0.2205478E-03) number of electron 674.0000014 magnetization 1.2163625 augmentation part 200.1216886 magnetization 1.2792040 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.378435 electrons x Angstroem Tr[quadrupol] -14407.570873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004190 eV added-field ion interaction -21.524313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21618E+00 rms(broyden)= 0.21618E+00 rms(prec ) = 0.22230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 3.1899 3.0278 3.0278 1.3970 1.3970 0.9788 0.9788 0.6288 0.8574 0.8574 0.9166 0.8636 0.8636 0.7293 0.5675 0.5675 0.2010 0.2010 0.4565 0.4565 0.5304 0.5304 0.5122 0.0616 0.4235 0.3606 0.3606 0.3259 0.3192 0.1602 0.1654 0.1713 0.1846 0.2827 0.2742 0.2626 0.2429 0.2125 0.2125 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.12367671 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399281.77940381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45881696 PAW double counting = 61911.31538367 -60290.20880097 entropy T*S EENTRO = 0.00081114 eigenvalues EBANDS = -2387.55040103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01381078 eV energy without entropy = -417.01462192 energy(sigma->0) = -417.01408116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14888 total energy-change (2. order) :-0.1054827E+00 (-0.1743660E-02) number of electron 674.0000014 magnetization 1.4433081 augmentation part 200.1190657 magnetization 1.3986853 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.374186 electrons x Angstroem Tr[quadrupol] -14407.723689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004096 eV added-field ion interaction -21.282633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15727E+00 rms(broyden)= 0.15727E+00 rms(prec ) = 0.16243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7373 4.1707 3.2081 3.2081 1.1223 1.1223 1.3385 1.3385 0.6729 0.8625 0.8625 0.9800 0.8665 0.8665 0.5587 0.5587 0.6600 0.6600 0.6608 0.1722 0.1722 0.5439 0.5439 0.5442 0.4627 0.0612 0.3635 0.3635 0.3305 0.1608 0.1646 0.1746 0.1746 0.3124 0.2026 0.2080 0.2201 0.2422 0.2824 0.2824 0.2669 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.36545029 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399284.57110968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38766700 PAW double counting = 61907.43354758 -60286.31526140 entropy T*S EENTRO = 0.00107853 eigenvalues EBANDS = -2385.04677238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11929351 eV energy without entropy = -417.12037204 energy(sigma->0) = -417.11965302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16517 total energy-change (2. order) :-0.3034361E+00 (-0.8033568E-02) number of electron 674.0000014 magnetization 1.2394954 augmentation part 200.1122240 magnetization 1.1238542 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.437843 electrons x Angstroem Tr[quadrupol] -14408.128817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005608 eV added-field ion interaction -24.903300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93273E-01 rms(broyden)= 0.93261E-01 rms(prec ) = 0.10691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7579 4.1986 3.3270 3.3270 1.2106 1.2106 0.7844 1.3475 1.3475 1.2489 0.8897 0.8897 0.9028 0.9028 0.7935 0.7935 0.5703 0.5703 0.7166 0.1736 0.1736 0.5949 0.4588 0.4588 0.5034 0.0589 0.3865 0.3865 0.1628 0.1628 0.1717 0.1765 0.3403 0.3278 0.3129 0.1998 0.2120 0.2202 0.2799 0.2799 0.2423 0.2543 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.74327094 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399294.15540004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10699223 PAW double counting = 61901.23152013 -60280.10451377 entropy T*S EENTRO = 0.00090941 eigenvalues EBANDS = -2371.87161507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42272963 eV energy without entropy = -417.42363904 energy(sigma->0) = -417.42303277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16616 total energy-change (2. order) :-0.1439503E+00 (-0.5290438E-02) number of electron 674.0000014 magnetization 0.8905296 augmentation part 200.1044493 magnetization 0.7822570 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.476017 electrons x Angstroem Tr[quadrupol] -14408.345361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006629 eV added-field ion interaction -25.654245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13044E+00 rms(broyden)= 0.13041E+00 rms(prec ) = 0.14134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 4.2012 3.3191 3.1782 1.2888 1.2888 1.5484 0.7800 1.3021 1.3021 1.0130 1.0130 0.8843 0.8843 0.8260 0.8260 0.5862 0.5862 0.6977 0.1738 0.1738 0.4625 0.4625 0.5188 0.5188 0.0590 0.4529 0.3817 0.3817 0.1628 0.1628 0.1717 0.1765 0.3351 0.3109 0.3109 0.2015 0.2115 0.2203 0.2807 0.2807 0.2445 0.2520 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.99130558 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399295.28232245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91099135 PAW double counting = 61896.99445620 -60275.89889819 entropy T*S EENTRO = 0.00112961 eigenvalues EBANDS = -2369.90944857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56667992 eV energy without entropy = -417.56780953 energy(sigma->0) = -417.56705645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14810 total energy-change (2. order) :-0.4661085E-01 (-0.7986698E-03) number of electron 674.0000014 magnetization 0.5381949 augmentation part 200.1143850 magnetization 0.4935740 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.460080 electrons x Angstroem Tr[quadrupol] -14407.972076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006193 eV added-field ion interaction -23.422639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11043E+00 rms(broyden)= 0.11042E+00 rms(prec ) = 0.12076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 4.2112 4.1046 2.4464 2.4464 1.3208 1.3208 0.7833 1.2404 1.2404 1.0726 1.0726 0.8682 0.8682 0.8297 0.8297 0.5683 0.5683 0.6658 0.6398 0.6398 0.1734 0.1734 0.4737 0.4737 0.4704 0.0595 0.3950 0.3950 0.3412 0.3412 0.1630 0.1630 0.1764 0.1717 0.2013 0.2121 0.2210 0.3117 0.2982 0.2807 0.2807 0.2423 0.2525 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.22334793 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399283.91207033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85425925 PAW double counting = 61897.11078728 -60276.01407321 entropy T*S EENTRO = 0.00104118 eigenvalues EBANDS = -2383.50268941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61329076 eV energy without entropy = -417.61433194 energy(sigma->0) = -417.61363782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15277 total energy-change (2. order) :-0.5504202E-01 (-0.1340903E-02) number of electron 674.0000014 magnetization 0.5922553 augmentation part 200.1217837 magnetization 0.5854757 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.440960 electrons x Angstroem Tr[quadrupol] -14407.459733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005689 eV added-field ion interaction -21.133589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99033E-01 rms(broyden)= 0.99025E-01 rms(prec ) = 0.11023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7709 3.6767 4.2149 2.8314 1.2850 1.2850 1.4703 1.4703 0.7294 1.0539 1.0539 0.8581 0.8581 0.7800 0.7800 0.7650 0.5705 0.5705 0.1742 0.1742 0.5083 0.5083 0.4991 0.4991 0.0791 0.3998 0.3771 0.1636 0.1692 0.1692 0.3323 0.3210 0.2028 0.2767 0.2767 0.2749 0.2113 0.2540 0.2540 0.2290 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.51290251 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399268.87300014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79554873 PAW double counting = 61896.28092139 -60275.16093589 entropy T*S EENTRO = 0.00060426 eigenvalues EBANDS = -2400.85048019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66833279 eV energy without entropy = -417.66893705 energy(sigma->0) = -417.66853421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14002 total energy-change (2. order) :-0.2705463E-01 (-0.5206340E-03) number of electron 674.0000014 magnetization 0.6187279 augmentation part 200.1252557 magnetization 0.5824408 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.416991 electrons x Angstroem Tr[quadrupol] -14407.090725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005087 eV added-field ion interaction -18.740682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80615E-01 rms(broyden)= 0.80611E-01 rms(prec ) = 0.91086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7780 3.7218 4.4556 3.1054 1.3030 1.3030 0.7632 1.4223 1.4223 1.1183 1.1183 0.8727 0.8727 0.7657 0.7657 0.7397 0.5758 0.5758 0.1712 0.1712 0.5716 0.5003 0.5003 0.4953 0.0789 0.4117 0.4117 0.3749 0.3282 0.3187 0.1645 0.1693 0.1693 0.2789 0.2789 0.2678 0.2525 0.2313 0.2313 0.2121 0.2029 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.90641034 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399258.58127437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76438316 PAW double counting = 61900.54124202 -60279.42867961 entropy T*S EENTRO = 0.00117241 eigenvalues EBANDS = -2413.52474791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69538741 eV energy without entropy = -417.69655982 energy(sigma->0) = -417.69577821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13220 total energy-change (2. order) :-0.2709320E-02 (-0.6316786E-03) number of electron 674.0000014 magnetization 0.5015519 augmentation part 200.1248181 magnetization 0.4471260 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.425140 electrons x Angstroem Tr[quadrupol] -14407.065241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005288 eV added-field ion interaction -19.106942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10560E+00 rms(broyden)= 0.10560E+00 rms(prec ) = 0.11351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8025 4.9831 3.7361 3.4665 1.3021 1.3021 1.3892 1.3892 1.3120 1.3120 0.7561 0.8545 0.8545 0.8579 0.8084 0.6677 0.6677 0.6047 0.6047 0.1715 0.1715 0.5125 0.5125 0.4917 0.4917 0.0786 0.4232 0.3790 0.1642 0.1685 0.1685 0.1952 0.2031 0.2108 0.2320 0.2320 0.3309 0.3199 0.2525 0.2810 0.2810 0.2634 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.53994980 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399257.62105983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74977040 PAW double counting = 61899.14708616 -60278.02218389 entropy T*S EENTRO = 0.00086193 eigenvalues EBANDS = -2414.11862785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69809673 eV energy without entropy = -417.69895866 energy(sigma->0) = -417.69838404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12688 total energy-change (2. order) :-0.2979258E-01 (-0.2232334E-03) number of electron 674.0000014 magnetization 0.4438631 augmentation part 200.1287113 magnetization 0.3942400 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.414108 electrons x Angstroem Tr[quadrupol] -14406.756109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005017 eV added-field ion interaction -17.375567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92758E-01 rms(broyden)= 0.92757E-01 rms(prec ) = 0.10061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 5.9450 3.7492 3.7512 1.2989 1.2989 1.5376 1.5376 1.4310 1.4310 0.7593 0.8429 0.8429 0.9004 0.7809 0.7417 0.7417 0.5691 0.5691 0.1701 0.1701 0.5229 0.5229 0.5379 0.4637 0.4637 0.0775 0.4275 0.3793 0.1641 0.1686 0.1686 0.3284 0.3193 0.1904 0.2036 0.2104 0.2321 0.2321 0.2551 0.2603 0.2796 0.2796 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.27159549 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399248.92372251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71256658 PAW double counting = 61901.62870959 -60280.49560449 entropy T*S EENTRO = 0.00105169 eigenvalues EBANDS = -2424.54859220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72788931 eV energy without entropy = -417.72894099 energy(sigma->0) = -417.72823987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12229 total energy-change (2. order) :-0.4170893E-01 (-0.1121223E-03) number of electron 674.0000014 magnetization 0.4475614 augmentation part 200.1322321 magnetization 0.3982848 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.404840 electrons x Angstroem Tr[quadrupol] -14406.450653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004795 eV added-field ion interaction -16.986683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86802E-01 rms(broyden)= 0.86801E-01 rms(prec ) = 0.93815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8587 6.7495 3.6856 3.8310 1.2990 1.2990 1.6125 1.6125 1.4874 1.4874 0.8049 0.8656 0.8656 0.9522 0.7935 0.7935 0.7105 0.7105 0.5717 0.5717 0.1647 0.1647 0.5196 0.5196 0.4817 0.4817 0.0802 0.4223 0.3767 0.1641 0.1692 0.1692 0.1842 0.3320 0.2035 0.2103 0.2306 0.2306 0.3160 0.3031 0.2830 0.2830 0.2514 0.2585 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.66070215 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399241.99657491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66461001 PAW double counting = 61905.23288945 -60284.12101077 entropy T*S EENTRO = 0.00098035 eigenvalues EBANDS = -2431.83730106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76959823 eV energy without entropy = -417.77057858 energy(sigma->0) = -417.76992502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.5471282E-01 (-0.6775462E-04) number of electron 674.0000014 magnetization 0.4220337 augmentation part 200.1366259 magnetization 0.3587124 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.393341 electrons x Angstroem Tr[quadrupol] -14406.205866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004526 eV added-field ion interaction -16.504207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82157E-01 rms(broyden)= 0.82157E-01 rms(prec ) = 0.87454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 7.7492 2.6605 1.6883 1.6883 1.2593 1.2593 1.7927 1.2391 1.2391 1.2673 1.2673 0.8324 0.7915 0.7915 0.6614 0.6614 0.6935 0.1560 0.1560 0.5552 0.5552 0.4648 0.4648 0.0877 0.4070 0.4070 0.3533 0.3250 0.1675 0.1702 0.1822 0.2000 0.1944 0.3004 0.2884 0.2425 0.2548 0.2548 0.2589 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.14344634 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399236.56541181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61007647 PAW double counting = 61907.53855101 -60286.43606439 entropy T*S EENTRO = 0.00111256 eigenvalues EBANDS = -2437.74212778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82431105 eV energy without entropy = -417.82542361 energy(sigma->0) = -417.82468191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.2242769E-01 (-0.2350355E-04) number of electron 674.0000014 magnetization 0.3900993 augmentation part 200.1394810 magnetization 0.3256831 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.390422 electrons x Angstroem Tr[quadrupol] -14406.100706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004459 eV added-field ion interaction -16.381717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82052E-01 rms(broyden)= 0.82052E-01 rms(prec ) = 0.87230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 8.3274 2.6971 1.6488 1.6488 1.9196 1.2591 1.2591 1.2414 1.2414 1.2950 1.2950 0.8481 0.8481 0.7866 0.6496 0.6496 0.7169 0.5596 0.5596 0.4700 0.4700 0.1666 0.1666 0.0837 0.4265 0.3597 0.3597 0.3496 0.1681 0.1689 0.3257 0.1811 0.1976 0.2014 0.3037 0.2850 0.2390 0.2676 0.2481 0.2565 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26600373 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399234.30782143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58699221 PAW double counting = 61907.76156758 -60286.65675740 entropy T*S EENTRO = 0.00106258 eigenvalues EBANDS = -2440.12389256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84673874 eV energy without entropy = -417.84780133 energy(sigma->0) = -417.84709294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.1950495E-01 (-0.7103615E-04) number of electron 674.0000014 magnetization 0.3462948 augmentation part 200.1424918 magnetization 0.2827859 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.380015 electrons x Angstroem Tr[quadrupol] -14405.936293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004225 eV added-field ion interaction -15.945039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72614E-01 rms(broyden)= 0.72613E-01 rms(prec ) = 0.77549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8848 8.9203 2.8521 1.6062 1.6062 2.1970 1.2477 1.2477 1.3655 1.3655 1.2413 1.2413 1.0840 0.8162 0.8162 0.7520 0.6564 0.6564 0.5109 0.5109 0.5786 0.5786 0.1659 0.1659 0.4874 0.0841 0.3649 0.3649 0.3544 0.3257 0.1682 0.1682 0.1742 0.1797 0.2034 0.2110 0.3089 0.2955 0.2426 0.2705 0.2558 0.2558 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.70291576 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399230.61082730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57074712 PAW double counting = 61908.89043278 -60287.78580208 entropy T*S EENTRO = 0.00110778 eigenvalues EBANDS = -2444.26092429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86624369 eV energy without entropy = -417.86735147 energy(sigma->0) = -417.86661295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11918 total energy-change (2. order) :-0.1266769E-01 (-0.1112747E-03) number of electron 674.0000014 magnetization 0.3111960 augmentation part 200.1464749 magnetization 0.2512104 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.365279 electrons x Angstroem Tr[quadrupol] -14405.720788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003904 eV added-field ion interaction -15.326746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60907E-01 rms(broyden)= 0.60907E-01 rms(prec ) = 0.65629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 9.0656 3.0226 1.9459 2.4359 1.2518 1.2475 1.2475 1.2760 1.2760 1.3793 1.3793 1.1278 0.8568 0.8568 0.7601 0.6523 0.6523 0.5379 0.5379 0.5877 0.5877 0.5332 0.1752 0.1752 0.0788 0.3498 0.3498 0.3635 0.3635 0.1672 0.1672 0.1720 0.1883 0.1883 0.2098 0.3255 0.3088 0.2429 0.2458 0.2852 0.2689 0.2689 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.32152978 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399225.85768571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56503044 PAW double counting = 61910.28891414 -60289.18475318 entropy T*S EENTRO = 0.00111892 eigenvalues EBANDS = -2449.63917233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87891139 eV energy without entropy = -417.88003031 energy(sigma->0) = -417.87928436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.1950348E-02 (-0.3699264E-04) number of electron 674.0000014 magnetization 0.2697432 augmentation part 200.1490741 magnetization 0.2142996 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.355609 electrons x Angstroem Tr[quadrupol] -14405.585929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003700 eV added-field ion interaction -14.921018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54568E-01 rms(broyden)= 0.54568E-01 rms(prec ) = 0.59145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 9.3238 3.3951 2.0102 2.5598 1.2227 1.2537 1.2537 1.2773 1.2773 1.3688 1.3688 1.0029 0.9194 0.9194 0.7881 0.6562 0.6562 0.5596 0.5596 0.6262 0.5963 0.5963 0.1789 0.1789 0.0773 0.3819 0.3819 0.3930 0.3886 0.1660 0.1660 0.1705 0.1904 0.1874 0.2109 0.3287 0.3192 0.3079 0.2821 0.2426 0.2482 0.2653 0.2653 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.72746172 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399222.88904263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56816158 PAW double counting = 61910.93191592 -60289.82688093 entropy T*S EENTRO = 0.00110098 eigenvalues EBANDS = -2453.01968492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88086173 eV energy without entropy = -417.88196272 energy(sigma->0) = -417.88122873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9634 total energy-change (2. order) :-0.3528183E-03 (-0.1416606E-04) number of electron 674.0000014 magnetization 0.1850851 augmentation part 200.1512589 magnetization 0.1368015 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.348466 electrons x Angstroem Tr[quadrupol] -14405.478613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003552 eV added-field ion interaction -14.621301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51679E-01 rms(broyden)= 0.51679E-01 rms(prec ) = 0.56014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 7.5584 3.3647 2.5439 1.1404 1.1404 1.0208 1.0208 1.3951 1.3951 1.3716 1.0449 0.9649 0.9649 0.8984 0.7668 0.5233 0.5233 0.6933 0.6200 0.6200 0.0899 0.0899 0.4991 0.4466 0.4321 0.3607 0.1639 0.1837 0.1781 0.3364 0.3301 0.3098 0.2098 0.2136 0.2344 0.2677 0.2677 0.2741 0.2526 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.02732627 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399220.52443247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57126368 PAW double counting = 61911.11052709 -60290.00403225 entropy T*S EENTRO = 0.00111007 eigenvalues EBANDS = -2455.68908347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88121455 eV energy without entropy = -417.88232462 energy(sigma->0) = -417.88158457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12975 total energy-change (2. order) : 0.3994385E-02 (-0.2159249E-03) number of electron 674.0000014 magnetization 0.1589553 augmentation part 200.1545485 magnetization 0.1270834 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.331450 electrons x Angstroem Tr[quadrupol] -14405.223883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003214 eV added-field ion interaction -13.907331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36208E-01 rms(broyden)= 0.36208E-01 rms(prec ) = 0.42127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8888 8.2919 3.6315 2.5068 1.1354 1.1354 1.0253 1.0253 1.3954 1.3954 1.3621 1.0434 0.9809 0.9809 0.8811 0.8811 0.7410 0.6757 0.6757 0.4737 0.4737 0.5468 0.0852 0.0852 0.4813 0.4494 0.3605 0.3605 0.1633 0.1764 0.1844 0.1975 0.2121 0.2121 0.3258 0.3141 0.2387 0.2525 0.2676 0.2676 0.2745 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.74163488 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399215.01431184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58393253 PAW double counting = 61912.19922430 -60291.09128022 entropy T*S EENTRO = 0.00105487 eigenvalues EBANDS = -2461.92358122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87722017 eV energy without entropy = -417.87827503 energy(sigma->0) = -417.87757179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.2118690E-02 (-0.3221139E-04) number of electron 674.0000014 magnetization 0.1495204 augmentation part 200.1580945 magnetization 0.1199786 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.313550 electrons x Angstroem Tr[quadrupol] -14404.544331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002876 eV added-field ion interaction -22.511455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32454E-01 rms(broyden)= 0.32453E-01 rms(prec ) = 0.36798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 8.4856 3.6657 2.5082 1.1224 1.1224 1.0290 1.0290 1.4288 1.4288 1.3741 1.0293 1.0293 1.0339 0.9101 0.9101 0.6981 0.6981 0.7479 0.5265 0.5265 0.5460 0.4819 0.4819 0.0916 0.0916 0.4078 0.3619 0.3379 0.3213 0.1632 0.1829 0.1812 0.1812 0.2129 0.2129 0.3032 0.2379 0.2521 0.2597 0.2684 0.2684 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.13784883 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399210.80518166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58484925 PAW double counting = 61912.98097258 -60291.87652448 entropy T*S EENTRO = 0.00108608 eigenvalues EBANDS = -2457.52849600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87933886 eV energy without entropy = -417.88042493 energy(sigma->0) = -417.87970088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.7823496E-03 (-0.1771573E-04) number of electron 674.0000014 magnetization 0.1384223 augmentation part 200.1604548 magnetization 0.1090796 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.302428 electrons x Angstroem Tr[quadrupol] -14404.225703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002676 eV added-field ion interaction -25.322238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29531E-01 rms(broyden)= 0.29530E-01 rms(prec ) = 0.33640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 8.8514 3.8067 2.5085 1.1621 1.1621 1.7372 1.0261 1.0261 1.4054 1.3711 1.1705 1.0373 1.0063 1.0063 0.8596 0.7475 0.6893 0.6893 0.5779 0.5779 0.6188 0.5061 0.5061 0.0872 0.0872 0.4047 0.3575 0.3575 0.1611 0.1800 0.1800 0.1855 0.2027 0.3199 0.3087 0.2292 0.2292 0.2451 0.2518 0.2826 0.2682 0.2682 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.32726599 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399207.27621320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58611192 PAW double counting = 61913.93186379 -60292.83248244 entropy T*S EENTRO = 0.00109501 eigenvalues EBANDS = -2458.24230412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87855651 eV energy without entropy = -417.87965152 energy(sigma->0) = -417.87892151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.1272981E-02 (-0.1580019E-04) number of electron 674.0000014 magnetization 0.1318457 augmentation part 200.1624737 magnetization 0.1044998 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.292732 electrons x Angstroem Tr[quadrupol] -14404.186140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002507 eV added-field ion interaction -22.763648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27885E-01 rms(broyden)= 0.27885E-01 rms(prec ) = 0.31848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 9.0905 4.1729 2.5197 1.1848 1.1848 1.9198 1.0780 1.0780 1.3644 1.3644 1.3398 1.0585 0.9851 0.9851 0.8490 0.7236 0.7236 0.7468 0.6075 0.6075 0.6126 0.0733 0.0733 0.5052 0.5052 0.4220 0.3625 0.3625 0.3479 0.1618 0.1734 0.1792 0.1848 0.1848 0.2081 0.3206 0.3094 0.2315 0.2387 0.2760 0.2730 0.2684 0.2684 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.88602435 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399203.93786779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58885703 PAW double counting = 61914.74636331 -60293.65069369 entropy T*S EENTRO = 0.00107819 eigenvalues EBANDS = -2464.13715146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87728352 eV energy without entropy = -417.87836171 energy(sigma->0) = -417.87764292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8166 total energy-change (2. order) : 0.1251417E-02 (-0.5483167E-05) number of electron 674.0000014 magnetization -0.0264587 augmentation part 200.1636256 magnetization -0.0520236 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.286436 electrons x Angstroem Tr[quadrupol] -14404.197985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002400 eV added-field ion interaction -20.564758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27590E-01 rms(broyden)= 0.27590E-01 rms(prec ) = 0.31234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 6.5251 2.7893 2.1111 1.2870 1.2870 1.6913 1.6913 1.3623 1.3623 1.1198 0.9665 0.9315 0.9315 0.7909 0.7339 0.7013 0.7013 0.6303 0.6303 0.5483 0.0779 0.4761 0.3945 0.3945 0.3721 0.1512 0.1692 0.1777 0.1777 0.1771 0.2030 0.2261 0.3199 0.3067 0.2519 0.2553 0.2723 0.2723 0.2772 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.08502174 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399201.94268816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59066021 PAW double counting = 61915.21787524 -60294.12532684 entropy T*S EENTRO = 0.00107662 eigenvalues EBANDS = -2468.32875746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87603211 eV energy without entropy = -417.87710873 energy(sigma->0) = -417.87639098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16538 total energy-change (2. order) : 0.2834510E-01 (-0.9607057E-03) number of electron 674.0000014 magnetization -0.0079350 augmentation part 200.1801438 magnetization -0.0128935 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.208340 electrons x Angstroem Tr[quadrupol] -14403.466297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001270 eV added-field ion interaction -10.606557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10719E-01 rms(broyden)= 0.10701E-01 rms(prec ) = 0.12021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 7.1719 3.1120 2.1963 1.2783 1.2783 1.6926 1.6926 1.3207 1.3207 1.2335 0.9914 0.9119 0.9119 0.8969 0.8081 0.6204 0.6204 0.6760 0.6760 0.6316 0.4997 0.0761 0.3983 0.3798 0.3798 0.1652 0.1789 0.1789 0.1707 0.1768 0.1992 0.3202 0.3202 0.2281 0.3069 0.2855 0.2855 0.2812 0.2666 0.2516 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.04435329 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399177.59545491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64401897 PAW double counting = 61920.78220628 -60299.70918000 entropy T*S EENTRO = 0.00114197 eigenvalues EBANDS = -2502.64087915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84768700 eV energy without entropy = -417.84882898 energy(sigma->0) = -417.84806766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) :-0.1570994E-01 (-0.1820441E-04) number of electron 674.0000014 magnetization 0.0039504 augmentation part 200.1783698 magnetization -0.0009737 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.205706 electrons x Angstroem Tr[quadrupol] -14403.659724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001238 eV added-field ion interaction -8.017482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13342E-01 rms(broyden)= 0.13341E-01 rms(prec ) = 0.16225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 7.7564 3.1551 2.1749 1.2872 1.2872 1.7027 1.7027 1.3430 1.3430 1.2855 1.0943 0.9200 0.9200 0.8571 0.8436 0.7311 0.7311 0.6418 0.6418 0.6847 0.0503 0.5042 0.4383 0.3731 0.3731 0.3773 0.1652 0.1779 0.1779 0.1707 0.1761 0.1897 0.3216 0.3216 0.3052 0.2316 0.2761 0.2761 0.2800 0.2657 0.2528 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63345968 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399179.00321360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62303382 PAW double counting = 61920.39467686 -60299.31879746 entropy T*S EENTRO = 0.00109468 eigenvalues EBANDS = -2503.81975745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86339694 eV energy without entropy = -417.86449162 energy(sigma->0) = -417.86376183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8180 total energy-change (2. order) :-0.1753971E-02 (-0.6216972E-05) number of electron 674.0000014 magnetization 0.0045362 augmentation part 200.1791321 magnetization -0.0010925 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.195105 electrons x Angstroem Tr[quadrupol] -14403.611489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001114 eV added-field ion interaction -6.440039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12144E-01 rms(broyden)= 0.12143E-01 rms(prec ) = 0.15063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 7.9118 3.1272 2.0559 2.0559 1.2804 1.2804 1.5918 1.4203 1.4203 1.4255 1.1603 0.9258 0.9258 0.8499 0.8499 0.7433 0.7433 0.6993 0.6376 0.6376 0.5455 0.5455 0.0523 0.3812 0.3812 0.3761 0.3761 0.1611 0.1768 0.1768 0.1704 0.1736 0.1885 0.2195 0.3204 0.2456 0.3051 0.2967 0.2533 0.2752 0.2752 0.2654 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21102673 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399176.77054185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62012454 PAW double counting = 61920.86460603 -60299.78975918 entropy T*S EENTRO = 0.00111857 eigenvalues EBANDS = -2507.62783229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86515091 eV energy without entropy = -417.86626948 energy(sigma->0) = -417.86552377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7983 total energy-change (2. order) :-0.1680037E-03 (-0.5319739E-05) number of electron 674.0000014 magnetization 0.0051964 augmentation part 200.1803461 magnetization 0.0001639 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.186215 electrons x Angstroem Tr[quadrupol] -14403.535497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -5.590996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10670E-01 rms(broyden)= 0.10669E-01 rms(prec ) = 0.13346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 7.9188 2.9702 2.3141 2.3141 1.2783 1.2783 1.5648 1.5648 1.4458 1.3921 1.0825 0.9607 0.9358 0.8471 0.8471 0.7432 0.7432 0.7027 0.7027 0.6367 0.6367 0.5628 0.0619 0.4210 0.4210 0.3788 0.3631 0.1661 0.1782 0.1782 0.1715 0.1707 0.1889 0.3250 0.3250 0.2214 0.3046 0.2989 0.2834 0.2708 0.2708 0.2461 0.2655 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06016954 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399174.57522236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61943378 PAW double counting = 61921.21635727 -60300.14234819 entropy T*S EENTRO = 0.00111485 eigenvalues EBANDS = -2510.67093033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86531891 eV energy without entropy = -417.86643376 energy(sigma->0) = -417.86569053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8177 total energy-change (2. order) : 0.3743348E-04 (-0.6270432E-05) number of electron 674.0000014 magnetization -0.0010834 augmentation part 200.1818426 magnetization -0.0060369 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.175976 electrons x Angstroem Tr[quadrupol] -14403.435482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction -4.758550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81624E-02 rms(broyden)= 0.81622E-02 rms(prec ) = 0.99564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 7.5104 2.8096 2.1774 1.2667 1.2667 1.5951 1.5951 1.2655 1.2655 1.0573 1.0573 0.9203 0.8843 0.8843 0.6429 0.6429 0.7351 0.6994 0.6570 0.6322 0.0654 0.4567 0.4222 0.3918 0.3786 0.1871 0.1720 0.1720 0.1773 0.1773 0.2128 0.3188 0.3188 0.3175 0.2996 0.2841 0.2509 0.2564 0.2653 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89272333 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399171.90895301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61885362 PAW double counting = 61921.55542998 -60300.48108345 entropy T*S EENTRO = 0.00110734 eigenvalues EBANDS = -2514.16946584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86528148 eV energy without entropy = -417.86638882 energy(sigma->0) = -417.86565060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12711 total energy-change (2. order) : 0.1410986E-02 (-0.8054818E-04) number of electron 674.0000014 magnetization 0.0060759 augmentation part 200.1875909 magnetization 0.0030275 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.139479 electrons x Angstroem Tr[quadrupol] -14402.684552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -9.597782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24942E-02 rms(broyden)= 0.24871E-02 rms(prec ) = 0.28893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 8.2114 2.8686 2.1790 1.2656 1.2656 1.5930 1.5930 1.2759 1.2759 1.0980 1.0980 0.9816 0.8601 0.8601 0.6420 0.6420 0.7736 0.7210 0.7095 0.6574 0.0668 0.5046 0.4383 0.3951 0.3777 0.1717 0.1717 0.1757 0.1776 0.1857 0.2097 0.3378 0.3181 0.3181 0.3157 0.2987 0.2825 0.2507 0.2563 0.2721 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.05382832 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.84333486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62162669 PAW double counting = 61922.94945754 -60301.87436130 entropy T*S EENTRO = 0.00113925 eigenvalues EBANDS = -2519.39833268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86387049 eV energy without entropy = -417.86500975 energy(sigma->0) = -417.86425025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7521 total energy-change (2. order) :-0.1345001E-02 (-0.2922477E-05) number of electron 674.0000014 magnetization 0.0101137 augmentation part 200.1878908 magnetization 0.0066357 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.131076 electrons x Angstroem Tr[quadrupol] -14402.541614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -11.757112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36780E-02 rms(broyden)= 0.36771E-02 rms(prec ) = 0.52882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 8.3230 2.8683 2.2440 1.2625 1.2625 1.7683 1.5298 1.2962 1.2174 1.2174 1.0723 1.0053 0.9226 0.9226 0.7575 0.7575 0.7273 0.7273 0.7172 0.6499 0.5186 0.0648 0.4264 0.4264 0.3795 0.3795 0.1859 0.1718 0.1718 0.1772 0.1754 0.2069 0.3199 0.3199 0.3096 0.3096 0.2906 0.2514 0.2568 0.2632 0.2719 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.89456489 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.35181272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61927910 PAW double counting = 61922.90686803 -60301.83028315 entropy T*S EENTRO = 0.00113327 eigenvalues EBANDS = -2517.73107147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86521550 eV energy without entropy = -417.86634877 energy(sigma->0) = -417.86559325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6635 total energy-change (2. order) :-0.5697101E-03 (-0.7635684E-06) number of electron 674.0000014 magnetization 0.0087607 augmentation part 200.1878006 magnetization 0.0048041 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.129950 electrons x Angstroem Tr[quadrupol] -14402.489873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -12.819288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19513E-02 rms(broyden)= 0.19510E-02 rms(prec ) = 0.27553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 8.3472 2.9010 2.2735 2.0817 1.2624 1.2624 1.5084 1.5084 1.2714 1.2714 1.0562 1.0562 0.9626 0.8796 0.7555 0.7555 0.7225 0.7225 0.6720 0.6720 0.6189 0.0544 0.4628 0.4399 0.3929 0.3817 0.1868 0.1715 0.1715 0.1760 0.1754 0.2045 0.3523 0.3180 0.3127 0.3127 0.3124 0.2476 0.2571 0.2597 0.2866 0.2709 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83239808 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.56758387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61878948 PAW double counting = 61922.79366690 -60301.71406181 entropy T*S EENTRO = 0.00112533 eigenvalues EBANDS = -2516.45622585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86578521 eV energy without entropy = -417.86691054 energy(sigma->0) = -417.86616032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6776 total energy-change (2. order) :-0.5471394E-03 (-0.9614813E-06) number of electron 674.0000014 magnetization 0.0045694 augmentation part 200.1880310 magnetization 0.0013963 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.128282 electrons x Angstroem Tr[quadrupol] -14402.456759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -13.037573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13484E-02 rms(broyden)= 0.13479E-02 rms(prec ) = 0.17386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 8.4032 2.9206 2.4498 2.2377 1.2752 1.2752 1.6315 1.6315 1.2785 1.2785 1.0426 1.0426 0.9421 0.9421 0.8636 0.7222 0.7222 0.7537 0.6883 0.6883 0.6502 0.0356 0.4542 0.4542 0.4116 0.3951 0.3685 0.1715 0.1715 0.1758 0.1758 0.1875 0.2033 0.3328 0.3328 0.3112 0.3112 0.3100 0.2493 0.2569 0.2604 0.2869 0.2798 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.61412570 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.21438056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61757684 PAW double counting = 61922.79941586 -60301.71765878 entropy T*S EENTRO = 0.00111797 eigenvalues EBANDS = -2516.59263591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86633235 eV energy without entropy = -417.86745031 energy(sigma->0) = -417.86670500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5590 total energy-change (2. order) :-0.1807934E-03 (-0.3519091E-06) number of electron 674.0000014 magnetization 0.0033262 augmentation part 200.1882273 magnetization 0.0011869 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.126669 electrons x Angstroem Tr[quadrupol] -14402.436315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -13.251512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62859E-03 rms(broyden)= 0.62800E-03 rms(prec ) = 0.70856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 8.4122 2.5196 2.5196 2.0431 1.2061 1.2061 1.5152 1.4244 1.2956 1.1323 0.9960 0.9960 0.9101 0.7433 0.7433 0.7741 0.7626 0.6704 0.0384 0.5486 0.4930 0.4930 0.4312 0.1705 0.1745 0.1755 0.1775 0.1898 0.2060 0.3452 0.3452 0.3256 0.3256 0.3172 0.3172 0.2526 0.2601 0.2908 0.2778 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.40019862 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.06132230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61715530 PAW double counting = 61922.88826605 -60301.80662972 entropy T*S EENTRO = 0.00112473 eigenvalues EBANDS = -2516.53141235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86651314 eV energy without entropy = -417.86763787 energy(sigma->0) = -417.86688805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5794 total energy-change (2. order) :-0.2713183E-03 (-0.3544943E-06) number of electron 674.0000014 magnetization 0.0019271 augmentation part 200.1881201 magnetization 0.0003878 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.130106 electrons x Angstroem Tr[quadrupol] -14402.693149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction -8.564627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22933E-02 rms(broyden)= 0.22930E-02 rms(prec ) = 0.33576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 8.4177 2.8420 2.5612 2.0740 1.2175 1.2175 1.4572 1.4572 1.2901 1.1311 1.1085 0.9801 0.9262 0.8245 0.7610 0.7610 0.0293 0.7203 0.6707 0.5871 0.5239 0.5067 0.5067 0.3684 0.3684 0.1898 0.1702 0.1776 0.1740 0.1740 0.2062 0.3328 0.3185 0.3185 0.3114 0.2519 0.2573 0.2910 0.2874 0.2718 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.08705769 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.30328633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61713946 PAW double counting = 61922.94125214 -60301.85926949 entropy T*S EENTRO = 0.00111175 eigenvalues EBANDS = -2520.97689622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86678446 eV energy without entropy = -417.86789621 energy(sigma->0) = -417.86715504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3799 total energy-change (2. order) :-0.8925264E-04 (-0.1112649E-06) number of electron 674.0000014 magnetization -0.0005220 augmentation part 200.1881479 magnetization -0.0017767 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.129998 electrons x Angstroem Tr[quadrupol] -14402.835206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -5.842475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88756E-03 rms(broyden)= 0.88718E-03 rms(prec ) = 0.12756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 8.4626 3.3683 2.5690 2.0947 1.2234 1.2234 1.5097 1.5097 1.4052 1.2578 1.1298 0.9636 0.9636 0.8944 0.7645 0.7645 0.6850 0.6850 0.6610 0.0199 0.5262 0.5262 0.5063 0.3845 0.3648 0.3648 0.1701 0.1737 0.1737 0.1780 0.1902 0.2017 0.3346 0.3194 0.3194 0.3124 0.2939 0.2515 0.2581 0.2789 0.2696 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80921010 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.42803664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61713927 PAW double counting = 61922.95986826 -60301.87783132 entropy T*S EENTRO = 0.00111941 eigenvalues EBANDS = -2523.57444933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86687371 eV energy without entropy = -417.86799312 energy(sigma->0) = -417.86724685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6404 total energy-change (2. order) :-0.2948008E-03 (-0.5930497E-06) number of electron 674.0000014 magnetization -0.0005308 augmentation part 200.1881717 magnetization -0.0010729 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.128965 electrons x Angstroem Tr[quadrupol] -14402.924664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction -4.256899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15670E-02 rms(broyden)= 0.15666E-02 rms(prec ) = 0.22825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 8.4981 3.9379 2.5961 2.0952 1.2247 1.2247 1.6067 1.6067 1.3968 1.2870 1.1326 0.9670 0.9374 0.9374 0.9075 0.0079 0.7093 0.7093 0.7546 0.6575 0.6326 0.5176 0.5176 0.4707 0.1702 0.1774 0.1742 0.1734 0.1899 0.2006 0.3773 0.3561 0.3382 0.3211 0.3211 0.3289 0.3108 0.2941 0.2515 0.2569 0.2672 0.2766 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39479464 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.59860169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61675238 PAW double counting = 61923.00174389 -60301.91962198 entropy T*S EENTRO = 0.00113292 eigenvalues EBANDS = -2524.98947522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86716851 eV energy without entropy = -417.86830143 energy(sigma->0) = -417.86754615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4114 total energy-change (2. order) :-0.1638086E-03 (-0.1940783E-06) number of electron 674.0000014 magnetization -0.0004129 augmentation part 200.1881289 magnetization -0.0008255 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.128982 electrons x Angstroem Tr[quadrupol] -14402.968809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction -3.487774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11928E-02 rms(broyden)= 0.11925E-02 rms(prec ) = 0.17412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 8.5293 4.2536 2.5927 2.1317 1.2275 1.2275 1.6241 1.6241 1.4036 1.3547 1.1332 1.0279 1.0279 0.9725 0.9032 0.0094 0.7613 0.7613 0.6967 0.6967 0.6553 0.5513 0.5157 0.5157 0.4227 0.1698 0.1774 0.1742 0.1735 0.1900 0.1995 0.3772 0.3651 0.3363 0.3207 0.3207 0.3193 0.3111 0.2928 0.2516 0.2569 0.2654 0.2765 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16391927 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.68700079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61653411 PAW double counting = 61923.03167348 -60301.94959478 entropy T*S EENTRO = 0.00112943 eigenvalues EBANDS = -2525.67009958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86733232 eV energy without entropy = -417.86846175 energy(sigma->0) = -417.86770880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3697 total energy-change (2. order) :-0.9291808E-04 (-0.1168755E-06) number of electron 674.0000014 magnetization -0.0003215 augmentation part 200.1881287 magnetization -0.0006965 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.128889 electrons x Angstroem Tr[quadrupol] -14402.967967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction -3.485279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47500E-03 rms(broyden)= 0.47435E-03 rms(prec ) = 0.66933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 8.0589 4.3583 2.2196 1.8618 1.6088 1.6088 1.5128 1.4076 1.3204 1.1346 0.9696 0.9696 0.9273 0.8286 0.8286 0.0094 0.6808 0.6808 0.6349 0.6064 0.4856 0.4856 0.3897 0.1701 0.1739 0.1830 0.1769 0.1992 0.2183 0.3681 0.3471 0.3269 0.3269 0.3167 0.3167 0.2520 0.2936 0.2744 0.2744 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16641447 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.65173230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61629012 PAW double counting = 61923.06814910 -60301.98618923 entropy T*S EENTRO = 0.00112573 eigenvalues EBANDS = -2525.70758967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86742524 eV energy without entropy = -417.86855097 energy(sigma->0) = -417.86780048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3973 total energy-change (2. order) :-0.8108322E-04 (-0.1225885E-06) number of electron 674.0000014 magnetization -0.0003668 augmentation part 200.1881138 magnetization -0.0006865 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.128597 electrons x Angstroem Tr[quadrupol] -14402.815160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -6.546855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59213E-03 rms(broyden)= 0.59165E-03 rms(prec ) = 0.85193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 8.1676 5.2391 2.2142 2.2142 1.6143 1.6143 1.5286 1.4334 1.3211 1.1274 0.9901 0.9901 0.9030 0.9030 0.7868 0.7868 0.6808 0.6808 0.0094 0.6069 0.4889 0.4889 0.4299 0.3924 0.1701 0.1738 0.1767 0.1825 0.1986 0.2170 0.3527 0.3527 0.3249 0.3249 0.2517 0.2687 0.2748 0.2748 0.3126 0.2937 0.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.10484140 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.68163917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61616507 PAW double counting = 61923.08185423 -60302.00001034 entropy T*S EENTRO = 0.00112752 eigenvalues EBANDS = -2522.61595158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86750632 eV energy without entropy = -417.86863384 energy(sigma->0) = -417.86788216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) :-0.8450558E-04 (-0.1493468E-06) number of electron 674.0000014 magnetization -0.0006508 augmentation part 200.1881278 magnetization -0.0008655 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.128206 electrons x Angstroem Tr[quadrupol] -14402.793798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -6.909456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16756E-03 rms(broyden)= 0.16578E-03 rms(prec ) = 0.20911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 8.1634 6.0412 2.4310 2.1800 1.6110 1.6110 1.5579 1.5579 1.3531 1.1409 1.1409 0.9672 0.9672 0.9348 0.0095 0.8088 0.8088 0.6919 0.6919 0.6796 0.5659 0.4888 0.4888 0.3945 0.1697 0.1732 0.1767 0.1824 0.1982 0.2120 0.3691 0.3415 0.3375 0.3195 0.3195 0.3065 0.3065 0.2508 0.2865 0.2743 0.2726 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.74224334 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.61291114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61587586 PAW double counting = 61923.10044496 -60302.01870296 entropy T*S EENTRO = 0.00112458 eigenvalues EBANDS = -2522.32177203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86759083 eV energy without entropy = -417.86871541 energy(sigma->0) = -417.86796569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3752 total energy-change (2. order) :-0.3501244E-04 (-0.1013847E-06) number of electron 674.0000014 magnetization -0.0006740 augmentation part 200.1881338 magnetization -0.0007989 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.128134 electrons x Angstroem Tr[quadrupol] -14402.812554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -6.523299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14347E-03 rms(broyden)= 0.14142E-03 rms(prec ) = 0.18654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0217 8.4232 6.5917 2.5452 2.1597 1.6523 1.6523 1.5306 1.5306 1.4894 1.2851 1.1308 0.9768 0.9511 0.9511 0.8228 0.8228 0.8073 0.6890 0.6890 0.0106 0.6191 0.5230 0.4781 0.4781 0.1695 0.1733 0.1765 0.1806 0.2012 0.1993 0.3876 0.3597 0.3597 0.3383 0.3177 0.3177 0.2497 0.2994 0.2994 0.2837 0.2729 0.2729 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12840069 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.57422023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61578013 PAW double counting = 61923.10539562 -60302.02368516 entropy T*S EENTRO = 0.00112296 eigenvalues EBANDS = -2522.74652639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86762584 eV energy without entropy = -417.86874880 energy(sigma->0) = -417.86800016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3091 total energy-change (2. order) :-0.2181272E-04 (-0.4596301E-07) number of electron 674.0000014 magnetization -0.0009144 augmentation part 200.1881395 magnetization -0.0009762 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.128101 electrons x Angstroem Tr[quadrupol] -14402.831767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -6.139421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23785E-03 rms(broyden)= 0.23663E-03 rms(prec ) = 0.33699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 8.5879 7.1389 2.7001 2.1141 1.9789 1.5863 1.5863 1.5647 1.5647 1.3275 1.0487 1.0487 0.9935 0.9935 0.8668 0.8212 0.8212 0.0104 0.6907 0.6907 0.6495 0.5706 0.4886 0.4886 0.4020 0.1695 0.1733 0.1966 0.1966 0.1766 0.1814 0.3729 0.3544 0.3544 0.3376 0.3162 0.3162 0.2489 0.2984 0.2984 0.2775 0.2710 0.2710 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.51227866 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.54944360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61576480 PAW double counting = 61923.10223223 -60302.02048469 entropy T*S EENTRO = 0.00112344 eigenvalues EBANDS = -2523.15522503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86764765 eV energy without entropy = -417.86877109 energy(sigma->0) = -417.86802213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) :-0.1053646E-04 (-0.2855835E-07) number of electron 674.0000014 magnetization -0.0007335 augmentation part 200.1881456 magnetization -0.0007030 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.128223 electrons x Angstroem Tr[quadrupol] -14402.852069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -5.762668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20969E-03 rms(broyden)= 0.20831E-03 rms(prec ) = 0.29710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 8.9068 6.9315 2.9979 1.9579 1.9579 1.6344 1.6344 1.4054 1.1664 1.1339 1.1339 1.0587 0.0048 0.8626 0.8055 0.7231 0.6968 0.6968 0.6178 0.5266 0.4449 0.4449 0.1737 0.1752 0.1827 0.1918 0.2033 0.3839 0.3839 0.3763 0.3630 0.3342 0.3342 0.2374 0.2592 0.2777 0.2777 0.2898 0.2983 0.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.88903124 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.54767193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61578317 PAW double counting = 61923.09364826 -60302.01193020 entropy T*S EENTRO = 0.00112308 eigenvalues EBANDS = -2523.53374834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86765819 eV energy without entropy = -417.86878126 energy(sigma->0) = -417.86803255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2727 total energy-change (2. order) :-0.9871284E-05 (-0.2321175E-07) number of electron 674.0000014 magnetization -0.0007335 augmentation part 200.1881456 magnetization -0.0007030 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.128388 electrons x Angstroem Tr[quadrupol] -14402.872482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -5.387015 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26468259 Ewald energy TEWEN = 349241.67547323 -Hartree energ DENC = -399161.55471184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61577809 PAW double counting = 61923.08176822 -60302.00003822 entropy T*S EENTRO = 0.00112251 eigenvalues EBANDS = -2523.90237595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86766806 eV energy without entropy = -417.86879057 energy(sigma->0) = -417.86804223 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8175 2 -73.8169 3 -73.8200 4 -73.8094 5 -73.8102 6 -73.7930 7 -73.8102 8 -73.8092 9 -73.7950 10 -73.8093 11 -73.8098 12 -73.8115 13 -73.7940 14 -73.8085 15 -73.8093 16 -73.7876 17 -74.3415 18 -74.3348 19 -74.3489 20 -74.3391 21 -74.3398 22 -74.3400 23 -74.3364 24 -74.3111 25 -74.3388 26 -74.3443 27 -74.3357 28 -74.3143 29 -74.3527 30 -74.3453 31 -74.3090 32 -74.3466 33 -74.3482 34 -74.3372 35 -74.3575 36 -74.3423 37 -74.3365 38 -74.3444 39 -74.3434 40 -74.3366 41 -74.3377 42 -74.3500 43 -74.3446 44 -74.3421 45 -74.3391 46 -74.3462 47 -74.3406 48 -74.3322 49 -73.8986 50 -73.8110 51 -74.1554 52 -73.8193 53 -73.8129 54 -73.8385 55 -73.8111 56 -73.8526 57 -73.8152 58 -73.8182 59 -73.8330 60 -73.8458 61 -73.8486 62 -73.8276 63 -73.8553 64 -73.8471 65 -40.9670 66 -40.5902 67 -39.6223 68 -40.6071 69 -77.5554 70 -77.0495 71 -76.3555 72 -76.4783 73 -94.7289 E-fermi : -0.1668 XC(G=0): -5.1715 alpha+bet : -5.3918 Fermi energy: -0.1668190243 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4654 1.00000 2 -22.0555 1.00000 3 -21.3389 1.00000 4 -20.8801 1.00000 5 -10.3790 1.00000 6 -9.7796 1.00000 7 -9.6506 1.00000 8 -9.4408 1.00000 9 -8.4079 1.00000 10 -7.9532 1.00000 11 -7.9420 1.00000 12 -7.9378 1.00000 13 -7.9365 1.00000 14 -7.9337 1.00000 15 -7.9321 1.00000 16 -7.3531 1.00000 17 -7.2645 1.00000 18 -7.2439 1.00000 19 -7.0361 1.00000 20 -7.0091 1.00000 21 -7.0044 1.00000 22 -6.9428 1.00000 23 -6.8684 1.00000 24 -6.8637 1.00000 25 -6.8626 1.00000 26 -6.8436 1.00000 27 -6.8367 1.00000 28 -6.8359 1.00000 29 -6.8330 1.00000 30 -6.8315 1.00000 31 -6.7365 1.00000 32 -6.5666 1.00000 33 -6.4852 1.00000 34 -6.4082 1.00000 35 -6.4006 1.00000 36 -6.3974 1.00000 37 -6.1194 1.00000 38 -6.1027 1.00000 39 -6.1006 1.00000 40 -6.1004 1.00000 41 -6.0974 1.00000 42 -6.0961 1.00000 43 -6.0950 1.00000 44 -6.0929 1.00000 45 -6.0918 1.00000 46 -6.0879 1.00000 47 -6.0863 1.00000 48 -6.0858 1.00000 49 -6.0834 1.00000 50 -6.0818 1.00000 51 -6.0789 1.00000 52 -5.9927 1.00000 53 -5.9841 1.00000 54 -5.9832 1.00000 55 -5.9606 1.00000 56 -5.9381 1.00000 57 -5.9328 1.00000 58 -5.9276 1.00000 59 -5.9273 1.00000 60 -5.9247 1.00000 61 -5.8032 1.00000 62 -5.7404 1.00000 63 -5.7359 1.00000 64 -5.7336 1.00000 65 -5.7305 1.00000 66 -5.7231 1.00000 67 -5.6537 1.00000 68 -5.6153 1.00000 69 -5.6096 1.00000 70 -5.6079 1.00000 71 -5.6042 1.00000 72 -5.6036 1.00000 73 -5.5748 1.00000 74 -5.2685 1.00000 75 -5.2602 1.00000 76 -5.2559 1.00000 77 -5.2541 1.00000 78 -5.2516 1.00000 79 -5.2505 1.00000 80 -5.1780 1.00000 81 -5.1534 1.00000 82 -5.1485 1.00000 83 -5.1117 1.00000 84 -5.0964 1.00000 85 -5.0944 1.00000 86 -5.0916 1.00000 87 -5.0890 1.00000 88 -5.0723 1.00000 89 -5.0579 1.00000 90 -5.0555 1.00000 91 -5.0537 1.00000 92 -5.0506 1.00000 93 -5.0462 1.00000 94 -5.0428 1.00000 95 -4.8121 1.00000 96 -4.6538 1.00000 97 -4.6414 1.00000 98 -4.6372 1.00000 99 -4.6289 1.00000 100 -4.6275 1.00000 101 -4.6158 1.00000 102 -4.5987 1.00000 103 -4.5947 1.00000 104 -4.5928 1.00000 105 -4.5875 1.00000 106 -4.5845 1.00000 107 -4.5822 1.00000 108 -4.5801 1.00000 109 -4.5784 1.00000 110 -4.5771 1.00000 111 -4.5736 1.00000 112 -4.5634 1.00000 113 -4.5225 1.00000 114 -4.4543 1.00000 115 -4.4530 1.00000 116 -4.4494 1.00000 117 -4.4455 1.00000 118 -4.4417 1.00000 119 -4.3939 1.00000 120 -4.2355 1.00000 121 -4.1725 1.00000 122 -4.1685 1.00000 123 -4.1644 1.00000 124 -4.1565 1.00000 125 -4.1538 1.00000 126 -4.1503 1.00000 127 -4.1480 1.00000 128 -4.1449 1.00000 129 -4.1025 1.00000 130 -4.0764 1.00000 131 -4.0716 1.00000 132 -4.0579 1.00000 133 -4.0212 1.00000 134 -4.0075 1.00000 135 -4.0027 1.00000 136 -4.0012 1.00000 137 -3.9958 1.00000 138 -3.9942 1.00000 139 -3.9696 1.00000 140 -3.8678 1.00000 141 -3.8583 1.00000 142 -3.8523 1.00000 143 -3.8510 1.00000 144 -3.8483 1.00000 145 -3.8428 1.00000 146 -3.8381 1.00000 147 -3.8360 1.00000 148 -3.8250 1.00000 149 -3.7292 1.00000 150 -3.7279 1.00000 151 -3.6449 1.00000 152 -3.6245 1.00000 153 -3.6188 1.00000 154 -3.6173 1.00000 155 -3.6125 1.00000 156 -3.5988 1.00000 157 -3.5880 1.00000 158 -3.5401 1.00000 159 -3.5339 1.00000 160 -3.5294 1.00000 161 -3.3849 1.00000 162 -3.3694 1.00000 163 -3.3672 1.00000 164 -3.3660 1.00000 165 -3.3645 1.00000 166 -3.3579 1.00000 167 -3.2998 1.00000 168 -3.2827 1.00000 169 -3.2689 1.00000 170 -3.2680 1.00000 171 -3.2602 1.00000 172 -3.2532 1.00000 173 -3.2472 1.00000 174 -3.2460 1.00000 175 -3.1979 1.00000 176 -3.1971 1.00000 177 -3.1840 1.00000 178 -3.1785 1.00000 179 -3.1749 1.00000 180 -3.1733 1.00000 181 -3.1702 1.00000 182 -3.1685 1.00000 183 -3.1668 1.00000 184 -3.1651 1.00000 185 -3.1635 1.00000 186 -3.1624 1.00000 187 -3.1595 1.00000 188 -3.1585 1.00000 189 -3.1566 1.00000 190 -3.1533 1.00000 191 -3.1525 1.00000 192 -3.1500 1.00000 193 -3.1480 1.00000 194 -3.1336 1.00000 195 -3.0645 1.00000 196 -3.0387 1.00000 197 -3.0362 1.00000 198 -3.0300 1.00000 199 -3.0278 1.00000 200 -3.0246 1.00000 201 -3.0231 1.00000 202 -2.9830 1.00000 203 -2.9814 1.00000 204 -2.9694 1.00000 205 -2.9600 1.00000 206 -2.9564 1.00000 207 -2.9321 1.00000 208 -2.9144 1.00000 209 -2.8802 1.00000 210 -2.8783 1.00000 211 -2.8680 1.00000 212 -2.8482 1.00000 213 -2.8462 1.00000 214 -2.8433 1.00000 215 -2.8326 1.00000 216 -2.8152 1.00000 217 -2.7704 1.00000 218 -2.5168 1.00000 219 -2.4741 1.00000 220 -2.4691 1.00000 221 -2.4625 1.00000 222 -2.4617 1.00000 223 -2.4574 1.00000 224 -2.4500 1.00000 225 -2.3932 1.00000 226 -2.3926 1.00000 227 -2.3893 1.00000 228 -2.3887 1.00000 229 -2.3857 1.00000 230 -2.3826 1.00000 231 -2.3330 1.00000 232 -2.3301 1.00000 233 -2.3241 1.00000 234 -2.2873 1.00000 235 -2.2750 1.00000 236 -2.2553 1.00000 237 -2.1966 1.00000 238 -2.1912 1.00000 239 -2.1840 1.00000 240 -2.1806 1.00000 241 -2.1798 1.00000 242 -2.1627 1.00000 243 -2.1080 1.00000 244 -2.1052 1.00000 245 -2.1020 1.00000 246 -2.0995 1.00000 247 -2.0911 1.00000 248 -2.0064 1.00000 249 -1.8214 1.00000 250 -1.8172 1.00000 251 -1.8126 1.00000 252 -1.7904 1.00000 253 -1.7890 1.00000 254 -1.7870 1.00000 255 -1.7629 1.00000 256 -1.7497 1.00000 257 -1.7440 1.00000 258 -1.7318 1.00000 259 -1.7199 1.00000 260 -1.7162 1.00000 261 -1.7144 1.00000 262 -1.7111 1.00000 263 -1.6936 1.00000 264 -1.6895 1.00000 265 -1.6857 1.00000 266 -1.6824 1.00000 267 -1.6784 1.00000 268 -1.6769 1.00000 269 -1.5209 1.00000 270 -1.5180 1.00000 271 -1.5160 1.00000 272 -1.5019 1.00000 273 -1.4905 1.00000 274 -1.4884 1.00000 275 -1.4640 1.00000 276 -1.4595 1.00000 277 -1.4499 1.00000 278 -1.4449 1.00000 279 -1.4392 1.00000 280 -1.4184 1.00000 281 -1.3999 1.00000 282 -1.3953 1.00000 283 -1.3893 1.00000 284 -1.3855 1.00000 285 -1.3784 1.00000 286 -1.3578 1.00000 287 -1.3486 1.00000 288 -1.2387 1.00000 289 -1.2375 1.00000 290 -1.2239 1.00000 291 -1.2208 1.00000 292 -1.2186 1.00000 293 -1.2141 1.00000 294 -1.2124 1.00000 295 -1.1290 1.00000 296 -1.1254 1.00000 297 -1.1141 1.00000 298 -0.9343 1.00000 299 -0.9284 1.00000 300 -0.9028 1.00000 301 -0.7364 1.00000 302 -0.7288 1.00000 303 -0.7077 1.00000 304 -0.7044 1.00000 305 -0.7019 1.00000 306 -0.6994 1.00000 307 -0.6463 1.00000 308 -0.6426 1.00000 309 -0.6206 1.00000 310 -0.5120 1.00000 311 -0.5069 1.00000 312 -0.5029 1.00000 313 -0.4955 1.00000 314 -0.4931 1.00000 315 -0.4282 1.00000 316 -0.3929 1.00000 317 -0.3813 1.00000 318 -0.3276 1.00003 319 -0.3063 1.00029 320 -0.3041 1.00036 321 -0.2968 1.00073 322 -0.1987 0.93605 323 -0.1884 0.83068 324 -0.1468 0.18942 325 -0.1431 0.14398 326 -0.1298 0.02653 327 -0.1273 0.01267 328 -0.1262 0.00706 329 -0.1252 0.00221 330 -0.1234 -0.00541 331 -0.1207 -0.01497 332 -0.1184 -0.02142 333 -0.1172 -0.02440 334 -0.1136 -0.03053 335 -0.0934 -0.02902 336 -0.0744 -0.01264 337 -0.0720 -0.01102 338 -0.0694 -0.00940 339 0.0742 -0.00000 340 0.0869 -0.00000 341 0.0931 -0.00000 342 0.0979 -0.00000 343 0.1043 -0.00000 344 0.1110 -0.00000 345 0.1136 -0.00000 346 0.1138 -0.00000 347 0.1264 -0.00000 348 0.1285 -0.00000 349 0.1324 -0.00000 350 0.1353 -0.00000 351 0.1371 -0.00000 352 0.1410 -0.00000 353 0.2703 -0.00000 354 0.3974 -0.00000 355 0.4024 -0.00000 356 0.4156 -0.00000 357 0.4506 -0.00000 358 0.4508 -0.00000 359 0.4513 -0.00000 360 0.5303 -0.00000 361 0.7744 -0.00000 362 0.7788 -0.00000 363 0.8274 -0.00000 364 1.2614 0.00000 365 1.8907 0.00000 366 1.8941 0.00000 367 1.8960 0.00000 368 1.8979 0.00000 369 1.8994 0.00000 370 1.8998 0.00000 371 2.1501 0.00000 372 2.1614 0.00000 373 2.1941 0.00000 374 2.1979 0.00000 375 2.2122 0.00000 376 2.2251 0.00000 377 2.2312 0.00000 378 2.2432 0.00000 379 2.3700 0.00000 380 2.4204 0.00000 381 2.4237 0.00000 382 2.4342 0.00000 383 2.4391 0.00000 384 2.4464 0.00000 385 2.4786 0.00000 386 2.5670 0.00000 387 2.5725 0.00000 388 2.6033 0.00000 389 2.9000 0.00000 390 2.9065 0.00000 391 2.9145 0.00000 392 3.5084 0.00000 393 3.5315 0.00000 394 3.5364 0.00000 395 3.5441 0.00000 396 3.5627 0.00000 397 3.6409 0.00000 398 4.1643 0.00000 399 4.3137 0.00000 400 4.3909 0.00000 401 4.4967 0.00000 402 4.5206 0.00000 403 4.5859 0.00000 404 4.7474 0.00000 405 5.0928 0.00000 406 5.2664 0.00000 407 5.3284 0.00000 408 5.3410 0.00000 409 5.3624 0.00000 410 5.3999 0.00000 411 5.4106 0.00000 412 5.4350 0.00000 413 5.4894 0.00000 414 5.5485 0.00000 415 5.7111 0.00000 416 5.8136 0.00000 417 5.8421 0.00000 418 5.9024 0.00000 419 5.9198 0.00000 420 5.9442 0.00000 421 5.9812 0.00000 422 6.0784 0.00000 423 6.1146 0.00000 424 6.2690 0.00000 425 6.3308 0.00000 426 6.4267 0.00000 427 6.4327 0.00000 428 6.4548 0.00000 429 6.4858 0.00000 430 6.5545 0.00000 431 6.6783 0.00000 432 6.8109 0.00000 433 6.8303 0.00000 434 6.8858 0.00000 435 6.9105 0.00000 436 7.0252 0.00000 437 7.0346 0.00000 438 7.0649 0.00000 439 7.0925 0.00000 440 7.1929 0.00000 441 7.2008 0.00000 442 7.2249 0.00000 443 7.2634 0.00000 444 7.3227 0.00000 445 7.3457 0.00000 446 7.3710 0.00000 447 7.4424 0.00000 448 7.5152 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4654 1.00000 2 -22.0553 1.00000 3 -21.3386 1.00000 4 -20.8800 1.00000 5 -10.3789 1.00000 6 -9.6530 1.00000 7 -9.5338 1.00000 8 -9.4403 1.00000 9 -8.8549 1.00000 10 -8.2493 1.00000 11 -8.2419 1.00000 12 -8.1676 1.00000 13 -7.5386 1.00000 14 -7.3675 1.00000 15 -7.3533 1.00000 16 -7.3022 1.00000 17 -7.2253 1.00000 18 -7.0595 1.00000 19 -7.0364 1.00000 20 -7.0153 1.00000 21 -7.0087 1.00000 22 -6.9953 1.00000 23 -6.8718 1.00000 24 -6.8381 1.00000 25 -6.8016 1.00000 26 -6.7770 1.00000 27 -6.6806 1.00000 28 -6.6766 1.00000 29 -6.6365 1.00000 30 -6.6150 1.00000 31 -6.6131 1.00000 32 -6.5684 1.00000 33 -6.5037 1.00000 34 -6.4957 1.00000 35 -6.4852 1.00000 36 -6.4696 1.00000 37 -6.3998 1.00000 38 -6.3967 1.00000 39 -6.3757 1.00000 40 -6.2940 1.00000 41 -6.2789 1.00000 42 -6.2753 1.00000 43 -6.2532 1.00000 44 -6.2481 1.00000 45 -6.1487 1.00000 46 -6.1347 1.00000 47 -6.1211 1.00000 48 -6.0788 1.00000 49 -6.0380 1.00000 50 -6.0345 1.00000 51 -5.9812 1.00000 52 -5.9689 1.00000 53 -5.9488 1.00000 54 -5.9363 1.00000 55 -5.9170 1.00000 56 -5.9059 1.00000 57 -5.9002 1.00000 58 -5.8783 1.00000 59 -5.8751 1.00000 60 -5.8740 1.00000 61 -5.8665 1.00000 62 -5.8625 1.00000 63 -5.8611 1.00000 64 -5.8590 1.00000 65 -5.7767 1.00000 66 -5.7686 1.00000 67 -5.7279 1.00000 68 -5.7019 1.00000 69 -5.6870 1.00000 70 -5.6318 1.00000 71 -5.6050 1.00000 72 -5.5794 1.00000 73 -5.5220 1.00000 74 -5.5091 1.00000 75 -5.5061 1.00000 76 -5.4711 1.00000 77 -5.4525 1.00000 78 -5.4483 1.00000 79 -5.3186 1.00000 80 -5.3151 1.00000 81 -5.2076 1.00000 82 -5.1975 1.00000 83 -5.1433 1.00000 84 -5.1344 1.00000 85 -5.1050 1.00000 86 -5.0836 1.00000 87 -5.0693 1.00000 88 -4.9963 1.00000 89 -4.9882 1.00000 90 -4.9695 1.00000 91 -4.9616 1.00000 92 -4.9456 1.00000 93 -4.9205 1.00000 94 -4.9040 1.00000 95 -4.8921 1.00000 96 -4.8556 1.00000 97 -4.8148 1.00000 98 -4.7960 1.00000 99 -4.7783 1.00000 100 -4.7373 1.00000 101 -4.7205 1.00000 102 -4.6945 1.00000 103 -4.6894 1.00000 104 -4.6701 1.00000 105 -4.6588 1.00000 106 -4.6289 1.00000 107 -4.6130 1.00000 108 -4.5874 1.00000 109 -4.5442 1.00000 110 -4.5345 1.00000 111 -4.5087 1.00000 112 -4.4900 1.00000 113 -4.4715 1.00000 114 -4.4652 1.00000 115 -4.4236 1.00000 116 -4.4165 1.00000 117 -4.3799 1.00000 118 -4.2937 1.00000 119 -4.2858 1.00000 120 -4.2791 1.00000 121 -4.2503 1.00000 122 -4.2433 1.00000 123 -4.1804 1.00000 124 -4.1729 1.00000 125 -4.1631 1.00000 126 -4.0889 1.00000 127 -4.0809 1.00000 128 -4.0783 1.00000 129 -4.0714 1.00000 130 -4.0438 1.00000 131 -4.0284 1.00000 132 -3.9781 1.00000 133 -3.9759 1.00000 134 -3.9727 1.00000 135 -3.9671 1.00000 136 -3.9587 1.00000 137 -3.9252 1.00000 138 -3.9044 1.00000 139 -3.8917 1.00000 140 -3.8754 1.00000 141 -3.8712 1.00000 142 -3.8488 1.00000 143 -3.8464 1.00000 144 -3.8135 1.00000 145 -3.7913 1.00000 146 -3.7662 1.00000 147 -3.6917 1.00000 148 -3.6824 1.00000 149 -3.6739 1.00000 150 -3.6697 1.00000 151 -3.6617 1.00000 152 -3.6582 1.00000 153 -3.6327 1.00000 154 -3.6147 1.00000 155 -3.5933 1.00000 156 -3.5886 1.00000 157 -3.5642 1.00000 158 -3.5395 1.00000 159 -3.5337 1.00000 160 -3.5193 1.00000 161 -3.5093 1.00000 162 -3.4764 1.00000 163 -3.4710 1.00000 164 -3.4640 1.00000 165 -3.4559 1.00000 166 -3.4497 1.00000 167 -3.4419 1.00000 168 -3.4118 1.00000 169 -3.4013 1.00000 170 -3.3973 1.00000 171 -3.3469 1.00000 172 -3.3423 1.00000 173 -3.3302 1.00000 174 -3.3178 1.00000 175 -3.3123 1.00000 176 -3.3008 1.00000 177 -3.2853 1.00000 178 -3.2787 1.00000 179 -3.2718 1.00000 180 -3.2597 1.00000 181 -3.2498 1.00000 182 -3.2053 1.00000 183 -3.1903 1.00000 184 -3.1752 1.00000 185 -3.1604 1.00000 186 -3.1501 1.00000 187 -3.1452 1.00000 188 -3.1271 1.00000 189 -3.1237 1.00000 190 -3.1105 1.00000 191 -3.1044 1.00000 192 -3.1020 1.00000 193 -3.0973 1.00000 194 -3.0772 1.00000 195 -3.0757 1.00000 196 -3.0628 1.00000 197 -3.0578 1.00000 198 -3.0448 1.00000 199 -3.0162 1.00000 200 -2.9911 1.00000 201 -2.9245 1.00000 202 -2.9003 1.00000 203 -2.8822 1.00000 204 -2.8254 1.00000 205 -2.8160 1.00000 206 -2.8012 1.00000 207 -2.7945 1.00000 208 -2.7803 1.00000 209 -2.7647 1.00000 210 -2.6904 1.00000 211 -2.6776 1.00000 212 -2.6741 1.00000 213 -2.6700 1.00000 214 -2.6647 1.00000 215 -2.5444 1.00000 216 -2.5327 1.00000 217 -2.5133 1.00000 218 -2.5064 1.00000 219 -2.5031 1.00000 220 -2.4791 1.00000 221 -2.4725 1.00000 222 -2.3546 1.00000 223 -2.3451 1.00000 224 -2.3420 1.00000 225 -2.3337 1.00000 226 -2.3306 1.00000 227 -2.3268 1.00000 228 -2.3226 1.00000 229 -2.3171 1.00000 230 -2.3084 1.00000 231 -2.3045 1.00000 232 -2.2941 1.00000 233 -2.2568 1.00000 234 -2.2420 1.00000 235 -2.2340 1.00000 236 -2.2200 1.00000 237 -2.2176 1.00000 238 -2.1402 1.00000 239 -2.1360 1.00000 240 -2.1241 1.00000 241 -2.1143 1.00000 242 -2.0830 1.00000 243 -2.0680 1.00000 244 -2.0573 1.00000 245 -2.0054 1.00000 246 -1.9581 1.00000 247 -1.9280 1.00000 248 -1.9232 1.00000 249 -1.8986 1.00000 250 -1.8827 1.00000 251 -1.8628 1.00000 252 -1.8607 1.00000 253 -1.7850 1.00000 254 -1.7746 1.00000 255 -1.7506 1.00000 256 -1.7385 1.00000 257 -1.6819 1.00000 258 -1.6719 1.00000 259 -1.6029 1.00000 260 -1.5724 1.00000 261 -1.5667 1.00000 262 -1.5562 1.00000 263 -1.5479 1.00000 264 -1.5355 1.00000 265 -1.5298 1.00000 266 -1.4900 1.00000 267 -1.4789 1.00000 268 -1.3990 1.00000 269 -1.3882 1.00000 270 -1.3638 1.00000 271 -1.3618 1.00000 272 -1.3528 1.00000 273 -1.3303 1.00000 274 -1.3117 1.00000 275 -1.3067 1.00000 276 -1.2829 1.00000 277 -1.2799 1.00000 278 -1.2718 1.00000 279 -1.2673 1.00000 280 -1.2628 1.00000 281 -1.2395 1.00000 282 -1.2216 1.00000 283 -1.2167 1.00000 284 -1.1950 1.00000 285 -1.1698 1.00000 286 -1.1669 1.00000 287 -1.1493 1.00000 288 -1.1231 1.00000 289 -1.1057 1.00000 290 -1.0667 1.00000 291 -1.0628 1.00000 292 -1.0251 1.00000 293 -1.0083 1.00000 294 -1.0050 1.00000 295 -1.0023 1.00000 296 -0.9912 1.00000 297 -0.9591 1.00000 298 -0.8521 1.00000 299 -0.8396 1.00000 300 -0.8157 1.00000 301 -0.7972 1.00000 302 -0.7865 1.00000 303 -0.7823 1.00000 304 -0.7626 1.00000 305 -0.7369 1.00000 306 -0.7198 1.00000 307 -0.6802 1.00000 308 -0.6647 1.00000 309 -0.6515 1.00000 310 -0.6141 1.00000 311 -0.6007 1.00000 312 -0.5980 1.00000 313 -0.5825 1.00000 314 -0.5485 1.00000 315 -0.5353 1.00000 316 -0.5333 1.00000 317 -0.4871 1.00000 318 -0.4818 1.00000 319 -0.4733 1.00000 320 -0.4621 1.00000 321 -0.4235 1.00000 322 -0.4171 1.00000 323 -0.3835 1.00000 324 -0.3734 1.00000 325 -0.3582 1.00000 326 -0.3538 1.00000 327 -0.3462 1.00000 328 -0.3370 1.00001 329 -0.3332 1.00001 330 -0.3061 1.00030 331 -0.3014 1.00047 332 -0.2885 1.00155 333 -0.2860 1.00191 334 -0.2755 1.00438 335 -0.2722 1.00557 336 -0.2236 1.03410 337 -0.1869 0.81170 338 -0.1628 0.43205 339 -0.1558 0.31809 340 -0.1404 0.11430 341 -0.1040 -0.03532 342 -0.0970 -0.03193 343 -0.0908 -0.02670 344 -0.0889 -0.02504 345 -0.0821 -0.01879 346 -0.0778 -0.01517 347 -0.0534 -0.00306 348 -0.0522 -0.00278 349 0.0651 -0.00000 350 0.0979 -0.00000 351 0.1032 -0.00000 352 0.1389 -0.00000 353 0.1480 -0.00000 354 0.1664 -0.00000 355 0.1797 -0.00000 356 0.1818 -0.00000 357 0.3691 -0.00000 358 0.4874 -0.00000 359 0.5049 -0.00000 360 0.5062 -0.00000 361 0.6043 -0.00000 362 0.6502 -0.00000 363 0.6871 -0.00000 364 0.6937 -0.00000 365 0.7771 -0.00000 366 1.2386 0.00000 367 1.3307 0.00000 368 1.4370 0.00000 369 1.4464 0.00000 370 1.5167 0.00000 371 1.6132 0.00000 372 1.7144 0.00000 373 1.7604 0.00000 374 1.8116 0.00000 375 1.8142 0.00000 376 1.9012 0.00000 377 2.0159 0.00000 378 2.1357 0.00000 379 2.1477 0.00000 380 2.3188 0.00000 381 2.3299 0.00000 382 2.7773 0.00000 383 2.8072 0.00000 384 2.8270 0.00000 385 2.8512 0.00000 386 2.9948 0.00000 387 3.1252 0.00000 388 3.3568 0.00000 389 3.3588 0.00000 390 3.3883 0.00000 391 3.4127 0.00000 392 3.8065 0.00000 393 3.8431 0.00000 394 3.9176 0.00000 395 3.9993 0.00000 396 4.0744 0.00000 397 4.1306 0.00000 398 4.1580 0.00000 399 4.2840 0.00000 400 4.3025 0.00000 401 4.6051 0.00000 402 4.9311 0.00000 403 5.0873 0.00000 404 5.0926 0.00000 405 5.1620 0.00000 406 5.2404 0.00000 407 5.2959 0.00000 408 5.3431 0.00000 409 5.3998 0.00000 410 5.4316 0.00000 411 5.4972 0.00000 412 5.5500 0.00000 413 5.5831 0.00000 414 5.7136 0.00000 415 5.7839 0.00000 416 5.7936 0.00000 417 5.8940 0.00000 418 5.8972 0.00000 419 5.9739 0.00000 420 6.0088 0.00000 421 6.0203 0.00000 422 6.0258 0.00000 423 6.0360 0.00000 424 6.0468 0.00000 425 6.0885 0.00000 426 6.1377 0.00000 427 6.1627 0.00000 428 6.2498 0.00000 429 6.3128 0.00000 430 6.4601 0.00000 431 6.5114 0.00000 432 6.5274 0.00000 433 6.6306 0.00000 434 6.7007 0.00000 435 6.7506 0.00000 436 6.7879 0.00000 437 6.8082 0.00000 438 6.8253 0.00000 439 6.8420 0.00000 440 6.8594 0.00000 441 6.9023 0.00000 442 6.9259 0.00000 443 6.9504 0.00000 444 6.9989 0.00000 445 7.0619 0.00000 446 7.2056 0.00000 447 7.2923 0.00000 448 7.4198 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -22.0554 1.00000 3 -21.3387 1.00000 4 -20.8800 1.00000 5 -10.3789 1.00000 6 -9.6530 1.00000 7 -9.5336 1.00000 8 -9.4403 1.00000 9 -8.8551 1.00000 10 -8.2490 1.00000 11 -8.2417 1.00000 12 -8.1677 1.00000 13 -7.5371 1.00000 14 -7.3683 1.00000 15 -7.3525 1.00000 16 -7.3044 1.00000 17 -7.2278 1.00000 18 -7.0599 1.00000 19 -7.0392 1.00000 20 -7.0160 1.00000 21 -7.0090 1.00000 22 -6.9949 1.00000 23 -6.8638 1.00000 24 -6.8378 1.00000 25 -6.8023 1.00000 26 -6.7761 1.00000 27 -6.6814 1.00000 28 -6.6761 1.00000 29 -6.6349 1.00000 30 -6.6148 1.00000 31 -6.6127 1.00000 32 -6.5680 1.00000 33 -6.5044 1.00000 34 -6.4968 1.00000 35 -6.4852 1.00000 36 -6.4736 1.00000 37 -6.4003 1.00000 38 -6.3954 1.00000 39 -6.3795 1.00000 40 -6.2941 1.00000 41 -6.2788 1.00000 42 -6.2754 1.00000 43 -6.2546 1.00000 44 -6.2475 1.00000 45 -6.1501 1.00000 46 -6.1344 1.00000 47 -6.1228 1.00000 48 -6.0775 1.00000 49 -6.0337 1.00000 50 -6.0308 1.00000 51 -5.9800 1.00000 52 -5.9674 1.00000 53 -5.9476 1.00000 54 -5.9360 1.00000 55 -5.9178 1.00000 56 -5.9056 1.00000 57 -5.8994 1.00000 58 -5.8816 1.00000 59 -5.8750 1.00000 60 -5.8734 1.00000 61 -5.8664 1.00000 62 -5.8618 1.00000 63 -5.8596 1.00000 64 -5.8545 1.00000 65 -5.7767 1.00000 66 -5.7664 1.00000 67 -5.7376 1.00000 68 -5.7024 1.00000 69 -5.6892 1.00000 70 -5.6324 1.00000 71 -5.6039 1.00000 72 -5.5786 1.00000 73 -5.5216 1.00000 74 -5.5076 1.00000 75 -5.5057 1.00000 76 -5.4676 1.00000 77 -5.4538 1.00000 78 -5.4504 1.00000 79 -5.3198 1.00000 80 -5.3152 1.00000 81 -5.2059 1.00000 82 -5.1991 1.00000 83 -5.1384 1.00000 84 -5.1329 1.00000 85 -5.1027 1.00000 86 -5.0828 1.00000 87 -5.0772 1.00000 88 -4.9983 1.00000 89 -4.9883 1.00000 90 -4.9715 1.00000 91 -4.9619 1.00000 92 -4.9324 1.00000 93 -4.9217 1.00000 94 -4.8954 1.00000 95 -4.8912 1.00000 96 -4.8786 1.00000 97 -4.8045 1.00000 98 -4.7953 1.00000 99 -4.7733 1.00000 100 -4.7386 1.00000 101 -4.7277 1.00000 102 -4.6962 1.00000 103 -4.6875 1.00000 104 -4.6674 1.00000 105 -4.6617 1.00000 106 -4.6394 1.00000 107 -4.6134 1.00000 108 -4.5753 1.00000 109 -4.5428 1.00000 110 -4.5360 1.00000 111 -4.5111 1.00000 112 -4.5030 1.00000 113 -4.4732 1.00000 114 -4.4626 1.00000 115 -4.4242 1.00000 116 -4.4163 1.00000 117 -4.3785 1.00000 118 -4.2937 1.00000 119 -4.2857 1.00000 120 -4.2779 1.00000 121 -4.2535 1.00000 122 -4.2396 1.00000 123 -4.1937 1.00000 124 -4.1722 1.00000 125 -4.1494 1.00000 126 -4.0890 1.00000 127 -4.0810 1.00000 128 -4.0772 1.00000 129 -4.0575 1.00000 130 -4.0417 1.00000 131 -4.0342 1.00000 132 -3.9786 1.00000 133 -3.9772 1.00000 134 -3.9729 1.00000 135 -3.9671 1.00000 136 -3.9562 1.00000 137 -3.9206 1.00000 138 -3.9048 1.00000 139 -3.8920 1.00000 140 -3.8796 1.00000 141 -3.8671 1.00000 142 -3.8507 1.00000 143 -3.8430 1.00000 144 -3.8072 1.00000 145 -3.7870 1.00000 146 -3.7769 1.00000 147 -3.6898 1.00000 148 -3.6843 1.00000 149 -3.6729 1.00000 150 -3.6710 1.00000 151 -3.6606 1.00000 152 -3.6575 1.00000 153 -3.6325 1.00000 154 -3.6154 1.00000 155 -3.5897 1.00000 156 -3.5882 1.00000 157 -3.5680 1.00000 158 -3.5403 1.00000 159 -3.5342 1.00000 160 -3.5189 1.00000 161 -3.5098 1.00000 162 -3.4785 1.00000 163 -3.4727 1.00000 164 -3.4651 1.00000 165 -3.4563 1.00000 166 -3.4505 1.00000 167 -3.4423 1.00000 168 -3.4172 1.00000 169 -3.4074 1.00000 170 -3.3984 1.00000 171 -3.3476 1.00000 172 -3.3436 1.00000 173 -3.3266 1.00000 174 -3.3184 1.00000 175 -3.3131 1.00000 176 -3.3035 1.00000 177 -3.2887 1.00000 178 -3.2841 1.00000 179 -3.2730 1.00000 180 -3.2600 1.00000 181 -3.2527 1.00000 182 -3.2039 1.00000 183 -3.1919 1.00000 184 -3.1758 1.00000 185 -3.1577 1.00000 186 -3.1530 1.00000 187 -3.1460 1.00000 188 -3.1273 1.00000 189 -3.1233 1.00000 190 -3.1068 1.00000 191 -3.1017 1.00000 192 -3.0969 1.00000 193 -3.0926 1.00000 194 -3.0776 1.00000 195 -3.0743 1.00000 196 -3.0642 1.00000 197 -3.0586 1.00000 198 -3.0471 1.00000 199 -3.0154 1.00000 200 -2.9907 1.00000 201 -2.9172 1.00000 202 -2.8994 1.00000 203 -2.8920 1.00000 204 -2.8277 1.00000 205 -2.8143 1.00000 206 -2.8085 1.00000 207 -2.7870 1.00000 208 -2.7833 1.00000 209 -2.7525 1.00000 210 -2.6902 1.00000 211 -2.6780 1.00000 212 -2.6720 1.00000 213 -2.6695 1.00000 214 -2.6652 1.00000 215 -2.5473 1.00000 216 -2.5334 1.00000 217 -2.5122 1.00000 218 -2.5061 1.00000 219 -2.5031 1.00000 220 -2.4882 1.00000 221 -2.4711 1.00000 222 -2.3524 1.00000 223 -2.3491 1.00000 224 -2.3415 1.00000 225 -2.3361 1.00000 226 -2.3295 1.00000 227 -2.3285 1.00000 228 -2.3227 1.00000 229 -2.3179 1.00000 230 -2.3124 1.00000 231 -2.2976 1.00000 232 -2.2912 1.00000 233 -2.2587 1.00000 234 -2.2426 1.00000 235 -2.2309 1.00000 236 -2.2217 1.00000 237 -2.2159 1.00000 238 -2.1358 1.00000 239 -2.1304 1.00000 240 -2.1280 1.00000 241 -2.1228 1.00000 242 -2.0802 1.00000 243 -2.0660 1.00000 244 -2.0531 1.00000 245 -2.0007 1.00000 246 -1.9598 1.00000 247 -1.9296 1.00000 248 -1.9256 1.00000 249 -1.8951 1.00000 250 -1.8826 1.00000 251 -1.8652 1.00000 252 -1.8579 1.00000 253 -1.7821 1.00000 254 -1.7774 1.00000 255 -1.7526 1.00000 256 -1.7393 1.00000 257 -1.6788 1.00000 258 -1.6724 1.00000 259 -1.6000 1.00000 260 -1.5787 1.00000 261 -1.5678 1.00000 262 -1.5527 1.00000 263 -1.5466 1.00000 264 -1.5337 1.00000 265 -1.5302 1.00000 266 -1.4902 1.00000 267 -1.4792 1.00000 268 -1.4000 1.00000 269 -1.3869 1.00000 270 -1.3645 1.00000 271 -1.3599 1.00000 272 -1.3561 1.00000 273 -1.3323 1.00000 274 -1.3105 1.00000 275 -1.3046 1.00000 276 -1.2863 1.00000 277 -1.2807 1.00000 278 -1.2721 1.00000 279 -1.2654 1.00000 280 -1.2606 1.00000 281 -1.2400 1.00000 282 -1.2228 1.00000 283 -1.2199 1.00000 284 -1.1931 1.00000 285 -1.1705 1.00000 286 -1.1655 1.00000 287 -1.1515 1.00000 288 -1.1258 1.00000 289 -1.1004 1.00000 290 -1.0662 1.00000 291 -1.0633 1.00000 292 -1.0250 1.00000 293 -1.0066 1.00000 294 -1.0041 1.00000 295 -1.0016 1.00000 296 -0.9919 1.00000 297 -0.9622 1.00000 298 -0.8525 1.00000 299 -0.8394 1.00000 300 -0.8116 1.00000 301 -0.7980 1.00000 302 -0.7851 1.00000 303 -0.7824 1.00000 304 -0.7642 1.00000 305 -0.7377 1.00000 306 -0.7195 1.00000 307 -0.6835 1.00000 308 -0.6662 1.00000 309 -0.6506 1.00000 310 -0.6149 1.00000 311 -0.5998 1.00000 312 -0.5983 1.00000 313 -0.5817 1.00000 314 -0.5490 1.00000 315 -0.5371 1.00000 316 -0.5313 1.00000 317 -0.4855 1.00000 318 -0.4815 1.00000 319 -0.4738 1.00000 320 -0.4652 1.00000 321 -0.4243 1.00000 322 -0.4163 1.00000 323 -0.3822 1.00000 324 -0.3775 1.00000 325 -0.3581 1.00000 326 -0.3539 1.00000 327 -0.3470 1.00000 328 -0.3363 1.00001 329 -0.3343 1.00001 330 -0.3046 1.00034 331 -0.3000 1.00054 332 -0.2882 1.00159 333 -0.2873 1.00171 334 -0.2744 1.00474 335 -0.2688 1.00701 336 -0.2226 1.03331 337 -0.1842 0.77548 338 -0.1603 0.39143 339 -0.1543 0.29526 340 -0.1391 0.10115 341 -0.1028 -0.03501 342 -0.0963 -0.03137 343 -0.0895 -0.02555 344 -0.0869 -0.02315 345 -0.0833 -0.01984 346 -0.0770 -0.01457 347 -0.0542 -0.00325 348 -0.0515 -0.00264 349 0.0661 -0.00000 350 0.0982 -0.00000 351 0.1030 -0.00000 352 0.1362 -0.00000 353 0.1462 -0.00000 354 0.1644 -0.00000 355 0.1779 -0.00000 356 0.1816 -0.00000 357 0.3720 -0.00000 358 0.4879 -0.00000 359 0.5047 -0.00000 360 0.5062 -0.00000 361 0.6027 -0.00000 362 0.6506 -0.00000 363 0.6866 -0.00000 364 0.6959 -0.00000 365 0.7785 -0.00000 366 1.2374 0.00000 367 1.3297 0.00000 368 1.4376 0.00000 369 1.4475 0.00000 370 1.5207 0.00000 371 1.6090 0.00000 372 1.7118 0.00000 373 1.7592 0.00000 374 1.8118 0.00000 375 1.8140 0.00000 376 1.8988 0.00000 377 2.0192 0.00000 378 2.1371 0.00000 379 2.1440 0.00000 380 2.3209 0.00000 381 2.3258 0.00000 382 2.7798 0.00000 383 2.8096 0.00000 384 2.8181 0.00000 385 2.8561 0.00000 386 3.0026 0.00000 387 3.1047 0.00000 388 3.3573 0.00000 389 3.3592 0.00000 390 3.3878 0.00000 391 3.4148 0.00000 392 3.8008 0.00000 393 3.8429 0.00000 394 3.9534 0.00000 395 3.9906 0.00000 396 4.0552 0.00000 397 4.1297 0.00000 398 4.1706 0.00000 399 4.2866 0.00000 400 4.2987 0.00000 401 4.5897 0.00000 402 4.9792 0.00000 403 5.0846 0.00000 404 5.0885 0.00000 405 5.0937 0.00000 406 5.2416 0.00000 407 5.2879 0.00000 408 5.3576 0.00000 409 5.4160 0.00000 410 5.4508 0.00000 411 5.4962 0.00000 412 5.5557 0.00000 413 5.6128 0.00000 414 5.7365 0.00000 415 5.7630 0.00000 416 5.8213 0.00000 417 5.8474 0.00000 418 5.9300 0.00000 419 5.9779 0.00000 420 6.0097 0.00000 421 6.0203 0.00000 422 6.0275 0.00000 423 6.0354 0.00000 424 6.0457 0.00000 425 6.0692 0.00000 426 6.0982 0.00000 427 6.1551 0.00000 428 6.1864 0.00000 429 6.3417 0.00000 430 6.4787 0.00000 431 6.5004 0.00000 432 6.5347 0.00000 433 6.5910 0.00000 434 6.6740 0.00000 435 6.7294 0.00000 436 6.7906 0.00000 437 6.8064 0.00000 438 6.8207 0.00000 439 6.8562 0.00000 440 6.8857 0.00000 441 6.9072 0.00000 442 6.9505 0.00000 443 6.9647 0.00000 444 6.9903 0.00000 445 7.0839 0.00000 446 7.1384 0.00000 447 7.2107 0.00000 448 7.2579 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -22.0554 1.00000 3 -21.3387 1.00000 4 -20.8800 1.00000 5 -10.3789 1.00000 6 -9.6533 1.00000 7 -9.5337 1.00000 8 -9.4404 1.00000 9 -8.8556 1.00000 10 -8.2465 1.00000 11 -8.2423 1.00000 12 -8.1681 1.00000 13 -7.5410 1.00000 14 -7.3629 1.00000 15 -7.3543 1.00000 16 -7.3017 1.00000 17 -7.2266 1.00000 18 -7.0604 1.00000 19 -7.0345 1.00000 20 -7.0174 1.00000 21 -7.0103 1.00000 22 -6.9943 1.00000 23 -6.8801 1.00000 24 -6.8341 1.00000 25 -6.8050 1.00000 26 -6.7756 1.00000 27 -6.6796 1.00000 28 -6.6784 1.00000 29 -6.6334 1.00000 30 -6.6130 1.00000 31 -6.6100 1.00000 32 -6.5681 1.00000 33 -6.5051 1.00000 34 -6.4991 1.00000 35 -6.4852 1.00000 36 -6.4695 1.00000 37 -6.3989 1.00000 38 -6.3968 1.00000 39 -6.3773 1.00000 40 -6.2870 1.00000 41 -6.2850 1.00000 42 -6.2761 1.00000 43 -6.2557 1.00000 44 -6.2518 1.00000 45 -6.1445 1.00000 46 -6.1374 1.00000 47 -6.1208 1.00000 48 -6.0755 1.00000 49 -6.0405 1.00000 50 -6.0311 1.00000 51 -5.9714 1.00000 52 -5.9650 1.00000 53 -5.9494 1.00000 54 -5.9336 1.00000 55 -5.9166 1.00000 56 -5.9067 1.00000 57 -5.8924 1.00000 58 -5.8828 1.00000 59 -5.8789 1.00000 60 -5.8731 1.00000 61 -5.8674 1.00000 62 -5.8612 1.00000 63 -5.8594 1.00000 64 -5.8579 1.00000 65 -5.7780 1.00000 66 -5.7683 1.00000 67 -5.7290 1.00000 68 -5.7010 1.00000 69 -5.6915 1.00000 70 -5.6351 1.00000 71 -5.6065 1.00000 72 -5.5752 1.00000 73 -5.5223 1.00000 74 -5.5084 1.00000 75 -5.5047 1.00000 76 -5.4666 1.00000 77 -5.4554 1.00000 78 -5.4496 1.00000 79 -5.3155 1.00000 80 -5.3138 1.00000 81 -5.2043 1.00000 82 -5.1971 1.00000 83 -5.1620 1.00000 84 -5.1373 1.00000 85 -5.0998 1.00000 86 -5.0832 1.00000 87 -5.0705 1.00000 88 -5.0005 1.00000 89 -4.9873 1.00000 90 -4.9725 1.00000 91 -4.9647 1.00000 92 -4.9383 1.00000 93 -4.9234 1.00000 94 -4.8990 1.00000 95 -4.8889 1.00000 96 -4.8562 1.00000 97 -4.8294 1.00000 98 -4.7976 1.00000 99 -4.7703 1.00000 100 -4.7382 1.00000 101 -4.7058 1.00000 102 -4.6942 1.00000 103 -4.6844 1.00000 104 -4.6648 1.00000 105 -4.6597 1.00000 106 -4.6292 1.00000 107 -4.6141 1.00000 108 -4.5876 1.00000 109 -4.5439 1.00000 110 -4.5333 1.00000 111 -4.5138 1.00000 112 -4.5106 1.00000 113 -4.4731 1.00000 114 -4.4627 1.00000 115 -4.4258 1.00000 116 -4.4152 1.00000 117 -4.3761 1.00000 118 -4.2980 1.00000 119 -4.2873 1.00000 120 -4.2811 1.00000 121 -4.2498 1.00000 122 -4.2365 1.00000 123 -4.2077 1.00000 124 -4.1676 1.00000 125 -4.1355 1.00000 126 -4.0903 1.00000 127 -4.0764 1.00000 128 -4.0730 1.00000 129 -4.0614 1.00000 130 -4.0437 1.00000 131 -4.0310 1.00000 132 -3.9758 1.00000 133 -3.9734 1.00000 134 -3.9693 1.00000 135 -3.9652 1.00000 136 -3.9577 1.00000 137 -3.9104 1.00000 138 -3.9022 1.00000 139 -3.8965 1.00000 140 -3.8826 1.00000 141 -3.8728 1.00000 142 -3.8551 1.00000 143 -3.8512 1.00000 144 -3.8137 1.00000 145 -3.7961 1.00000 146 -3.7728 1.00000 147 -3.6889 1.00000 148 -3.6817 1.00000 149 -3.6724 1.00000 150 -3.6689 1.00000 151 -3.6652 1.00000 152 -3.6591 1.00000 153 -3.6300 1.00000 154 -3.6106 1.00000 155 -3.5883 1.00000 156 -3.5827 1.00000 157 -3.5674 1.00000 158 -3.5458 1.00000 159 -3.5415 1.00000 160 -3.5188 1.00000 161 -3.5071 1.00000 162 -3.4837 1.00000 163 -3.4764 1.00000 164 -3.4711 1.00000 165 -3.4562 1.00000 166 -3.4521 1.00000 167 -3.4463 1.00000 168 -3.4262 1.00000 169 -3.4130 1.00000 170 -3.3997 1.00000 171 -3.3490 1.00000 172 -3.3444 1.00000 173 -3.3286 1.00000 174 -3.3194 1.00000 175 -3.3116 1.00000 176 -3.3003 1.00000 177 -3.2932 1.00000 178 -3.2880 1.00000 179 -3.2763 1.00000 180 -3.2597 1.00000 181 -3.2513 1.00000 182 -3.2023 1.00000 183 -3.1938 1.00000 184 -3.1780 1.00000 185 -3.1530 1.00000 186 -3.1468 1.00000 187 -3.1451 1.00000 188 -3.1295 1.00000 189 -3.1134 1.00000 190 -3.1071 1.00000 191 -3.1004 1.00000 192 -3.0915 1.00000 193 -3.0834 1.00000 194 -3.0745 1.00000 195 -3.0714 1.00000 196 -3.0622 1.00000 197 -3.0533 1.00000 198 -3.0481 1.00000 199 -3.0238 1.00000 200 -2.9901 1.00000 201 -2.9068 1.00000 202 -2.9038 1.00000 203 -2.8885 1.00000 204 -2.8268 1.00000 205 -2.8177 1.00000 206 -2.8097 1.00000 207 -2.7845 1.00000 208 -2.7771 1.00000 209 -2.7642 1.00000 210 -2.6913 1.00000 211 -2.6841 1.00000 212 -2.6751 1.00000 213 -2.6702 1.00000 214 -2.6656 1.00000 215 -2.5484 1.00000 216 -2.5316 1.00000 217 -2.5163 1.00000 218 -2.5057 1.00000 219 -2.5001 1.00000 220 -2.4978 1.00000 221 -2.4595 1.00000 222 -2.3535 1.00000 223 -2.3479 1.00000 224 -2.3408 1.00000 225 -2.3319 1.00000 226 -2.3278 1.00000 227 -2.3262 1.00000 228 -2.3228 1.00000 229 -2.3192 1.00000 230 -2.3111 1.00000 231 -2.2999 1.00000 232 -2.2902 1.00000 233 -2.2595 1.00000 234 -2.2358 1.00000 235 -2.2310 1.00000 236 -2.2181 1.00000 237 -2.2145 1.00000 238 -2.1384 1.00000 239 -2.1331 1.00000 240 -2.1255 1.00000 241 -2.1230 1.00000 242 -2.0790 1.00000 243 -2.0650 1.00000 244 -2.0575 1.00000 245 -1.9991 1.00000 246 -1.9612 1.00000 247 -1.9299 1.00000 248 -1.9239 1.00000 249 -1.8869 1.00000 250 -1.8796 1.00000 251 -1.8720 1.00000 252 -1.8595 1.00000 253 -1.7824 1.00000 254 -1.7757 1.00000 255 -1.7514 1.00000 256 -1.7413 1.00000 257 -1.6788 1.00000 258 -1.6696 1.00000 259 -1.5989 1.00000 260 -1.5786 1.00000 261 -1.5729 1.00000 262 -1.5529 1.00000 263 -1.5466 1.00000 264 -1.5344 1.00000 265 -1.5289 1.00000 266 -1.4936 1.00000 267 -1.4793 1.00000 268 -1.3975 1.00000 269 -1.3881 1.00000 270 -1.3664 1.00000 271 -1.3615 1.00000 272 -1.3582 1.00000 273 -1.3386 1.00000 274 -1.3076 1.00000 275 -1.3040 1.00000 276 -1.2863 1.00000 277 -1.2758 1.00000 278 -1.2707 1.00000 279 -1.2656 1.00000 280 -1.2594 1.00000 281 -1.2348 1.00000 282 -1.2249 1.00000 283 -1.2194 1.00000 284 -1.1940 1.00000 285 -1.1708 1.00000 286 -1.1641 1.00000 287 -1.1509 1.00000 288 -1.1260 1.00000 289 -1.1064 1.00000 290 -1.0655 1.00000 291 -1.0632 1.00000 292 -1.0246 1.00000 293 -1.0078 1.00000 294 -1.0036 1.00000 295 -1.0007 1.00000 296 -0.9909 1.00000 297 -0.9615 1.00000 298 -0.8517 1.00000 299 -0.8403 1.00000 300 -0.8183 1.00000 301 -0.7980 1.00000 302 -0.7863 1.00000 303 -0.7820 1.00000 304 -0.7564 1.00000 305 -0.7369 1.00000 306 -0.7204 1.00000 307 -0.6819 1.00000 308 -0.6646 1.00000 309 -0.6499 1.00000 310 -0.6141 1.00000 311 -0.5994 1.00000 312 -0.5974 1.00000 313 -0.5832 1.00000 314 -0.5496 1.00000 315 -0.5372 1.00000 316 -0.5346 1.00000 317 -0.4853 1.00000 318 -0.4803 1.00000 319 -0.4760 1.00000 320 -0.4650 1.00000 321 -0.4242 1.00000 322 -0.4167 1.00000 323 -0.3842 1.00000 324 -0.3752 1.00000 325 -0.3627 1.00000 326 -0.3544 1.00000 327 -0.3510 1.00000 328 -0.3342 1.00001 329 -0.3323 1.00001 330 -0.3028 1.00041 331 -0.3003 1.00053 332 -0.2875 1.00168 333 -0.2864 1.00186 334 -0.2741 1.00485 335 -0.2685 1.00714 336 -0.2254 1.03499 337 -0.1804 0.72051 338 -0.1588 0.36632 339 -0.1489 0.21735 340 -0.1402 0.11226 341 -0.1012 -0.03441 342 -0.0911 -0.02700 343 -0.0877 -0.02387 344 -0.0858 -0.02210 345 -0.0805 -0.01745 346 -0.0735 -0.01203 347 -0.0543 -0.00328 348 -0.0513 -0.00259 349 0.0714 -0.00000 350 0.1025 -0.00000 351 0.1039 -0.00000 352 0.1288 -0.00000 353 0.1431 -0.00000 354 0.1595 -0.00000 355 0.1752 -0.00000 356 0.1813 -0.00000 357 0.3690 -0.00000 358 0.4932 -0.00000 359 0.5053 -0.00000 360 0.5059 -0.00000 361 0.6012 -0.00000 362 0.6432 -0.00000 363 0.6875 -0.00000 364 0.6944 -0.00000 365 0.7750 -0.00000 366 1.2347 0.00000 367 1.3306 0.00000 368 1.4439 0.00000 369 1.4460 0.00000 370 1.5032 0.00000 371 1.6156 0.00000 372 1.7144 0.00000 373 1.7637 0.00000 374 1.8105 0.00000 375 1.8135 0.00000 376 1.9061 0.00000 377 2.0176 0.00000 378 2.1348 0.00000 379 2.1403 0.00000 380 2.3190 0.00000 381 2.3242 0.00000 382 2.7788 0.00000 383 2.8065 0.00000 384 2.8225 0.00000 385 2.8520 0.00000 386 2.9850 0.00000 387 3.1247 0.00000 388 3.3576 0.00000 389 3.3612 0.00000 390 3.3827 0.00000 391 3.4121 0.00000 392 3.8050 0.00000 393 3.8581 0.00000 394 3.9172 0.00000 395 3.9789 0.00000 396 4.0853 0.00000 397 4.1282 0.00000 398 4.1527 0.00000 399 4.2847 0.00000 400 4.3125 0.00000 401 4.6031 0.00000 402 4.9225 0.00000 403 5.0830 0.00000 404 5.0942 0.00000 405 5.1661 0.00000 406 5.2541 0.00000 407 5.3150 0.00000 408 5.3657 0.00000 409 5.3982 0.00000 410 5.4583 0.00000 411 5.4960 0.00000 412 5.5349 0.00000 413 5.5776 0.00000 414 5.7045 0.00000 415 5.7709 0.00000 416 5.8181 0.00000 417 5.8526 0.00000 418 5.8923 0.00000 419 5.9636 0.00000 420 5.9958 0.00000 421 6.0125 0.00000 422 6.0249 0.00000 423 6.0352 0.00000 424 6.0465 0.00000 425 6.0653 0.00000 426 6.1236 0.00000 427 6.1756 0.00000 428 6.2091 0.00000 429 6.3192 0.00000 430 6.4493 0.00000 431 6.4990 0.00000 432 6.5815 0.00000 433 6.6555 0.00000 434 6.6746 0.00000 435 6.7264 0.00000 436 6.7620 0.00000 437 6.8173 0.00000 438 6.8248 0.00000 439 6.8474 0.00000 440 6.8772 0.00000 441 6.9262 0.00000 442 6.9403 0.00000 443 6.9688 0.00000 444 6.9977 0.00000 445 7.1187 0.00000 446 7.1508 0.00000 447 7.2391 0.00000 448 7.2942 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -22.0554 1.00000 3 -21.3387 1.00000 4 -20.8801 1.00000 5 -10.3789 1.00000 6 -9.6524 1.00000 7 -9.4411 1.00000 8 -9.0743 1.00000 9 -9.0687 1.00000 10 -9.0663 1.00000 11 -7.7470 1.00000 12 -7.7183 1.00000 13 -7.7121 1.00000 14 -7.3859 1.00000 15 -7.3733 1.00000 16 -7.3664 1.00000 17 -7.2879 1.00000 18 -6.9555 1.00000 19 -6.9007 1.00000 20 -6.8991 1.00000 21 -6.8953 1.00000 22 -6.8942 1.00000 23 -6.8899 1.00000 24 -6.8275 1.00000 25 -6.6289 1.00000 26 -6.6184 1.00000 27 -6.6106 1.00000 28 -6.5849 1.00000 29 -6.5792 1.00000 30 -6.5773 1.00000 31 -6.5679 1.00000 32 -6.5369 1.00000 33 -6.5337 1.00000 34 -6.5323 1.00000 35 -6.5280 1.00000 36 -6.5240 1.00000 37 -6.5204 1.00000 38 -6.4853 1.00000 39 -6.3941 1.00000 40 -6.3863 1.00000 41 -6.3834 1.00000 42 -6.3782 1.00000 43 -6.3763 1.00000 44 -6.3668 1.00000 45 -6.3354 1.00000 46 -6.3344 1.00000 47 -6.3289 1.00000 48 -6.1047 1.00000 49 -6.0894 1.00000 50 -6.0864 1.00000 51 -6.0850 1.00000 52 -6.0824 1.00000 53 -6.0796 1.00000 54 -5.9784 1.00000 55 -5.9636 1.00000 56 -5.9572 1.00000 57 -5.9266 1.00000 58 -5.8804 1.00000 59 -5.8798 1.00000 60 -5.8771 1.00000 61 -5.8751 1.00000 62 -5.8740 1.00000 63 -5.7022 1.00000 64 -5.6117 1.00000 65 -5.6059 1.00000 66 -5.5830 1.00000 67 -5.5796 1.00000 68 -5.5772 1.00000 69 -5.5745 1.00000 70 -5.5718 1.00000 71 -5.5707 1.00000 72 -5.5651 1.00000 73 -5.5440 1.00000 74 -5.5393 1.00000 75 -5.5063 1.00000 76 -5.4455 1.00000 77 -5.4436 1.00000 78 -5.4408 1.00000 79 -5.4399 1.00000 80 -5.4371 1.00000 81 -5.4304 1.00000 82 -5.3144 1.00000 83 -5.3090 1.00000 84 -5.2914 1.00000 85 -5.1152 1.00000 86 -5.0897 1.00000 87 -5.0838 1.00000 88 -5.0073 1.00000 89 -4.9630 1.00000 90 -4.9585 1.00000 91 -4.9548 1.00000 92 -4.9532 1.00000 93 -4.9483 1.00000 94 -4.9417 1.00000 95 -4.9360 1.00000 96 -4.9291 1.00000 97 -4.9228 1.00000 98 -4.9057 1.00000 99 -4.8202 1.00000 100 -4.8128 1.00000 101 -4.8095 1.00000 102 -4.7557 1.00000 103 -4.6948 1.00000 104 -4.6294 1.00000 105 -4.6225 1.00000 106 -4.6197 1.00000 107 -4.6137 1.00000 108 -4.6093 1.00000 109 -4.5945 1.00000 110 -4.5715 1.00000 111 -4.4742 1.00000 112 -4.4720 1.00000 113 -4.4513 1.00000 114 -4.3428 1.00000 115 -4.3418 1.00000 116 -4.3239 1.00000 117 -4.2660 1.00000 118 -4.2449 1.00000 119 -4.2418 1.00000 120 -4.2391 1.00000 121 -4.2371 1.00000 122 -4.2325 1.00000 123 -4.2305 1.00000 124 -4.2272 1.00000 125 -4.2196 1.00000 126 -4.2157 1.00000 127 -4.2116 1.00000 128 -4.2088 1.00000 129 -4.1509 1.00000 130 -3.9687 1.00000 131 -3.9471 1.00000 132 -3.9400 1.00000 133 -3.9138 1.00000 134 -3.9118 1.00000 135 -3.9049 1.00000 136 -3.9006 1.00000 137 -3.8942 1.00000 138 -3.8747 1.00000 139 -3.8560 1.00000 140 -3.8349 1.00000 141 -3.7759 1.00000 142 -3.7727 1.00000 143 -3.7646 1.00000 144 -3.7602 1.00000 145 -3.7545 1.00000 146 -3.7506 1.00000 147 -3.6857 1.00000 148 -3.6728 1.00000 149 -3.6687 1.00000 150 -3.6639 1.00000 151 -3.6602 1.00000 152 -3.6559 1.00000 153 -3.6510 1.00000 154 -3.6456 1.00000 155 -3.6239 1.00000 156 -3.6148 1.00000 157 -3.5918 1.00000 158 -3.5869 1.00000 159 -3.5825 1.00000 160 -3.5749 1.00000 161 -3.5676 1.00000 162 -3.5636 1.00000 163 -3.5287 1.00000 164 -3.5177 1.00000 165 -3.4953 1.00000 166 -3.4513 1.00000 167 -3.4443 1.00000 168 -3.4081 1.00000 169 -3.3843 1.00000 170 -3.3820 1.00000 171 -3.3740 1.00000 172 -3.3724 1.00000 173 -3.3664 1.00000 174 -3.3637 1.00000 175 -3.3598 1.00000 176 -3.3554 1.00000 177 -3.3480 1.00000 178 -3.3308 1.00000 179 -3.3260 1.00000 180 -3.3123 1.00000 181 -3.2898 1.00000 182 -3.2864 1.00000 183 -3.2757 1.00000 184 -3.2311 1.00000 185 -3.2264 1.00000 186 -3.2151 1.00000 187 -3.1945 1.00000 188 -3.1920 1.00000 189 -3.1776 1.00000 190 -3.1540 1.00000 191 -3.1162 1.00000 192 -3.0813 1.00000 193 -3.0606 1.00000 194 -3.0508 1.00000 195 -3.0457 1.00000 196 -3.0390 1.00000 197 -3.0329 1.00000 198 -2.9400 1.00000 199 -2.9360 1.00000 200 -2.9307 1.00000 201 -2.9259 1.00000 202 -2.9181 1.00000 203 -2.8982 1.00000 204 -2.8625 1.00000 205 -2.8550 1.00000 206 -2.8290 1.00000 207 -2.7781 1.00000 208 -2.7494 1.00000 209 -2.7435 1.00000 210 -2.6465 1.00000 211 -2.6298 1.00000 212 -2.6276 1.00000 213 -2.5315 1.00000 214 -2.3860 1.00000 215 -2.3715 1.00000 216 -2.3651 1.00000 217 -2.3012 1.00000 218 -2.2942 1.00000 219 -2.2911 1.00000 220 -2.2854 1.00000 221 -2.2805 1.00000 222 -2.2751 1.00000 223 -2.2574 1.00000 224 -2.2519 1.00000 225 -2.2423 1.00000 226 -2.2086 1.00000 227 -2.2019 1.00000 228 -2.1838 1.00000 229 -2.1745 1.00000 230 -2.1602 1.00000 231 -2.1504 1.00000 232 -2.1402 1.00000 233 -2.1355 1.00000 234 -2.1307 1.00000 235 -2.1229 1.00000 236 -2.1170 1.00000 237 -2.1077 1.00000 238 -2.1028 1.00000 239 -2.0367 1.00000 240 -2.0230 1.00000 241 -2.0163 1.00000 242 -2.0108 1.00000 243 -2.0021 1.00000 244 -1.9985 1.00000 245 -1.9753 1.00000 246 -1.9720 1.00000 247 -1.9219 1.00000 248 -1.8793 1.00000 249 -1.8737 1.00000 250 -1.8679 1.00000 251 -1.8625 1.00000 252 -1.8603 1.00000 253 -1.8496 1.00000 254 -1.8454 1.00000 255 -1.8407 1.00000 256 -1.8126 1.00000 257 -1.8099 1.00000 258 -1.7960 1.00000 259 -1.7756 1.00000 260 -1.7738 1.00000 261 -1.7650 1.00000 262 -1.5537 1.00000 263 -1.5401 1.00000 264 -1.5150 1.00000 265 -1.4339 1.00000 266 -1.4286 1.00000 267 -1.4253 1.00000 268 -1.3795 1.00000 269 -1.3728 1.00000 270 -1.3662 1.00000 271 -1.3632 1.00000 272 -1.3606 1.00000 273 -1.3391 1.00000 274 -1.2678 1.00000 275 -1.2642 1.00000 276 -1.2473 1.00000 277 -1.1661 1.00000 278 -1.1564 1.00000 279 -1.1531 1.00000 280 -1.1491 1.00000 281 -1.1439 1.00000 282 -1.1410 1.00000 283 -1.1280 1.00000 284 -1.1231 1.00000 285 -1.1030 1.00000 286 -1.0371 1.00000 287 -1.0135 1.00000 288 -1.0074 1.00000 289 -0.9953 1.00000 290 -0.9933 1.00000 291 -0.9908 1.00000 292 -0.9852 1.00000 293 -0.9837 1.00000 294 -0.9818 1.00000 295 -0.9793 1.00000 296 -0.9748 1.00000 297 -0.9502 1.00000 298 -0.9427 1.00000 299 -0.9398 1.00000 300 -0.9344 1.00000 301 -0.8882 1.00000 302 -0.8772 1.00000 303 -0.8513 1.00000 304 -0.7806 1.00000 305 -0.7062 1.00000 306 -0.6996 1.00000 307 -0.6892 1.00000 308 -0.6839 1.00000 309 -0.6820 1.00000 310 -0.6391 1.00000 311 -0.5826 1.00000 312 -0.5795 1.00000 313 -0.5695 1.00000 314 -0.5151 1.00000 315 -0.5056 1.00000 316 -0.5026 1.00000 317 -0.5000 1.00000 318 -0.4945 1.00000 319 -0.4761 1.00000 320 -0.4688 1.00000 321 -0.4664 1.00000 322 -0.4471 1.00000 323 -0.4099 1.00000 324 -0.4038 1.00000 325 -0.3989 1.00000 326 -0.3959 1.00000 327 -0.3876 1.00000 328 -0.3778 1.00000 329 -0.3620 1.00000 330 -0.3532 1.00000 331 -0.3455 1.00000 332 -0.3388 1.00001 333 -0.3365 1.00001 334 -0.3357 1.00001 335 -0.3322 1.00002 336 -0.3273 1.00003 337 -0.3242 1.00004 338 -0.3221 1.00005 339 -0.3203 1.00006 340 -0.2999 1.00055 341 -0.2919 1.00115 342 -0.2882 1.00159 343 -0.1769 0.66710 344 -0.0615 -0.00560 345 -0.0551 -0.00350 346 -0.0514 -0.00260 347 -0.0447 -0.00149 348 -0.0418 -0.00115 349 -0.0236 -0.00020 350 -0.0017 -0.00002 351 0.0003 -0.00001 352 0.0343 -0.00000 353 0.2740 -0.00000 354 0.2770 -0.00000 355 0.2917 -0.00000 356 0.2958 -0.00000 357 0.2978 -0.00000 358 0.3026 -0.00000 359 0.5049 -0.00000 360 0.5131 -0.00000 361 0.5200 -0.00000 362 0.5261 -0.00000 363 0.5291 -0.00000 364 0.5302 -0.00000 365 0.6194 -0.00000 366 0.6402 -0.00000 367 0.7039 -0.00000 368 1.0251 -0.00000 369 1.0436 -0.00000 370 1.1383 -0.00000 371 1.2748 0.00000 372 1.5363 0.00000 373 1.5539 0.00000 374 1.5612 0.00000 375 1.5662 0.00000 376 1.5875 0.00000 377 1.7197 0.00000 378 2.5354 0.00000 379 2.5895 0.00000 380 2.6327 0.00000 381 2.7124 0.00000 382 2.7391 0.00000 383 2.8709 0.00000 384 3.1288 0.00000 385 3.1325 0.00000 386 3.1336 0.00000 387 3.6006 0.00000 388 3.6051 0.00000 389 3.6137 0.00000 390 3.8031 0.00000 391 3.8142 0.00000 392 3.8321 0.00000 393 3.8561 0.00000 394 3.8629 0.00000 395 4.0000 0.00000 396 4.0633 0.00000 397 4.0741 0.00000 398 4.0836 0.00000 399 4.4715 0.00000 400 4.4807 0.00000 401 4.4924 0.00000 402 4.6210 0.00000 403 4.7399 0.00000 404 4.7754 0.00000 405 4.7863 0.00000 406 4.8479 0.00000 407 5.0279 0.00000 408 5.2337 0.00000 409 5.3450 0.00000 410 5.4032 0.00000 411 5.4990 0.00000 412 5.5614 0.00000 413 5.7135 0.00000 414 5.7581 0.00000 415 5.8315 0.00000 416 5.8594 0.00000 417 5.9033 0.00000 418 5.9290 0.00000 419 5.9571 0.00000 420 6.0185 0.00000 421 6.0448 0.00000 422 6.0722 0.00000 423 6.1249 0.00000 424 6.1474 0.00000 425 6.1994 0.00000 426 6.2820 0.00000 427 6.3334 0.00000 428 6.3942 0.00000 429 6.4505 0.00000 430 6.4713 0.00000 431 6.5099 0.00000 432 6.5594 0.00000 433 6.5947 0.00000 434 6.6187 0.00000 435 6.6580 0.00000 436 6.6698 0.00000 437 6.6975 0.00000 438 6.7726 0.00000 439 6.8687 0.00000 440 7.0030 0.00000 441 7.0295 0.00000 442 7.0924 0.00000 443 7.2496 0.00000 444 7.2880 0.00000 445 7.3470 0.00000 446 7.4110 0.00000 447 7.4639 0.00000 448 7.5732 0.00000 Fermi energy: -0.1668190243 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4654 1.00000 2 -22.0555 1.00000 3 -21.3389 1.00000 4 -20.8801 1.00000 5 -10.3790 1.00000 6 -9.7796 1.00000 7 -9.6506 1.00000 8 -9.4408 1.00000 9 -8.4079 1.00000 10 -7.9532 1.00000 11 -7.9420 1.00000 12 -7.9378 1.00000 13 -7.9365 1.00000 14 -7.9337 1.00000 15 -7.9321 1.00000 16 -7.3531 1.00000 17 -7.2645 1.00000 18 -7.2439 1.00000 19 -7.0361 1.00000 20 -7.0092 1.00000 21 -7.0044 1.00000 22 -6.9429 1.00000 23 -6.8684 1.00000 24 -6.8637 1.00000 25 -6.8626 1.00000 26 -6.8436 1.00000 27 -6.8367 1.00000 28 -6.8359 1.00000 29 -6.8330 1.00000 30 -6.8315 1.00000 31 -6.7366 1.00000 32 -6.5666 1.00000 33 -6.4852 1.00000 34 -6.4082 1.00000 35 -6.4006 1.00000 36 -6.3974 1.00000 37 -6.1194 1.00000 38 -6.1027 1.00000 39 -6.1006 1.00000 40 -6.1004 1.00000 41 -6.0974 1.00000 42 -6.0961 1.00000 43 -6.0950 1.00000 44 -6.0929 1.00000 45 -6.0918 1.00000 46 -6.0879 1.00000 47 -6.0863 1.00000 48 -6.0858 1.00000 49 -6.0834 1.00000 50 -6.0818 1.00000 51 -6.0789 1.00000 52 -5.9927 1.00000 53 -5.9841 1.00000 54 -5.9832 1.00000 55 -5.9606 1.00000 56 -5.9381 1.00000 57 -5.9328 1.00000 58 -5.9276 1.00000 59 -5.9273 1.00000 60 -5.9247 1.00000 61 -5.8032 1.00000 62 -5.7404 1.00000 63 -5.7359 1.00000 64 -5.7336 1.00000 65 -5.7305 1.00000 66 -5.7231 1.00000 67 -5.6537 1.00000 68 -5.6153 1.00000 69 -5.6096 1.00000 70 -5.6079 1.00000 71 -5.6042 1.00000 72 -5.6036 1.00000 73 -5.5748 1.00000 74 -5.2685 1.00000 75 -5.2602 1.00000 76 -5.2559 1.00000 77 -5.2541 1.00000 78 -5.2516 1.00000 79 -5.2505 1.00000 80 -5.1780 1.00000 81 -5.1534 1.00000 82 -5.1485 1.00000 83 -5.1117 1.00000 84 -5.0964 1.00000 85 -5.0944 1.00000 86 -5.0916 1.00000 87 -5.0891 1.00000 88 -5.0723 1.00000 89 -5.0579 1.00000 90 -5.0555 1.00000 91 -5.0537 1.00000 92 -5.0506 1.00000 93 -5.0462 1.00000 94 -5.0428 1.00000 95 -4.8121 1.00000 96 -4.6538 1.00000 97 -4.6414 1.00000 98 -4.6372 1.00000 99 -4.6289 1.00000 100 -4.6275 1.00000 101 -4.6158 1.00000 102 -4.5987 1.00000 103 -4.5947 1.00000 104 -4.5928 1.00000 105 -4.5875 1.00000 106 -4.5845 1.00000 107 -4.5822 1.00000 108 -4.5801 1.00000 109 -4.5784 1.00000 110 -4.5771 1.00000 111 -4.5736 1.00000 112 -4.5634 1.00000 113 -4.5225 1.00000 114 -4.4543 1.00000 115 -4.4530 1.00000 116 -4.4494 1.00000 117 -4.4455 1.00000 118 -4.4417 1.00000 119 -4.3939 1.00000 120 -4.2355 1.00000 121 -4.1726 1.00000 122 -4.1685 1.00000 123 -4.1644 1.00000 124 -4.1565 1.00000 125 -4.1538 1.00000 126 -4.1503 1.00000 127 -4.1480 1.00000 128 -4.1449 1.00000 129 -4.1025 1.00000 130 -4.0764 1.00000 131 -4.0716 1.00000 132 -4.0579 1.00000 133 -4.0212 1.00000 134 -4.0075 1.00000 135 -4.0027 1.00000 136 -4.0012 1.00000 137 -3.9958 1.00000 138 -3.9942 1.00000 139 -3.9696 1.00000 140 -3.8678 1.00000 141 -3.8583 1.00000 142 -3.8523 1.00000 143 -3.8510 1.00000 144 -3.8483 1.00000 145 -3.8428 1.00000 146 -3.8381 1.00000 147 -3.8360 1.00000 148 -3.8250 1.00000 149 -3.7292 1.00000 150 -3.7279 1.00000 151 -3.6449 1.00000 152 -3.6245 1.00000 153 -3.6188 1.00000 154 -3.6173 1.00000 155 -3.6125 1.00000 156 -3.5988 1.00000 157 -3.5880 1.00000 158 -3.5401 1.00000 159 -3.5339 1.00000 160 -3.5294 1.00000 161 -3.3849 1.00000 162 -3.3694 1.00000 163 -3.3672 1.00000 164 -3.3660 1.00000 165 -3.3645 1.00000 166 -3.3579 1.00000 167 -3.2998 1.00000 168 -3.2827 1.00000 169 -3.2689 1.00000 170 -3.2681 1.00000 171 -3.2602 1.00000 172 -3.2533 1.00000 173 -3.2472 1.00000 174 -3.2460 1.00000 175 -3.1979 1.00000 176 -3.1971 1.00000 177 -3.1840 1.00000 178 -3.1785 1.00000 179 -3.1749 1.00000 180 -3.1733 1.00000 181 -3.1702 1.00000 182 -3.1685 1.00000 183 -3.1668 1.00000 184 -3.1651 1.00000 185 -3.1635 1.00000 186 -3.1624 1.00000 187 -3.1595 1.00000 188 -3.1585 1.00000 189 -3.1566 1.00000 190 -3.1533 1.00000 191 -3.1525 1.00000 192 -3.1500 1.00000 193 -3.1480 1.00000 194 -3.1336 1.00000 195 -3.0645 1.00000 196 -3.0387 1.00000 197 -3.0362 1.00000 198 -3.0300 1.00000 199 -3.0278 1.00000 200 -3.0246 1.00000 201 -3.0231 1.00000 202 -2.9830 1.00000 203 -2.9814 1.00000 204 -2.9695 1.00000 205 -2.9600 1.00000 206 -2.9564 1.00000 207 -2.9321 1.00000 208 -2.9144 1.00000 209 -2.8802 1.00000 210 -2.8783 1.00000 211 -2.8680 1.00000 212 -2.8482 1.00000 213 -2.8462 1.00000 214 -2.8433 1.00000 215 -2.8326 1.00000 216 -2.8152 1.00000 217 -2.7704 1.00000 218 -2.5168 1.00000 219 -2.4741 1.00000 220 -2.4691 1.00000 221 -2.4625 1.00000 222 -2.4617 1.00000 223 -2.4574 1.00000 224 -2.4500 1.00000 225 -2.3932 1.00000 226 -2.3926 1.00000 227 -2.3893 1.00000 228 -2.3888 1.00000 229 -2.3857 1.00000 230 -2.3826 1.00000 231 -2.3330 1.00000 232 -2.3301 1.00000 233 -2.3241 1.00000 234 -2.2873 1.00000 235 -2.2750 1.00000 236 -2.2553 1.00000 237 -2.1966 1.00000 238 -2.1912 1.00000 239 -2.1840 1.00000 240 -2.1806 1.00000 241 -2.1798 1.00000 242 -2.1627 1.00000 243 -2.1080 1.00000 244 -2.1052 1.00000 245 -2.1020 1.00000 246 -2.0996 1.00000 247 -2.0911 1.00000 248 -2.0064 1.00000 249 -1.8214 1.00000 250 -1.8172 1.00000 251 -1.8126 1.00000 252 -1.7904 1.00000 253 -1.7890 1.00000 254 -1.7871 1.00000 255 -1.7629 1.00000 256 -1.7497 1.00000 257 -1.7440 1.00000 258 -1.7318 1.00000 259 -1.7199 1.00000 260 -1.7162 1.00000 261 -1.7144 1.00000 262 -1.7111 1.00000 263 -1.6936 1.00000 264 -1.6895 1.00000 265 -1.6857 1.00000 266 -1.6824 1.00000 267 -1.6784 1.00000 268 -1.6769 1.00000 269 -1.5209 1.00000 270 -1.5180 1.00000 271 -1.5160 1.00000 272 -1.5019 1.00000 273 -1.4905 1.00000 274 -1.4884 1.00000 275 -1.4640 1.00000 276 -1.4595 1.00000 277 -1.4499 1.00000 278 -1.4449 1.00000 279 -1.4392 1.00000 280 -1.4184 1.00000 281 -1.3999 1.00000 282 -1.3953 1.00000 283 -1.3893 1.00000 284 -1.3855 1.00000 285 -1.3784 1.00000 286 -1.3578 1.00000 287 -1.3486 1.00000 288 -1.2387 1.00000 289 -1.2375 1.00000 290 -1.2240 1.00000 291 -1.2208 1.00000 292 -1.2186 1.00000 293 -1.2141 1.00000 294 -1.2124 1.00000 295 -1.1290 1.00000 296 -1.1254 1.00000 297 -1.1141 1.00000 298 -0.9343 1.00000 299 -0.9284 1.00000 300 -0.9028 1.00000 301 -0.7364 1.00000 302 -0.7288 1.00000 303 -0.7077 1.00000 304 -0.7044 1.00000 305 -0.7019 1.00000 306 -0.6994 1.00000 307 -0.6463 1.00000 308 -0.6426 1.00000 309 -0.6206 1.00000 310 -0.5120 1.00000 311 -0.5069 1.00000 312 -0.5029 1.00000 313 -0.4955 1.00000 314 -0.4931 1.00000 315 -0.4282 1.00000 316 -0.3929 1.00000 317 -0.3813 1.00000 318 -0.3276 1.00003 319 -0.3063 1.00029 320 -0.3041 1.00036 321 -0.2968 1.00073 322 -0.1987 0.93606 323 -0.1884 0.83070 324 -0.1468 0.18945 325 -0.1431 0.14401 326 -0.1298 0.02655 327 -0.1273 0.01269 328 -0.1262 0.00708 329 -0.1252 0.00222 330 -0.1234 -0.00540 331 -0.1207 -0.01497 332 -0.1184 -0.02141 333 -0.1172 -0.02439 334 -0.1136 -0.03053 335 -0.0934 -0.02903 336 -0.0744 -0.01264 337 -0.0720 -0.01102 338 -0.0694 -0.00940 339 0.0742 -0.00000 340 0.0869 -0.00000 341 0.0931 -0.00000 342 0.0979 -0.00000 343 0.1043 -0.00000 344 0.1110 -0.00000 345 0.1136 -0.00000 346 0.1138 -0.00000 347 0.1264 -0.00000 348 0.1285 -0.00000 349 0.1324 -0.00000 350 0.1353 -0.00000 351 0.1371 -0.00000 352 0.1410 -0.00000 353 0.2703 -0.00000 354 0.3974 -0.00000 355 0.4024 -0.00000 356 0.4156 -0.00000 357 0.4506 -0.00000 358 0.4508 -0.00000 359 0.4513 -0.00000 360 0.5303 -0.00000 361 0.7744 -0.00000 362 0.7788 -0.00000 363 0.8274 -0.00000 364 1.2614 0.00000 365 1.8907 0.00000 366 1.8941 0.00000 367 1.8960 0.00000 368 1.8979 0.00000 369 1.8994 0.00000 370 1.8998 0.00000 371 2.1501 0.00000 372 2.1613 0.00000 373 2.1941 0.00000 374 2.1979 0.00000 375 2.2122 0.00000 376 2.2251 0.00000 377 2.2312 0.00000 378 2.2432 0.00000 379 2.3700 0.00000 380 2.4204 0.00000 381 2.4237 0.00000 382 2.4342 0.00000 383 2.4391 0.00000 384 2.4464 0.00000 385 2.4786 0.00000 386 2.5670 0.00000 387 2.5725 0.00000 388 2.6033 0.00000 389 2.9000 0.00000 390 2.9065 0.00000 391 2.9145 0.00000 392 3.5084 0.00000 393 3.5315 0.00000 394 3.5364 0.00000 395 3.5441 0.00000 396 3.5627 0.00000 397 3.6409 0.00000 398 4.1630 0.00000 399 4.3122 0.00000 400 4.3905 0.00000 401 4.4967 0.00000 402 4.5204 0.00000 403 4.5841 0.00000 404 4.7363 0.00000 405 5.0754 0.00000 406 5.2594 0.00000 407 5.3247 0.00000 408 5.3408 0.00000 409 5.3633 0.00000 410 5.3990 0.00000 411 5.4107 0.00000 412 5.4334 0.00000 413 5.4705 0.00000 414 5.5456 0.00000 415 5.7085 0.00000 416 5.8031 0.00000 417 5.8377 0.00000 418 5.9022 0.00000 419 5.9125 0.00000 420 5.9407 0.00000 421 5.9756 0.00000 422 6.0752 0.00000 423 6.1089 0.00000 424 6.2610 0.00000 425 6.3202 0.00000 426 6.4163 0.00000 427 6.4301 0.00000 428 6.4517 0.00000 429 6.4843 0.00000 430 6.5428 0.00000 431 6.6407 0.00000 432 6.8110 0.00000 433 6.8361 0.00000 434 6.8631 0.00000 435 6.9882 0.00000 436 7.0556 0.00000 437 7.0851 0.00000 438 7.0937 0.00000 439 7.1159 0.00000 440 7.1987 0.00000 441 7.2063 0.00000 442 7.2827 0.00000 443 7.3734 0.00000 444 7.4330 0.00000 445 7.5382 0.00000 446 8.6430 0.00000 447 8.7796 0.00000 448 8.8843 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4654 1.00000 2 -22.0553 1.00000 3 -21.3387 1.00000 4 -20.8800 1.00000 5 -10.3789 1.00000 6 -9.6530 1.00000 7 -9.5338 1.00000 8 -9.4403 1.00000 9 -8.8549 1.00000 10 -8.2493 1.00000 11 -8.2419 1.00000 12 -8.1676 1.00000 13 -7.5386 1.00000 14 -7.3675 1.00000 15 -7.3533 1.00000 16 -7.3022 1.00000 17 -7.2253 1.00000 18 -7.0595 1.00000 19 -7.0364 1.00000 20 -7.0153 1.00000 21 -7.0087 1.00000 22 -6.9953 1.00000 23 -6.8718 1.00000 24 -6.8381 1.00000 25 -6.8016 1.00000 26 -6.7770 1.00000 27 -6.6806 1.00000 28 -6.6766 1.00000 29 -6.6365 1.00000 30 -6.6150 1.00000 31 -6.6131 1.00000 32 -6.5684 1.00000 33 -6.5037 1.00000 34 -6.4957 1.00000 35 -6.4852 1.00000 36 -6.4696 1.00000 37 -6.3998 1.00000 38 -6.3967 1.00000 39 -6.3757 1.00000 40 -6.2940 1.00000 41 -6.2789 1.00000 42 -6.2753 1.00000 43 -6.2532 1.00000 44 -6.2481 1.00000 45 -6.1487 1.00000 46 -6.1347 1.00000 47 -6.1211 1.00000 48 -6.0788 1.00000 49 -6.0380 1.00000 50 -6.0345 1.00000 51 -5.9812 1.00000 52 -5.9689 1.00000 53 -5.9488 1.00000 54 -5.9363 1.00000 55 -5.9170 1.00000 56 -5.9059 1.00000 57 -5.9002 1.00000 58 -5.8783 1.00000 59 -5.8751 1.00000 60 -5.8740 1.00000 61 -5.8665 1.00000 62 -5.8625 1.00000 63 -5.8611 1.00000 64 -5.8590 1.00000 65 -5.7767 1.00000 66 -5.7686 1.00000 67 -5.7279 1.00000 68 -5.7020 1.00000 69 -5.6870 1.00000 70 -5.6318 1.00000 71 -5.6050 1.00000 72 -5.5794 1.00000 73 -5.5220 1.00000 74 -5.5091 1.00000 75 -5.5061 1.00000 76 -5.4711 1.00000 77 -5.4525 1.00000 78 -5.4483 1.00000 79 -5.3186 1.00000 80 -5.3151 1.00000 81 -5.2076 1.00000 82 -5.1975 1.00000 83 -5.1433 1.00000 84 -5.1344 1.00000 85 -5.1050 1.00000 86 -5.0836 1.00000 87 -5.0693 1.00000 88 -4.9963 1.00000 89 -4.9882 1.00000 90 -4.9695 1.00000 91 -4.9616 1.00000 92 -4.9456 1.00000 93 -4.9205 1.00000 94 -4.9040 1.00000 95 -4.8921 1.00000 96 -4.8556 1.00000 97 -4.8148 1.00000 98 -4.7960 1.00000 99 -4.7783 1.00000 100 -4.7373 1.00000 101 -4.7205 1.00000 102 -4.6945 1.00000 103 -4.6894 1.00000 104 -4.6701 1.00000 105 -4.6588 1.00000 106 -4.6289 1.00000 107 -4.6130 1.00000 108 -4.5874 1.00000 109 -4.5442 1.00000 110 -4.5345 1.00000 111 -4.5087 1.00000 112 -4.4900 1.00000 113 -4.4715 1.00000 114 -4.4652 1.00000 115 -4.4236 1.00000 116 -4.4165 1.00000 117 -4.3800 1.00000 118 -4.2937 1.00000 119 -4.2858 1.00000 120 -4.2791 1.00000 121 -4.2503 1.00000 122 -4.2433 1.00000 123 -4.1804 1.00000 124 -4.1729 1.00000 125 -4.1631 1.00000 126 -4.0889 1.00000 127 -4.0809 1.00000 128 -4.0783 1.00000 129 -4.0714 1.00000 130 -4.0438 1.00000 131 -4.0284 1.00000 132 -3.9781 1.00000 133 -3.9759 1.00000 134 -3.9727 1.00000 135 -3.9671 1.00000 136 -3.9587 1.00000 137 -3.9252 1.00000 138 -3.9044 1.00000 139 -3.8917 1.00000 140 -3.8754 1.00000 141 -3.8712 1.00000 142 -3.8488 1.00000 143 -3.8464 1.00000 144 -3.8135 1.00000 145 -3.7913 1.00000 146 -3.7662 1.00000 147 -3.6917 1.00000 148 -3.6824 1.00000 149 -3.6739 1.00000 150 -3.6697 1.00000 151 -3.6617 1.00000 152 -3.6582 1.00000 153 -3.6327 1.00000 154 -3.6147 1.00000 155 -3.5933 1.00000 156 -3.5886 1.00000 157 -3.5642 1.00000 158 -3.5395 1.00000 159 -3.5337 1.00000 160 -3.5193 1.00000 161 -3.5093 1.00000 162 -3.4764 1.00000 163 -3.4710 1.00000 164 -3.4640 1.00000 165 -3.4559 1.00000 166 -3.4497 1.00000 167 -3.4419 1.00000 168 -3.4118 1.00000 169 -3.4013 1.00000 170 -3.3973 1.00000 171 -3.3469 1.00000 172 -3.3423 1.00000 173 -3.3302 1.00000 174 -3.3178 1.00000 175 -3.3123 1.00000 176 -3.3008 1.00000 177 -3.2853 1.00000 178 -3.2787 1.00000 179 -3.2718 1.00000 180 -3.2597 1.00000 181 -3.2498 1.00000 182 -3.2053 1.00000 183 -3.1903 1.00000 184 -3.1752 1.00000 185 -3.1604 1.00000 186 -3.1502 1.00000 187 -3.1452 1.00000 188 -3.1271 1.00000 189 -3.1237 1.00000 190 -3.1105 1.00000 191 -3.1044 1.00000 192 -3.1020 1.00000 193 -3.0973 1.00000 194 -3.0772 1.00000 195 -3.0757 1.00000 196 -3.0628 1.00000 197 -3.0578 1.00000 198 -3.0448 1.00000 199 -3.0162 1.00000 200 -2.9911 1.00000 201 -2.9245 1.00000 202 -2.9003 1.00000 203 -2.8822 1.00000 204 -2.8254 1.00000 205 -2.8160 1.00000 206 -2.8012 1.00000 207 -2.7945 1.00000 208 -2.7803 1.00000 209 -2.7647 1.00000 210 -2.6904 1.00000 211 -2.6776 1.00000 212 -2.6741 1.00000 213 -2.6700 1.00000 214 -2.6647 1.00000 215 -2.5445 1.00000 216 -2.5327 1.00000 217 -2.5133 1.00000 218 -2.5064 1.00000 219 -2.5032 1.00000 220 -2.4791 1.00000 221 -2.4725 1.00000 222 -2.3546 1.00000 223 -2.3451 1.00000 224 -2.3420 1.00000 225 -2.3337 1.00000 226 -2.3306 1.00000 227 -2.3268 1.00000 228 -2.3226 1.00000 229 -2.3171 1.00000 230 -2.3085 1.00000 231 -2.3045 1.00000 232 -2.2941 1.00000 233 -2.2568 1.00000 234 -2.2420 1.00000 235 -2.2340 1.00000 236 -2.2200 1.00000 237 -2.2176 1.00000 238 -2.1402 1.00000 239 -2.1360 1.00000 240 -2.1241 1.00000 241 -2.1143 1.00000 242 -2.0830 1.00000 243 -2.0680 1.00000 244 -2.0573 1.00000 245 -2.0054 1.00000 246 -1.9581 1.00000 247 -1.9280 1.00000 248 -1.9232 1.00000 249 -1.8986 1.00000 250 -1.8827 1.00000 251 -1.8628 1.00000 252 -1.8607 1.00000 253 -1.7850 1.00000 254 -1.7746 1.00000 255 -1.7506 1.00000 256 -1.7385 1.00000 257 -1.6819 1.00000 258 -1.6719 1.00000 259 -1.6029 1.00000 260 -1.5724 1.00000 261 -1.5667 1.00000 262 -1.5562 1.00000 263 -1.5479 1.00000 264 -1.5355 1.00000 265 -1.5298 1.00000 266 -1.4900 1.00000 267 -1.4789 1.00000 268 -1.3990 1.00000 269 -1.3882 1.00000 270 -1.3638 1.00000 271 -1.3618 1.00000 272 -1.3528 1.00000 273 -1.3303 1.00000 274 -1.3117 1.00000 275 -1.3067 1.00000 276 -1.2829 1.00000 277 -1.2799 1.00000 278 -1.2718 1.00000 279 -1.2673 1.00000 280 -1.2628 1.00000 281 -1.2396 1.00000 282 -1.2216 1.00000 283 -1.2167 1.00000 284 -1.1950 1.00000 285 -1.1698 1.00000 286 -1.1669 1.00000 287 -1.1493 1.00000 288 -1.1231 1.00000 289 -1.1057 1.00000 290 -1.0667 1.00000 291 -1.0628 1.00000 292 -1.0251 1.00000 293 -1.0083 1.00000 294 -1.0050 1.00000 295 -1.0023 1.00000 296 -0.9912 1.00000 297 -0.9591 1.00000 298 -0.8521 1.00000 299 -0.8396 1.00000 300 -0.8157 1.00000 301 -0.7972 1.00000 302 -0.7865 1.00000 303 -0.7823 1.00000 304 -0.7626 1.00000 305 -0.7369 1.00000 306 -0.7198 1.00000 307 -0.6802 1.00000 308 -0.6647 1.00000 309 -0.6515 1.00000 310 -0.6141 1.00000 311 -0.6007 1.00000 312 -0.5980 1.00000 313 -0.5825 1.00000 314 -0.5485 1.00000 315 -0.5353 1.00000 316 -0.5333 1.00000 317 -0.4871 1.00000 318 -0.4818 1.00000 319 -0.4733 1.00000 320 -0.4621 1.00000 321 -0.4235 1.00000 322 -0.4171 1.00000 323 -0.3835 1.00000 324 -0.3734 1.00000 325 -0.3582 1.00000 326 -0.3538 1.00000 327 -0.3462 1.00000 328 -0.3370 1.00001 329 -0.3332 1.00001 330 -0.3061 1.00030 331 -0.3014 1.00047 332 -0.2885 1.00155 333 -0.2860 1.00191 334 -0.2755 1.00438 335 -0.2722 1.00557 336 -0.2236 1.03410 337 -0.1869 0.81173 338 -0.1628 0.43209 339 -0.1558 0.31813 340 -0.1404 0.11433 341 -0.1040 -0.03532 342 -0.0970 -0.03193 343 -0.0908 -0.02670 344 -0.0890 -0.02504 345 -0.0821 -0.01879 346 -0.0778 -0.01517 347 -0.0534 -0.00306 348 -0.0522 -0.00278 349 0.0651 -0.00000 350 0.0979 -0.00000 351 0.1032 -0.00000 352 0.1389 -0.00000 353 0.1480 -0.00000 354 0.1664 -0.00000 355 0.1797 -0.00000 356 0.1818 -0.00000 357 0.3691 -0.00000 358 0.4874 -0.00000 359 0.5049 -0.00000 360 0.5062 -0.00000 361 0.6043 -0.00000 362 0.6502 -0.00000 363 0.6871 -0.00000 364 0.6937 -0.00000 365 0.7771 -0.00000 366 1.2386 0.00000 367 1.3307 0.00000 368 1.4370 0.00000 369 1.4464 0.00000 370 1.5167 0.00000 371 1.6132 0.00000 372 1.7144 0.00000 373 1.7604 0.00000 374 1.8116 0.00000 375 1.8142 0.00000 376 1.9012 0.00000 377 2.0159 0.00000 378 2.1357 0.00000 379 2.1477 0.00000 380 2.3188 0.00000 381 2.3299 0.00000 382 2.7773 0.00000 383 2.8072 0.00000 384 2.8270 0.00000 385 2.8512 0.00000 386 2.9948 0.00000 387 3.1252 0.00000 388 3.3568 0.00000 389 3.3588 0.00000 390 3.3883 0.00000 391 3.4127 0.00000 392 3.8065 0.00000 393 3.8430 0.00000 394 3.9175 0.00000 395 3.9993 0.00000 396 4.0743 0.00000 397 4.1306 0.00000 398 4.1580 0.00000 399 4.2840 0.00000 400 4.3025 0.00000 401 4.5970 0.00000 402 4.9227 0.00000 403 5.0871 0.00000 404 5.0925 0.00000 405 5.1561 0.00000 406 5.2387 0.00000 407 5.2849 0.00000 408 5.3242 0.00000 409 5.3963 0.00000 410 5.4278 0.00000 411 5.4973 0.00000 412 5.5486 0.00000 413 5.5801 0.00000 414 5.7082 0.00000 415 5.7796 0.00000 416 5.7901 0.00000 417 5.8776 0.00000 418 5.8913 0.00000 419 5.9705 0.00000 420 5.9999 0.00000 421 6.0120 0.00000 422 6.0254 0.00000 423 6.0330 0.00000 424 6.0429 0.00000 425 6.0853 0.00000 426 6.1345 0.00000 427 6.1639 0.00000 428 6.2329 0.00000 429 6.2856 0.00000 430 6.4343 0.00000 431 6.5058 0.00000 432 6.5120 0.00000 433 6.5965 0.00000 434 6.6829 0.00000 435 6.7479 0.00000 436 6.7860 0.00000 437 6.7989 0.00000 438 6.8235 0.00000 439 6.8310 0.00000 440 6.8457 0.00000 441 6.8903 0.00000 442 6.8986 0.00000 443 6.9429 0.00000 444 6.9790 0.00000 445 7.0041 0.00000 446 7.0734 0.00000 447 7.2924 0.00000 448 7.3241 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -22.0554 1.00000 3 -21.3387 1.00000 4 -20.8800 1.00000 5 -10.3789 1.00000 6 -9.6531 1.00000 7 -9.5336 1.00000 8 -9.4403 1.00000 9 -8.8551 1.00000 10 -8.2490 1.00000 11 -8.2417 1.00000 12 -8.1677 1.00000 13 -7.5371 1.00000 14 -7.3683 1.00000 15 -7.3525 1.00000 16 -7.3044 1.00000 17 -7.2278 1.00000 18 -7.0599 1.00000 19 -7.0392 1.00000 20 -7.0160 1.00000 21 -7.0090 1.00000 22 -6.9949 1.00000 23 -6.8638 1.00000 24 -6.8378 1.00000 25 -6.8023 1.00000 26 -6.7761 1.00000 27 -6.6814 1.00000 28 -6.6761 1.00000 29 -6.6349 1.00000 30 -6.6148 1.00000 31 -6.6127 1.00000 32 -6.5680 1.00000 33 -6.5044 1.00000 34 -6.4968 1.00000 35 -6.4853 1.00000 36 -6.4736 1.00000 37 -6.4003 1.00000 38 -6.3954 1.00000 39 -6.3795 1.00000 40 -6.2941 1.00000 41 -6.2788 1.00000 42 -6.2754 1.00000 43 -6.2546 1.00000 44 -6.2475 1.00000 45 -6.1501 1.00000 46 -6.1344 1.00000 47 -6.1228 1.00000 48 -6.0775 1.00000 49 -6.0337 1.00000 50 -6.0308 1.00000 51 -5.9800 1.00000 52 -5.9674 1.00000 53 -5.9476 1.00000 54 -5.9361 1.00000 55 -5.9178 1.00000 56 -5.9057 1.00000 57 -5.8994 1.00000 58 -5.8816 1.00000 59 -5.8750 1.00000 60 -5.8734 1.00000 61 -5.8664 1.00000 62 -5.8618 1.00000 63 -5.8596 1.00000 64 -5.8545 1.00000 65 -5.7767 1.00000 66 -5.7664 1.00000 67 -5.7376 1.00000 68 -5.7024 1.00000 69 -5.6892 1.00000 70 -5.6324 1.00000 71 -5.6039 1.00000 72 -5.5786 1.00000 73 -5.5216 1.00000 74 -5.5076 1.00000 75 -5.5057 1.00000 76 -5.4676 1.00000 77 -5.4538 1.00000 78 -5.4504 1.00000 79 -5.3198 1.00000 80 -5.3152 1.00000 81 -5.2059 1.00000 82 -5.1991 1.00000 83 -5.1384 1.00000 84 -5.1329 1.00000 85 -5.1027 1.00000 86 -5.0828 1.00000 87 -5.0772 1.00000 88 -4.9983 1.00000 89 -4.9883 1.00000 90 -4.9715 1.00000 91 -4.9619 1.00000 92 -4.9324 1.00000 93 -4.9217 1.00000 94 -4.8954 1.00000 95 -4.8912 1.00000 96 -4.8786 1.00000 97 -4.8045 1.00000 98 -4.7953 1.00000 99 -4.7733 1.00000 100 -4.7386 1.00000 101 -4.7277 1.00000 102 -4.6962 1.00000 103 -4.6875 1.00000 104 -4.6674 1.00000 105 -4.6617 1.00000 106 -4.6394 1.00000 107 -4.6134 1.00000 108 -4.5753 1.00000 109 -4.5428 1.00000 110 -4.5360 1.00000 111 -4.5111 1.00000 112 -4.5030 1.00000 113 -4.4732 1.00000 114 -4.4626 1.00000 115 -4.4242 1.00000 116 -4.4163 1.00000 117 -4.3785 1.00000 118 -4.2937 1.00000 119 -4.2857 1.00000 120 -4.2779 1.00000 121 -4.2535 1.00000 122 -4.2396 1.00000 123 -4.1937 1.00000 124 -4.1722 1.00000 125 -4.1494 1.00000 126 -4.0890 1.00000 127 -4.0810 1.00000 128 -4.0772 1.00000 129 -4.0575 1.00000 130 -4.0417 1.00000 131 -4.0343 1.00000 132 -3.9786 1.00000 133 -3.9772 1.00000 134 -3.9729 1.00000 135 -3.9671 1.00000 136 -3.9562 1.00000 137 -3.9206 1.00000 138 -3.9048 1.00000 139 -3.8920 1.00000 140 -3.8796 1.00000 141 -3.8671 1.00000 142 -3.8507 1.00000 143 -3.8430 1.00000 144 -3.8072 1.00000 145 -3.7870 1.00000 146 -3.7769 1.00000 147 -3.6898 1.00000 148 -3.6843 1.00000 149 -3.6729 1.00000 150 -3.6710 1.00000 151 -3.6606 1.00000 152 -3.6575 1.00000 153 -3.6325 1.00000 154 -3.6154 1.00000 155 -3.5897 1.00000 156 -3.5882 1.00000 157 -3.5680 1.00000 158 -3.5403 1.00000 159 -3.5342 1.00000 160 -3.5189 1.00000 161 -3.5098 1.00000 162 -3.4785 1.00000 163 -3.4727 1.00000 164 -3.4651 1.00000 165 -3.4563 1.00000 166 -3.4505 1.00000 167 -3.4423 1.00000 168 -3.4172 1.00000 169 -3.4074 1.00000 170 -3.3984 1.00000 171 -3.3476 1.00000 172 -3.3436 1.00000 173 -3.3266 1.00000 174 -3.3184 1.00000 175 -3.3131 1.00000 176 -3.3035 1.00000 177 -3.2887 1.00000 178 -3.2841 1.00000 179 -3.2730 1.00000 180 -3.2600 1.00000 181 -3.2527 1.00000 182 -3.2039 1.00000 183 -3.1919 1.00000 184 -3.1758 1.00000 185 -3.1577 1.00000 186 -3.1530 1.00000 187 -3.1460 1.00000 188 -3.1273 1.00000 189 -3.1233 1.00000 190 -3.1068 1.00000 191 -3.1017 1.00000 192 -3.0969 1.00000 193 -3.0926 1.00000 194 -3.0776 1.00000 195 -3.0743 1.00000 196 -3.0642 1.00000 197 -3.0586 1.00000 198 -3.0471 1.00000 199 -3.0154 1.00000 200 -2.9907 1.00000 201 -2.9172 1.00000 202 -2.8994 1.00000 203 -2.8920 1.00000 204 -2.8278 1.00000 205 -2.8143 1.00000 206 -2.8085 1.00000 207 -2.7870 1.00000 208 -2.7833 1.00000 209 -2.7525 1.00000 210 -2.6902 1.00000 211 -2.6780 1.00000 212 -2.6720 1.00000 213 -2.6695 1.00000 214 -2.6652 1.00000 215 -2.5474 1.00000 216 -2.5334 1.00000 217 -2.5122 1.00000 218 -2.5061 1.00000 219 -2.5031 1.00000 220 -2.4882 1.00000 221 -2.4711 1.00000 222 -2.3524 1.00000 223 -2.3491 1.00000 224 -2.3415 1.00000 225 -2.3361 1.00000 226 -2.3295 1.00000 227 -2.3285 1.00000 228 -2.3227 1.00000 229 -2.3179 1.00000 230 -2.3124 1.00000 231 -2.2976 1.00000 232 -2.2912 1.00000 233 -2.2587 1.00000 234 -2.2426 1.00000 235 -2.2309 1.00000 236 -2.2217 1.00000 237 -2.2159 1.00000 238 -2.1358 1.00000 239 -2.1304 1.00000 240 -2.1280 1.00000 241 -2.1228 1.00000 242 -2.0802 1.00000 243 -2.0660 1.00000 244 -2.0531 1.00000 245 -2.0007 1.00000 246 -1.9598 1.00000 247 -1.9296 1.00000 248 -1.9256 1.00000 249 -1.8951 1.00000 250 -1.8826 1.00000 251 -1.8652 1.00000 252 -1.8579 1.00000 253 -1.7822 1.00000 254 -1.7774 1.00000 255 -1.7526 1.00000 256 -1.7393 1.00000 257 -1.6788 1.00000 258 -1.6724 1.00000 259 -1.6001 1.00000 260 -1.5787 1.00000 261 -1.5678 1.00000 262 -1.5527 1.00000 263 -1.5466 1.00000 264 -1.5337 1.00000 265 -1.5302 1.00000 266 -1.4902 1.00000 267 -1.4792 1.00000 268 -1.4000 1.00000 269 -1.3869 1.00000 270 -1.3645 1.00000 271 -1.3599 1.00000 272 -1.3561 1.00000 273 -1.3323 1.00000 274 -1.3105 1.00000 275 -1.3046 1.00000 276 -1.2864 1.00000 277 -1.2807 1.00000 278 -1.2721 1.00000 279 -1.2654 1.00000 280 -1.2606 1.00000 281 -1.2400 1.00000 282 -1.2228 1.00000 283 -1.2199 1.00000 284 -1.1931 1.00000 285 -1.1705 1.00000 286 -1.1655 1.00000 287 -1.1515 1.00000 288 -1.1258 1.00000 289 -1.1004 1.00000 290 -1.0662 1.00000 291 -1.0633 1.00000 292 -1.0250 1.00000 293 -1.0066 1.00000 294 -1.0041 1.00000 295 -1.0016 1.00000 296 -0.9919 1.00000 297 -0.9622 1.00000 298 -0.8525 1.00000 299 -0.8394 1.00000 300 -0.8116 1.00000 301 -0.7980 1.00000 302 -0.7851 1.00000 303 -0.7824 1.00000 304 -0.7642 1.00000 305 -0.7377 1.00000 306 -0.7195 1.00000 307 -0.6835 1.00000 308 -0.6662 1.00000 309 -0.6506 1.00000 310 -0.6149 1.00000 311 -0.5998 1.00000 312 -0.5983 1.00000 313 -0.5817 1.00000 314 -0.5490 1.00000 315 -0.5371 1.00000 316 -0.5313 1.00000 317 -0.4855 1.00000 318 -0.4815 1.00000 319 -0.4738 1.00000 320 -0.4652 1.00000 321 -0.4243 1.00000 322 -0.4163 1.00000 323 -0.3822 1.00000 324 -0.3775 1.00000 325 -0.3581 1.00000 326 -0.3539 1.00000 327 -0.3470 1.00000 328 -0.3363 1.00001 329 -0.3343 1.00001 330 -0.3046 1.00034 331 -0.3000 1.00054 332 -0.2882 1.00158 333 -0.2873 1.00171 334 -0.2744 1.00474 335 -0.2688 1.00701 336 -0.2226 1.03331 337 -0.1842 0.77551 338 -0.1603 0.39147 339 -0.1543 0.29530 340 -0.1391 0.10118 341 -0.1028 -0.03501 342 -0.0963 -0.03138 343 -0.0895 -0.02556 344 -0.0869 -0.02315 345 -0.0833 -0.01984 346 -0.0770 -0.01457 347 -0.0542 -0.00325 348 -0.0515 -0.00264 349 0.0660 -0.00000 350 0.0982 -0.00000 351 0.1030 -0.00000 352 0.1362 -0.00000 353 0.1462 -0.00000 354 0.1644 -0.00000 355 0.1779 -0.00000 356 0.1816 -0.00000 357 0.3720 -0.00000 358 0.4879 -0.00000 359 0.5047 -0.00000 360 0.5062 -0.00000 361 0.6027 -0.00000 362 0.6506 -0.00000 363 0.6866 -0.00000 364 0.6959 -0.00000 365 0.7784 -0.00000 366 1.2373 0.00000 367 1.3297 0.00000 368 1.4375 0.00000 369 1.4475 0.00000 370 1.5207 0.00000 371 1.6090 0.00000 372 1.7118 0.00000 373 1.7592 0.00000 374 1.8118 0.00000 375 1.8140 0.00000 376 1.8988 0.00000 377 2.0192 0.00000 378 2.1371 0.00000 379 2.1440 0.00000 380 2.3209 0.00000 381 2.3258 0.00000 382 2.7798 0.00000 383 2.8095 0.00000 384 2.8181 0.00000 385 2.8561 0.00000 386 3.0026 0.00000 387 3.1047 0.00000 388 3.3573 0.00000 389 3.3592 0.00000 390 3.3878 0.00000 391 3.4147 0.00000 392 3.8008 0.00000 393 3.8429 0.00000 394 3.9533 0.00000 395 3.9906 0.00000 396 4.0551 0.00000 397 4.1297 0.00000 398 4.1705 0.00000 399 4.2866 0.00000 400 4.2987 0.00000 401 4.5824 0.00000 402 4.9689 0.00000 403 5.0757 0.00000 404 5.0879 0.00000 405 5.0927 0.00000 406 5.2380 0.00000 407 5.2875 0.00000 408 5.3376 0.00000 409 5.4123 0.00000 410 5.4505 0.00000 411 5.4964 0.00000 412 5.5539 0.00000 413 5.6052 0.00000 414 5.7322 0.00000 415 5.7618 0.00000 416 5.8174 0.00000 417 5.8461 0.00000 418 5.9134 0.00000 419 5.9671 0.00000 420 5.9911 0.00000 421 6.0190 0.00000 422 6.0237 0.00000 423 6.0346 0.00000 424 6.0428 0.00000 425 6.0673 0.00000 426 6.0965 0.00000 427 6.1509 0.00000 428 6.1787 0.00000 429 6.2983 0.00000 430 6.4489 0.00000 431 6.4934 0.00000 432 6.5127 0.00000 433 6.5825 0.00000 434 6.6523 0.00000 435 6.7213 0.00000 436 6.7872 0.00000 437 6.8053 0.00000 438 6.8143 0.00000 439 6.8489 0.00000 440 6.8719 0.00000 441 6.8985 0.00000 442 6.9296 0.00000 443 6.9494 0.00000 444 6.9849 0.00000 445 7.0262 0.00000 446 7.0910 0.00000 447 7.1890 0.00000 448 7.2919 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -22.0554 1.00000 3 -21.3387 1.00000 4 -20.8800 1.00000 5 -10.3789 1.00000 6 -9.6533 1.00000 7 -9.5337 1.00000 8 -9.4404 1.00000 9 -8.8556 1.00000 10 -8.2465 1.00000 11 -8.2423 1.00000 12 -8.1681 1.00000 13 -7.5410 1.00000 14 -7.3629 1.00000 15 -7.3543 1.00000 16 -7.3017 1.00000 17 -7.2266 1.00000 18 -7.0604 1.00000 19 -7.0345 1.00000 20 -7.0174 1.00000 21 -7.0103 1.00000 22 -6.9943 1.00000 23 -6.8801 1.00000 24 -6.8341 1.00000 25 -6.8050 1.00000 26 -6.7756 1.00000 27 -6.6796 1.00000 28 -6.6784 1.00000 29 -6.6334 1.00000 30 -6.6130 1.00000 31 -6.6100 1.00000 32 -6.5681 1.00000 33 -6.5051 1.00000 34 -6.4991 1.00000 35 -6.4852 1.00000 36 -6.4695 1.00000 37 -6.3989 1.00000 38 -6.3968 1.00000 39 -6.3773 1.00000 40 -6.2870 1.00000 41 -6.2850 1.00000 42 -6.2761 1.00000 43 -6.2557 1.00000 44 -6.2518 1.00000 45 -6.1445 1.00000 46 -6.1374 1.00000 47 -6.1209 1.00000 48 -6.0755 1.00000 49 -6.0405 1.00000 50 -6.0311 1.00000 51 -5.9714 1.00000 52 -5.9650 1.00000 53 -5.9494 1.00000 54 -5.9336 1.00000 55 -5.9166 1.00000 56 -5.9067 1.00000 57 -5.8924 1.00000 58 -5.8828 1.00000 59 -5.8789 1.00000 60 -5.8731 1.00000 61 -5.8674 1.00000 62 -5.8612 1.00000 63 -5.8594 1.00000 64 -5.8579 1.00000 65 -5.7780 1.00000 66 -5.7683 1.00000 67 -5.7290 1.00000 68 -5.7010 1.00000 69 -5.6915 1.00000 70 -5.6351 1.00000 71 -5.6065 1.00000 72 -5.5752 1.00000 73 -5.5223 1.00000 74 -5.5084 1.00000 75 -5.5047 1.00000 76 -5.4667 1.00000 77 -5.4554 1.00000 78 -5.4496 1.00000 79 -5.3155 1.00000 80 -5.3138 1.00000 81 -5.2043 1.00000 82 -5.1971 1.00000 83 -5.1620 1.00000 84 -5.1373 1.00000 85 -5.0998 1.00000 86 -5.0832 1.00000 87 -5.0705 1.00000 88 -5.0005 1.00000 89 -4.9873 1.00000 90 -4.9725 1.00000 91 -4.9647 1.00000 92 -4.9383 1.00000 93 -4.9234 1.00000 94 -4.8990 1.00000 95 -4.8889 1.00000 96 -4.8562 1.00000 97 -4.8294 1.00000 98 -4.7976 1.00000 99 -4.7703 1.00000 100 -4.7382 1.00000 101 -4.7058 1.00000 102 -4.6942 1.00000 103 -4.6844 1.00000 104 -4.6648 1.00000 105 -4.6597 1.00000 106 -4.6292 1.00000 107 -4.6141 1.00000 108 -4.5876 1.00000 109 -4.5439 1.00000 110 -4.5333 1.00000 111 -4.5138 1.00000 112 -4.5106 1.00000 113 -4.4731 1.00000 114 -4.4627 1.00000 115 -4.4258 1.00000 116 -4.4152 1.00000 117 -4.3761 1.00000 118 -4.2980 1.00000 119 -4.2873 1.00000 120 -4.2811 1.00000 121 -4.2498 1.00000 122 -4.2365 1.00000 123 -4.2077 1.00000 124 -4.1676 1.00000 125 -4.1355 1.00000 126 -4.0903 1.00000 127 -4.0764 1.00000 128 -4.0730 1.00000 129 -4.0614 1.00000 130 -4.0437 1.00000 131 -4.0310 1.00000 132 -3.9758 1.00000 133 -3.9734 1.00000 134 -3.9693 1.00000 135 -3.9652 1.00000 136 -3.9577 1.00000 137 -3.9104 1.00000 138 -3.9022 1.00000 139 -3.8965 1.00000 140 -3.8826 1.00000 141 -3.8728 1.00000 142 -3.8551 1.00000 143 -3.8512 1.00000 144 -3.8137 1.00000 145 -3.7961 1.00000 146 -3.7728 1.00000 147 -3.6889 1.00000 148 -3.6817 1.00000 149 -3.6725 1.00000 150 -3.6689 1.00000 151 -3.6652 1.00000 152 -3.6591 1.00000 153 -3.6300 1.00000 154 -3.6106 1.00000 155 -3.5883 1.00000 156 -3.5827 1.00000 157 -3.5674 1.00000 158 -3.5458 1.00000 159 -3.5416 1.00000 160 -3.5188 1.00000 161 -3.5071 1.00000 162 -3.4837 1.00000 163 -3.4765 1.00000 164 -3.4711 1.00000 165 -3.4562 1.00000 166 -3.4521 1.00000 167 -3.4463 1.00000 168 -3.4262 1.00000 169 -3.4130 1.00000 170 -3.3997 1.00000 171 -3.3490 1.00000 172 -3.3444 1.00000 173 -3.3286 1.00000 174 -3.3194 1.00000 175 -3.3116 1.00000 176 -3.3003 1.00000 177 -3.2932 1.00000 178 -3.2880 1.00000 179 -3.2763 1.00000 180 -3.2597 1.00000 181 -3.2513 1.00000 182 -3.2023 1.00000 183 -3.1938 1.00000 184 -3.1780 1.00000 185 -3.1530 1.00000 186 -3.1468 1.00000 187 -3.1451 1.00000 188 -3.1295 1.00000 189 -3.1134 1.00000 190 -3.1071 1.00000 191 -3.1004 1.00000 192 -3.0915 1.00000 193 -3.0834 1.00000 194 -3.0745 1.00000 195 -3.0714 1.00000 196 -3.0622 1.00000 197 -3.0533 1.00000 198 -3.0481 1.00000 199 -3.0238 1.00000 200 -2.9901 1.00000 201 -2.9068 1.00000 202 -2.9038 1.00000 203 -2.8885 1.00000 204 -2.8268 1.00000 205 -2.8177 1.00000 206 -2.8097 1.00000 207 -2.7845 1.00000 208 -2.7771 1.00000 209 -2.7642 1.00000 210 -2.6913 1.00000 211 -2.6841 1.00000 212 -2.6751 1.00000 213 -2.6702 1.00000 214 -2.6656 1.00000 215 -2.5484 1.00000 216 -2.5316 1.00000 217 -2.5163 1.00000 218 -2.5057 1.00000 219 -2.5001 1.00000 220 -2.4978 1.00000 221 -2.4595 1.00000 222 -2.3535 1.00000 223 -2.3479 1.00000 224 -2.3408 1.00000 225 -2.3319 1.00000 226 -2.3278 1.00000 227 -2.3262 1.00000 228 -2.3228 1.00000 229 -2.3192 1.00000 230 -2.3111 1.00000 231 -2.2999 1.00000 232 -2.2902 1.00000 233 -2.2596 1.00000 234 -2.2358 1.00000 235 -2.2310 1.00000 236 -2.2181 1.00000 237 -2.2145 1.00000 238 -2.1384 1.00000 239 -2.1331 1.00000 240 -2.1255 1.00000 241 -2.1230 1.00000 242 -2.0790 1.00000 243 -2.0650 1.00000 244 -2.0575 1.00000 245 -1.9991 1.00000 246 -1.9612 1.00000 247 -1.9299 1.00000 248 -1.9239 1.00000 249 -1.8869 1.00000 250 -1.8796 1.00000 251 -1.8720 1.00000 252 -1.8595 1.00000 253 -1.7824 1.00000 254 -1.7757 1.00000 255 -1.7514 1.00000 256 -1.7413 1.00000 257 -1.6788 1.00000 258 -1.6696 1.00000 259 -1.5989 1.00000 260 -1.5786 1.00000 261 -1.5729 1.00000 262 -1.5529 1.00000 263 -1.5466 1.00000 264 -1.5344 1.00000 265 -1.5289 1.00000 266 -1.4936 1.00000 267 -1.4793 1.00000 268 -1.3975 1.00000 269 -1.3881 1.00000 270 -1.3664 1.00000 271 -1.3615 1.00000 272 -1.3582 1.00000 273 -1.3386 1.00000 274 -1.3076 1.00000 275 -1.3040 1.00000 276 -1.2864 1.00000 277 -1.2758 1.00000 278 -1.2707 1.00000 279 -1.2656 1.00000 280 -1.2594 1.00000 281 -1.2348 1.00000 282 -1.2249 1.00000 283 -1.2194 1.00000 284 -1.1940 1.00000 285 -1.1708 1.00000 286 -1.1641 1.00000 287 -1.1509 1.00000 288 -1.1260 1.00000 289 -1.1064 1.00000 290 -1.0655 1.00000 291 -1.0632 1.00000 292 -1.0246 1.00000 293 -1.0078 1.00000 294 -1.0036 1.00000 295 -1.0007 1.00000 296 -0.9909 1.00000 297 -0.9615 1.00000 298 -0.8517 1.00000 299 -0.8403 1.00000 300 -0.8183 1.00000 301 -0.7980 1.00000 302 -0.7863 1.00000 303 -0.7820 1.00000 304 -0.7564 1.00000 305 -0.7369 1.00000 306 -0.7204 1.00000 307 -0.6819 1.00000 308 -0.6646 1.00000 309 -0.6499 1.00000 310 -0.6141 1.00000 311 -0.5994 1.00000 312 -0.5974 1.00000 313 -0.5832 1.00000 314 -0.5496 1.00000 315 -0.5372 1.00000 316 -0.5346 1.00000 317 -0.4853 1.00000 318 -0.4803 1.00000 319 -0.4760 1.00000 320 -0.4650 1.00000 321 -0.4242 1.00000 322 -0.4167 1.00000 323 -0.3842 1.00000 324 -0.3752 1.00000 325 -0.3627 1.00000 326 -0.3544 1.00000 327 -0.3510 1.00000 328 -0.3342 1.00001 329 -0.3323 1.00001 330 -0.3028 1.00041 331 -0.3003 1.00053 332 -0.2875 1.00168 333 -0.2864 1.00186 334 -0.2741 1.00485 335 -0.2685 1.00714 336 -0.2254 1.03499 337 -0.1804 0.72054 338 -0.1588 0.36637 339 -0.1489 0.21739 340 -0.1402 0.11229 341 -0.1012 -0.03441 342 -0.0911 -0.02700 343 -0.0877 -0.02387 344 -0.0858 -0.02210 345 -0.0805 -0.01745 346 -0.0735 -0.01203 347 -0.0543 -0.00328 348 -0.0513 -0.00259 349 0.0714 -0.00000 350 0.1025 -0.00000 351 0.1039 -0.00000 352 0.1288 -0.00000 353 0.1431 -0.00000 354 0.1595 -0.00000 355 0.1752 -0.00000 356 0.1813 -0.00000 357 0.3690 -0.00000 358 0.4932 -0.00000 359 0.5052 -0.00000 360 0.5059 -0.00000 361 0.6012 -0.00000 362 0.6432 -0.00000 363 0.6875 -0.00000 364 0.6944 -0.00000 365 0.7750 -0.00000 366 1.2347 0.00000 367 1.3306 0.00000 368 1.4439 0.00000 369 1.4460 0.00000 370 1.5032 0.00000 371 1.6156 0.00000 372 1.7144 0.00000 373 1.7637 0.00000 374 1.8105 0.00000 375 1.8135 0.00000 376 1.9061 0.00000 377 2.0176 0.00000 378 2.1348 0.00000 379 2.1403 0.00000 380 2.3190 0.00000 381 2.3242 0.00000 382 2.7788 0.00000 383 2.8065 0.00000 384 2.8225 0.00000 385 2.8520 0.00000 386 2.9850 0.00000 387 3.1247 0.00000 388 3.3576 0.00000 389 3.3612 0.00000 390 3.3827 0.00000 391 3.4121 0.00000 392 3.8050 0.00000 393 3.8581 0.00000 394 3.9171 0.00000 395 3.9788 0.00000 396 4.0852 0.00000 397 4.1282 0.00000 398 4.1526 0.00000 399 4.2846 0.00000 400 4.3125 0.00000 401 4.5954 0.00000 402 4.9128 0.00000 403 5.0826 0.00000 404 5.0941 0.00000 405 5.1606 0.00000 406 5.2493 0.00000 407 5.3111 0.00000 408 5.3401 0.00000 409 5.3928 0.00000 410 5.4611 0.00000 411 5.4947 0.00000 412 5.5344 0.00000 413 5.5799 0.00000 414 5.6956 0.00000 415 5.7679 0.00000 416 5.8142 0.00000 417 5.8441 0.00000 418 5.8801 0.00000 419 5.9580 0.00000 420 5.9763 0.00000 421 6.0114 0.00000 422 6.0242 0.00000 423 6.0343 0.00000 424 6.0460 0.00000 425 6.0643 0.00000 426 6.1136 0.00000 427 6.1697 0.00000 428 6.2016 0.00000 429 6.2859 0.00000 430 6.4324 0.00000 431 6.4834 0.00000 432 6.5494 0.00000 433 6.6360 0.00000 434 6.6630 0.00000 435 6.7189 0.00000 436 6.7590 0.00000 437 6.8104 0.00000 438 6.8240 0.00000 439 6.8420 0.00000 440 6.8558 0.00000 441 6.9134 0.00000 442 6.9272 0.00000 443 6.9589 0.00000 444 6.9879 0.00000 445 7.0631 0.00000 446 7.1176 0.00000 447 7.2573 0.00000 448 7.2987 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -22.0554 1.00000 3 -21.3387 1.00000 4 -20.8801 1.00000 5 -10.3789 1.00000 6 -9.6524 1.00000 7 -9.4411 1.00000 8 -9.0743 1.00000 9 -9.0687 1.00000 10 -9.0663 1.00000 11 -7.7470 1.00000 12 -7.7183 1.00000 13 -7.7121 1.00000 14 -7.3860 1.00000 15 -7.3733 1.00000 16 -7.3664 1.00000 17 -7.2879 1.00000 18 -6.9556 1.00000 19 -6.9007 1.00000 20 -6.8991 1.00000 21 -6.8953 1.00000 22 -6.8942 1.00000 23 -6.8899 1.00000 24 -6.8275 1.00000 25 -6.6289 1.00000 26 -6.6184 1.00000 27 -6.6106 1.00000 28 -6.5849 1.00000 29 -6.5792 1.00000 30 -6.5773 1.00000 31 -6.5679 1.00000 32 -6.5369 1.00000 33 -6.5337 1.00000 34 -6.5323 1.00000 35 -6.5280 1.00000 36 -6.5240 1.00000 37 -6.5204 1.00000 38 -6.4853 1.00000 39 -6.3941 1.00000 40 -6.3863 1.00000 41 -6.3834 1.00000 42 -6.3782 1.00000 43 -6.3763 1.00000 44 -6.3668 1.00000 45 -6.3354 1.00000 46 -6.3344 1.00000 47 -6.3289 1.00000 48 -6.1047 1.00000 49 -6.0894 1.00000 50 -6.0864 1.00000 51 -6.0850 1.00000 52 -6.0824 1.00000 53 -6.0796 1.00000 54 -5.9784 1.00000 55 -5.9636 1.00000 56 -5.9572 1.00000 57 -5.9266 1.00000 58 -5.8804 1.00000 59 -5.8798 1.00000 60 -5.8771 1.00000 61 -5.8751 1.00000 62 -5.8740 1.00000 63 -5.7022 1.00000 64 -5.6117 1.00000 65 -5.6059 1.00000 66 -5.5830 1.00000 67 -5.5796 1.00000 68 -5.5772 1.00000 69 -5.5745 1.00000 70 -5.5718 1.00000 71 -5.5707 1.00000 72 -5.5651 1.00000 73 -5.5440 1.00000 74 -5.5393 1.00000 75 -5.5063 1.00000 76 -5.4455 1.00000 77 -5.4436 1.00000 78 -5.4408 1.00000 79 -5.4399 1.00000 80 -5.4371 1.00000 81 -5.4304 1.00000 82 -5.3144 1.00000 83 -5.3090 1.00000 84 -5.2914 1.00000 85 -5.1152 1.00000 86 -5.0897 1.00000 87 -5.0838 1.00000 88 -5.0073 1.00000 89 -4.9630 1.00000 90 -4.9585 1.00000 91 -4.9549 1.00000 92 -4.9532 1.00000 93 -4.9483 1.00000 94 -4.9417 1.00000 95 -4.9360 1.00000 96 -4.9291 1.00000 97 -4.9228 1.00000 98 -4.9057 1.00000 99 -4.8202 1.00000 100 -4.8128 1.00000 101 -4.8095 1.00000 102 -4.7557 1.00000 103 -4.6948 1.00000 104 -4.6294 1.00000 105 -4.6225 1.00000 106 -4.6197 1.00000 107 -4.6137 1.00000 108 -4.6093 1.00000 109 -4.5945 1.00000 110 -4.5715 1.00000 111 -4.4742 1.00000 112 -4.4720 1.00000 113 -4.4513 1.00000 114 -4.3428 1.00000 115 -4.3418 1.00000 116 -4.3239 1.00000 117 -4.2660 1.00000 118 -4.2449 1.00000 119 -4.2418 1.00000 120 -4.2391 1.00000 121 -4.2371 1.00000 122 -4.2325 1.00000 123 -4.2305 1.00000 124 -4.2272 1.00000 125 -4.2196 1.00000 126 -4.2157 1.00000 127 -4.2116 1.00000 128 -4.2088 1.00000 129 -4.1509 1.00000 130 -3.9687 1.00000 131 -3.9471 1.00000 132 -3.9400 1.00000 133 -3.9138 1.00000 134 -3.9118 1.00000 135 -3.9049 1.00000 136 -3.9006 1.00000 137 -3.8942 1.00000 138 -3.8747 1.00000 139 -3.8560 1.00000 140 -3.8349 1.00000 141 -3.7759 1.00000 142 -3.7727 1.00000 143 -3.7646 1.00000 144 -3.7602 1.00000 145 -3.7545 1.00000 146 -3.7506 1.00000 147 -3.6857 1.00000 148 -3.6728 1.00000 149 -3.6687 1.00000 150 -3.6639 1.00000 151 -3.6602 1.00000 152 -3.6559 1.00000 153 -3.6511 1.00000 154 -3.6456 1.00000 155 -3.6239 1.00000 156 -3.6149 1.00000 157 -3.5918 1.00000 158 -3.5869 1.00000 159 -3.5825 1.00000 160 -3.5749 1.00000 161 -3.5676 1.00000 162 -3.5636 1.00000 163 -3.5287 1.00000 164 -3.5177 1.00000 165 -3.4953 1.00000 166 -3.4513 1.00000 167 -3.4443 1.00000 168 -3.4081 1.00000 169 -3.3843 1.00000 170 -3.3820 1.00000 171 -3.3740 1.00000 172 -3.3724 1.00000 173 -3.3664 1.00000 174 -3.3637 1.00000 175 -3.3598 1.00000 176 -3.3554 1.00000 177 -3.3480 1.00000 178 -3.3308 1.00000 179 -3.3260 1.00000 180 -3.3123 1.00000 181 -3.2898 1.00000 182 -3.2864 1.00000 183 -3.2757 1.00000 184 -3.2311 1.00000 185 -3.2264 1.00000 186 -3.2151 1.00000 187 -3.1945 1.00000 188 -3.1920 1.00000 189 -3.1776 1.00000 190 -3.1540 1.00000 191 -3.1162 1.00000 192 -3.0813 1.00000 193 -3.0606 1.00000 194 -3.0508 1.00000 195 -3.0457 1.00000 196 -3.0390 1.00000 197 -3.0329 1.00000 198 -2.9400 1.00000 199 -2.9360 1.00000 200 -2.9307 1.00000 201 -2.9259 1.00000 202 -2.9181 1.00000 203 -2.8982 1.00000 204 -2.8625 1.00000 205 -2.8550 1.00000 206 -2.8290 1.00000 207 -2.7781 1.00000 208 -2.7494 1.00000 209 -2.7435 1.00000 210 -2.6465 1.00000 211 -2.6298 1.00000 212 -2.6276 1.00000 213 -2.5315 1.00000 214 -2.3860 1.00000 215 -2.3715 1.00000 216 -2.3651 1.00000 217 -2.3012 1.00000 218 -2.2942 1.00000 219 -2.2911 1.00000 220 -2.2854 1.00000 221 -2.2805 1.00000 222 -2.2751 1.00000 223 -2.2574 1.00000 224 -2.2519 1.00000 225 -2.2423 1.00000 226 -2.2086 1.00000 227 -2.2019 1.00000 228 -2.1838 1.00000 229 -2.1745 1.00000 230 -2.1602 1.00000 231 -2.1504 1.00000 232 -2.1402 1.00000 233 -2.1355 1.00000 234 -2.1307 1.00000 235 -2.1229 1.00000 236 -2.1170 1.00000 237 -2.1077 1.00000 238 -2.1028 1.00000 239 -2.0367 1.00000 240 -2.0230 1.00000 241 -2.0163 1.00000 242 -2.0108 1.00000 243 -2.0021 1.00000 244 -1.9985 1.00000 245 -1.9753 1.00000 246 -1.9720 1.00000 247 -1.9219 1.00000 248 -1.8793 1.00000 249 -1.8737 1.00000 250 -1.8679 1.00000 251 -1.8626 1.00000 252 -1.8603 1.00000 253 -1.8496 1.00000 254 -1.8454 1.00000 255 -1.8407 1.00000 256 -1.8126 1.00000 257 -1.8099 1.00000 258 -1.7960 1.00000 259 -1.7756 1.00000 260 -1.7738 1.00000 261 -1.7650 1.00000 262 -1.5537 1.00000 263 -1.5401 1.00000 264 -1.5150 1.00000 265 -1.4339 1.00000 266 -1.4286 1.00000 267 -1.4253 1.00000 268 -1.3795 1.00000 269 -1.3728 1.00000 270 -1.3662 1.00000 271 -1.3632 1.00000 272 -1.3606 1.00000 273 -1.3391 1.00000 274 -1.2678 1.00000 275 -1.2642 1.00000 276 -1.2473 1.00000 277 -1.1661 1.00000 278 -1.1564 1.00000 279 -1.1531 1.00000 280 -1.1491 1.00000 281 -1.1439 1.00000 282 -1.1410 1.00000 283 -1.1280 1.00000 284 -1.1231 1.00000 285 -1.1030 1.00000 286 -1.0371 1.00000 287 -1.0135 1.00000 288 -1.0074 1.00000 289 -0.9953 1.00000 290 -0.9933 1.00000 291 -0.9908 1.00000 292 -0.9852 1.00000 293 -0.9837 1.00000 294 -0.9818 1.00000 295 -0.9793 1.00000 296 -0.9748 1.00000 297 -0.9502 1.00000 298 -0.9427 1.00000 299 -0.9398 1.00000 300 -0.9344 1.00000 301 -0.8883 1.00000 302 -0.8772 1.00000 303 -0.8513 1.00000 304 -0.7806 1.00000 305 -0.7062 1.00000 306 -0.6996 1.00000 307 -0.6892 1.00000 308 -0.6839 1.00000 309 -0.6820 1.00000 310 -0.6391 1.00000 311 -0.5826 1.00000 312 -0.5795 1.00000 313 -0.5695 1.00000 314 -0.5151 1.00000 315 -0.5056 1.00000 316 -0.5026 1.00000 317 -0.5000 1.00000 318 -0.4946 1.00000 319 -0.4761 1.00000 320 -0.4688 1.00000 321 -0.4664 1.00000 322 -0.4471 1.00000 323 -0.4099 1.00000 324 -0.4038 1.00000 325 -0.3989 1.00000 326 -0.3959 1.00000 327 -0.3876 1.00000 328 -0.3778 1.00000 329 -0.3621 1.00000 330 -0.3532 1.00000 331 -0.3455 1.00000 332 -0.3388 1.00001 333 -0.3365 1.00001 334 -0.3357 1.00001 335 -0.3322 1.00002 336 -0.3273 1.00003 337 -0.3242 1.00004 338 -0.3221 1.00005 339 -0.3203 1.00006 340 -0.2999 1.00055 341 -0.2919 1.00115 342 -0.2882 1.00159 343 -0.1769 0.66716 344 -0.0615 -0.00560 345 -0.0551 -0.00350 346 -0.0514 -0.00260 347 -0.0447 -0.00149 348 -0.0418 -0.00115 349 -0.0236 -0.00020 350 -0.0017 -0.00002 351 0.0003 -0.00001 352 0.0343 -0.00000 353 0.2740 -0.00000 354 0.2770 -0.00000 355 0.2916 -0.00000 356 0.2958 -0.00000 357 0.2978 -0.00000 358 0.3026 -0.00000 359 0.5049 -0.00000 360 0.5131 -0.00000 361 0.5200 -0.00000 362 0.5261 -0.00000 363 0.5291 -0.00000 364 0.5302 -0.00000 365 0.6194 -0.00000 366 0.6402 -0.00000 367 0.7039 -0.00000 368 1.0251 -0.00000 369 1.0436 -0.00000 370 1.1383 -0.00000 371 1.2747 0.00000 372 1.5363 0.00000 373 1.5539 0.00000 374 1.5612 0.00000 375 1.5662 0.00000 376 1.5875 0.00000 377 1.7197 0.00000 378 2.5354 0.00000 379 2.5895 0.00000 380 2.6327 0.00000 381 2.7124 0.00000 382 2.7391 0.00000 383 2.8709 0.00000 384 3.1288 0.00000 385 3.1325 0.00000 386 3.1336 0.00000 387 3.6006 0.00000 388 3.6051 0.00000 389 3.6137 0.00000 390 3.8031 0.00000 391 3.8142 0.00000 392 3.8321 0.00000 393 3.8561 0.00000 394 3.8629 0.00000 395 3.9999 0.00000 396 4.0632 0.00000 397 4.0741 0.00000 398 4.0836 0.00000 399 4.4714 0.00000 400 4.4807 0.00000 401 4.4924 0.00000 402 4.6183 0.00000 403 4.7398 0.00000 404 4.7752 0.00000 405 4.7859 0.00000 406 4.8401 0.00000 407 5.0152 0.00000 408 5.2260 0.00000 409 5.3362 0.00000 410 5.3967 0.00000 411 5.4758 0.00000 412 5.5608 0.00000 413 5.7057 0.00000 414 5.7585 0.00000 415 5.8330 0.00000 416 5.8590 0.00000 417 5.9026 0.00000 418 5.9243 0.00000 419 5.9524 0.00000 420 6.0119 0.00000 421 6.0402 0.00000 422 6.0508 0.00000 423 6.0913 0.00000 424 6.1411 0.00000 425 6.1638 0.00000 426 6.2677 0.00000 427 6.3088 0.00000 428 6.3793 0.00000 429 6.4492 0.00000 430 6.4706 0.00000 431 6.5095 0.00000 432 6.5519 0.00000 433 6.5825 0.00000 434 6.5996 0.00000 435 6.6520 0.00000 436 6.6680 0.00000 437 6.6921 0.00000 438 6.7673 0.00000 439 6.8629 0.00000 440 7.0024 0.00000 441 7.0290 0.00000 442 7.0899 0.00000 443 7.2213 0.00000 444 7.3641 0.00000 445 7.4243 0.00000 446 7.5386 0.00000 447 7.6316 0.00000 448 7.6522 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 -6.672 0.000 -0.001 -0.011 -0.000 -6.769 0.000 -0.001 0.000 -6.555 -0.000 0.001 -0.012 0.000 -6.655 -0.000 -0.001 -0.000 -6.547 -0.000 0.001 -0.001 -0.000 -6.648 -0.011 0.001 -0.000 -6.556 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.672 -0.000 -0.011 0.001 -6.769 0.000 -0.001 -0.011 -0.000 -6.851 0.000 -0.001 0.000 -6.655 -0.000 0.001 -0.011 0.000 -6.740 -0.000 -0.001 -0.000 -6.648 -0.000 0.001 -0.001 -0.000 -6.733 -0.011 0.001 -0.000 -6.657 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.770 -0.000 -0.011 0.001 -0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.035 -0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.006 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.672 0.000 -0.001 -0.011 -0.000 -6.769 0.000 -0.001 0.000 -6.555 -0.000 0.001 -0.012 0.000 -6.655 -0.000 -0.001 -0.000 -6.547 -0.000 0.001 -0.001 -0.000 -6.648 -0.011 0.001 -0.000 -6.556 0.000 -0.011 0.001 -0.000 -0.000 -0.012 0.001 0.000 -6.672 -0.000 -0.011 0.001 -6.769 0.000 -0.001 -0.011 -0.000 -6.851 0.000 -0.001 0.000 -6.655 -0.000 0.001 -0.011 0.000 -6.740 -0.000 -0.001 -0.000 -6.648 -0.000 0.001 -0.001 -0.000 -6.733 -0.011 0.001 -0.000 -6.657 0.000 -0.011 0.001 -0.000 -0.000 -0.011 0.001 0.000 -6.770 -0.000 -0.011 0.001 -0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.035 -0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.006 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.146 0.005 -0.007 -0.232 -0.000 -2.108 -0.005 0.004 0.053 -0.001 0.002 -0.001 0.001 0.000 -0.050 -0.000 0.005 4.012 -0.004 0.009 -0.229 -0.005 -2.203 0.003 -0.006 0.058 0.003 -0.000 -0.262 0.001 0.000 0.015 -0.007 -0.004 4.313 -0.003 0.006 0.004 0.003 -2.734 0.001 -0.003 0.861 -0.141 0.000 -0.322 -0.000 -0.000 -0.232 0.009 -0.003 3.993 0.007 0.062 -0.006 0.001 -2.191 -0.006 -0.005 0.001 0.000 -0.000 -0.262 0.000 -0.000 -0.229 0.006 0.007 3.140 -0.001 0.050 -0.003 -0.006 -2.106 -0.002 0.001 -0.049 -0.001 0.001 0.003 -2.108 -0.005 0.004 0.062 -0.001 2.704 0.005 -0.002 0.066 0.001 -0.001 -0.000 -0.001 -0.000 0.049 0.000 -0.005 -2.203 0.003 -0.006 0.050 0.005 2.224 -0.003 0.005 0.070 -0.003 0.001 0.248 -0.001 -0.000 -0.017 0.004 0.003 -2.734 0.001 -0.003 -0.002 -0.003 2.930 0.001 0.002 -0.749 0.099 -0.001 0.376 0.001 0.000 0.053 -0.006 0.001 -2.191 -0.006 0.066 0.005 0.001 2.216 0.005 0.005 -0.001 -0.000 0.001 0.248 0.000 -0.001 0.058 -0.003 -0.006 -2.106 0.001 0.070 0.002 0.005 2.704 0.001 -0.000 0.048 0.001 -0.001 -0.003 0.002 0.003 0.861 -0.005 -0.002 -0.001 -0.003 -0.749 0.005 0.001 2.312 -0.467 0.000 0.187 0.000 -0.000 -0.001 -0.000 -0.141 0.001 0.001 -0.000 0.001 0.099 -0.001 -0.000 -0.467 0.117 -0.000 -0.067 0.000 0.000 0.001 -0.262 0.000 0.000 -0.049 -0.001 0.248 -0.001 -0.000 0.048 0.000 -0.000 0.279 -0.000 -0.000 -0.014 0.000 0.001 -0.322 -0.000 -0.001 -0.000 -0.001 0.376 0.001 0.001 0.187 -0.067 -0.000 0.152 0.000 0.000 -0.050 0.000 -0.000 -0.262 0.001 0.049 -0.000 0.001 0.248 -0.001 0.000 0.000 -0.000 0.000 0.279 0.000 -0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 0.000 0.000 0.001 -0.000 -0.000 0.007 -0.000 0.000 0.000 0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 0.000 0.015 -0.000 -0.003 0.000 -0.000 -0.017 0.000 -0.000 -0.000 0.000 -0.000 -0.014 -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) -37.62015 E6 (eV) : -19.8772 E8 (eV) : -17.7430 % 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 384873.70868384145.61730************ -194.85549 258.86149 127.69999 Hartree395093.59119394517.04063************ -75.07010 190.59747 171.79342 E(xc) -2990.57891 -2991.28282 -3010.39979 -0.47728 0.21913 -0.26519 Local ************************798042.24433 244.75679 -442.80448 -307.30151 n-local 308.56477 308.28358 243.76316 -0.44606 0.25222 -0.89407 augment 3335.96159 3337.34539 3450.67786 1.19161 -0.81575 0.43653 Kinetic 9851.64696 9858.76322 10173.33463 23.78041 -5.57443 9.06834 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59001 -39.53075 -26.55567 -0.00015 -0.02002 -0.03335 ------------------------------------------------------------------------------------- Total -65.03920 -66.11072 -0.17422 -1.12028 0.71563 0.50416 in kB -33.69401 -34.24912 -0.09026 -0.58037 0.37074 0.26118 external pressure = -22.68 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.771E+00 0.777E-01 0.286E+04 0.776E+00 -.715E-01 -.286E+04 -.818E-02 -.270E-02 -.993E+00 0.434E-03 -.288E-03 -.577E-02 -.269E+00 -.328E+00 0.286E+04 0.266E+00 0.339E+00 -.286E+04 0.171E-02 -.118E-01 -.989E+00 0.907E-03 -.657E-03 -.600E-02 -.157E+00 -.265E+00 0.286E+04 0.152E+00 0.269E+00 -.286E+04 0.684E-02 0.193E-02 -.996E+00 0.850E-03 -.602E-03 -.595E-02 -.159E+00 -.345E+00 0.286E+04 0.146E+00 0.355E+00 -.286E+04 0.107E-01 -.681E-02 -.105E+01 -.157E-03 -.726E-04 -.596E-02 -.943E+00 -.520E+00 0.286E+04 0.933E+00 0.487E+00 -.286E+04 0.173E-01 0.358E-01 -.101E+01 -.521E-03 0.790E-03 -.571E-02 -.217E+01 -.902E+00 0.286E+04 0.208E+01 0.872E+00 -.286E+04 0.934E-01 0.398E-01 -.103E+01 -.566E-03 0.766E-03 -.561E-02 -.815E+00 -.294E+00 0.286E+04 0.810E+00 0.276E+00 -.286E+04 0.609E-02 0.154E-01 -.104E+01 0.401E-03 0.214E-03 -.564E-02 -.400E+00 -.495E+00 0.286E+04 0.372E+00 0.515E+00 -.286E+04 0.323E-01 -.122E-01 -.101E+01 -.179E-03 0.525E-03 -.601E-02 0.172E+00 0.181E+01 0.286E+04 -.176E+00 -.174E+01 -.286E+04 0.345E-02 -.757E-01 -.104E+01 -.844E-03 -.138E-04 -.579E-02 0.266E+00 0.111E+01 0.286E+04 -.252E+00 -.107E+01 -.286E+04 -.140E-01 -.512E-01 -.102E+01 -.786E-03 0.247E-04 -.584E-02 0.197E+00 0.558E+00 0.286E+04 -.186E+00 -.543E+00 -.286E+04 -.970E-02 -.117E-01 -.105E+01 0.939E-04 -.543E-03 -.585E-02 0.630E+00 0.532E+00 0.286E+04 -.652E+00 -.504E+00 -.286E+04 0.213E-01 -.313E-01 -.103E+01 -.496E-03 -.257E-03 -.609E-02 0.133E+01 -.280E+00 0.286E+04 -.127E+01 0.252E+00 -.286E+04 -.631E-01 0.350E-01 -.103E+01 0.855E-04 0.314E-04 -.575E-02 0.101E+01 -.203E+00 0.286E+04 -.997E+00 0.177E+00 -.286E+04 -.180E-01 0.305E-01 -.102E+01 0.487E-03 -.203E-03 -.599E-02 0.118E+01 -.146E+00 0.286E+04 -.114E+01 0.144E+00 -.286E+04 -.504E-01 0.697E-02 -.102E+01 0.657E-03 -.211E-03 -.617E-02 0.720E+00 -.311E-01 0.286E+04 -.724E+00 0.357E-01 -.286E+04 -.606E-03 -.412E-02 -.921E+00 -.367E-03 0.497E-03 -.616E-02 0.190E+00 -.170E+01 0.106E+04 -.189E+00 0.168E+01 -.106E+04 0.755E-02 0.247E-01 -.485E+00 -.113E-03 -.349E-03 -.209E-01 -.525E+00 0.652E-01 0.106E+04 0.550E+00 -.639E-01 -.106E+04 -.244E-01 -.129E-01 -.460E+00 0.772E-05 -.169E-04 -.206E-01 -.181E+01 -.146E+01 0.105E+04 0.180E+01 0.146E+01 -.105E+04 0.777E-02 -.746E-02 -.502E+00 0.704E-03 -.653E-03 -.204E-01 0.489E+01 -.220E+01 0.105E+04 -.488E+01 0.218E+01 -.105E+04 -.235E-01 0.318E-01 -.493E+00 -.784E-03 0.396E-03 -.205E-01 -.116E+01 0.244E+01 0.106E+04 0.112E+01 -.243E+01 -.106E+04 0.402E-01 -.187E-01 -.476E+00 0.567E-03 -.568E-03 -.205E-01 0.192E+01 0.508E+01 0.105E+04 -.193E+01 -.506E+01 -.105E+04 0.202E-01 -.544E-01 -.492E+00 -.267E-03 0.180E-03 -.201E-01 0.115E+01 0.613E+00 0.106E+04 -.113E+01 -.576E+00 -.106E+04 -.202E-01 -.381E-01 -.457E+00 -.142E-03 0.271E-04 -.197E-01 0.278E+01 0.195E+01 0.105E+04 -.268E+01 -.189E+01 -.105E+04 -.118E+00 -.743E-01 -.541E+00 -.753E-03 0.535E-03 -.198E-01 -.310E+01 0.703E-01 0.106E+04 0.309E+01 -.452E-01 -.106E+04 0.574E-02 -.405E-01 -.471E+00 0.772E-03 -.335E-03 -.202E-01 -.230E+00 -.388E+01 0.106E+04 0.232E+00 0.386E+01 -.106E+04 -.960E-02 0.150E-01 -.501E+00 0.118E-04 -.183E-03 -.198E-01 -.123E+01 -.240E+01 0.106E+04 0.120E+01 0.239E+01 -.106E+04 0.566E-01 0.241E-01 -.465E+00 0.339E-05 0.202E-03 -.202E-01 0.173E+01 -.432E+01 0.106E+04 -.174E+01 0.425E+01 -.106E+04 0.120E-01 0.960E-01 -.508E+00 -.604E-03 0.609E-04 -.202E-01 -.221E+01 0.140E+01 0.106E+04 0.220E+01 -.139E+01 -.106E+04 0.340E-02 0.507E-02 -.523E+00 0.165E-03 0.232E-03 -.201E-01 -.572E-01 0.185E+01 0.106E+04 0.516E-01 -.183E+01 -.106E+04 -.471E-02 -.315E-01 -.489E+00 0.913E-04 0.462E-04 -.204E-01 -.255E+01 0.398E+01 0.106E+04 0.246E+01 -.394E+01 -.106E+04 0.106E+00 -.466E-01 -.507E+00 0.844E-03 -.113E-03 -.204E-01 -.261E-01 -.562E+00 0.106E+04 0.442E-01 0.580E+00 -.106E+04 -.197E-02 -.274E-01 -.475E+00 -.516E-03 0.535E-03 -.195E-01 -.215E+00 0.135E+02 -.757E+03 0.209E-02 -.134E+02 0.757E+03 0.222E+00 -.113E+00 0.132E+00 0.156E-03 0.158E-03 -.204E-01 0.110E+02 -.147E+02 -.771E+03 -.110E+02 0.146E+02 0.771E+03 0.681E-03 0.166E+00 0.204E+00 -.640E-04 0.251E-03 -.206E-01 0.172E+02 0.900E+01 -.787E+03 -.169E+02 -.885E+01 0.787E+03 -.256E+00 -.157E+00 0.831E-01 -.731E-03 -.419E-04 -.205E-01 0.774E+01 -.623E+01 -.778E+03 -.773E+01 0.624E+01 0.778E+03 -.206E-01 -.192E-02 0.422E+00 -.315E-03 -.297E-03 -.211E-01 -.323E+01 0.148E+02 -.772E+03 0.329E+01 -.148E+02 0.772E+03 -.514E-01 -.318E-01 0.506E+00 0.515E-03 0.390E-04 -.208E-01 -.708E+00 -.915E-01 -.785E+03 0.732E+00 0.985E-01 0.785E+03 -.218E-01 -.457E-02 0.454E+00 -.888E-04 -.408E-03 -.208E-01 0.396E+01 0.134E+02 -.776E+03 -.396E+01 -.134E+02 0.776E+03 -.393E-02 -.375E-02 0.420E+00 -.392E-03 -.142E-03 -.203E-01 0.496E+01 -.615E+01 -.778E+03 -.491E+01 0.615E+01 0.778E+03 -.477E-01 0.253E-02 0.504E+00 0.329E-03 0.916E-04 -.211E-01 -.104E+02 -.720E+01 -.776E+03 0.104E+02 0.719E+01 0.775E+03 0.704E-02 0.107E-01 0.448E+00 0.158E-03 -.367E-03 -.207E-01 -.143E+02 0.899E+01 -.752E+03 0.143E+02 -.906E+01 0.752E+03 -.897E-03 0.710E-01 0.502E+00 0.732E-03 -.231E-04 -.208E-01 -.817E+01 -.137E+02 -.747E+03 0.816E+01 0.137E+02 0.747E+03 0.190E-01 -.143E-01 0.389E+00 0.225E-03 0.130E-03 -.204E-01 -.176E+01 0.398E+01 -.776E+03 0.178E+01 -.402E+01 0.775E+03 -.252E-01 0.371E-01 0.509E+00 -.160E-03 -.270E-03 -.208E-01 -.511E+01 -.785E+01 -.781E+03 0.510E+01 0.783E+01 0.781E+03 0.733E-02 0.126E-01 0.444E+00 -.168E-03 -.467E-04 -.203E-01 0.300E+01 0.284E+01 -.780E+03 -.304E+01 -.281E+01 0.780E+03 0.441E-01 -.353E-01 0.501E+00 -.600E-03 0.239E-03 -.203E-01 0.781E+00 -.142E+02 -.770E+03 -.845E+00 0.142E+02 0.770E+03 0.647E-01 -.206E-01 0.521E+00 -.712E-04 0.395E-03 -.204E-01 -.377E+01 0.440E+01 -.787E+03 0.376E+01 -.440E+01 0.787E+03 0.992E-02 0.343E-02 0.368E+00 0.483E-03 0.282E-03 -.206E-01 -.409E+02 0.214E+02 -.243E+04 0.414E+02 -.214E+02 0.242E+04 -.533E+00 0.588E-01 0.127E+01 0.276E-03 0.126E-03 -.672E-02 0.390E+01 0.805E+02 -.256E+04 -.371E+01 -.808E+02 0.256E+04 -.189E+00 0.331E+00 0.994E+00 -.135E-03 -.256E-06 -.624E-02 0.587E+02 0.190E+02 -.244E+04 -.588E+02 -.191E+02 0.244E+04 0.604E-01 0.122E+00 0.213E+01 -.100E-03 -.298E-04 -.583E-02 -.324E+02 0.533E+02 -.260E+04 0.324E+02 -.533E+02 0.260E+04 -.525E-02 0.136E-01 0.689E+00 0.699E-03 0.106E-03 -.645E-02 0.104E+02 -.850E+02 -.253E+04 -.102E+02 0.854E+02 0.253E+04 -.177E+00 -.368E+00 0.837E+00 0.140E-03 0.263E-03 -.665E-02 0.498E+01 -.213E+02 -.263E+04 -.499E+01 0.213E+02 0.263E+04 0.880E-02 -.321E-02 0.935E+00 0.556E-03 0.462E-03 -.648E-02 0.432E+02 -.493E+02 -.259E+04 -.434E+02 0.496E+02 0.259E+04 0.130E+00 -.235E+00 0.757E+00 0.648E-04 -.877E-04 -.645E-02 0.130E+01 0.118E+02 -.263E+04 -.131E+01 -.119E+02 0.263E+04 0.109E-02 0.230E-01 0.957E+00 -.152E-04 0.129E-04 -.620E-02 0.334E+02 0.426E+02 -.260E+04 -.335E+02 -.430E+02 0.260E+04 0.184E+00 0.346E+00 0.121E+01 -.522E-03 -.130E-03 -.640E-02 0.380E+02 0.664E+01 -.260E+04 -.384E+02 -.663E+01 0.260E+04 0.370E+00 -.124E-01 0.108E+01 -.416E-03 -.386E-03 -.653E-02 -.585E+01 0.166E+02 -.263E+04 0.583E+01 -.166E+02 0.263E+04 0.191E-01 0.291E-02 0.976E+00 -.418E-04 -.830E-04 -.660E-02 -.532E+02 0.100E+02 -.258E+04 0.532E+02 -.100E+02 0.258E+04 -.435E-01 -.164E-01 0.820E+00 0.250E-03 -.179E-03 -.660E-02 -.560E+01 0.345E+01 -.263E+04 0.559E+01 -.351E+01 0.263E+04 0.557E-02 0.642E-01 0.994E+00 -.290E-03 -.133E-03 -.619E-02 -.450E+02 -.569E+02 -.257E+04 0.450E+02 0.569E+02 0.257E+04 0.172E-01 0.549E-01 0.526E+00 0.163E-03 0.149E-04 -.643E-02 -.610E+00 -.311E+02 -.262E+04 0.646E+00 0.311E+02 0.262E+04 -.364E-01 0.326E-01 0.974E+00 -.249E-03 0.321E-03 -.650E-02 -.996E+01 -.209E+02 -.262E+04 0.993E+01 0.209E+02 0.262E+04 0.361E-01 0.452E-02 0.986E+00 -.369E-03 -.267E-03 -.635E-02 -.502E+02 0.877E+02 -.282E+03 0.542E+02 -.941E+02 0.281E+03 -.416E+01 0.681E+01 0.650E+00 0.293E-04 -.419E-04 0.565E-03 -.498E+02 -.649E+02 -.259E+03 0.533E+02 0.697E+02 0.255E+03 -.381E+01 -.534E+01 0.346E+01 0.286E-04 0.265E-04 0.526E-03 -.326E+02 0.243E+00 -.315E+03 0.389E+02 0.776E-01 0.317E+03 -.656E+01 -.404E+00 -.168E+01 0.632E-04 -.614E-05 0.562E-03 0.541E+02 -.783E+02 -.326E+03 -.579E+02 0.857E+02 0.328E+03 0.364E+01 -.729E+01 -.170E+01 -.632E-04 0.784E-04 0.578E-03 -.152E+01 0.245E+02 -.172E+04 -.305E+02 -.178E+02 0.173E+04 0.326E+02 -.651E+01 -.192E+02 0.738E-04 -.457E-04 0.351E-02 0.142E+03 0.642E+02 -.187E+04 -.159E+03 -.102E+03 0.186E+04 0.164E+02 0.375E+02 0.503E+01 -.167E-03 -.166E-03 0.353E-02 -.317E+03 0.232E+02 -.141E+04 0.366E+03 -.226E+02 0.139E+04 -.483E+02 -.808E+00 0.137E+02 0.113E-03 -.546E-04 0.326E-02 0.143E+03 -.253E+03 -.140E+04 -.166E+03 0.298E+03 0.141E+04 0.227E+02 -.444E+02 -.102E+02 -.770E-04 0.772E-04 0.332E-02 0.952E+02 0.208E+03 -.146E+04 -.982E+02 -.214E+03 0.146E+04 0.327E+01 0.542E+01 -.192E+01 -.164E-04 -.427E-04 0.325E-02 ----------------------------------------------------------------------------------------------- -.157E+02 0.149E+02 0.142E+02 0.199E-12 0.000E+00 0.705E-11 0.157E+02 -.149E+02 -.134E+02 -.133E-04 -.178E-03 -.831E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08525 6.40171 29.03097 -0.002469 0.003192 0.032448 9.70022 8.80057 29.03061 -0.000553 -0.001234 0.028123 8.31523 6.40177 29.03106 0.002468 0.005124 0.031700 6.92831 8.80175 29.02680 -0.002463 0.003372 0.017254 12.47119 4.00004 29.03280 0.006948 0.003607 0.051322 11.08411 1.59966 29.02726 0.010523 0.010239 0.029558 9.70018 3.99999 29.02724 0.001637 -0.002455 0.022233 2.77004 1.60029 29.03222 0.003368 0.008217 0.044038 15.24343 8.80354 29.02794 -0.000940 -0.007102 0.028293 13.85731 6.40223 29.03251 -0.001352 -0.007996 0.052792 12.47219 8.80178 29.02771 0.001829 0.002385 0.026973 5.54285 6.40218 29.03228 -0.001639 -0.003190 0.046071 8.31627 1.59939 29.02725 -0.006967 0.006624 0.027394 6.92957 4.00037 29.03214 -0.006959 0.003885 0.041716 5.54343 1.59947 29.03244 -0.008990 0.005481 0.048234 4.15638 4.00063 29.03029 -0.004688 0.001009 0.054751 12.47177 7.19789 2.27837 0.008560 0.003948 -0.106079 11.08810 4.80084 2.27751 0.000850 -0.011793 -0.107837 9.70079 7.19976 2.28384 0.003427 -0.000865 -0.109374 2.77590 4.79585 2.29190 -0.019579 0.018089 -0.121305 11.08435 9.60042 2.27783 0.008610 -0.000876 -0.107183 4.15477 2.40446 2.28977 0.012269 -0.029564 -0.118191 8.31668 9.60137 2.27631 -0.003693 -0.000422 -0.109412 1.39492 2.40458 2.28496 -0.020513 -0.013695 -0.118573 8.31527 4.80146 2.27619 -0.003144 -0.015873 -0.107772 6.93004 7.20048 2.27716 -0.007456 -0.002644 -0.099548 5.53751 4.79695 2.28656 0.030496 0.011370 -0.123095 4.15674 7.19239 2.28063 0.002305 0.017898 -0.111163 9.70301 2.39742 2.27726 -0.001468 0.018123 -0.104467 8.31598 0.00059 2.27715 -0.010263 -0.010135 -0.112445 6.92165 2.40247 2.27989 0.016024 -0.005847 -0.114763 11.08682 0.00116 2.27545 0.015683 -0.008862 -0.114721 5.53365 3.19800 4.54178 0.008300 -0.005099 0.071644 4.15950 5.58898 4.54841 0.005449 0.014635 0.077909 2.78380 3.20143 4.55730 -0.012559 -0.011945 0.077014 12.47255 5.59626 4.53122 -0.009981 0.004886 0.057275 6.93471 0.79674 4.52370 0.004924 -0.002226 0.032235 11.09134 7.99660 4.52718 0.001982 0.001880 0.037772 4.15826 0.79125 4.52882 -0.001879 -0.012133 0.051878 13.86338 7.99713 4.52252 0.001866 0.005122 0.028987 9.70192 5.59180 4.53048 -0.004040 -0.003278 0.042805 8.32047 3.18887 4.51719 -0.000936 -0.000473 0.021859 6.93314 5.59939 4.52415 0.012568 0.009400 0.038452 11.09093 3.19260 4.52402 -0.005671 -0.002283 0.037351 8.31407 7.99629 4.52852 -0.004063 -0.001968 0.037944 1.38503 0.79734 4.52283 -0.002109 -0.006753 0.034829 5.54099 7.99984 4.52008 0.001509 0.003367 0.023878 9.70317 0.79476 4.53294 0.002012 -0.002309 0.026111 6.95531 3.98642 6.77975 -0.001686 -0.013746 -0.023049 5.55489 1.56679 6.81440 0.000602 -0.011348 0.026331 4.15868 3.98130 6.87400 -0.036414 0.010509 0.071565 8.32202 1.58512 6.83341 -0.001699 -0.008780 0.027292 5.55740 6.40650 6.81252 -0.011815 0.014604 0.024627 15.24789 8.79176 6.82537 -0.001142 -0.001440 0.024941 13.85114 6.40364 6.81960 -0.001228 0.007101 0.028540 12.47752 8.78771 6.82258 -0.000308 0.002316 0.025412 2.76627 1.56794 6.81733 -0.003675 -0.002928 0.031591 12.45533 3.99039 6.82021 -0.008811 -0.000761 0.027909 11.08764 1.58687 6.82593 0.000466 0.001054 0.029273 9.70699 3.98822 6.82786 0.012508 0.001796 0.029107 9.70383 8.78237 6.82385 -0.002845 -0.000016 0.023544 8.32188 6.39009 6.83839 0.004277 0.007726 0.035372 6.93229 8.78779 6.82159 -0.001656 -0.000158 0.023472 11.08588 6.39049 6.82629 -0.001645 0.000169 0.023031 7.24509 3.38474 9.58835 -0.139638 0.330484 -0.160882 7.25204 4.92264 9.20039 -0.366601 -0.546559 0.231630 5.17237 4.14572 9.37500 -0.271059 -0.082926 -0.230852 3.78756 4.91964 9.32462 -0.145960 0.093522 0.003913 6.71923 4.21561 9.67807 0.583771 0.157418 -0.310999 4.19170 4.05485 9.12278 0.096393 -0.033634 0.062505 8.47863 4.50965 11.76812 0.681238 -0.255928 0.113538 6.47107 5.73085 12.43340 -0.662037 0.677378 0.194710 7.09164 4.46744 12.15898 0.259730 -0.336684 0.172562 ----------------------------------------------------------------------------------- total drift: 0.000003 0.000021 -0.007920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4878181592 eV energy without entropy= -455.4889406698 energy(sigma->0) = -455.48819233 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.213 7.203 7.790 5 0.375 0.213 7.202 7.790 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.203 7.790 8 0.375 0.213 7.202 7.790 9 0.375 0.213 7.204 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.203 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.202 7.790 15 0.374 0.213 7.202 7.790 16 0.375 0.212 7.203 7.790 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.274 7.197 7.836 20 0.365 0.273 7.197 7.836 21 0.366 0.273 7.197 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.365 0.273 7.201 7.839 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.200 7.838 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.201 7.838 32 0.365 0.273 7.196 7.835 33 0.367 0.276 7.197 7.840 34 0.366 0.275 7.198 7.838 35 0.367 0.276 7.195 7.837 36 0.366 0.274 7.199 7.839 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.838 39 0.366 0.275 7.199 7.839 40 0.366 0.274 7.200 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.275 7.198 7.839 47 0.366 0.275 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.224 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.356 0.240 7.167 7.763 52 0.376 0.216 7.204 7.797 53 0.376 0.215 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.209 7.798 59 0.376 0.215 7.202 7.793 60 0.376 0.218 7.202 7.796 61 0.377 0.216 7.201 7.793 62 0.377 0.218 7.204 7.799 63 0.376 0.217 7.200 7.793 64 0.377 0.216 7.201 7.793 65 1.148 0.605 0.343 2.096 66 1.118 0.596 0.327 2.040 67 1.127 0.736 0.332 2.194 68 1.174 0.628 0.352 2.153 69 0.147 0.642 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.155 0.625 0.000 0.780 73 0.520 0.702 0.116 1.338 -------------------------------------------------- tot 29.39 21.45 462.30 513.14 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): 10185.526 User time (sec): 8441.853 System time (sec): 1743.674 Elapsed time (sec): 10190.466 Maximum memory used (kb): 218532. Average memory used (kb): N/A Minor page faults: 482332 Major page faults: 7 Voluntary context switches: 4460