Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:12:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 18 5 1420 608 99 Max 33 19 6 1427 631 106 Sum 1547 889 263 68281 29759 4869 bravais-lattice index = 14 lattice parameter (alat) = 6.0679 a.u. unit-cell volume = 755.4933 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 306.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.067910 celldm(2)= 1.730925 celldm(3)= 1.953597 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.730925 0.000000 ) a(3) = ( 0.000000 0.000000 1.953597 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.577726 -0.000000 ) b(3) = ( 0.000000 0.000000 0.511876 ) PseudoPot. # 1 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ir 9.00 192.21700 Ir( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8654625 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9767985 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8654625 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9767985 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8654625 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9767985 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8654625 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9767985 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1279691), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2559381), wk = 0.0062500 k( 4) = ( 0.0000000 0.1155452 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1155452 0.1279691), wk = 0.0250000 k( 6) = ( 0.0000000 0.1155452 -0.2559381), wk = 0.0125000 k( 7) = ( 0.0000000 0.2310903 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2310903 0.1279691), wk = 0.0250000 k( 9) = ( 0.0000000 0.2310903 -0.2559381), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1279691), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2559381), wk = 0.0125000 k( 13) = ( 0.1250000 0.1155452 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1155452 0.1279691), wk = 0.0500000 k( 15) = ( 0.1250000 0.1155452 -0.2559381), wk = 0.0250000 k( 16) = ( 0.1250000 0.2310903 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2310903 0.1279691), wk = 0.0500000 k( 18) = ( 0.1250000 0.2310903 -0.2559381), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1279691), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2559381), wk = 0.0125000 k( 22) = ( 0.2500000 0.1155452 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1155452 0.1279691), wk = 0.0500000 k( 24) = ( 0.2500000 0.1155452 -0.2559381), wk = 0.0250000 k( 25) = ( 0.2500000 0.2310903 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2310903 0.1279691), wk = 0.0500000 k( 27) = ( 0.2500000 0.2310903 -0.2559381), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1279691), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2559381), wk = 0.0125000 k( 31) = ( 0.3750000 0.1155452 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1155452 0.1279691), wk = 0.0500000 k( 33) = ( 0.3750000 0.1155452 -0.2559381), wk = 0.0250000 k( 34) = ( 0.3750000 0.2310903 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2310903 0.1279691), wk = 0.0500000 k( 36) = ( 0.3750000 0.2310903 -0.2559381), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1279691), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2559381), wk = 0.0062500 k( 40) = ( -0.5000000 0.1155452 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1155452 0.1279691), wk = 0.0250000 k( 42) = ( -0.5000000 0.1155452 -0.2559381), wk = 0.0125000 k( 43) = ( -0.5000000 0.2310903 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2310903 0.1279691), wk = 0.0250000 k( 45) = ( -0.5000000 0.2310903 -0.2559381), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 68281 G-vectors FFT dimensions: ( 36, 60, 72) Smooth grid: 29759 G-vectors FFT dimensions: ( 25, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 162, 62) NL pseudopotentials 0.24 Mb ( 81, 192) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1422) G-vector shells 0.01 Mb ( 727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 162, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 51.99717, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 57.7 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 4.0 total cpu time spent up to now is 98.4 secs total energy = -258.77136201 Ry Harris-Foulkes estimate = -258.78728901 Ry estimated scf accuracy < 0.09761906 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.8 secs total energy = -258.76573499 Ry Harris-Foulkes estimate = -258.77429668 Ry estimated scf accuracy < 0.04104795 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.89E-05, avg # of iterations = 1.2 total cpu time spent up to now is 121.6 secs total energy = -258.76710956 Ry Harris-Foulkes estimate = -258.76742782 Ry estimated scf accuracy < 0.00340108 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 152.5 secs total energy = -258.76786226 Ry Harris-Foulkes estimate = -258.76830152 Ry estimated scf accuracy < 0.00081159 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 2.1 total cpu time spent up to now is 168.3 secs total energy = -258.76807137 Ry Harris-Foulkes estimate = -258.76808840 Ry estimated scf accuracy < 0.00014141 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 1.4 total cpu time spent up to now is 179.6 secs total energy = -258.76807551 Ry Harris-Foulkes estimate = -258.76808246 Ry estimated scf accuracy < 0.00002114 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 4.1 total cpu time spent up to now is 203.3 secs total energy = -258.76808432 Ry Harris-Foulkes estimate = -258.76808626 Ry estimated scf accuracy < 0.00000644 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.8 total cpu time spent up to now is 215.0 secs total energy = -258.76808471 Ry Harris-Foulkes estimate = -258.76808499 Ry estimated scf accuracy < 0.00000111 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.1 total cpu time spent up to now is 234.9 secs total energy = -258.76808506 Ry Harris-Foulkes estimate = -258.76808520 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 247.5 secs total energy = -258.76808511 Ry Harris-Foulkes estimate = -258.76808511 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 4.1 total cpu time spent up to now is 271.9 secs total energy = -258.76808514 Ry Harris-Foulkes estimate = -258.76808514 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 2.4 total cpu time spent up to now is 288.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3699 PWs) bands (ev): 1.9914 1.9914 5.0492 5.0492 5.2500 5.2500 7.0238 7.0238 7.3579 7.3579 7.4287 7.4287 9.2714 9.2714 9.6097 9.6097 9.6503 9.6503 9.8271 9.8271 10.2784 10.2784 10.3866 10.3866 10.6186 10.6186 11.0149 11.0149 11.2628 11.2628 11.5291 11.5291 11.9887 11.9887 12.0390 12.0390 12.2203 12.2203 12.4420 12.4420 12.9451 12.9451 13.0715 13.0715 13.7150 13.7150 13.9357 13.9357 13.9882 13.9882 14.7778 14.7778 15.6527 15.6527 15.8391 15.8391 17.1842 17.1842 18.8022 18.8022 19.1535 19.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1280 ( 3715 PWs) bands (ev): 2.2560 2.2560 4.1006 4.1006 5.8549 5.8549 6.8276 6.8276 7.0750 7.0750 8.4749 8.4749 8.8382 8.8382 9.4954 9.4954 9.6846 9.6846 9.7687 9.7687 10.3185 10.3185 10.4005 10.4005 10.6155 10.6155 10.8328 10.8328 11.2229 11.2229 11.4251 11.4251 11.9267 11.9267 12.1413 12.1413 12.2616 12.2616 12.8333 12.8333 13.0648 13.0648 13.2274 13.2274 13.3565 13.3565 13.7837 13.7837 13.8862 13.8862 14.3494 14.3494 15.9486 15.9486 16.7182 16.7182 17.3294 17.3294 18.6430 18.6430 19.0212 19.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2559 ( 3730 PWs) bands (ev): 3.0107 3.0107 3.0107 3.0107 6.3883 6.3883 6.3883 6.3883 7.7074 7.7074 7.7074 7.7074 9.3087 9.3087 9.3087 9.3087 9.7578 9.7578 9.7578 9.7578 10.4144 10.4144 10.4144 10.4144 10.7353 10.7353 10.7353 10.7353 11.2273 11.2273 11.2273 11.2273 11.9812 11.9812 11.9812 11.9812 12.7021 12.7021 12.7021 12.7021 13.1046 13.1046 13.1046 13.1046 13.5001 13.5001 13.5001 13.5001 13.8991 13.8991 13.8991 13.8991 16.6996 16.6996 16.6996 16.6996 18.2009 18.2009 18.2009 18.2009 19.2151 19.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 3718 PWs) bands (ev): 2.2123 2.2123 4.7178 4.7178 5.3407 5.3407 6.1489 6.1489 7.3602 7.3602 8.5094 8.5094 9.0631 9.0631 9.6185 9.6185 9.9074 9.9074 9.9316 9.9316 10.3062 10.3062 10.4258 10.4258 10.6416 10.6416 10.9947 10.9947 11.2053 11.2053 11.5820 11.5820 11.8669 11.8669 12.0989 12.0989 12.1572 12.1572 12.3062 12.3062 12.7224 12.7224 13.0979 13.0979 13.5057 13.5057 13.8222 13.8222 14.0302 14.0302 14.5882 14.5882 15.8621 15.8621 16.4730 16.4730 17.6951 17.6951 18.4328 18.4328 18.9379 18.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1280 ( 3736 PWs) bands (ev): 2.4713 2.4713 4.1985 4.1985 5.4098 5.4098 5.9869 5.9869 7.9775 7.9775 8.4304 8.4304 8.7667 8.7667 9.6663 9.6663 9.7843 9.7843 9.9419 9.9419 10.3456 10.3456 10.4344 10.4344 10.6253 10.6253 10.9869 10.9869 11.1226 11.1226 11.4246 11.4246 11.8955 11.8955 12.0625 12.0625 12.1526 12.1526 12.6302 12.6302 13.0322 13.0322 13.1738 13.1738 13.4905 13.4905 13.6580 13.6580 13.8576 13.8576 14.3091 14.3091 16.0808 16.0808 17.2169 17.2169 17.4860 17.4860 18.8128 18.8128 19.0888 19.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.2559 ( 3736 PWs) bands (ev): 3.2027 3.2027 3.2027 3.2027 5.7492 5.7492 5.7492 5.7492 8.2360 8.2360 8.2360 8.2360 9.0956 9.0956 9.0956 9.0956 9.8774 9.8774 9.8774 9.8774 10.5047 10.5047 10.5047 10.5047 10.8562 10.8562 10.8562 10.8562 11.2022 11.2022 11.2022 11.2022 11.8964 11.8964 11.8964 11.8964 12.6019 12.6019 12.6019 12.6019 12.9263 12.9263 12.9263 12.9263 13.6719 13.6719 13.6719 13.6719 13.9858 13.9858 13.9858 13.9858 16.7092 16.7092 16.7092 16.7092 18.5697 18.5697 18.5697 18.5697 19.1066 19.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2311-0.0000 ( 3748 PWs) bands (ev): 2.8462 2.8462 3.7879 3.7879 5.5263 5.5263 5.7263 5.7263 7.6043 7.6043 8.2083 8.2083 9.6841 9.6841 9.7911 9.7911 10.0461 10.0461 10.1278 10.1278 10.3294 10.3294 10.6631 10.6631 10.7146 10.7146 11.0894 11.0894 11.1572 11.1572 11.4690 11.4690 11.7271 11.7271 11.8792 11.8792 12.1142 12.1142 12.2025 12.2025 12.4700 12.4700 12.9715 12.9715 13.4434 13.4434 13.8251 13.8251 13.9647 13.9647 14.1982 14.1982 16.4141 16.4141 17.2844 17.2844 17.7734 17.7734 18.8059 18.8059 19.0077 19.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2311 0.1280 ( 3755 PWs) bands (ev): 3.0838 3.0838 3.9334 3.9334 4.9939 4.9939 5.4322 5.4322 8.0456 8.0456 8.2827 8.2827 9.3456 9.3456 9.7810 9.7810 9.8860 9.8860 10.0850 10.0850 10.5166 10.5166 10.7446 10.7446 10.8240 10.8240 11.0408 11.0408 11.1562 11.1562 11.3191 11.3191 11.6417 11.6417 11.8205 11.8205 12.1882 12.1882 12.5409 12.5409 12.6064 12.6064 12.9272 12.9272 13.5041 13.5041 13.6705 13.6705 13.9768 13.9768 14.2245 14.2245 16.5940 16.5940 17.5879 17.5879 18.2373 18.2373 18.3801 18.3801 18.9887 18.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2311-0.2559 ( 3732 PWs) bands (ev): 3.7004 3.7004 3.7004 3.7004 4.8458 4.8458 4.8458 4.8458 8.4157 8.4157 8.4157 8.4157 9.2738 9.2738 9.2738 9.2738 10.0190 10.0190 10.0190 10.0190 10.7653 10.7653 10.7653 10.7653 10.9322 10.9322 10.9322 10.9322 11.2538 11.2538 11.2538 11.2538 11.5631 11.5631 11.5631 11.5631 12.4923 12.4923 12.4923 12.4923 12.7792 12.7792 12.7792 12.7792 13.4370 13.4370 13.4370 13.4370 14.4112 14.4112 14.4112 14.4112 17.0457 17.0457 17.0457 17.0457 18.7113 18.7113 18.7113 18.7113 19.3836 19.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 3709 PWs) bands (ev): 2.2400 2.2400 5.1730 5.1730 5.4966 5.4966 6.9109 6.9109 7.4820 7.4820 7.6338 7.6338 9.4362 9.4362 9.5642 9.5642 9.6376 9.6376 9.8002 9.8002 9.9554 9.9554 10.2972 10.2972 10.6315 10.6315 10.9946 10.9946 11.4618 11.4618 11.5423 11.5423 11.7228 11.7228 11.8819 11.8819 12.1278 12.1278 12.2078 12.2078 12.9908 12.9908 13.2045 13.2045 13.7790 13.7790 13.8498 13.8498 14.2907 14.2907 14.9029 14.9029 15.3491 15.3491 15.7864 15.7864 17.2871 17.2871 18.7249 18.7249 19.0197 19.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9269 0.9269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1280 ( 3730 PWs) bands (ev): 2.4982 2.4982 4.2988 4.2988 5.9848 5.9848 6.7531 6.7531 7.2831 7.2831 8.6165 8.6165 9.0569 9.0569 9.4862 9.4862 9.6577 9.6577 9.8219 9.8219 9.8808 9.8808 10.2480 10.2480 10.6099 10.6099 10.9219 10.9219 11.2594 11.2594 11.5026 11.5026 11.7516 11.7516 11.8313 11.8313 12.1317 12.1317 12.7623 12.7623 13.0957 13.0957 13.1964 13.1964 13.6030 13.6030 13.6831 13.6831 14.1106 14.1106 14.4878 14.4878 15.8259 15.8259 16.3819 16.3819 17.4680 17.4680 18.3266 18.3266 18.9690 18.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2559 ( 3720 PWs) bands (ev): 3.2346 3.2346 3.2353 3.2353 6.4014 6.4014 6.4096 6.4096 7.9300 7.9300 7.9396 7.9396 9.4604 9.4604 9.4670 9.4670 9.6816 9.6816 9.7221 9.7221 10.0197 10.0197 10.0790 10.0790 10.7794 10.7794 10.9120 10.9120 11.1337 11.1337 11.2844 11.2844 11.7053 11.7053 11.8249 11.8249 12.5324 12.5324 12.8075 12.8075 13.0314 13.0314 13.1586 13.1586 13.6449 13.6449 13.6646 13.6646 13.9312 13.9312 13.9949 13.9949 16.5549 16.5549 16.6558 16.6558 17.6053 17.6053 17.6743 17.6743 19.3986 19.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1155-0.0000 ( 3717 PWs) bands (ev): 2.4574 2.4574 4.8689 4.8689 5.5626 5.5626 6.2305 6.2305 7.5143 7.5143 8.5034 8.5034 9.1092 9.1092 9.5559 9.5559 9.8754 9.8754 9.9943 9.9943 10.0851 10.0851 10.4393 10.4393 10.6540 10.6540 10.9267 10.9267 11.1351 11.1351 11.5531 11.5531 11.6306 11.6306 11.8850 11.8850 12.0560 12.0560 12.2784 12.2784 12.7812 12.7812 13.1683 13.1683 13.4298 13.4298 13.9094 13.9094 14.2851 14.2851 14.6794 14.6794 15.8767 15.8767 16.0259 16.0259 17.9307 17.9307 18.6477 18.6477 18.8381 18.8381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1155 0.1280 ( 3734 PWs) bands (ev): 2.7094 2.7094 4.3826 4.3826 5.5896 5.5896 6.0718 6.0718 8.0778 8.0778 8.5290 8.5290 8.9210 8.9210 9.6204 9.6204 9.7787 9.7787 9.9052 9.9052 10.0967 10.0967 10.3314 10.3314 10.6769 10.6769 10.8042 10.8042 11.0454 11.0454 11.4446 11.4446 11.6809 11.6809 11.8808 11.8808 12.1360 12.1360 12.6587 12.6587 12.9870 12.9870 13.2763 13.2763 13.4204 13.4204 13.7164 13.7164 14.1159 14.1159 14.4394 14.4394 16.1017 16.1017 16.6670 16.6670 17.6240 17.6240 18.5200 18.5200 18.9833 18.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1155-0.2559 ( 3746 PWs) bands (ev): 3.4205 3.4205 3.4212 3.4212 5.8601 5.8601 5.8623 5.8623 8.3856 8.3856 8.3878 8.3878 9.2096 9.2096 9.2123 9.2123 9.7978 9.7978 9.8252 9.8252 10.2482 10.2482 10.2724 10.2724 10.6614 10.6614 10.8085 10.8085 11.0416 11.0416 11.2638 11.2638 11.8233 11.8233 11.8253 11.8253 12.4542 12.4542 12.6862 12.6862 12.8953 12.8953 13.0429 13.0429 13.7247 13.7247 13.7424 13.7424 14.1104 14.1104 14.1733 14.1733 16.6369 16.6369 16.7267 16.7267 17.8344 17.8344 17.8959 17.8959 19.1904 19.1908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2311-0.0000 ( 3745 PWs) bands (ev): 3.0780 3.0780 3.9897 3.9897 5.6895 5.6895 5.8575 5.8575 7.7962 7.7962 8.3896 8.3896 9.5081 9.5081 9.7730 9.7730 10.0130 10.0130 10.1281 10.1281 10.2691 10.2691 10.4666 10.4666 10.6313 10.6313 10.8819 10.8819 11.0761 11.0761 11.3651 11.3651 11.6215 11.6215 11.8012 11.8012 11.9758 11.9758 12.1932 12.1932 12.4997 12.4997 12.8704 12.8704 13.4617 13.4617 13.9342 13.9342 14.1523 14.1523 14.4143 14.4143 16.6239 16.6239 16.8734 16.8734 17.8043 17.8043 18.0237 18.0237 19.0670 19.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2311 0.1280 ( 3736 PWs) bands (ev): 3.3063 3.3063 4.1181 4.1181 5.1936 5.1936 5.5779 5.5779 8.2251 8.2251 8.4727 8.4727 9.3017 9.3017 9.7681 9.7681 9.8744 9.8744 10.0465 10.0465 10.1861 10.1861 10.3690 10.3690 10.7267 10.7267 10.8349 10.8349 11.0884 11.0884 11.4320 11.4320 11.6328 11.6328 11.9414 11.9414 12.1296 12.1296 12.3818 12.3818 12.5917 12.5917 12.8861 12.8861 13.5019 13.5019 13.7888 13.7888 14.1293 14.1293 14.4194 14.4194 16.7961 16.7961 17.3851 17.3851 17.9246 17.9246 18.1857 18.1857 18.6457 18.6457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2311-0.2559 ( 3726 PWs) bands (ev): 3.8922 3.8922 3.8929 3.8929 5.0389 5.0389 5.0392 5.0392 8.5886 8.5886 8.5921 8.5921 9.3251 9.3251 9.3343 9.3343 9.9103 9.9103 9.9721 9.9721 10.1845 10.1845 10.2573 10.2573 10.7782 10.7782 10.7894 10.7894 11.2361 11.2361 11.3373 11.3373 11.8514 11.8514 11.8700 11.8700 12.2922 12.2922 12.4877 12.4877 12.6637 12.6637 12.8285 12.8285 13.4260 13.4260 13.4446 13.4446 14.6241 14.6241 14.6416 14.6416 17.1330 17.1330 17.2087 17.2087 18.1508 18.1508 18.1663 18.1663 18.9691 18.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 3739 PWs) bands (ev): 2.9633 2.9633 5.4965 5.4965 6.1636 6.1636 6.6345 6.6345 7.7373 7.7373 8.0216 8.0216 8.9966 8.9966 9.2132 9.2132 9.6797 9.6797 9.7973 9.7973 9.9942 9.9942 10.4051 10.4051 10.5998 10.5998 10.7406 10.7406 11.1757 11.1757 11.4369 11.4369 11.7621 11.7621 12.0230 12.0230 12.1227 12.1227 12.3162 12.3162 12.7853 12.7853 13.1296 13.1296 13.3984 13.3984 13.9900 13.9900 14.6756 14.6756 14.9353 14.9353 15.4493 15.4493 16.0969 16.0969 17.4561 17.4561 17.6887 17.6887 17.9796 17.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5388 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1280 ( 3717 PWs) bands (ev): 3.1973 3.1973 4.8239 4.8239 6.3029 6.3029 6.5570 6.5570 7.8374 7.8374 8.6209 8.6209 9.0679 9.0679 9.3439 9.3439 9.5691 9.5691 9.6404 9.6404 9.9598 9.9598 10.1418 10.1418 10.6216 10.6216 10.6713 10.6713 11.2143 11.2143 11.4321 11.4321 11.7283 11.7283 11.9094 11.9094 12.0486 12.0486 12.6682 12.6682 13.0274 13.0274 13.1183 13.1183 13.4506 13.4506 13.7410 13.7410 14.3898 14.3898 14.9005 14.9005 15.3630 15.3630 16.4425 16.4425 16.9514 16.9514 18.1573 18.1573 18.3772 18.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9381 0.9381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2559 ( 3708 PWs) bands (ev): 3.8648 3.8648 3.8667 3.8667 6.4081 6.4081 6.4270 6.4270 8.4525 8.4525 8.4639 8.4639 9.2339 9.2339 9.3052 9.3052 9.5447 9.5447 9.5990 9.5990 9.8849 9.8849 9.9659 9.9659 10.7132 10.7132 10.7687 10.7687 11.2057 11.2057 11.2493 11.2493 11.7385 11.7385 11.8793 11.8793 12.2209 12.2209 12.6384 12.6384 12.9416 12.9416 13.1969 13.1969 13.6998 13.6998 13.8401 13.8401 14.1373 14.1373 14.2755 14.2755 15.9838 15.9838 16.0956 16.0956 17.3731 17.3731 17.4184 17.4184 19.0909 19.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1155-0.0000 ( 3749 PWs) bands (ev): 3.1687 3.1687 5.2634 5.2634 6.1454 6.1454 6.3624 6.3624 7.8710 7.8710 8.4246 8.4246 8.8677 8.8677 9.0708 9.0708 9.9462 9.9462 10.0459 10.0459 10.1194 10.1194 10.3169 10.3169 10.4224 10.4224 10.8422 10.8422 11.1424 11.1424 11.3552 11.3552 11.4597 11.4597 11.8342 11.8342 12.0380 12.0380 12.4008 12.4008 12.7066 12.7066 13.0367 13.0367 13.1816 13.1816 14.1120 14.1120 14.4239 14.4239 15.2603 15.2603 15.3975 15.3975 16.3579 16.3579 17.4782 17.4782 18.0205 18.0205 18.4957 18.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1155 0.1280 ( 3729 PWs) bands (ev): 3.3953 3.3953 4.8726 4.8726 6.0312 6.0312 6.2511 6.2511 8.2702 8.2702 8.5808 8.5808 8.9255 8.9255 9.2799 9.2799 9.5824 9.5824 9.9041 9.9041 10.1103 10.1103 10.2315 10.2315 10.4200 10.4200 10.7233 10.7233 11.0889 11.0889 11.4161 11.4161 11.6250 11.6250 11.7465 11.7465 12.0908 12.0908 12.6390 12.6390 12.8384 12.8384 13.2113 13.2113 13.3442 13.3442 13.8261 13.8261 14.2281 14.2281 14.9872 14.9872 15.7459 15.7459 16.6151 16.6151 17.1132 17.1132 18.0358 18.0358 18.4506 18.4506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1155-0.2559 ( 3716 PWs) bands (ev): 4.0320 4.0320 4.0338 4.0338 6.1064 6.1064 6.1174 6.1174 8.5945 8.5945 8.6171 8.6171 9.1549 9.1549 9.1787 9.1787 9.5945 9.5945 9.6208 9.6208 10.1046 10.1046 10.1638 10.1638 10.4878 10.4878 10.6043 10.6043 11.1593 11.1593 11.2786 11.2786 11.8009 11.8009 11.8069 11.8069 12.1678 12.1678 12.4838 12.4838 12.9855 12.9855 13.2098 13.2098 13.7008 13.7008 13.7179 13.7179 14.4125 14.4125 14.4641 14.4641 16.2153 16.2153 16.3129 16.3129 17.4315 17.4315 17.5146 17.5146 18.7038 18.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2311-0.0000 ( 3713 PWs) bands (ev): 3.7443 3.7443 4.5503 4.5503 6.0743 6.0743 6.2000 6.2000 8.2157 8.2157 8.5720 8.5720 9.1019 9.1019 9.3694 9.3694 9.7171 9.7171 10.0531 10.0531 10.0867 10.0867 10.3065 10.3065 10.6526 10.6526 10.8127 10.8127 11.0355 11.0355 11.1267 11.1267 11.4093 11.4093 11.4840 11.4840 11.8470 11.8470 12.0876 12.0876 12.6828 12.6828 12.8594 12.8594 13.4126 13.4126 13.8694 13.8694 14.6886 14.6886 15.0918 15.0918 16.0425 16.0425 16.7556 16.7556 17.3339 17.3339 18.3467 18.3467 18.5800 18.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2311 0.1280 ( 3723 PWs) bands (ev): 3.9408 3.9408 4.6297 4.6297 5.7114 5.7114 5.9537 5.9537 8.5054 8.5054 8.6784 8.6784 9.0391 9.0391 9.2960 9.2960 9.4983 9.4983 9.7145 9.7145 10.1555 10.1555 10.3332 10.3332 10.6018 10.6018 10.8247 10.8247 11.0975 11.0975 11.4242 11.4242 11.6056 11.6056 11.7589 11.7589 11.9239 11.9239 12.1619 12.1619 12.6959 12.6959 12.9110 12.9110 13.5755 13.5755 13.8325 13.8325 14.3758 14.3758 14.8024 14.8024 16.5275 16.5275 17.0457 17.0457 17.2130 17.2130 17.8337 17.8337 18.4902 18.4902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2311-0.2559 ( 3720 PWs) bands (ev): 4.4271 4.4271 4.4283 4.4283 5.5516 5.5516 5.5548 5.5548 8.7664 8.7664 8.7789 8.7789 8.9991 8.9991 9.0067 9.0067 9.5710 9.5710 9.6305 9.6305 10.1074 10.1074 10.1936 10.1936 10.6506 10.6506 10.7181 10.7181 11.3619 11.3619 11.4499 11.4499 11.8213 11.8213 11.9246 11.9246 12.0670 12.0670 12.1865 12.1865 12.7815 12.7815 12.9169 12.9169 13.5376 13.5376 13.5643 13.5643 14.8018 14.8018 14.8109 14.8109 16.6713 16.6713 16.7038 16.7038 17.4437 17.4437 17.5537 17.5537 18.4292 18.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 3729 PWs) bands (ev): 4.0940 4.0940 5.8543 5.8543 6.3386 6.3386 6.7371 6.7371 7.5840 7.5840 8.1579 8.1579 8.7588 8.7588 9.1420 9.1420 9.3788 9.3788 9.4659 9.4659 9.6019 9.6019 10.3051 10.3051 10.4903 10.4903 10.7510 10.7510 11.4764 11.4764 11.6729 11.6729 12.0370 12.0370 12.2512 12.2512 12.4904 12.4904 12.6737 12.6737 12.9047 12.9047 13.1935 13.1935 13.3061 13.3061 14.0857 14.0857 14.5356 14.5356 14.6693 14.6693 15.3016 15.3016 16.4594 16.4594 16.5150 16.5150 17.2584 17.2584 17.9444 17.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1280 ( 3705 PWs) bands (ev): 4.2607 4.2607 5.4043 5.4043 6.3460 6.3460 6.6857 6.6857 7.6503 7.6503 8.5126 8.5126 8.6893 8.6893 9.0517 9.0517 9.2935 9.2935 9.6578 9.6578 9.7942 9.7942 10.2803 10.2803 10.5288 10.5288 11.0617 11.0617 11.3965 11.3965 11.5524 11.5524 12.0299 12.0299 12.2196 12.2196 12.4523 12.4523 12.5860 12.5860 12.8446 12.8446 13.1906 13.1906 13.4107 13.4107 13.9323 13.9323 14.4098 14.4098 14.9340 14.9340 15.0211 15.0211 15.9111 15.9111 16.5514 16.5514 17.3075 17.3075 17.9922 17.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5630 0.5630 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2559 ( 3708 PWs) bands (ev): 4.7297 4.7297 4.7409 4.7409 6.4214 6.4214 6.4637 6.4637 8.0934 8.0934 8.1193 8.1193 8.9683 8.9683 9.0058 9.0058 9.5552 9.5552 9.6054 9.6054 9.9426 9.9426 10.0663 10.0663 10.9737 10.9737 11.0249 11.0249 11.5203 11.5203 11.6951 11.6951 11.7984 11.7984 11.9781 11.9781 12.3016 12.3016 12.3755 12.3755 13.0139 13.0139 13.1569 13.1569 13.6256 13.6256 13.8066 13.8066 14.4309 14.4309 14.5499 14.5499 15.3654 15.3654 15.3958 15.3958 17.0706 17.0706 17.0920 17.0920 18.1432 18.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1155-0.0000 ( 3717 PWs) bands (ev): 4.2760 4.2760 5.7341 5.7341 6.3043 6.3043 6.6713 6.6713 7.7923 7.7923 8.3237 8.3237 8.5334 8.5334 8.8227 8.8227 9.5993 9.5993 9.8167 9.8167 9.9618 9.9618 10.1809 10.1809 10.4951 10.4951 10.6143 10.6143 11.0914 11.0914 11.3415 11.3415 11.6249 11.6249 12.1752 12.1752 12.2110 12.2110 12.7680 12.7680 13.0600 13.0600 13.3125 13.3125 13.3941 13.3941 13.8713 13.8713 14.7017 14.7017 14.8982 14.8982 15.4035 15.4035 16.2672 16.2672 16.7480 16.7480 17.5887 17.5887 17.8794 17.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9472 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1155 0.1280 ( 3716 PWs) bands (ev): 4.4351 4.4351 5.4520 5.4520 6.2339 6.2339 6.5980 6.5980 7.7727 7.7727 8.3232 8.3232 8.6588 8.6588 9.1201 9.1201 9.3941 9.3941 9.6949 9.6949 10.0588 10.0588 10.2656 10.2656 10.5172 10.5172 10.9489 10.9489 11.1383 11.1383 11.4668 11.4668 11.6238 11.6238 12.0219 12.0219 12.3692 12.3692 12.5975 12.5975 13.0656 13.0656 13.2360 13.2360 13.4471 13.4471 13.7870 13.7870 14.4696 14.4696 15.0362 15.0362 15.2782 15.2782 15.8330 15.8330 16.8306 16.8306 17.7528 17.7528 18.4671 18.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1155-0.2559 ( 3708 PWs) bands (ev): 4.8733 4.8733 4.8844 4.8844 6.3290 6.3290 6.3630 6.3630 8.0298 8.0298 8.0419 8.0419 8.9317 8.9317 8.9322 8.9322 9.6497 9.6497 9.6866 9.6866 10.1434 10.1434 10.2127 10.2127 10.7790 10.7790 10.8330 10.8330 11.3281 11.3281 11.3901 11.3901 11.9110 11.9110 12.0117 12.0117 12.2743 12.2743 12.3182 12.3182 13.1260 13.1260 13.2637 13.2637 13.5631 13.5631 13.6434 13.6434 14.5455 14.5455 14.6011 14.6011 15.4590 15.4590 15.4930 15.4930 17.2916 17.2916 17.3790 17.3790 18.4831 18.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2311-0.0000 ( 3725 PWs) bands (ev): 4.7554 4.7554 5.3296 5.3296 6.3137 6.3137 6.5154 6.5154 8.2267 8.2267 8.3936 8.3936 8.5064 8.5064 8.8512 8.8512 9.6574 9.6574 9.8548 9.8548 10.0276 10.0276 10.2718 10.2718 10.4543 10.4543 10.5790 10.5790 10.7712 10.7712 10.9740 10.9740 11.3084 11.3084 11.7567 11.7567 11.9579 11.9579 12.3352 12.3352 13.2530 13.2530 13.4530 13.4530 13.5964 13.5964 13.8550 13.8550 15.0916 15.0916 15.3214 15.3214 15.4927 15.4927 15.8428 15.8428 17.5185 17.5185 17.6882 17.6882 18.0116 18.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2311 0.1280 ( 3715 PWs) bands (ev): 4.8815 4.8815 5.3432 5.3432 6.1613 6.1613 6.3811 6.3811 8.0525 8.0525 8.1541 8.1541 8.6448 8.6448 8.9610 8.9610 9.5230 9.5230 9.7145 9.7145 10.2283 10.2283 10.2869 10.2869 10.6035 10.6035 10.8260 10.8260 10.9474 10.9474 11.2202 11.2202 11.5423 11.5423 11.7307 11.7307 12.1654 12.1654 12.2391 12.2391 13.2092 13.2092 13.3302 13.3302 13.6292 13.6292 13.7898 13.7898 14.6285 14.6285 14.9164 14.9164 15.7084 15.7084 15.7842 15.7842 17.3342 17.3342 17.7747 17.7747 18.5351 18.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8247 0.8247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2311-0.2559 ( 3718 PWs) bands (ev): 5.1780 5.1780 5.1853 5.1853 6.1205 6.1205 6.1351 6.1351 7.9955 7.9955 7.9960 7.9960 8.7404 8.7404 8.7516 8.7516 9.7103 9.7103 9.7145 9.7145 10.3361 10.3361 10.3427 10.3427 10.7277 10.7277 10.7279 10.7279 11.2336 11.2336 11.2450 11.2450 11.9480 11.9480 11.9769 11.9769 12.1968 12.1968 12.2241 12.2241 13.1366 13.1366 13.1818 13.1818 13.5929 13.5929 13.6047 13.6047 14.6888 14.6888 14.6937 14.6937 15.5080 15.5080 15.5216 15.5216 17.6807 17.6807 17.7759 17.7759 18.5914 18.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3744 PWs) bands (ev): 5.5029 5.5029 5.5029 5.5029 6.1114 6.1114 6.1114 6.1114 8.4597 8.4597 8.4597 8.4597 8.5414 8.5414 8.5414 8.5414 9.0709 9.0709 9.0709 9.0709 10.0540 10.0540 10.0540 10.0540 10.4189 10.4189 10.4189 10.4189 11.8493 11.8493 11.8493 11.8493 12.4125 12.4125 12.4125 12.4125 12.7519 12.7519 12.7519 12.7519 13.2154 13.2154 13.2154 13.2154 13.8430 13.8430 13.8430 13.8430 14.6635 14.6635 14.6635 14.6635 14.9551 14.9551 14.9551 14.9551 16.8616 16.8616 16.8616 16.8616 18.7109 18.7109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2140 0.2140 0.2140 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1280 ( 3712 PWs) bands (ev): 5.3548 5.3548 5.3553 5.3553 6.3656 6.3656 6.3810 6.3810 7.6986 7.6986 7.7165 7.7165 8.8460 8.8460 9.0356 9.0356 9.4127 9.4127 9.4992 9.4992 9.8614 9.8614 10.2122 10.2122 10.6446 10.6446 10.7717 10.7717 11.6465 11.6465 11.7756 11.7756 12.0371 12.0371 12.3011 12.3011 12.8362 12.8362 12.9492 12.9492 13.1254 13.1254 13.2695 13.2695 13.6042 13.6042 13.7326 13.7326 14.6536 14.6536 14.7126 14.7126 14.8848 14.8848 14.8920 14.8920 16.7255 16.7255 16.8753 16.8753 18.1090 18.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.9658 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2559 ( 3684 PWs) bands (ev): 5.2538 5.2538 5.2538 5.2538 6.6932 6.6932 6.6932 6.6932 7.2349 7.2349 7.2349 7.2349 9.0439 9.0439 9.0439 9.0439 9.6465 9.6465 9.6465 9.6465 10.0544 10.0544 10.0544 10.0544 11.2477 11.2477 11.2477 11.2477 11.5948 11.5948 11.5948 11.5948 11.9909 11.9909 11.9909 11.9909 12.6415 12.6415 12.6415 12.6415 13.0553 13.0553 13.0553 13.0553 13.7044 13.7044 13.7044 13.7044 14.7176 14.7176 14.7176 14.7176 14.8498 14.8498 14.8498 14.8498 16.7939 16.7939 16.7939 16.7939 17.9340 17.9340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155 0.0000 ( 3704 PWs) bands (ev): 5.6372 5.6372 5.6372 5.6372 6.1007 6.1007 6.1007 6.1007 8.1581 8.1581 8.1581 8.1581 8.6287 8.6287 8.6287 8.6287 9.5805 9.5805 9.5805 9.5805 9.9496 9.9496 9.9496 9.9496 10.3939 10.3939 10.3939 10.3939 11.2185 11.2185 11.2185 11.2185 11.8756 11.8756 11.8756 11.8756 12.9268 12.9268 12.9268 12.9268 13.5526 13.5526 13.5526 13.5526 14.1018 14.1018 14.1018 14.1018 14.7109 14.7109 14.7109 14.7109 14.8871 14.8871 14.8871 14.8871 17.1641 17.1641 17.1641 17.1641 18.3280 18.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.9759 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155 0.1280 ( 3714 PWs) bands (ev): 5.4958 5.4958 5.4960 5.4960 6.3175 6.3175 6.3278 6.3278 7.6951 7.6951 7.7022 7.7022 8.7692 8.7692 8.8932 8.8932 9.6473 9.6473 9.8059 9.8059 9.9542 9.9542 10.0939 10.0939 10.5836 10.5836 10.7156 10.7156 11.2947 11.2947 11.3847 11.3847 11.7008 11.7008 12.0203 12.0203 12.7577 12.7577 12.8235 12.8235 13.3700 13.3700 13.4711 13.4711 13.7928 13.7928 13.9144 13.9144 14.6977 14.6977 14.7573 14.7573 14.8735 14.8735 14.8779 14.8779 17.0513 17.0513 17.1992 17.1992 18.4769 18.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1155-0.2559 ( 3696 PWs) bands (ev): 5.4023 5.4023 5.4023 5.4023 6.5456 6.5456 6.5456 6.5456 7.3480 7.3480 7.3480 7.3480 8.9100 8.9100 8.9100 8.9100 9.6772 9.6772 9.6772 9.6772 10.2762 10.2762 10.2762 10.2762 10.9513 10.9513 10.9513 10.9513 11.3214 11.3214 11.3214 11.3214 12.1372 12.1372 12.1372 12.1372 12.5551 12.5551 12.5551 12.5551 13.1050 13.1050 13.1050 13.1050 13.6449 13.6449 13.6449 13.6449 14.7676 14.7676 14.7676 14.7676 14.8640 14.8640 14.8640 14.8640 17.2146 17.2146 17.2146 17.2146 18.4712 18.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2311 0.0000 ( 3736 PWs) bands (ev): 5.8967 5.8967 5.8967 5.8967 6.0620 6.0620 6.0620 6.0620 8.1300 8.1300 8.1300 8.1300 8.5157 8.5157 8.5157 8.5157 9.8085 9.8085 9.8085 9.8085 9.9106 9.9106 9.9106 9.9106 10.5364 10.5364 10.5364 10.5364 10.6583 10.6583 10.6583 10.6583 11.6274 11.6274 11.6274 11.6274 12.3463 12.3463 12.3463 12.3463 14.1037 14.1037 14.1037 14.1037 14.3183 14.3183 14.3183 14.3183 14.7935 14.7935 14.7935 14.7935 14.8650 14.8650 14.8650 14.8650 17.5199 17.5199 17.5199 17.5199 17.8755 17.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2311 0.1280 ( 3722 PWs) bands (ev): 5.8187 5.8187 5.8211 5.8211 6.1386 6.1386 6.1397 6.1397 7.9090 7.9090 7.9138 7.9138 8.4493 8.4493 8.4700 8.4700 9.7640 9.7640 9.8526 9.8526 10.1774 10.1774 10.1948 10.1948 10.5690 10.5690 10.6787 10.6787 10.8991 10.8991 10.8996 10.8996 11.7745 11.7745 11.8498 11.8498 12.3272 12.3272 12.3483 12.3483 13.6836 13.6836 13.7490 13.7490 13.9615 13.9615 14.0569 14.0569 14.7699 14.7699 14.7838 14.7838 14.8953 14.8953 14.9201 14.9201 17.6334 17.6334 17.7262 17.7262 18.3931 18.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.9566 0.7811 0.7811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2311-0.2559 ( 3696 PWs) bands (ev): 5.7686 5.7686 5.7686 5.7686 6.1932 6.1932 6.1932 6.1932 7.7405 7.7405 7.7405 7.7405 8.3889 8.3889 8.3889 8.3889 9.8879 9.8879 9.8879 9.8879 10.3199 10.3199 10.3199 10.3199 10.7822 10.7822 10.7822 10.7822 11.0372 11.0372 11.0372 11.0372 12.2263 12.2263 12.2263 12.2263 12.3815 12.3815 12.3815 12.3815 13.2735 13.2735 13.2735 13.2735 13.5594 13.5594 13.5594 13.5594 14.8026 14.8026 14.8026 14.8026 14.9134 14.9134 14.9134 14.9134 18.0191 18.0191 18.0191 18.0191 18.9763 18.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8542 0.8542 0.8542 0.8542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9374 ev ! total energy = -258.76808516 Ry Harris-Foulkes estimate = -258.76808515 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 64.89077312 Ry hartree contribution = 18.86571833 Ry xc contribution = -114.32504623 Ry ewald contribution = -228.19930066 Ry smearing contrib. (-TS) = -0.00022972 Ry convergence has been achieved in 12 iterations Writing output data file SiIr.save init_run : 9.42s CPU 27.76s WALL ( 1 calls) electrons : 226.39s CPU 230.55s WALL ( 1 calls) Called by init_run: wfcinit : 6.87s CPU 7.73s WALL ( 1 calls) potinit : 0.31s CPU 2.66s WALL ( 1 calls) Called by electrons: c_bands : 198.63s CPU 200.09s WALL ( 13 calls) sum_band : 23.45s CPU 23.86s WALL ( 13 calls) v_of_rho : 0.23s CPU 1.42s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.22s CPU 0.72s WALL ( 13 calls) newd : 3.58s CPU 4.02s WALL ( 13 calls) mix_rho : 0.43s CPU 1.58s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.40s WALL ( 1215 calls) cegterg : 192.32s CPU 193.44s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.43s WALL ( 585 calls) addusdens : 1.07s CPU 1.10s WALL ( 13 calls) Called by *egterg: h_psi : 98.95s CPU 100.65s WALL ( 2248 calls) s_psi : 13.39s CPU 13.42s WALL ( 2248 calls) g_psi : 0.16s CPU 0.16s WALL ( 1618 calls) cdiaghg : 53.68s CPU 53.48s WALL ( 2158 calls) cegterg:over : 15.07s CPU 14.67s WALL ( 1618 calls) cegterg:upda : 2.44s CPU 2.98s WALL ( 1618 calls) cegterg:last : 1.14s CPU 1.33s WALL ( 587 calls) Called by h_psi: h_psi:vloc : 72.99s CPU 74.12s WALL ( 2248 calls) h_psi:vnl : 25.85s CPU 26.32s WALL ( 2248 calls) add_vuspsi : 9.61s CPU 10.36s WALL ( 2248 calls) General routines calbec : 21.47s CPU 21.06s WALL ( 2833 calls) fft : 1.08s CPU 2.71s WALL ( 397 calls) ffts : 0.07s CPU 0.12s WALL ( 104 calls) fftw : 81.75s CPU 82.52s WALL ( 497456 calls) interpolate : 0.18s CPU 0.24s WALL ( 104 calls) Parallel routines fft_scatter : 50.31s CPU 50.67s WALL ( 497957 calls) PWSCF : 4m 3.79s CPU 4m55.70s WALL This run was terminated on: 15:17: 2 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=