Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:19 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 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 15 10 3 403 228 37 Max 16 11 4 408 237 42 Sum 721 499 151 19409 11091 1873 bravais-lattice index = 14 lattice parameter (alat) = 5.7086 a.u. unit-cell volume = 200.4115 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 321.0000 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)= 5.708617 celldm(2)= 1.000000 celldm(3)= 1.243940 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.243940 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.803898 ) PseudoPot. # 1 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Os 16.00 190.23000 Os( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1148425), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2296850), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3445275), wk = 0.0028571 k( 5) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0085714 k( 6) = ( 0.0000000 0.1154701 0.1148425), wk = 0.0171429 k( 7) = ( 0.0000000 0.1154701 0.2296850), wk = 0.0171429 k( 8) = ( 0.0000000 0.1154701 0.3445275), wk = 0.0171429 k( 9) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0085714 k( 10) = ( 0.0000000 0.2309401 0.1148425), wk = 0.0171429 k( 11) = ( 0.0000000 0.2309401 0.2296850), wk = 0.0171429 k( 12) = ( 0.0000000 0.2309401 0.3445275), wk = 0.0171429 k( 13) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0085714 k( 14) = ( 0.0000000 0.3464102 0.1148425), wk = 0.0171429 k( 15) = ( 0.0000000 0.3464102 0.2296850), wk = 0.0171429 k( 16) = ( 0.0000000 0.3464102 0.3445275), wk = 0.0171429 k( 17) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0085714 k( 18) = ( 0.0000000 0.4618802 0.1148425), wk = 0.0171429 k( 19) = ( 0.0000000 0.4618802 0.2296850), wk = 0.0171429 k( 20) = ( 0.0000000 0.4618802 0.3445275), wk = 0.0171429 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0042857 k( 22) = ( 0.0000000 -0.5773503 0.1148425), wk = 0.0085714 k( 23) = ( 0.0000000 -0.5773503 0.2296850), wk = 0.0085714 k( 24) = ( 0.0000000 -0.5773503 0.3445275), wk = 0.0085714 k( 25) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0085714 k( 26) = ( 0.1000000 0.1732051 0.1148425), wk = 0.0171429 k( 27) = ( 0.1000000 0.1732051 0.2296850), wk = 0.0171429 k( 28) = ( 0.1000000 0.1732051 0.3445275), wk = 0.0171429 k( 29) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0171429 k( 30) = ( 0.1000000 0.2886751 0.1148425), wk = 0.0342857 k( 31) = ( 0.1000000 0.2886751 0.2296850), wk = 0.0342857 k( 32) = ( 0.1000000 0.2886751 0.3445275), wk = 0.0342857 k( 33) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0171429 k( 34) = ( 0.1000000 0.4041452 0.1148425), wk = 0.0342857 k( 35) = ( 0.1000000 0.4041452 0.2296850), wk = 0.0342857 k( 36) = ( 0.1000000 0.4041452 0.3445275), wk = 0.0342857 k( 37) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0171429 k( 38) = ( 0.1000000 0.5196152 0.1148425), wk = 0.0342857 k( 39) = ( 0.1000000 0.5196152 0.2296850), wk = 0.0342857 k( 40) = ( 0.1000000 0.5196152 0.3445275), wk = 0.0342857 k( 41) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0085714 k( 42) = ( 0.2000000 0.3464102 0.1148425), wk = 0.0171429 k( 43) = ( 0.2000000 0.3464102 0.2296850), wk = 0.0171429 k( 44) = ( 0.2000000 0.3464102 0.3445275), wk = 0.0171429 k( 45) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0171429 k( 46) = ( 0.2000000 0.4618802 0.1148425), wk = 0.0342857 k( 47) = ( 0.2000000 0.4618802 0.2296850), wk = 0.0342857 k( 48) = ( 0.2000000 0.4618802 0.3445275), wk = 0.0342857 k( 49) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0085714 k( 50) = ( 0.2000000 0.5773503 0.1148425), wk = 0.0171429 k( 51) = ( 0.2000000 0.5773503 0.2296850), wk = 0.0171429 k( 52) = ( 0.2000000 0.5773503 0.3445275), wk = 0.0171429 k( 53) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0085714 k( 54) = ( 0.3000000 0.5196152 0.1148425), wk = 0.0171429 k( 55) = ( 0.3000000 0.5196152 0.2296850), wk = 0.0171429 k( 56) = ( 0.3000000 0.5196152 0.3445275), wk = 0.0171429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0085714 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0171429 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0171429 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0171429 k( 9) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0085714 k( 10) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0171429 k( 11) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0171429 k( 12) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0171429 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0085714 k( 14) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0171429 k( 15) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0171429 k( 16) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0171429 k( 17) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0085714 k( 18) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0171429 k( 19) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0171429 k( 20) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0171429 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0042857 k( 22) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0085714 k( 23) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0085714 k( 24) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0085714 k( 25) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0085714 k( 26) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0171429 k( 27) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0171429 k( 28) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0171429 k( 29) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0171429 k( 30) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0342857 k( 31) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0342857 k( 32) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0342857 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0171429 k( 34) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0342857 k( 35) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0342857 k( 36) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0342857 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0171429 k( 38) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0342857 k( 39) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0342857 k( 40) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0342857 k( 41) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0085714 k( 42) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0171429 k( 43) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0171429 k( 44) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0171429 k( 45) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0171429 k( 46) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0342857 k( 47) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0342857 k( 48) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0342857 k( 49) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0085714 k( 50) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0171429 k( 51) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0171429 k( 52) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0171429 k( 53) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0085714 k( 54) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0171429 k( 55) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0171429 k( 56) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0171429 Dense grid: 19409 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 11091 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 72, 34) NL pseudopotentials 0.03 Mb ( 36, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 405) G-vector shells 0.00 Mb ( 166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 72, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.99973, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 54.2 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 62.5 secs total energy = -240.42477344 Ry Harris-Foulkes estimate = -240.63573391 Ry estimated scf accuracy < 0.50055052 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -240.52293674 Ry Harris-Foulkes estimate = -240.56541679 Ry estimated scf accuracy < 0.13635582 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 1.8 total cpu time spent up to now is 70.0 secs total energy = -240.54011479 Ry Harris-Foulkes estimate = -240.54262929 Ry estimated scf accuracy < 0.01274985 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 2.2 total cpu time spent up to now is 73.7 secs total energy = -240.54153444 Ry Harris-Foulkes estimate = -240.54148543 Ry estimated scf accuracy < 0.00116759 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 1.9 total cpu time spent up to now is 77.0 secs total energy = -240.54158824 Ry Harris-Foulkes estimate = -240.54157157 Ry estimated scf accuracy < 0.00011500 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 1.9 total cpu time spent up to now is 80.3 secs total energy = -240.54159301 Ry Harris-Foulkes estimate = -240.54159383 Ry estimated scf accuracy < 0.00000458 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.1 total cpu time spent up to now is 83.9 secs total energy = -240.54159408 Ry Harris-Foulkes estimate = -240.54159396 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 2.3 total cpu time spent up to now is 88.0 secs total energy = -240.54159417 Ry Harris-Foulkes estimate = -240.54159415 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 91.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1397 PWs) bands (ev): -69.4037 -69.4037 -37.7745 -37.7745 -25.6079 -25.6079 -25.5442 -25.5442 -4.4523 -4.4523 5.6207 5.6207 5.7640 5.7640 10.1509 10.1509 10.3400 10.3400 13.9338 13.9338 14.4109 14.4109 14.7970 14.7970 16.6981 16.6981 17.2539 17.2539 20.1255 20.1255 20.2250 20.2250 20.3974 20.3974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1148 ( 1391 PWs) bands (ev): -69.4037 -69.4037 -37.7749 -37.7749 -25.6113 -25.6113 -25.5439 -25.5439 -4.3425 -4.3425 3.9762 3.9762 7.5828 7.5828 10.2246 10.3107 10.4436 10.4436 13.6984 13.7075 13.7075 14.1404 14.7095 14.7095 16.7342 17.3602 17.3602 17.3871 20.2042 20.2042 20.2640 20.3086 20.3086 20.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2297 ( 1379 PWs) bands (ev): -69.4035 -69.4035 -37.7756 -37.7756 -25.6189 -25.6189 -25.5432 -25.5432 -4.0691 -4.0691 2.5982 2.5982 9.4670 9.4670 10.5202 10.6900 10.7289 10.7289 12.7734 13.1257 13.1257 13.2223 14.5078 14.5078 17.1757 17.3818 17.3818 17.7990 20.4402 20.4491 20.4491 20.7092 20.7092 20.7774 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 0.7671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3445 ( 1396 PWs) bands (ev): -69.4035 -69.4035 -37.7762 -37.7762 -25.6250 -25.6250 -25.5427 -25.5427 -3.8139 -3.8139 1.7827 1.7827 10.9425 10.9425 10.9862 11.0795 11.0795 11.1709 12.0425 12.3267 12.5862 12.5862 14.0449 14.0449 17.2735 17.2735 17.4752 17.7044 20.8528 20.9786 21.0916 21.0916 21.1579 21.1579 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 1395 PWs) bands (ev): -69.4022 -69.4022 -37.7798 -37.7798 -25.6133 -25.6133 -25.5666 -25.5666 -4.3669 -4.3669 5.5307 5.5307 5.9172 5.9172 9.8904 9.8904 10.3634 10.3634 13.8453 13.8453 14.3450 14.3450 14.6635 14.6635 16.7705 16.7705 17.2927 17.2927 20.1437 20.1437 20.5738 20.5738 20.7948 20.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1148 ( 1385 PWs) bands (ev): -69.4022 -69.4022 -37.7802 -37.7802 -25.6165 -25.6164 -25.5664 -25.5664 -4.2657 -4.2640 4.0430 4.0482 7.5717 7.5749 9.9850 10.0405 10.4375 10.4676 13.4892 13.6559 13.7605 14.0490 14.5494 14.6805 16.8899 17.2665 17.4681 17.5894 20.1001 20.2004 20.4733 20.6507 20.8133 20.8134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2297 ( 1380 PWs) bands (ev): -69.4021 -69.4021 -37.7809 -37.7809 -25.6236 -25.6235 -25.5659 -25.5659 -4.0142 -4.0117 2.7163 2.7210 9.3794 9.3801 10.3135 10.4152 10.6669 10.7221 12.6853 13.0337 13.1208 13.2040 14.4527 14.5327 17.3456 17.4961 17.5930 17.9660 20.2052 20.4321 20.6314 20.7575 21.0136 21.0180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3445 ( 1381 PWs) bands (ev): -69.4020 -69.4020 -37.7815 -37.7815 -25.6294 -25.6293 -25.5655 -25.5655 -3.7813 -3.7801 1.9388 1.9408 10.5865 10.6248 10.8826 10.9603 11.0233 11.0560 11.9841 12.2060 12.6417 12.6638 14.1503 14.1742 17.4609 17.4787 17.6693 17.8915 20.4658 20.5758 20.9192 20.9504 21.7422 21.7580 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 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 1378 PWs) bands (ev): -69.3984 -69.3984 -37.7938 -37.7938 -25.6576 -25.6576 -25.5943 -25.5943 -4.1392 -4.1392 5.3141 5.3141 6.2916 6.2916 9.1779 9.1779 10.6025 10.6025 13.5213 13.5213 14.1076 14.1076 14.5203 14.5203 16.9170 16.9170 17.4749 17.4749 20.0579 20.0579 21.2070 21.2070 22.2081 22.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1148 ( 1379 PWs) bands (ev): -69.3983 -69.3983 -37.7941 -37.7941 -25.6587 -25.6585 -25.5959 -25.5959 -4.0623 -4.0558 4.1857 4.2037 7.5730 7.5817 9.2899 9.3402 10.5874 10.6350 13.1926 13.4982 13.6599 13.7846 14.4123 14.6790 17.1019 17.2536 17.7769 17.8348 19.8559 19.9507 20.9805 21.1026 22.1883 22.1935 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 0.9436 0.1910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2297 ( 1386 PWs) bands (ev): -69.3982 -69.3982 -37.7948 -37.7948 -25.6614 -25.6612 -25.5992 -25.5991 -3.8696 -3.8607 3.0173 3.0337 9.1468 9.1564 9.7052 9.7819 10.5937 10.6582 12.4831 12.7902 13.2616 13.3556 14.4852 14.6763 17.6056 17.7086 18.1159 18.3049 19.6400 19.7865 20.6432 20.8127 22.3229 22.3411 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.3445 ( 1374 PWs) bands (ev): -69.3981 -69.3981 -37.7954 -37.7954 -25.6638 -25.6636 -25.6014 -25.6013 -3.6943 -3.6900 2.3460 2.3529 9.8914 9.9333 10.5783 10.6213 10.7135 10.7515 11.7129 11.8757 13.1195 13.1675 14.4617 14.5274 17.9199 17.9707 18.1510 18.3548 19.6158 19.7013 20.5148 20.5911 22.9902 23.0407 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 1364 PWs) bands (ev): -69.3936 -69.3936 -37.8111 -37.8111 -25.7390 -25.7390 -25.6002 -25.6002 -3.8485 -3.8485 5.0672 5.0672 6.6628 6.6628 8.5126 8.5126 10.8896 10.8896 13.1503 13.1503 13.8573 13.8573 14.4454 14.4454 17.1062 17.1062 17.6910 17.6910 20.2113 20.2113 21.9285 21.9285 23.7059 23.7059 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1148 ( 1381 PWs) bands (ev): -69.3936 -69.3936 -37.8114 -37.8114 -25.7394 -25.7391 -25.6023 -25.6023 -3.8048 -3.7917 4.2942 4.3233 7.5955 7.6032 8.6024 8.6757 10.7085 10.7616 13.0220 13.3984 13.5857 13.6184 14.3686 14.6604 17.2743 17.2798 17.9635 17.9964 19.9304 19.9457 21.5623 21.6524 23.6660 23.6804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2297 ( 1379 PWs) bands (ev): -69.3935 -69.3935 -37.8120 -37.8120 -25.7398 -25.7395 -25.6068 -25.6068 -3.6886 -3.6713 3.3642 3.3918 8.7816 8.8335 9.1406 9.2176 10.4206 10.4700 12.3786 12.6925 13.7125 13.8165 14.5960 14.8455 17.7033 17.7362 18.4276 18.4501 19.3923 19.4724 20.7595 20.9279 23.6712 23.7129 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 0.9997 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3445 ( 1381 PWs) bands (ev): -69.3934 -69.3934 -37.8126 -37.8125 -25.7402 -25.7400 -25.6103 -25.6103 -3.5828 -3.5747 2.8375 2.8489 9.1411 9.1878 10.2222 10.2411 10.3537 10.4429 11.5338 11.7256 13.9604 14.0182 14.8191 14.9219 18.1793 18.3518 18.6111 18.7174 18.9513 19.1225 19.9751 20.1395 24.0541 24.1519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 1372 PWs) bands (ev): -69.3897 -69.3897 -37.8252 -37.8252 -25.8065 -25.8065 -25.6023 -25.6023 -3.6042 -3.6042 4.8809 4.8809 6.7930 6.7930 8.1682 8.1682 11.0987 11.0987 12.8871 12.8871 13.8784 13.8784 14.3415 14.3415 17.2849 17.2849 17.8692 17.8692 20.5306 20.5306 22.4727 22.4727 24.2548 24.2548 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 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1148 ( 1378 PWs) bands (ev): -69.3897 -69.3897 -37.8254 -37.8254 -25.8066 -25.8062 -25.6043 -25.6043 -3.5904 -3.5713 4.3291 4.3611 7.5418 7.5477 8.2058 8.3040 10.7334 10.7853 13.0833 13.4483 13.6733 13.7423 14.2667 14.5283 17.3060 17.4301 18.0131 18.0256 20.2222 20.2804 21.9875 22.0574 24.4624 24.5208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2297 ( 1389 PWs) bands (ev): -69.3897 -69.3897 -37.8260 -37.8260 -25.8064 -25.8059 -25.6088 -25.6087 -3.5395 -3.5151 3.6133 3.6441 8.3857 8.4993 8.8501 8.9243 10.2420 10.2802 12.5555 12.9262 14.2023 14.3308 14.5691 14.8168 17.5133 17.7058 18.2553 18.3505 19.7116 19.8261 20.8754 21.0196 24.4799 24.5540 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3445 ( 1384 PWs) bands (ev): -69.3896 -69.3896 -37.8265 -37.8265 -25.8061 -25.8059 -25.6122 -25.6122 -3.4889 -3.4778 3.2135 3.2260 8.5833 8.6406 9.9568 9.9638 10.1189 10.2499 11.6463 11.8848 14.7483 14.8369 14.9677 15.0888 17.8528 18.0916 18.5038 18.8464 19.3398 19.3932 19.6593 19.8689 24.2014 24.2997 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 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1382 PWs) bands (ev): -69.3883 -69.3883 -37.8306 -37.8306 -25.8322 -25.8322 -25.6030 -25.6030 -3.5084 -3.5084 4.8126 4.8126 6.7793 6.7793 8.0921 8.0921 11.1718 11.1718 12.7914 12.7914 13.9527 13.9527 14.3085 14.3085 17.3397 17.3397 17.9661 17.9661 20.6966 20.6966 22.6734 22.6734 24.1145 24.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1148 ( 1388 PWs) bands (ev): -69.3883 -69.3883 -37.8308 -37.8308 -25.8322 -25.8318 -25.6049 -25.6049 -3.5068 -3.4853 4.3311 4.3625 7.4728 7.4915 8.1059 8.2096 10.7266 10.7770 13.1630 13.4861 13.7790 13.9378 14.1531 14.4158 17.3023 17.4729 18.0193 18.0746 20.3859 20.4834 22.1358 22.1978 24.5623 24.6642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2297 ( 1378 PWs) bands (ev): -69.3882 -69.3882 -37.8314 -37.8313 -25.8317 -25.8313 -25.6092 -25.6091 -3.4818 -3.4546 3.6986 3.7286 8.2284 8.3662 8.7572 8.8337 10.1700 10.2047 12.7454 13.1642 14.3173 14.3437 14.6587 14.7791 17.4568 17.6490 18.1883 18.3226 19.9149 20.0249 20.9163 21.0439 24.8784 25.0508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3445 ( 1386 PWs) bands (ev): -69.3881 -69.3881 -37.8318 -37.8318 -25.8313 -25.8311 -25.6126 -25.6126 -3.4520 -3.4398 3.3490 3.3609 8.3791 8.4418 9.8595 9.8638 10.0435 10.1869 11.7980 12.0603 14.6863 14.7057 15.4247 15.4364 17.7958 17.9923 18.3734 18.7126 19.4434 19.5258 19.7708 19.8546 24.0324 24.0967 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 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 1381 PWs) bands (ev): -69.3995 -69.3995 -37.7898 -37.7891 -25.6383 -25.6373 -25.5929 -25.5910 -4.2136 -4.2068 5.3784 5.3817 6.1795 6.1877 9.3667 9.4159 10.4673 10.5496 13.4816 13.6858 14.0568 14.2802 14.5563 14.6759 16.8071 16.9730 17.3667 17.4500 19.9277 20.1208 20.9531 21.1282 21.7752 21.7967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1148 ( 1386 PWs) bands (ev): -69.3995 -69.3995 -37.7901 -37.7894 -25.6399 -25.6391 -25.5941 -25.5920 -4.1269 -4.1194 4.1458 4.1645 7.5699 7.5807 9.4948 9.5600 10.5021 10.5893 13.2027 13.4575 13.7762 13.8922 14.4823 14.6813 17.0156 17.3603 17.5913 17.8160 19.8102 20.0396 20.7939 21.0293 21.7708 21.7895 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 0.4857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2297 ( 1384 PWs) bands (ev): -69.3994 -69.3994 -37.7908 -37.7902 -25.6438 -25.6434 -25.5962 -25.5938 -3.9147 -3.9073 2.9225 2.9436 9.2308 9.2356 9.8697 9.9598 10.6092 10.7013 12.4980 12.7888 13.2318 13.3440 14.4701 14.6267 17.4826 17.8103 17.8636 18.2308 19.7291 20.0156 20.5580 20.8541 21.9351 21.9622 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 0.5884 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3445 ( 1375 PWs) bands (ev): -69.3993 -69.3993 -37.7914 -37.7907 -25.6473 -25.6472 -25.5975 -25.5948 -3.7214 -3.7181 2.2132 2.2345 10.2171 10.2417 10.4037 10.4337 10.9875 11.0233 11.7698 11.9484 12.9145 13.0276 14.3686 14.4174 17.7052 17.8545 18.0171 18.2557 19.8117 20.0347 20.5135 20.7820 22.6335 22.6930 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 0.9997 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 1377 PWs) bands (ev): -69.3952 -69.3952 -37.8060 -37.8042 -25.7094 -25.7019 -25.6039 -25.6038 -3.9597 -3.9414 5.1511 5.1612 6.5666 6.5942 8.7234 8.7599 10.6454 10.7650 12.9609 13.1827 13.8443 13.8765 14.7950 14.8061 16.9946 17.1772 17.6015 17.6152 19.8488 20.0760 21.6633 21.8714 23.2348 23.2566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1148 ( 1385 PWs) bands (ev): -69.3952 -69.3952 -37.8063 -37.8045 -25.7096 -25.7023 -25.6060 -25.6058 -3.8987 -3.8803 4.2660 4.3066 7.6057 7.6279 8.8543 8.9158 10.5610 10.6640 12.8483 13.1525 13.6814 13.7637 14.6100 14.8118 17.1643 17.4604 17.8402 17.9985 19.6005 19.8540 21.3568 21.6168 23.2031 23.2261 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 0.1375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2297 ( 1383 PWs) bands (ev): -69.3951 -69.3951 -37.8070 -37.8052 -25.7101 -25.7033 -25.6107 -25.6101 -3.7521 -3.7365 3.2397 3.2928 8.9859 9.0090 9.2813 9.3538 10.4518 10.5174 12.2924 12.5862 13.5439 13.7209 14.6408 14.8348 17.6116 17.9707 18.2781 18.5147 19.1719 19.4435 20.6593 21.0195 23.2820 23.3294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3445 ( 1375 PWs) bands (ev): -69.3950 -69.3950 -37.8075 -37.8057 -25.7106 -25.7042 -25.6143 -25.6134 -3.6214 -3.6149 2.6490 2.7086 9.5144 9.5597 9.9590 10.0005 10.7598 10.8026 11.5444 11.7234 13.5775 13.7208 14.7411 14.8119 18.1181 18.2546 18.4898 18.7332 18.9961 19.1681 20.0264 20.4040 23.8230 23.9321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 1379 PWs) bands (ev): -69.3909 -69.3909 -37.8223 -37.8193 -25.7854 -25.7717 -25.6103 -25.6085 -3.6971 -3.6666 4.9434 4.9598 6.8365 6.8865 8.2779 8.2914 10.7543 10.9028 12.4968 12.6994 13.7655 13.8630 14.9068 14.9242 17.1792 17.3598 17.6118 18.0511 20.0180 20.2457 22.3185 22.5346 24.3297 24.3330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1148 ( 1379 PWs) bands (ev): -69.3909 -69.3909 -37.8225 -37.8196 -25.7851 -25.7716 -25.6123 -25.6106 -3.6644 -3.6347 4.3295 4.3873 7.6270 7.6595 8.3651 8.4439 10.5053 10.6038 12.6745 13.0056 13.7090 13.8599 14.7022 14.9061 17.3506 17.4654 17.8634 18.1654 19.7411 19.9899 21.8636 22.1342 24.3823 24.4151 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 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2297 ( 1378 PWs) bands (ev): -69.3908 -69.3908 -37.8231 -37.8202 -25.7847 -25.7716 -25.6168 -25.6154 -3.5868 -3.5629 3.5267 3.6137 8.5880 8.6754 8.9488 8.9960 10.2020 10.2361 12.3573 12.6921 14.0365 14.1994 14.7426 14.9687 17.5740 17.7923 18.2293 18.4151 19.2773 19.5767 20.7984 21.1735 24.3767 24.4502 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 0.8438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.3445 ( 1380 PWs) bands (ev): -69.3908 -69.3908 -37.8236 -37.8207 -25.7843 -25.7717 -25.6203 -25.6191 -3.5171 -3.5077 3.0645 3.1681 8.8053 8.8621 9.7559 9.8016 10.4281 10.5107 11.5879 11.7955 14.4303 14.5952 14.9677 15.0684 17.8124 18.1191 18.4938 18.8010 19.0909 19.2814 19.6647 20.0603 24.4359 24.6054 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 0.5513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 1387 PWs) bands (ev): -69.3883 -69.3883 -37.8323 -37.8287 -25.8323 -25.8149 -25.6137 -25.6108 -3.5297 -3.4912 4.8234 4.8434 6.8816 6.9364 8.1277 8.1376 10.7784 10.9477 12.2269 12.4223 13.9159 14.0727 14.9382 14.9487 17.0213 17.4050 17.7745 18.5061 20.2397 20.4642 22.6986 22.9206 24.4030 24.4264 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 0.9522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1148 ( 1382 PWs) bands (ev): -69.3883 -69.3883 -37.8326 -37.8290 -25.8319 -25.8147 -25.6156 -25.6129 -3.5160 -3.4790 4.3422 4.4072 7.5758 7.6060 8.1649 8.2620 10.4144 10.5094 12.6514 12.9959 13.9203 14.1176 14.7000 14.8514 17.1210 17.5667 17.7584 18.5019 20.0135 20.2512 22.1223 22.4021 24.8063 24.8978 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 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2297 ( 1382 PWs) bands (ev): -69.3882 -69.3882 -37.8331 -37.8295 -25.8310 -25.8143 -25.6198 -25.6174 -3.4827 -3.4538 3.6820 3.7899 8.2987 8.4223 8.8246 8.8800 10.0134 10.0348 12.6322 13.0300 14.3804 14.5114 14.6389 14.9022 17.3170 17.7337 17.8416 18.5458 19.6530 19.9138 20.8390 21.2181 25.0277 25.1495 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 0.9975 0.1257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.3445 ( 1384 PWs) bands (ev): -69.3881 -69.3881 -37.8336 -37.8300 -25.8304 -25.8141 -25.6232 -25.6211 -3.4502 -3.4390 3.3032 3.4364 8.3976 8.4624 9.6970 9.7519 10.1764 10.2955 11.8521 12.0937 14.6596 14.7682 15.3352 15.4171 17.5030 17.8790 18.1089 18.8116 19.3359 19.4834 19.7422 19.9886 24.4002 24.5916 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 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 1381 PWs) bands (ev): -69.3914 -69.3914 -37.8211 -37.8171 -25.7726 -25.7525 -25.6195 -25.6158 -3.7328 -3.6908 4.9753 4.9983 6.8910 6.9677 8.3524 8.3716 10.5070 10.7054 12.2724 12.4869 13.6913 13.8852 15.3342 15.3655 17.1985 17.3721 17.5781 18.0971 19.6590 19.9585 22.3294 22.6009 24.3432 24.3557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1148 ( 1383 PWs) bands (ev): -69.3914 -69.3914 -37.8214 -37.8174 -25.7722 -25.7524 -25.6216 -25.6181 -3.6947 -3.6574 4.3358 4.4105 7.6858 7.7375 8.4849 8.5379 10.2929 10.4248 12.4303 12.7457 13.6934 13.9208 15.0509 15.1881 17.4663 17.5243 17.8216 18.1882 19.3879 19.7174 21.8706 22.2073 24.3662 24.3957 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 0.3851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2297 ( 1368 PWs) bands (ev): -69.3912 -69.3912 -37.8220 -37.8180 -25.7714 -25.7523 -25.6261 -25.6231 -3.6052 -3.5805 3.4967 3.6131 8.7763 8.8679 8.8891 8.9564 10.1517 10.1883 12.2101 12.5235 13.9639 14.1796 14.9147 15.0737 17.6351 17.8942 18.2278 18.3884 18.9820 19.3419 20.8174 21.2621 24.4092 24.4834 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 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.3445 ( 1376 PWs) bands (ev): -69.3912 -69.3912 -37.8225 -37.8185 -25.7709 -25.7524 -25.6298 -25.6271 -3.5272 -3.5187 3.0103 3.1521 8.9635 9.0353 9.5424 9.6149 10.6356 10.6716 11.5700 11.7494 14.2437 14.4541 15.0315 15.0889 17.7730 18.0662 18.4992 18.6863 18.9983 19.1788 19.7376 20.1517 24.6136 24.7985 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 0.9571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 1391 PWs) bands (ev): -69.3883 -69.3883 -37.8334 -37.8275 -25.8232 -25.7920 -25.6331 -25.6255 -3.5447 -3.4827 4.8514 4.8845 7.0809 7.2075 8.2211 8.2337 10.2153 10.4495 11.7482 11.9558 13.8558 14.2015 15.7619 15.8003 16.8516 17.0732 18.0871 18.8513 19.6002 19.9256 22.8370 23.1304 24.8945 24.9131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1148 ( 1384 PWs) bands (ev): -69.3883 -69.3883 -37.8336 -37.8278 -25.8226 -25.7917 -25.6351 -25.6276 -3.5264 -3.4733 4.3709 4.4700 7.7346 7.8210 8.3194 8.3911 9.9149 10.0506 12.1545 12.4811 13.9368 14.2783 15.3713 15.4981 17.0288 17.2849 18.0099 18.7600 19.4688 19.7968 22.2015 22.5666 25.1728 25.2349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.2297 ( 1379 PWs) bands (ev): -69.3882 -69.3882 -37.8342 -37.8283 -25.8213 -25.7911 -25.6397 -25.6326 -3.4840 -3.4526 3.6866 3.8586 8.4641 8.5683 8.8471 8.9126 9.8012 9.8278 12.4020 12.7451 14.4048 14.5256 14.9539 15.1894 17.1476 17.4387 17.8995 18.6006 19.3390 19.6767 20.8829 21.3247 25.3585 25.4505 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 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3445 ( 1379 PWs) bands (ev): -69.3881 -69.3881 -37.8346 -37.8288 -25.8202 -25.7907 -25.6433 -25.6366 -3.4473 -3.4377 3.2860 3.5018 8.4304 8.5063 9.5132 9.5911 10.3577 10.4180 11.9516 12.1319 14.5905 14.8412 15.1924 15.3930 17.1285 17.4664 18.0856 18.7949 19.2149 19.3515 19.8906 20.0700 25.0650 25.2914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 1402 PWs) bands (ev): -69.3872 -69.3872 -37.8380 -37.8315 -25.8424 -25.8069 -25.6385 -25.6291 -3.4717 -3.4018 4.8080 4.8449 7.1154 7.2537 8.2421 8.2565 10.0503 10.2979 11.5553 11.7625 14.0420 14.4697 15.9081 15.9506 16.5957 16.7677 18.3920 19.2365 19.6115 19.9392 23.0212 23.3223 24.9359 24.9823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1148 ( 1381 PWs) bands (ev): -69.3871 -69.3871 -37.8383 -37.8317 -25.8417 -25.8065 -25.6404 -25.6312 -3.4612 -3.4020 4.3794 4.4865 7.7358 7.8310 8.3053 8.3961 9.7321 9.8665 12.0578 12.3889 14.1486 14.5696 15.4862 15.5746 16.7058 16.9097 18.2374 18.9987 19.6469 19.8943 22.2824 22.6534 25.4465 25.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2297 ( 1376 PWs) bands (ev): -69.3870 -69.3870 -37.8388 -37.8323 -25.8402 -25.8058 -25.6449 -25.6361 -3.4370 -3.4032 3.7531 3.9468 8.3454 8.4562 8.8800 8.9315 9.6213 9.6535 12.5831 12.9581 14.5657 14.6704 14.8698 15.1750 16.8794 17.0800 17.8959 18.6798 19.6295 19.8840 20.8431 21.2809 25.9985 26.1739 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 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3445 ( 1384 PWs) bands (ev): -69.3869 -69.3869 -37.8392 -37.8328 -25.8391 -25.8052 -25.6485 -25.6400 -3.4157 -3.4060 3.3854 3.6308 8.2302 8.3075 9.5661 9.6491 10.1814 10.2656 12.2953 12.4998 14.3163 14.4501 15.6302 15.8059 16.9477 17.1558 17.7772 18.6143 19.4517 19.4927 19.9450 20.0722 25.2579 25.4902 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 0.9425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 1377 PWs) bands (ev): -69.3866 -69.3866 -37.8402 -37.8325 -25.8436 -25.7986 -25.6531 -25.6387 -3.4502 -3.3681 4.8097 4.8534 7.2374 7.4349 8.4212 8.4488 9.5550 9.8422 11.2977 11.5080 14.1517 14.7134 16.3151 16.3484 16.4729 16.5094 18.6912 19.2063 19.5475 19.6075 23.1513 23.4704 25.3512 25.3788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1148 ( 1381 PWs) bands (ev): -69.3866 -69.3866 -37.8404 -37.8328 -25.8429 -25.7981 -25.6553 -25.6410 -3.4409 -3.3729 4.4008 4.5249 7.8155 7.9567 8.5557 8.6234 9.2562 9.4187 11.7996 12.1165 14.2828 14.8290 15.8913 15.9534 16.4711 16.5103 18.4263 18.9638 19.6476 19.7432 22.3307 22.7157 25.8366 25.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2297 ( 1384 PWs) bands (ev): -69.3865 -69.3865 -37.8410 -37.8333 -25.8411 -25.7971 -25.6601 -25.6461 -3.4195 -3.3838 3.7857 4.0138 8.4190 8.5402 8.8432 8.9416 9.4701 9.4881 12.5243 12.8620 14.6999 14.7193 14.9890 15.4082 16.6164 16.6765 17.9322 18.6296 19.7167 19.9181 20.8275 21.2529 26.4862 26.5730 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.3445 ( 1374 PWs) bands (ev): -69.3864 -69.3864 -37.8414 -37.8338 -25.8396 -25.7962 -25.6639 -25.6502 -3.4016 -3.3930 3.4200 3.7096 8.1542 8.2381 9.5562 9.6446 10.1778 10.2073 12.6792 12.8427 13.9722 14.0915 15.7317 16.0051 16.7173 16.8658 17.5916 18.4493 19.4533 19.6267 19.9550 20.1437 25.8638 26.0985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.8152 ev ! total energy = -240.54159420 Ry Harris-Foulkes estimate = -240.54159419 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.60431269 Ry hartree contribution = 39.12507789 Ry xc contribution = -49.62377988 Ry ewald contribution = -182.43842863 Ry smearing contrib. (-TS) = -0.00015089 Ry convergence has been achieved in 9 iterations Writing output data file OsN2.save init_run : 3.69s CPU 23.85s WALL ( 1 calls) electrons : 34.68s CPU 38.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 4.22s WALL ( 1 calls) potinit : 0.36s CPU 2.46s WALL ( 1 calls) Called by electrons: c_bands : 28.84s CPU 29.41s WALL ( 9 calls) sum_band : 4.50s CPU 5.20s WALL ( 9 calls) v_of_rho : 0.17s CPU 1.49s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.16s CPU 0.83s WALL ( 10 calls) newd : 0.68s CPU 1.07s WALL ( 10 calls) mix_rho : 0.37s CPU 1.53s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.12s WALL ( 1064 calls) cegterg : 27.65s CPU 27.91s WALL ( 504 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.46s WALL ( 504 calls) addusdens : 0.16s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 15.92s CPU 17.03s WALL ( 1603 calls) s_psi : 1.14s CPU 1.24s WALL ( 1603 calls) g_psi : 0.01s CPU 0.02s WALL ( 1043 calls) cdiaghg : 6.22s CPU 6.32s WALL ( 1547 calls) cegterg:over : 2.23s CPU 1.88s WALL ( 1043 calls) cegterg:upda : 0.03s CPU 0.37s WALL ( 1043 calls) cegterg:last : 0.03s CPU 0.12s WALL ( 504 calls) Called by h_psi: h_psi:vloc : 13.20s CPU 13.67s WALL ( 1603 calls) h_psi:vnl : 2.71s CPU 3.33s WALL ( 1603 calls) add_vuspsi : 0.36s CPU 0.96s WALL ( 1603 calls) General routines calbec : 3.27s CPU 2.77s WALL ( 2107 calls) fft : 0.78s CPU 2.59s WALL ( 294 calls) ffts : 0.02s CPU 0.07s WALL ( 76 calls) fftw : 15.48s CPU 15.77s WALL ( 199836 calls) interpolate : 0.17s CPU 0.23s WALL ( 76 calls) Parallel routines fft_scatter : 11.96s CPU 12.14s WALL ( 200206 calls) PWSCF : 0m44.20s CPU 1m38.15s WALL This run was terminated on: 17:30:55 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=