Program PWSCF v.5.1.1 starts on 21May2015 at 12:35:56 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 7 2 1714 185 32 Max 33 8 3 1717 214 39 Sum 1549 375 115 82323 9577 1691 bravais-lattice index = 14 lattice parameter (alat) = 5.3105 a.u. unit-cell volume = 301.7832 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 5.310508 celldm(2)= 1.076970 celldm(3)= 1.871041 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 1.076970 0.000000 ) a(3) = ( 0.000000 0.000000 1.871041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.928531 -0.000000 ) b(3) = ( 0.000000 0.000000 0.534462 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) 4 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 ) ( 0 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1068924), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2137847), wk = 0.0049383 k( 4) = ( 0.0000000 0.1031701 -0.0000000), wk = 0.0049383 k( 5) = ( 0.0000000 0.1031701 0.1068924), wk = 0.0098765 k( 6) = ( 0.0000000 0.1031701 0.2137847), wk = 0.0098765 k( 7) = ( 0.0000000 0.2063403 -0.0000000), wk = 0.0049383 k( 8) = ( 0.0000000 0.2063403 0.1068924), wk = 0.0098765 k( 9) = ( 0.0000000 0.2063403 0.2137847), wk = 0.0098765 k( 10) = ( 0.0000000 0.3095104 -0.0000000), wk = 0.0049383 k( 11) = ( 0.0000000 0.3095104 0.1068924), wk = 0.0098765 k( 12) = ( 0.0000000 0.3095104 0.2137847), wk = 0.0098765 k( 13) = ( 0.0000000 0.4126806 -0.0000000), wk = 0.0049383 k( 14) = ( 0.0000000 0.4126806 0.1068924), wk = 0.0098765 k( 15) = ( 0.0000000 0.4126806 0.2137847), wk = 0.0098765 k( 16) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0049383 k( 17) = ( 0.1111111 -0.0000000 0.1068924), wk = 0.0098765 k( 18) = ( 0.1111111 -0.0000000 0.2137847), wk = 0.0098765 k( 19) = ( 0.1111111 0.1031701 -0.0000000), wk = 0.0098765 k( 20) = ( 0.1111111 0.1031701 0.1068924), wk = 0.0197531 k( 21) = ( 0.1111111 0.1031701 0.2137847), wk = 0.0197531 k( 22) = ( 0.1111111 0.2063403 -0.0000000), wk = 0.0098765 k( 23) = ( 0.1111111 0.2063403 0.1068924), wk = 0.0197531 k( 24) = ( 0.1111111 0.2063403 0.2137847), wk = 0.0197531 k( 25) = ( 0.1111111 0.3095104 -0.0000000), wk = 0.0098765 k( 26) = ( 0.1111111 0.3095104 0.1068924), wk = 0.0197531 k( 27) = ( 0.1111111 0.3095104 0.2137847), wk = 0.0197531 k( 28) = ( 0.1111111 0.4126806 -0.0000000), wk = 0.0098765 k( 29) = ( 0.1111111 0.4126806 0.1068924), wk = 0.0197531 k( 30) = ( 0.1111111 0.4126806 0.2137847), wk = 0.0197531 k( 31) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0049383 k( 32) = ( 0.2222222 -0.0000000 0.1068924), wk = 0.0098765 k( 33) = ( 0.2222222 -0.0000000 0.2137847), wk = 0.0098765 k( 34) = ( 0.2222222 0.1031701 -0.0000000), wk = 0.0098765 k( 35) = ( 0.2222222 0.1031701 0.1068924), wk = 0.0197531 k( 36) = ( 0.2222222 0.1031701 0.2137847), wk = 0.0197531 k( 37) = ( 0.2222222 0.2063403 -0.0000000), wk = 0.0098765 k( 38) = ( 0.2222222 0.2063403 0.1068924), wk = 0.0197531 k( 39) = ( 0.2222222 0.2063403 0.2137847), wk = 0.0197531 k( 40) = ( 0.2222222 0.3095104 -0.0000000), wk = 0.0098765 k( 41) = ( 0.2222222 0.3095104 0.1068924), wk = 0.0197531 k( 42) = ( 0.2222222 0.3095104 0.2137847), wk = 0.0197531 k( 43) = ( 0.2222222 0.4126806 -0.0000000), wk = 0.0098765 k( 44) = ( 0.2222222 0.4126806 0.1068924), wk = 0.0197531 k( 45) = ( 0.2222222 0.4126806 0.2137847), wk = 0.0197531 k( 46) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0049383 k( 47) = ( 0.3333333 -0.0000000 0.1068924), wk = 0.0098765 k( 48) = ( 0.3333333 -0.0000000 0.2137847), wk = 0.0098765 k( 49) = ( 0.3333333 0.1031701 -0.0000000), wk = 0.0098765 k( 50) = ( 0.3333333 0.1031701 0.1068924), wk = 0.0197531 k( 51) = ( 0.3333333 0.1031701 0.2137847), wk = 0.0197531 k( 52) = ( 0.3333333 0.2063403 -0.0000000), wk = 0.0098765 k( 53) = ( 0.3333333 0.2063403 0.1068924), wk = 0.0197531 k( 54) = ( 0.3333333 0.2063403 0.2137847), wk = 0.0197531 k( 55) = ( 0.3333333 0.3095104 -0.0000000), wk = 0.0098765 k( 56) = ( 0.3333333 0.3095104 0.1068924), wk = 0.0197531 k( 57) = ( 0.3333333 0.3095104 0.2137847), wk = 0.0197531 k( 58) = ( 0.3333333 0.4126806 -0.0000000), wk = 0.0098765 k( 59) = ( 0.3333333 0.4126806 0.1068924), wk = 0.0197531 k( 60) = ( 0.3333333 0.4126806 0.2137847), wk = 0.0197531 k( 61) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0049383 k( 62) = ( 0.4444444 -0.0000000 0.1068924), wk = 0.0098765 k( 63) = ( 0.4444444 -0.0000000 0.2137847), wk = 0.0098765 k( 64) = ( 0.4444444 0.1031701 -0.0000000), wk = 0.0098765 k( 65) = ( 0.4444444 0.1031701 0.1068924), wk = 0.0197531 k( 66) = ( 0.4444444 0.1031701 0.2137847), wk = 0.0197531 k( 67) = ( 0.4444444 0.2063403 -0.0000000), wk = 0.0098765 k( 68) = ( 0.4444444 0.2063403 0.1068924), wk = 0.0197531 k( 69) = ( 0.4444444 0.2063403 0.2137847), wk = 0.0197531 k( 70) = ( 0.4444444 0.3095104 -0.0000000), wk = 0.0098765 k( 71) = ( 0.4444444 0.3095104 0.1068924), wk = 0.0197531 k( 72) = ( 0.4444444 0.3095104 0.2137847), wk = 0.0197531 k( 73) = ( 0.4444444 0.4126806 -0.0000000), wk = 0.0098765 k( 74) = ( 0.4444444 0.4126806 0.1068924), wk = 0.0197531 k( 75) = ( 0.4444444 0.4126806 0.2137847), wk = 0.0197531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0049383 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0098765 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0098765 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0049383 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0098765 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0098765 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0049383 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0098765 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0098765 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0049383 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0098765 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0098765 k( 16) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0049383 k( 17) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0098765 k( 18) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0098765 k( 19) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0098765 k( 20) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0197531 k( 21) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0197531 k( 22) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0098765 k( 23) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0197531 k( 24) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0197531 k( 25) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0098765 k( 26) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0197531 k( 27) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0197531 k( 28) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0098765 k( 29) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0197531 k( 30) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0197531 k( 31) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0049383 k( 32) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0098765 k( 33) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0098765 k( 34) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0098765 k( 35) = ( 0.2222222 0.1111111 0.2000000), wk = 0.0197531 k( 36) = ( 0.2222222 0.1111111 0.4000000), wk = 0.0197531 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0098765 k( 38) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0197531 k( 39) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0197531 k( 40) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0098765 k( 41) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0197531 k( 42) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0197531 k( 43) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0098765 k( 44) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0197531 k( 45) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0197531 k( 46) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0049383 k( 47) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0098765 k( 48) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0098765 k( 49) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0098765 k( 50) = ( 0.3333333 0.1111111 0.2000000), wk = 0.0197531 k( 51) = ( 0.3333333 0.1111111 0.4000000), wk = 0.0197531 k( 52) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0098765 k( 53) = ( 0.3333333 0.2222222 0.2000000), wk = 0.0197531 k( 54) = ( 0.3333333 0.2222222 0.4000000), wk = 0.0197531 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0098765 k( 56) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0197531 k( 57) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0197531 k( 58) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0098765 k( 59) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0197531 k( 60) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0197531 k( 61) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0049383 k( 62) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0098765 k( 63) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0098765 k( 64) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0098765 k( 65) = ( 0.4444444 0.1111111 0.2000000), wk = 0.0197531 k( 66) = ( 0.4444444 0.1111111 0.4000000), wk = 0.0197531 k( 67) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0098765 k( 68) = ( 0.4444444 0.2222222 0.2000000), wk = 0.0197531 k( 69) = ( 0.4444444 0.2222222 0.4000000), wk = 0.0197531 k( 70) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0098765 k( 71) = ( 0.4444444 0.3333333 0.2000000), wk = 0.0197531 k( 72) = ( 0.4444444 0.3333333 0.4000000), wk = 0.0197531 k( 73) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0098765 k( 74) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0197531 k( 75) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0197531 Dense grid: 82323 G-vectors FFT dimensions: ( 45, 48, 80) Smooth grid: 9577 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 26) NL pseudopotentials 0.03 Mb ( 28, 68) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1717) G-vector shells 0.01 Mb ( 841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 56, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 17.99592, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 52.8 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 66.0 secs total energy = -128.81750621 Ry Harris-Foulkes estimate = -128.84918154 Ry estimated scf accuracy < 0.06872984 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.8 total cpu time spent up to now is 78.8 secs total energy = -128.83322776 Ry Harris-Foulkes estimate = -128.83428909 Ry estimated scf accuracy < 0.00484511 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 4.6 total cpu time spent up to now is 84.7 secs total energy = -128.83437016 Ry Harris-Foulkes estimate = -128.83468729 Ry estimated scf accuracy < 0.00148015 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-06, avg # of iterations = 2.2 total cpu time spent up to now is 88.2 secs total energy = -128.83449418 Ry Harris-Foulkes estimate = -128.83452771 Ry estimated scf accuracy < 0.00029156 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.8 total cpu time spent up to now is 92.0 secs total energy = -128.83452317 Ry Harris-Foulkes estimate = -128.83452739 Ry estimated scf accuracy < 0.00001959 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.1 total cpu time spent up to now is 96.8 secs total energy = -128.83452953 Ry Harris-Foulkes estimate = -128.83453196 Ry estimated scf accuracy < 0.00000808 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.7 total cpu time spent up to now is 100.1 secs total energy = -128.83453092 Ry Harris-Foulkes estimate = -128.83453064 Ry estimated scf accuracy < 0.00000071 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 104.7 secs total energy = -128.83453121 Ry Harris-Foulkes estimate = -128.83453120 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 1.9 total cpu time spent up to now is 108.1 secs total energy = -128.83453123 Ry Harris-Foulkes estimate = -128.83453122 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 112.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -3.6441 -3.6441 1.2922 1.2922 1.6718 1.6718 2.5155 2.5155 2.7415 2.7415 3.1201 3.1201 5.2354 5.2354 6.2475 6.2475 13.0259 13.0259 15.3159 15.3159 17.3181 17.3181 20.3048 20.3048 20.4284 20.4285 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 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 0.1069 ( 1203 PWs) bands (ev): -3.5644 -3.5635 1.2849 1.2870 1.6240 1.6700 2.4942 2.5425 2.7374 2.7391 3.1158 3.1197 3.8188 3.8465 8.2548 8.3130 12.9570 13.0099 15.3920 15.4004 17.4727 17.5168 18.1294 18.1677 20.4783 20.5022 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 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 0.2138 ( 1198 PWs) bands (ev): -3.4224 -3.4218 1.2629 1.2632 1.5552 1.5906 2.4939 2.5788 2.7243 2.7372 2.8473 2.8775 3.1274 3.1294 11.0913 11.2033 12.8172 13.0173 14.6589 14.7931 15.5925 15.6049 18.0114 18.0119 20.2575 20.2667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1032-0.0000 ( 1197 PWs) bands (ev): -3.4675 -3.4675 1.3159 1.3159 1.7392 1.7392 2.4495 2.4495 2.7357 2.7357 3.0859 3.0859 5.4934 5.4934 6.4029 6.4029 11.2288 11.2288 15.4277 15.4277 18.8503 18.8503 19.4865 19.4865 20.2176 20.2176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1032 0.1069 ( 1202 PWs) bands (ev): -3.3893 -3.3881 1.3080 1.3095 1.6736 1.7454 2.4134 2.5045 2.7323 2.7333 3.0808 3.0880 4.0620 4.0770 8.3888 8.4760 11.2262 11.3060 15.5026 15.5113 17.5483 17.7150 19.0116 19.1324 20.0680 20.1140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1032 0.2138 ( 1197 PWs) bands (ev): -3.2499 -3.2491 1.2844 1.2853 1.6043 1.6540 2.4461 2.5505 2.7275 2.7311 3.0256 3.0815 3.1208 3.1354 10.7661 11.0485 11.4632 11.8046 14.7667 14.8953 15.7236 15.7342 18.0862 18.1384 19.7969 19.7970 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 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063-0.0000 ( 1187 PWs) bands (ev): -2.9580 -2.9580 1.3631 1.3631 1.8261 1.8261 2.3936 2.3936 2.7222 2.7222 3.0177 3.0177 6.1581 6.1581 6.8225 6.8225 8.6544 8.6544 15.8670 15.8670 17.0602 17.0602 17.2895 17.2895 21.0130 21.0130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.1069 ( 1190 PWs) bands (ev): -2.8846 -2.8821 1.3531 1.3539 1.7277 1.8823 2.2981 2.5043 2.7197 2.7204 3.0094 3.0248 4.7255 4.7326 8.0551 8.2494 9.3010 9.4870 15.4230 15.5263 16.0231 16.0283 18.5455 18.6574 20.4895 20.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.2138 ( 1194 PWs) bands (ev): -2.7533 -2.7515 1.3271 1.3309 1.6976 1.7962 2.3417 2.5016 2.7168 2.7169 3.0082 3.0241 3.7650 3.7984 8.4407 8.4897 11.6548 11.7606 14.5042 14.6989 16.0396 16.0573 16.2931 16.4103 20.8839 20.8865 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 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3095-0.0000 ( 1179 PWs) bands (ev): -2.2067 -2.2067 1.4060 1.4060 1.7541 1.7541 2.4906 2.4906 2.6947 2.6947 2.9722 2.9722 5.9181 5.9181 7.0798 7.0798 8.2419 8.2419 14.3183 14.3183 15.0315 15.0315 16.5998 16.5998 21.8452 21.8452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3095 0.1069 ( 1187 PWs) bands (ev): -2.1429 -2.1366 1.3878 1.3953 1.6666 1.8651 2.3381 2.6288 2.6921 2.6959 2.9579 2.9840 5.5786 5.6708 6.1908 6.2005 9.9063 9.9634 13.1076 13.1813 16.4830 16.5054 16.8364 16.9205 20.8746 20.9161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3095 0.2138 ( 1193 PWs) bands (ev): -2.0265 -2.0221 1.3654 1.3745 1.7313 1.9055 2.2640 2.5145 2.6906 2.6926 2.9483 2.9689 4.8533 4.9161 6.1731 6.1756 11.1007 11.1394 13.6815 13.7640 16.4465 16.4499 16.8446 16.9228 20.3028 20.3206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4127-0.0000 ( 1176 PWs) bands (ev): -1.5164 -1.5164 1.4302 1.4302 1.6689 1.6689 2.5014 2.5014 2.6724 2.6724 2.9449 2.9449 4.6384 4.6384 7.8260 7.8260 9.6937 9.6937 11.8455 11.8455 13.6241 13.6241 17.1162 17.1162 22.7973 22.7973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4127 0.1069 ( 1185 PWs) bands (ev): -1.4666 -1.4524 1.3898 1.4175 1.5824 1.8130 2.3478 2.6576 2.6691 2.7625 2.9351 2.9746 4.4976 4.6355 6.9669 6.9840 10.1761 10.1864 11.8703 11.9031 15.0485 15.0949 17.1671 17.1759 21.7566 21.8159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4127 0.2138 ( 1196 PWs) bands (ev): -1.3706 -1.3607 1.3832 1.4010 1.7043 1.9595 2.2139 2.5802 2.6664 2.6731 2.9210 2.9517 4.5871 4.6937 6.2198 6.2458 9.4784 9.4817 14.1268 14.1730 16.7350 16.7454 17.2817 17.3654 19.5065 19.5167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 1185 PWs) bands (ev): -3.4218 -3.4205 1.4289 1.4310 1.7083 1.7151 2.4935 2.5442 2.6217 2.6733 3.0294 3.0513 5.5025 5.5140 6.4456 6.4490 12.7259 12.7588 13.5126 13.5431 17.6360 17.6576 20.4351 20.4527 22.2862 22.3716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1069 ( 1205 PWs) bands (ev): -3.3410 -3.3394 1.4213 1.4263 1.6503 1.7025 2.4842 2.5629 2.6231 2.6706 3.0284 3.0505 4.0715 4.1019 8.4720 8.5306 12.7583 12.7960 13.5103 13.5229 17.7533 17.8348 18.4384 18.4483 20.9645 21.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2138 ( 1202 PWs) bands (ev): -3.1973 -3.1962 1.3933 1.3941 1.5750 1.6097 2.5009 2.5686 2.6543 2.6691 3.0144 3.0483 3.1163 3.1505 11.2697 11.3886 12.7557 12.9244 13.4683 13.5417 15.0060 15.0984 18.4360 18.4435 20.0282 20.0641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1032-0.0000 ( 1195 PWs) bands (ev): -3.2456 -3.2441 1.4630 1.4659 1.7609 1.7687 2.4452 2.4682 2.6360 2.6638 2.9911 3.0095 5.7520 5.7615 6.6079 6.6118 11.3951 11.4154 13.2069 13.2234 19.0837 19.1130 19.6912 19.7021 21.6582 21.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1032 0.1069 ( 1195 PWs) bands (ev): -3.1661 -3.1642 1.4534 1.4575 1.6913 1.7666 2.4199 2.5186 2.6349 2.6604 2.9874 3.0088 4.3095 4.3300 8.6075 8.6962 11.4006 11.4853 13.2754 13.2883 17.7737 17.9402 19.3060 19.4369 20.7003 20.7540 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 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1032 0.2138 ( 1198 PWs) bands (ev): -3.0250 -3.0238 1.4178 1.4206 1.6276 1.6730 2.4603 2.5494 2.6438 2.6578 2.9747 3.0004 3.3531 3.3735 10.9434 11.2329 11.6457 12.0006 13.3673 13.4159 15.1231 15.2210 18.3397 18.3939 20.2686 20.2785 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 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2063-0.0000 ( 1196 PWs) bands (ev): -2.7373 -2.7353 1.5195 1.5247 1.8336 1.8443 2.4022 2.4087 2.6400 2.6528 2.9176 2.9251 6.4037 6.4072 7.0419 7.0476 8.8564 8.8748 13.6546 13.6645 17.2780 17.2903 17.5389 17.5508 22.2205 22.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2063 0.1069 ( 1196 PWs) bands (ev): -2.6625 -2.6592 1.5040 1.5085 1.7472 1.8949 2.3179 2.5100 2.6371 2.6507 2.9082 2.9278 4.9708 4.9805 8.2696 8.4699 9.5125 9.7064 13.7077 13.7267 15.7492 15.8465 18.7885 18.9066 20.7357 20.8017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2063 0.2138 ( 1190 PWs) bands (ev): -2.5294 -2.5272 1.4602 1.4705 1.7329 1.8197 2.3663 2.5124 2.6312 2.6400 2.9008 2.9192 4.0243 4.0510 8.6469 8.7010 11.8446 11.9589 13.7915 13.8397 14.8443 15.0128 16.4438 16.5827 20.8695 20.8801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3095-0.0000 ( 1197 PWs) bands (ev): -1.9887 -1.9855 1.5602 1.5704 1.7702 1.7773 2.4665 2.5061 2.6255 2.6374 2.8676 2.8909 6.1198 6.1278 7.3124 7.3281 8.4743 8.4798 14.1939 14.1969 14.7512 14.7707 15.2893 15.2940 22.2280 22.2526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3095 0.1069 ( 1189 PWs) bands (ev): -1.9231 -1.9155 1.5248 1.5478 1.7100 1.8904 2.3513 2.5730 2.6142 2.6752 2.8634 2.8855 5.8258 5.9024 6.3966 6.4216 10.1319 10.1962 13.3184 13.3951 14.4473 14.4755 16.9571 17.0387 21.0711 21.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3095 0.2138 ( 1194 PWs) bands (ev): -1.8049 -1.7998 1.4925 1.5150 1.7782 1.9288 2.3011 2.5268 2.6108 2.6175 2.8429 2.8659 5.0981 5.1536 6.3780 6.3919 11.3227 11.3722 13.8543 13.9362 14.5283 14.6186 16.8275 16.9310 20.4961 20.5308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4127-0.0000 ( 1186 PWs) bands (ev): -1.3026 -1.2971 1.5764 1.5957 1.6945 1.6949 2.4388 2.5518 2.6198 2.6338 2.8279 2.8964 4.8157 4.8174 8.0552 8.0673 9.9319 9.9357 12.0868 12.0980 13.8409 13.8487 15.0094 15.0226 21.1125 21.1200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4127 0.1069 ( 1187 PWs) bands (ev): -1.2507 -1.2339 1.4894 1.5653 1.6702 1.8526 2.3545 2.5592 2.5955 2.7588 2.8605 2.9004 4.7086 4.8351 7.1911 7.2076 10.4287 10.4493 12.0811 12.1265 14.9245 15.0524 15.3069 15.4654 21.1686 21.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4127 0.2138 ( 1195 PWs) bands (ev): -1.1533 -1.1418 1.5005 1.5423 1.7660 1.9829 2.2572 2.5369 2.5956 2.6470 2.8208 2.8612 4.8008 4.8996 6.4414 6.4648 9.7217 9.7439 14.2744 14.3182 15.1083 15.1987 17.0816 17.2174 19.6637 19.7002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 1194 PWs) bands (ev): -2.7684 -2.7656 1.6355 1.6357 1.8484 1.8781 2.4680 2.4710 2.5803 2.5959 2.8564 2.8909 6.2040 6.2147 7.0951 7.0999 9.5756 9.5845 13.9680 13.9710 18.1495 18.2459 18.9680 18.9821 19.1890 19.2992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1069 ( 1199 PWs) bands (ev): -2.6836 -2.6808 1.6343 1.6397 1.7757 1.8262 2.4322 2.4654 2.5958 2.6053 2.8645 2.8909 4.8056 4.8285 9.0254 9.0932 9.7085 9.7320 13.9051 13.9480 17.2785 17.3295 18.5879 18.6235 19.4025 19.4530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2138 ( 1203 PWs) bands (ev): -2.5318 -2.5300 1.6196 1.6431 1.6635 1.6745 2.3953 2.4250 2.6109 2.6239 2.8759 2.8957 3.9101 3.9232 9.6806 9.7050 11.9213 12.0019 13.7839 13.9333 15.5721 15.6611 16.9391 16.9476 19.0887 19.0913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1032-0.0000 ( 1197 PWs) bands (ev): -2.5932 -2.5902 1.7121 1.7129 1.8509 1.8841 2.4427 2.4505 2.5673 2.5790 2.8049 2.8350 6.4391 6.4479 7.2725 7.2782 9.7142 9.7325 12.1847 12.1921 18.9190 19.0269 19.1647 19.1664 19.9620 20.1270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1032 0.1069 ( 1192 PWs) bands (ev): -2.5098 -2.5065 1.7046 1.7168 1.7795 1.8418 2.4086 2.4648 2.5596 2.5978 2.8054 2.8378 5.0352 5.0536 9.1519 9.2600 9.8464 9.8985 12.1904 12.2553 17.4427 17.5052 18.8003 19.0055 20.0653 20.1882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1032 0.2138 ( 1198 PWs) bands (ev): -2.3605 -2.3585 1.6414 1.6872 1.7213 1.7365 2.3946 2.4381 2.5725 2.5990 2.8105 2.8380 4.1331 4.1452 9.7883 9.8346 11.7426 12.0293 12.2825 12.6194 15.7181 15.8084 17.1027 17.1217 19.1025 19.1566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2063-0.0000 ( 1186 PWs) bands (ev): -2.0888 -2.0848 1.8211 1.8334 1.8618 1.8886 2.4135 2.4448 2.5487 2.5760 2.7256 2.7274 7.0639 7.0650 7.7328 7.7394 9.3274 9.4010 10.4358 10.4923 17.8623 17.8927 18.1584 18.1701 19.8221 19.8529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2063 0.1069 ( 1197 PWs) bands (ev): -2.0100 -2.0047 1.7451 1.8101 1.8461 1.9225 2.3628 2.4735 2.5355 2.5996 2.7031 2.7417 5.6844 5.6956 8.8104 9.0244 9.9855 10.2841 10.5078 10.6628 16.4175 16.5100 18.1749 18.2277 19.7013 19.7780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2063 0.2138 ( 1194 PWs) bands (ev): -1.8686 -1.8653 1.6676 1.7272 1.8558 1.8941 2.3754 2.4651 2.5353 2.5771 2.6886 2.7301 4.7808 4.7967 9.1068 9.2058 10.5507 10.6461 12.4531 12.5507 15.5392 15.7238 16.9288 17.0777 17.8148 17.8748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3095-0.0000 ( 1196 PWs) bands (ev): -1.3488 -1.3421 1.7908 1.8156 1.8580 1.8820 2.4174 2.5079 2.5289 2.5737 2.7263 2.7912 6.7198 6.7231 7.9620 7.9891 9.1632 9.1753 11.0183 11.0485 15.3126 15.3380 15.9235 15.9295 19.1359 19.1668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3095 0.1069 ( 1189 PWs) bands (ev): -1.2797 -1.2679 1.6864 1.8161 1.8783 1.9487 2.3557 2.4944 2.5593 2.5734 2.7123 2.8009 6.5079 6.5651 7.0064 7.0534 10.6662 10.7825 11.1421 11.1868 14.0976 14.1813 17.5284 17.6082 19.0630 19.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3095 0.2138 ( 1185 PWs) bands (ev): -1.1537 -1.1456 1.6749 1.7675 1.9014 1.9703 2.3380 2.4711 2.5568 2.6104 2.6390 2.7196 5.8069 5.8502 6.9634 6.9972 11.0903 11.1368 11.9859 12.0809 14.5908 14.7263 17.4244 17.5334 18.5923 18.6524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4127-0.0000 ( 1184 PWs) bands (ev): -0.6762 -0.6647 1.7372 1.7400 1.8312 1.9017 2.3219 2.4929 2.5653 2.5908 2.8114 2.9044 5.3510 5.3646 8.6914 8.7096 10.5987 10.5996 11.6013 11.6492 12.8857 12.9316 14.5096 14.5191 17.8778 17.8872 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 0.0557 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4127 0.1069 ( 1180 PWs) bands (ev): -0.6228 -0.5963 1.6035 1.7977 1.8659 1.9650 2.2708 2.4886 2.5647 2.6034 2.7869 2.9608 5.3023 5.4079 7.8310 7.8573 11.0560 11.1420 11.5784 11.7276 12.8229 12.9610 15.9498 16.0218 17.9811 18.0142 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 0.2409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4127 0.2138 ( 1189 PWs) bands (ev): -0.5200 -0.5008 1.6587 1.7923 1.8922 2.0047 2.2695 2.4588 2.5627 2.6513 2.6810 2.8283 5.3955 5.4841 7.0849 7.1128 10.4132 10.4708 11.6883 11.7370 14.9734 15.0957 17.6377 17.6913 18.3069 18.4189 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 1196 PWs) bands (ev): -1.7613 -1.7575 1.7174 1.7175 1.8330 1.8567 2.5229 2.5497 2.6351 2.6625 2.8332 2.8777 6.4995 6.5179 7.2192 7.2206 8.3164 8.3251 14.8233 14.8585 15.6738 15.6804 16.5881 16.5934 19.4932 19.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1069 ( 1193 PWs) bands (ev): -1.6633 -1.6588 1.6915 1.7223 1.8092 1.8196 2.4850 2.5343 2.5572 2.6625 2.7591 2.8722 5.9214 5.9359 6.7449 6.7482 10.0359 10.0824 14.5058 14.5608 14.8240 14.8554 18.2822 18.2908 19.6419 19.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2138 ( 1195 PWs) bands (ev): -1.4828 -1.4800 1.6496 1.6823 1.7848 1.7916 2.3126 2.3350 2.5684 2.5899 2.7605 2.8151 5.2695 5.2820 6.7913 6.7975 11.9721 12.0127 14.3633 14.4852 14.7000 14.9081 17.1413 17.2176 19.9792 20.0027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1032-0.0000 ( 1198 PWs) bands (ev): -1.5888 -1.5846 1.7844 1.7883 1.8428 1.8635 2.4853 2.5090 2.5969 2.6281 2.8288 2.8674 6.6649 6.6848 7.4451 7.4457 8.5050 8.5144 13.0850 13.0948 15.8595 15.8769 16.7296 16.7359 20.6188 20.6711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1032 0.1069 ( 1197 PWs) bands (ev): -1.4923 -1.4868 1.7345 1.7909 1.8347 1.8417 2.4503 2.4997 2.5472 2.6337 2.7402 2.8517 6.1425 6.1555 6.8950 6.9021 10.1998 10.2728 13.0802 13.1581 14.7428 14.7537 18.4141 18.4372 19.9071 20.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1032 0.2138 ( 1196 PWs) bands (ev): -1.3142 -1.3107 1.6770 1.7231 1.8255 1.8452 2.3210 2.3600 2.5494 2.5769 2.7085 2.7718 5.4659 5.4783 6.9388 6.9489 12.0629 12.1871 13.0620 13.1949 14.6694 14.7077 17.2409 17.3376 20.1247 20.2015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2063-0.0000 ( 1196 PWs) bands (ev): -1.0942 -1.0884 1.8228 1.8601 1.8803 1.8886 2.4540 2.4664 2.5590 2.5714 2.8534 2.8817 7.1059 7.1374 8.0580 8.0637 8.9888 9.0036 10.5340 10.5377 16.2378 16.2825 17.1256 17.1404 18.7782 18.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2063 0.1069 ( 1196 PWs) bands (ev): -1.0030 -0.9933 1.7619 1.8367 1.8757 1.9210 2.4008 2.4586 2.5293 2.6080 2.7825 2.8510 6.7544 6.7686 7.3166 7.3399 10.0054 10.2068 11.0627 11.2813 15.2219 15.2469 17.5702 17.7137 18.5100 18.5652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2063 0.2138 ( 1197 PWs) bands (ev): -0.8329 -0.8259 1.7112 1.7804 1.8779 1.9291 2.3219 2.3724 2.5612 2.6345 2.6758 2.7253 6.0440 6.0593 7.3378 7.3661 10.3647 10.4295 12.6513 12.7706 15.0809 15.1088 16.8580 17.0378 18.2868 18.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3095-0.0000 ( 1188 PWs) bands (ev): -0.3780 -0.3680 1.7869 1.7881 1.8414 1.8858 2.3146 2.3668 2.7697 2.7979 2.9292 2.9307 7.3142 7.4229 8.1902 8.3179 8.9290 8.9670 10.3242 10.3279 15.6045 15.6723 16.7561 16.8160 16.9462 16.9532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3095 0.1069 ( 1193 PWs) bands (ev): -0.3002 -0.2763 1.7280 1.7960 1.8259 1.9324 2.3010 2.3513 2.6798 2.8173 2.9017 2.9381 7.2913 7.3988 7.8485 7.8868 8.4081 8.4365 11.7110 11.8103 14.9302 15.0241 16.2449 16.2812 16.8347 16.9030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3095 0.2138 ( 1189 PWs) bands (ev): -0.1491 -0.1295 1.7158 1.7887 1.8437 1.9267 2.3260 2.3412 2.5473 2.6857 2.8928 2.9080 6.9177 6.9890 7.5321 7.6326 8.4368 8.5664 12.6510 12.8113 14.8969 15.0761 16.3691 16.4304 16.8087 16.8329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4127-0.0000 ( 1199 PWs) bands (ev): 0.2520 0.2694 1.7045 1.7268 1.8032 1.8941 2.2368 2.3165 2.8478 2.9321 3.0706 3.1142 6.1709 6.2386 8.4852 8.5506 9.6577 9.6887 11.6706 11.6916 13.8209 13.8696 15.4044 15.4086 15.5444 15.5587 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 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4127 0.1069 ( 1194 PWs) bands (ev): 0.3030 0.3617 1.6615 1.7297 1.7676 1.9862 2.2112 2.3071 2.7983 2.9166 3.0585 3.1520 6.1604 6.2650 8.4614 8.5089 8.9478 8.9999 12.0627 12.2498 13.6750 13.8732 15.2691 15.2899 16.9538 17.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4127 0.2138 ( 1184 PWs) bands (ev): 0.4177 0.4676 1.6958 1.7340 1.7971 1.9946 2.2850 2.3431 2.6344 2.7800 3.0636 3.1014 6.2189 6.3348 8.0758 8.1570 8.6990 8.7629 11.4459 11.5932 15.0671 15.2196 15.4512 15.5838 17.5093 17.5698 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 0.9998 0.0970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 1200 PWs) bands (ev): -0.7464 -0.7437 1.7324 1.7428 1.7605 1.7646 2.4585 2.4732 2.6910 2.6960 3.2104 3.2584 4.3320 4.3606 7.9499 7.9514 10.1753 10.1880 12.7022 12.7232 15.0116 15.0123 15.6594 15.6653 20.8485 20.8654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1069 ( 1190 PWs) bands (ev): -0.6124 -0.6039 1.6502 1.6698 1.7568 1.7699 2.4426 2.4567 2.6286 2.7213 2.9789 3.0977 4.4543 4.4672 7.4828 7.4891 10.5152 10.5282 12.8790 12.9169 15.5674 15.6211 16.2696 16.2952 20.8688 20.9577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2138 ( 1191 PWs) bands (ev): -0.3397 -0.3320 1.5425 1.5683 1.7405 1.7626 2.3062 2.3121 2.5484 2.6003 2.7510 2.8317 4.7567 4.7586 7.0410 7.0523 10.1220 10.1352 14.8367 15.0964 15.4553 15.7725 18.3851 18.4498 18.6208 18.6366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1032-0.0000 ( 1186 PWs) bands (ev): -0.5801 -0.5770 1.7439 1.7569 1.8162 1.8238 2.4196 2.4357 2.6314 2.6403 3.2468 3.2895 4.4927 4.5198 8.1787 8.1797 10.3726 10.3876 12.8705 12.9045 13.9831 13.9959 15.1630 15.1661 19.7226 19.7270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1032 0.1069 ( 1194 PWs) bands (ev): -0.4482 -0.4372 1.6682 1.6870 1.8082 1.8381 2.3979 2.4162 2.6080 2.6438 3.0335 3.1249 4.6157 4.6279 7.6707 7.6789 10.7376 10.7607 12.9873 13.0717 13.9529 14.0761 16.4074 16.4169 19.7769 19.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1032 0.2138 ( 1195 PWs) bands (ev): -0.1773 -0.1669 1.5652 1.5949 1.7913 1.8271 2.2863 2.2930 2.5808 2.6116 2.7385 2.8128 4.8933 4.8952 7.2009 7.2126 10.3589 10.3727 13.8214 13.9076 15.2261 15.3736 18.4927 18.6229 18.6493 18.6934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2063-0.0000 ( 1201 PWs) bands (ev): -0.1093 -0.1051 1.7479 1.7644 1.8549 1.8657 2.3776 2.3834 2.6255 2.6293 3.3272 3.3638 4.9453 4.9724 8.7950 8.7977 10.7769 10.8203 11.4264 11.4724 13.3948 13.4005 15.6012 15.6037 17.1688 17.1725 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 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2063 0.1069 ( 1201 PWs) bands (ev): 0.0133 0.0359 1.6958 1.7163 1.8256 1.9003 2.3081 2.4023 2.5666 2.6839 3.1563 3.2131 5.0593 5.0717 8.2012 8.2288 10.9496 11.1189 11.5351 11.7374 13.5576 13.5780 16.5452 16.5550 17.4523 17.4782 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 0.8847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2063 0.2138 ( 1193 PWs) bands (ev): 0.2747 0.2978 1.6130 1.6524 1.8301 1.8942 2.2304 2.2685 2.5962 2.7351 2.8496 2.8824 5.2775 5.2849 7.6768 7.6947 10.9303 11.0146 11.2887 11.3832 15.4548 15.5235 17.0421 17.0562 18.2031 18.4368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3095-0.0000 ( 1202 PWs) bands (ev): 0.5430 0.5500 1.6707 1.6781 1.8457 1.8509 2.2572 2.2667 2.9398 2.9403 3.4271 3.4655 5.5655 5.6070 8.7267 8.7683 9.7159 9.7402 11.8810 11.8813 13.7914 13.7998 15.5925 15.5954 16.3039 16.3051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3095 0.1069 ( 1197 PWs) bands (ev): 0.6340 0.6964 1.6557 1.6815 1.7506 1.9074 2.2138 2.2921 2.8415 2.9956 3.3199 3.3609 5.6606 5.6797 8.5240 8.8048 9.0870 9.3520 12.1985 12.2865 14.1125 14.1686 15.1200 15.1250 16.8088 16.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3095 0.2138 ( 1192 PWs) bands (ev): 0.8502 0.9162 1.6341 1.6518 1.7731 1.9030 2.2103 2.3259 2.6790 2.8967 3.1416 3.1756 5.8071 5.8326 8.3410 8.4842 8.8816 9.0114 11.8987 11.9735 14.8735 14.9043 15.0144 15.0450 17.4783 17.6132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4127-0.0000 ( 1200 PWs) bands (ev): 1.0506 1.0608 1.5796 1.5823 1.8683 1.8885 2.1821 2.2004 3.3006 3.3087 3.5081 3.5712 6.0215 6.1409 7.1776 7.2722 10.3997 10.4181 12.3800 12.3829 13.9476 13.9959 15.2070 15.2856 16.7069 16.7286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4127 0.1069 ( 1200 PWs) bands (ev): 1.0751 1.2265 1.5792 1.5986 1.7167 1.9883 2.1724 2.2207 3.2067 3.3477 3.4581 3.5315 6.1107 6.1670 7.1508 7.2264 9.9157 10.0280 12.4408 12.5646 13.9222 14.0341 14.5463 14.6957 16.4802 16.4843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4127 0.2138 ( 1194 PWs) bands (ev): 1.1935 1.3145 1.5823 1.6068 1.7755 1.9870 2.2321 2.3743 3.0042 3.2083 3.3800 3.4082 6.1765 6.2819 7.1957 7.3000 9.3877 9.4693 12.2897 12.5016 13.6826 13.7255 13.9813 14.1246 17.1362 17.1960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5628 ev ! total energy = -128.83453125 Ry Harris-Foulkes estimate = -128.83453123 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -28.54238423 Ry hartree contribution = 29.40277722 Ry xc contribution = -39.70480427 Ry ewald contribution = -89.99009234 Ry smearing contrib. (-TS) = -0.00002762 Ry convergence has been achieved in 10 iterations Writing output data file CdTe.save init_run : 6.66s CPU 24.05s WALL ( 1 calls) electrons : 48.07s CPU 60.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 2.38s WALL ( 1 calls) potinit : 0.47s CPU 2.73s WALL ( 1 calls) Called by electrons: c_bands : 39.11s CPU 48.27s WALL ( 11 calls) sum_band : 6.47s CPU 7.21s WALL ( 11 calls) v_of_rho : 0.31s CPU 2.00s WALL ( 11 calls) v_h : 0.04s CPU 0.06s WALL ( 11 calls) v_xc : 0.25s CPU 1.27s WALL ( 11 calls) newd : 2.03s CPU 2.39s WALL ( 11 calls) mix_rho : 0.25s CPU 1.39s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.16s WALL ( 1725 calls) cegterg : 37.37s CPU 37.51s WALL ( 825 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.83s WALL ( 825 calls) addusdens : 0.92s CPU 0.94s WALL ( 11 calls) Called by *egterg: h_psi : 19.16s CPU 21.06s WALL ( 3423 calls) s_psi : 2.15s CPU 2.31s WALL ( 3423 calls) g_psi : 0.01s CPU 0.03s WALL ( 2523 calls) cdiaghg : 9.90s CPU 9.46s WALL ( 3273 calls) cegterg:over : 2.71s CPU 2.18s WALL ( 2523 calls) cegterg:upda : 0.03s CPU 0.43s WALL ( 2523 calls) cegterg:last : 0.01s CPU 0.11s WALL ( 825 calls) Called by h_psi: h_psi:vloc : 15.16s CPU 16.51s WALL ( 3423 calls) h_psi:vnl : 4.00s CPU 4.51s WALL ( 3423 calls) add_vuspsi : 0.81s CPU 1.61s WALL ( 3423 calls) General routines calbec : 4.28s CPU 3.59s WALL ( 4248 calls) fft : 0.70s CPU 2.22s WALL ( 335 calls) ffts : 0.04s CPU 0.23s WALL ( 88 calls) fftw : 16.92s CPU 18.19s WALL ( 264416 calls) interpolate : 0.12s CPU 0.32s WALL ( 88 calls) Parallel routines fft_scatter : 13.54s CPU 14.49s WALL ( 264839 calls) PWSCF : 1m 1.48s CPU 1m59.16s WALL This run was terminated on: 12:37:54 21May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=