Program PWSCF v.5.1.1 starts on 31Jul2015 at 5:52:15 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 43 24 7 919 366 61 Max 44 25 8 922 383 64 Sum 2107 1159 349 44185 17993 2989 bravais-lattice index = 14 lattice parameter (alat) = 9.7814 a.u. unit-cell volume = 455.6281 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 44.0000 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)= 9.781411 celldm(2)= 1.000000 celldm(3)= 0.562180 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 0.562180 ) 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 1.778790 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Ta 13.00 180.94790 Ta( 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1976433), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3952866), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5929299), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.7905732), wk = 0.0061728 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1924501 0.1976433), wk = 0.0370370 k( 8) = ( 0.0000000 0.1924501 0.3952866), wk = 0.0370370 k( 9) = ( 0.0000000 0.1924501 0.5929299), wk = 0.0370370 k( 10) = ( 0.0000000 0.1924501 0.7905732), wk = 0.0370370 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 0.1976433), wk = 0.0370370 k( 13) = ( 0.0000000 0.3849002 0.3952866), wk = 0.0370370 k( 14) = ( 0.0000000 0.3849002 0.5929299), wk = 0.0370370 k( 15) = ( 0.0000000 0.3849002 0.7905732), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5773503 0.1976433), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5773503 0.3952866), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5773503 0.5929299), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5773503 0.7905732), wk = 0.0185185 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.2886751 0.1976433), wk = 0.0370370 k( 23) = ( 0.1666667 0.2886751 0.3952866), wk = 0.0370370 k( 24) = ( 0.1666667 0.2886751 0.5929299), wk = 0.0370370 k( 25) = ( 0.1666667 0.2886751 0.7905732), wk = 0.0370370 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.4811252 0.1976433), wk = 0.0740741 k( 28) = ( 0.1666667 0.4811252 0.3952866), wk = 0.0740741 k( 29) = ( 0.1666667 0.4811252 0.5929299), wk = 0.0740741 k( 30) = ( 0.1666667 0.4811252 0.7905732), wk = 0.0740741 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.5773503 0.1976433), wk = 0.0123457 k( 33) = ( 0.3333333 0.5773503 0.3952866), wk = 0.0123457 k( 34) = ( 0.3333333 0.5773503 0.5929299), wk = 0.0123457 k( 35) = ( 0.3333333 0.5773503 0.7905732), wk = 0.0123457 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0370370 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0370370 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0370370 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0185185 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0370370 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0370370 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0370370 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0740741 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0740741 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0740741 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0123457 k( 33) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0123457 k( 34) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 35) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0123457 Dense grid: 44185 G-vectors FFT dimensions: ( 60, 60, 32) Smooth grid: 17993 G-vectors FFT dimensions: ( 45, 45, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 106, 64) NL pseudopotentials 0.12 Mb ( 53, 144) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 922) G-vector shells 0.00 Mb ( 458) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 106, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.28 Mb ( 144, 2, 64) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 53.99750, renormalised to 54.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 53.0 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 65.4 secs total energy = -483.40119841 Ry Harris-Foulkes estimate = -484.21126900 Ry estimated scf accuracy < 1.86394915 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 2.6 total cpu time spent up to now is 75.8 secs total energy = -483.72140941 Ry Harris-Foulkes estimate = -483.72797993 Ry estimated scf accuracy < 0.04368484 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.09E-05, avg # of iterations = 5.2 total cpu time spent up to now is 90.2 secs total energy = -483.72915923 Ry Harris-Foulkes estimate = -483.73089031 Ry estimated scf accuracy < 0.01630286 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 2.3 total cpu time spent up to now is 98.5 secs total energy = -483.72974956 Ry Harris-Foulkes estimate = -483.73017313 Ry estimated scf accuracy < 0.00662854 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.4 total cpu time spent up to now is 106.3 secs total energy = -483.73008014 Ry Harris-Foulkes estimate = -483.73011022 Ry estimated scf accuracy < 0.00041924 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-07, avg # of iterations = 4.7 total cpu time spent up to now is 119.6 secs total energy = -483.73012788 Ry Harris-Foulkes estimate = -483.73014963 Ry estimated scf accuracy < 0.00005183 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.60E-08, avg # of iterations = 2.1 total cpu time spent up to now is 129.7 secs total energy = -483.73013234 Ry Harris-Foulkes estimate = -483.73013713 Ry estimated scf accuracy < 0.00000874 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.1 total cpu time spent up to now is 140.9 secs total energy = -483.73013447 Ry Harris-Foulkes estimate = -483.73013631 Ry estimated scf accuracy < 0.00000392 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 151.5 secs total energy = -483.73013544 Ry Harris-Foulkes estimate = -483.73013555 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 2.1 total cpu time spent up to now is 160.6 secs total energy = -483.73013548 Ry Harris-Foulkes estimate = -483.73013549 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 171.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2237 PWs) bands (ev): -49.4304 -49.4304 -49.3829 -49.3829 -48.7833 -48.7833 -22.3479 -22.3479 -22.2042 -22.2042 -21.6561 -21.6561 -14.0477 -14.0477 -13.6218 -13.6218 -13.4997 -13.4997 -13.4254 -13.4254 -13.1304 -13.1304 -12.6918 -12.6918 1.4089 1.4089 3.9581 3.9581 4.3949 4.3949 10.4023 10.4023 12.9712 12.9712 13.3152 13.3152 13.4390 13.4390 13.9522 13.9522 14.0271 14.0271 14.7451 14.7451 14.8177 14.8177 15.5182 15.5182 16.4302 16.4302 17.9241 17.9241 18.7219 18.7219 19.0729 19.0729 20.3028 20.3028 20.5619 20.5619 21.5049 21.5049 21.7528 21.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1976 ( 2249 PWs) bands (ev): -49.4251 -49.4251 -49.3777 -49.3777 -48.7787 -48.7787 -22.3590 -22.3590 -22.2190 -22.2190 -21.6685 -21.6685 -14.0240 -14.0240 -13.5972 -13.5972 -13.5718 -13.5718 -13.5095 -13.5095 -13.1307 -13.1307 -12.7595 -12.7595 1.6462 1.6462 3.9056 3.9056 4.3017 4.3055 10.8075 10.8075 12.7520 12.7520 13.1457 13.2188 13.5213 13.5213 13.8541 13.8541 13.9503 14.0227 14.6760 14.6760 14.6944 14.7895 14.8763 14.8763 16.8858 16.8858 18.1913 18.4283 18.4283 18.4507 18.5681 18.5681 20.9854 21.0068 21.0068 21.1197 21.6057 21.7118 21.9210 21.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3953 ( 2238 PWs) bands (ev): -49.4114 -49.4114 -49.3648 -49.3648 -48.7671 -48.7671 -22.3880 -22.3880 -22.2561 -22.2561 -21.7001 -21.7001 -13.9632 -13.9632 -13.7480 -13.7480 -13.7109 -13.7109 -13.5299 -13.5299 -13.1357 -13.1357 -12.9244 -12.9244 2.2723 2.2723 3.7695 3.7695 4.0634 4.0690 11.8720 11.8720 12.2761 12.2761 12.6028 12.6831 13.1150 13.1150 13.5952 13.5952 13.8212 13.8887 14.4699 14.5023 14.5023 14.5720 14.5875 14.5875 17.7847 17.9037 17.9037 18.0726 18.1841 18.1841 19.7996 19.7996 21.1115 21.3533 21.3533 21.4388 21.7427 21.9441 22.0739 22.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2361 0.2361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5929 ( 2256 PWs) bands (ev): -49.3961 -49.3961 -49.3499 -49.3499 -48.7538 -48.7538 -22.4224 -22.4224 -22.3012 -22.3012 -21.7370 -21.7370 -13.9405 -13.9405 -13.9207 -13.9207 -13.8924 -13.8924 -13.4417 -13.4417 -13.1534 -13.1534 -13.1023 -13.1023 3.0568 3.0568 3.6090 3.6090 3.7851 3.7897 11.7017 11.7017 12.0264 12.0264 12.1977 12.2739 12.7982 12.7982 13.1753 13.2282 13.3979 13.3979 14.8101 14.8574 14.8574 14.8942 15.0509 15.0509 17.3752 17.4082 17.4082 17.6096 19.9367 19.9367 21.1769 21.4973 21.4973 21.5570 21.7446 21.7446 21.9312 22.1373 22.2150 22.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7906 ( 2268 PWs) bands (ev): -49.3860 -49.3860 -49.3403 -49.3403 -48.7452 -48.7452 -22.4462 -22.4462 -22.3315 -22.3315 -21.7616 -21.7616 -14.0664 -14.0664 -14.0429 -14.0429 -13.8458 -13.8458 -13.3668 -13.3668 -13.2133 -13.2133 -13.1820 -13.1820 3.4979 3.4979 3.6007 3.6025 3.6473 3.6473 10.8770 10.8770 11.8177 11.8177 12.0240 12.0609 12.4312 12.4312 12.7424 12.7711 14.2625 14.2625 15.2061 15.2087 15.2087 15.2575 15.4048 15.4048 16.9796 16.9796 17.0195 17.1244 21.4042 21.4042 21.4618 21.7068 21.8960 21.8960 22.0079 22.1570 22.1570 22.1822 22.9625 23.0969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2256 PWs) bands (ev): -49.4276 -49.4276 -49.3857 -49.3857 -48.7835 -48.7835 -22.3392 -22.3391 -22.2116 -22.2114 -21.6588 -21.6588 -14.0246 -14.0220 -13.6672 -13.6618 -13.4547 -13.4542 -13.4193 -13.4184 -13.1657 -13.1630 -12.6956 -12.6954 1.5919 1.5962 3.8358 3.8782 4.2422 4.2822 10.5739 10.5842 12.3301 12.3452 13.2572 13.3403 13.4676 13.5831 13.9585 13.9709 14.0617 14.0777 14.7287 14.8386 14.9362 14.9808 15.8801 15.9040 16.1733 16.1853 17.1625 17.1764 18.6735 18.7013 19.8898 19.9682 20.5638 20.5802 20.7207 20.8127 21.0360 21.0558 21.8051 21.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1976 ( 2243 PWs) bands (ev): -49.4222 -49.4222 -49.3805 -49.3805 -48.7788 -48.7788 -22.3505 -22.3504 -22.2259 -22.2257 -21.6708 -21.6707 -14.0031 -14.0003 -13.6707 -13.6629 -13.5123 -13.5031 -13.4992 -13.4924 -13.1630 -13.1604 -12.7618 -12.7612 1.8158 1.8218 3.8055 3.8455 4.1727 4.2119 10.9226 10.9410 12.2620 12.3006 13.0441 13.1088 13.5746 13.6066 13.8239 13.8758 13.9930 14.0522 14.2419 14.4111 14.8047 14.8732 15.5440 15.5760 16.7298 16.7428 17.4803 17.5427 18.3327 18.4172 19.5699 19.6174 20.7904 20.8634 21.1871 21.2839 21.5015 21.6729 21.9515 22.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.3953 ( 2245 PWs) bands (ev): -49.4087 -49.4087 -49.3675 -49.3675 -48.7671 -48.7671 -22.3801 -22.3800 -22.2634 -22.2633 -21.7018 -21.7016 -13.9538 -13.9493 -13.7740 -13.7643 -13.6995 -13.6960 -13.5148 -13.5106 -13.1614 -13.1592 -12.9230 -12.9221 2.4014 2.4095 3.7179 3.7493 3.9872 4.0212 11.7605 11.8399 12.0026 12.1298 12.5083 12.6045 13.1247 13.1432 13.5243 13.5792 13.6842 13.7725 14.2443 14.3405 14.6217 14.6649 15.1028 15.1371 17.7074 17.7937 17.8098 17.9709 18.2296 18.2703 19.8143 19.8261 21.0930 21.2970 21.5004 21.6726 21.8004 21.9321 22.0678 22.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0953 0.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5929 ( 2254 PWs) bands (ev): -49.3933 -49.3933 -49.3527 -49.3527 -48.7538 -48.7538 -22.4154 -22.4153 -22.3081 -22.3081 -21.7378 -21.7377 -13.9751 -13.9670 -13.9448 -13.9363 -13.8284 -13.8243 -13.4512 -13.4493 -13.1711 -13.1695 -13.0935 -13.0925 3.1103 3.1176 3.6097 3.6217 3.7730 3.7927 11.4905 11.4996 12.0467 12.0819 12.2489 12.3007 12.7170 12.7454 13.0651 13.1456 13.5112 13.5456 14.6138 14.7224 14.8299 14.8927 15.1910 15.2162 17.3381 17.4258 17.5211 17.7035 19.6984 19.7430 20.8776 20.9483 21.2158 21.3248 21.8429 22.0751 22.1051 22.1220 22.3211 22.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.7906 ( 2264 PWs) bands (ev): -49.3832 -49.3832 -49.3430 -49.3430 -48.7452 -48.7452 -22.4396 -22.4396 -22.3383 -22.3383 -21.7619 -21.7618 -14.0821 -14.0805 -14.0531 -14.0511 -13.8044 -13.8034 -13.3976 -13.3972 -13.2055 -13.2051 -13.1769 -13.1766 3.4358 3.4448 3.5777 3.5935 3.7642 3.7727 10.8963 10.9003 11.8335 11.8568 12.0261 12.0693 12.4379 12.4521 12.7562 12.7928 14.1284 14.1350 14.9789 15.0171 15.1669 15.1870 15.4495 15.4771 16.8955 16.9432 17.1397 17.2261 20.5116 20.5620 21.3285 21.4701 21.6112 21.7008 21.9446 22.0098 22.3492 22.4579 22.8058 23.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2236 PWs) bands (ev): -49.4201 -49.4201 -49.3928 -49.3928 -48.7836 -48.7836 -22.3167 -22.3161 -22.2308 -22.2300 -21.6639 -21.6638 -13.9671 -13.9544 -13.7252 -13.7056 -13.4455 -13.4371 -13.3969 -13.3906 -13.2201 -13.2104 -12.7003 -12.6998 2.0690 2.0995 3.4112 3.5424 4.0119 4.1182 10.9052 10.9611 11.6913 11.7197 12.6319 12.6876 13.7803 13.7993 13.9400 13.9512 14.2747 14.2997 15.0552 15.2109 15.4322 15.4620 15.5570 15.5909 15.9854 16.0501 16.7435 16.7498 17.9299 18.0041 20.5252 20.6733 21.1484 21.2587 21.4515 21.6732 21.7486 21.7854 21.9387 22.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1976 ( 2237 PWs) bands (ev): -49.4149 -49.4149 -49.3877 -49.3877 -48.7790 -48.7790 -22.3287 -22.3281 -22.2450 -22.2444 -21.6754 -21.6752 -13.9510 -13.9389 -13.7302 -13.7130 -13.5134 -13.5009 -13.4559 -13.4489 -13.2156 -13.2049 -12.7646 -12.7632 2.2583 2.2931 3.4473 3.5814 3.9554 4.0689 11.0680 11.1632 11.6969 11.7825 12.7591 12.8248 13.3037 13.3963 13.8801 13.9679 14.2377 14.2479 14.3875 14.5701 14.9265 15.0079 15.8543 15.9206 16.4709 16.4994 17.1851 17.2154 18.0272 18.0943 20.2067 20.3668 21.0686 21.2099 21.5858 21.6507 21.8309 21.9856 22.1921 22.3074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.3953 ( 2244 PWs) bands (ev): -49.4015 -49.4015 -49.3746 -49.3746 -48.7672 -48.7672 -22.3598 -22.3593 -22.2824 -22.2819 -21.7050 -21.7046 -13.9282 -13.9166 -13.8084 -13.7957 -13.6706 -13.6592 -13.5134 -13.5080 -13.2015 -13.1925 -12.9209 -12.9189 2.7367 2.7761 3.5146 3.6542 3.8056 3.9357 11.2793 11.3295 11.9850 12.0474 12.6936 12.7776 13.0094 13.0722 13.2527 13.3001 13.6169 13.7747 14.2821 14.3822 14.6951 14.7440 15.5856 15.6212 17.4325 17.4650 17.6632 17.7971 18.4652 18.5484 20.0180 20.1021 20.8886 21.0429 21.3696 21.4162 22.0801 22.1834 22.4107 22.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.5929 ( 2252 PWs) bands (ev): -49.3863 -49.3863 -49.3597 -49.3597 -48.7539 -48.7539 -22.3971 -22.3967 -22.3264 -22.3261 -21.7395 -21.7391 -13.9998 -13.9875 -13.9709 -13.9573 -13.7360 -13.7317 -13.4926 -13.4897 -13.1866 -13.1814 -13.0865 -13.0847 3.2230 3.2514 3.6134 3.6496 3.7323 3.7925 11.2556 11.2806 11.9242 11.9583 12.2231 12.3236 12.7259 12.7746 13.0419 13.2260 13.6164 13.6679 14.2140 14.3501 14.7079 14.7341 15.5133 15.5477 17.2081 17.3754 17.7561 17.9457 19.2542 19.3340 20.4382 20.5149 20.9547 21.0901 21.8677 22.0198 22.1492 22.2958 22.7254 22.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.7906 ( 2240 PWs) bands (ev): -49.3762 -49.3762 -49.3499 -49.3499 -48.7451 -48.7451 -22.4221 -22.4220 -22.3559 -22.3558 -21.7623 -21.7622 -14.1015 -14.0969 -14.0749 -14.0689 -13.7164 -13.7141 -13.4683 -13.4672 -13.1924 -13.1916 -13.1703 -13.1684 3.3213 3.3419 3.6211 3.6606 3.9102 3.9325 11.0267 11.0451 11.8004 11.8833 12.0927 12.1454 12.3802 12.4173 12.8018 12.8801 13.7896 13.8066 14.5489 14.5978 14.9107 14.9868 15.6576 15.6945 16.7107 16.7936 17.5108 17.6219 19.4364 19.4657 20.7109 20.7641 21.2678 21.3265 22.3937 22.4187 22.6593 22.8518 22.9337 23.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 2244 PWs) bands (ev): -49.4143 -49.4143 -49.3987 -49.3987 -48.7837 -48.7837 -22.2988 -22.2988 -22.2465 -22.2465 -21.6665 -21.6665 -13.9186 -13.9186 -13.7350 -13.7350 -13.4728 -13.4728 -13.3779 -13.3779 -13.2240 -13.2240 -12.7014 -12.7014 2.5643 2.5643 3.0223 3.0223 3.9994 3.9994 11.0297 11.0297 11.8157 11.8157 12.0200 12.0200 13.9286 13.9286 14.1163 14.1163 14.5346 14.5346 15.0557 15.0557 15.1575 15.1575 15.8800 15.8800 15.9579 15.9579 16.9667 16.9667 17.2096 17.2096 20.9967 20.9967 21.5750 21.5750 21.8138 21.8138 22.1955 22.1955 22.3323 22.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.1976 ( 2250 PWs) bands (ev): -49.4091 -49.4091 -49.3935 -49.3935 -48.7791 -48.7791 -22.3115 -22.3109 -22.2609 -22.2604 -21.6779 -21.6775 -13.9098 -13.9047 -13.7422 -13.7358 -13.5381 -13.5205 -13.4421 -13.4399 -13.2277 -13.2167 -12.7654 -12.7637 2.7100 2.7584 3.0941 3.1004 3.9329 3.9758 11.0131 11.0838 11.8929 11.9463 12.1939 12.2506 13.4542 13.5355 13.9658 14.1161 14.2016 14.2954 14.6244 14.7683 14.8606 14.8930 15.8193 15.8833 16.4204 16.4609 17.3152 17.4190 17.6504 17.6567 20.7641 20.9094 20.9899 21.0170 21.5324 21.6960 22.1898 22.1963 22.3939 22.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3953 ( 2252 PWs) bands (ev): -49.3958 -49.3958 -49.3803 -49.3803 -48.7673 -48.7673 -22.3441 -22.3431 -22.2978 -22.2970 -21.7067 -21.7061 -13.9118 -13.8990 -13.8162 -13.8100 -13.6480 -13.6375 -13.5335 -13.5283 -13.2131 -13.2020 -12.9201 -12.9177 3.1012 3.2001 3.2294 3.2862 3.7904 3.8805 11.0594 11.0941 12.0262 12.0844 12.8345 12.8662 12.8791 12.9934 13.0310 13.1258 13.7347 13.9142 14.2973 14.3147 14.7058 14.8429 15.6988 15.7626 17.2973 17.3222 17.6009 17.7420 18.5923 18.6596 20.0941 20.3009 20.7624 20.9039 21.1086 21.2187 22.3953 22.4014 22.5484 22.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.5929 ( 2248 PWs) bands (ev): -49.3807 -49.3807 -49.3653 -49.3653 -48.7539 -48.7539 -22.3824 -22.3815 -22.3413 -22.3406 -21.7403 -21.7398 -14.0020 -13.9897 -13.9789 -13.9785 -13.6749 -13.6736 -13.5360 -13.5338 -13.1885 -13.1816 -13.0850 -13.0830 3.2847 3.3274 3.6254 3.6764 3.6782 3.7886 11.2333 11.2719 11.6833 11.6944 12.3366 12.4723 12.7144 12.7414 13.0922 13.4191 13.7503 13.7557 13.8898 13.9929 14.6172 14.6922 15.6460 15.6883 17.1268 17.3280 17.8900 18.0923 19.0011 19.0673 20.2620 20.3277 20.8331 20.9896 22.1425 22.2653 22.3996 22.4670 22.5781 22.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.7906 ( 2234 PWs) bands (ev): -49.3707 -49.3707 -49.3555 -49.3555 -48.7451 -48.7451 -22.4082 -22.4079 -22.3702 -22.3699 -21.7626 -21.7624 -14.1024 -14.1005 -14.0876 -14.0844 -13.6518 -13.6508 -13.5232 -13.5230 -13.1878 -13.1875 -13.1671 -13.1638 3.2717 3.2971 3.6426 3.6907 3.9821 4.0071 11.2085 11.2141 11.6663 11.7551 12.1595 12.2151 12.3786 12.4400 12.8251 12.9508 13.5356 13.5665 14.3231 14.3963 14.8552 14.8752 15.7505 15.7556 16.6299 16.7290 17.8223 17.9582 18.9017 18.9133 20.3613 20.3962 21.1634 21.2076 22.8062 22.9092 23.1337 23.1376 23.2175 23.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 2252 PWs) bands (ev): -49.4224 -49.4224 -49.3908 -49.3908 -48.7836 -48.7836 -22.3230 -22.3230 -22.2250 -22.2250 -21.6627 -21.6627 -13.9774 -13.9774 -13.7059 -13.7059 -13.4418 -13.4418 -13.3967 -13.3967 -13.2048 -13.2048 -12.6989 -12.6989 1.9315 1.9315 3.6265 3.6265 4.0881 4.0881 10.8552 10.8552 11.7948 11.7948 12.9086 12.9086 13.6106 13.6106 13.9705 13.9705 14.1909 14.1909 15.1900 15.1900 15.2740 15.2740 15.7266 15.7266 15.9703 15.9703 16.8013 16.8013 18.2605 18.2605 20.6207 20.6207 20.8547 20.8547 21.0636 21.0636 21.4354 21.4354 22.2358 22.2358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.1976 ( 2242 PWs) bands (ev): -49.4170 -49.4170 -49.3856 -49.3856 -48.7789 -48.7789 -22.3348 -22.3347 -22.2392 -22.2391 -21.6743 -21.6741 -13.9613 -13.9586 -13.7149 -13.7075 -13.5131 -13.5089 -13.4557 -13.4523 -13.2021 -13.1974 -12.7638 -12.7627 2.1270 2.1393 3.6414 3.6448 4.0267 4.0401 11.1101 11.1338 11.7556 11.7634 12.9931 13.0045 13.2834 13.3112 13.9244 13.9271 14.1506 14.1995 14.3186 14.3972 15.0898 15.1295 15.7208 15.7522 16.5379 16.5634 17.2376 17.2662 18.1311 18.1909 20.2418 20.3619 20.6743 20.8160 21.5241 21.5895 21.7789 21.9507 22.2768 22.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.3953 ( 2242 PWs) bands (ev): -49.4036 -49.4036 -49.3725 -49.3725 -48.7672 -48.7672 -22.3655 -22.3654 -22.2766 -22.2766 -21.7041 -21.7039 -13.9337 -13.9263 -13.7988 -13.7847 -13.6816 -13.6777 -13.5075 -13.5029 -13.1917 -13.1866 -12.9211 -12.9195 2.6368 2.6576 3.6448 3.6619 3.8777 3.9090 11.5741 11.6074 11.7618 11.7688 12.7727 12.8332 12.9627 12.9711 13.3885 13.4037 13.8686 13.8724 14.0528 14.0781 14.8990 14.9439 15.3604 15.3650 17.5446 17.5695 17.8293 17.9198 18.2068 18.2670 20.1059 20.1618 20.9999 21.1053 21.5487 21.6013 21.7927 21.8595 22.5306 22.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.5929 ( 2248 PWs) bands (ev): -49.3883 -49.3883 -49.3576 -49.3576 -48.7539 -48.7539 -22.4023 -22.4022 -22.3209 -22.3209 -21.7390 -21.7388 -13.9975 -13.9905 -13.9574 -13.9479 -13.7617 -13.7582 -13.4774 -13.4757 -13.1841 -13.1803 -13.0874 -13.0859 3.1956 3.2138 3.6130 3.6405 3.7490 3.7900 11.3209 11.3244 12.0068 12.0631 12.2024 12.2972 12.6810 12.8210 12.9752 13.0882 13.6328 13.6616 14.2056 14.2898 15.0240 15.0515 15.2960 15.3103 17.3491 17.3868 17.6904 17.8060 19.2424 19.3278 20.7575 20.8259 21.1103 21.3324 21.7132 21.8421 22.0581 22.1644 22.5960 22.6764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.7906 ( 2258 PWs) bands (ev): -49.3783 -49.3783 -49.3479 -49.3479 -48.7451 -48.7451 -22.4274 -22.4273 -22.3508 -22.3508 -21.7623 -21.7622 -14.0985 -14.0971 -14.0656 -14.0632 -13.7410 -13.7403 -13.4471 -13.4470 -13.1949 -13.1941 -13.1719 -13.1718 3.3421 3.3425 3.6540 3.6562 3.8653 3.8759 10.9878 10.9912 11.8794 11.9134 12.0833 12.1003 12.3871 12.4382 12.7814 12.8376 13.8967 13.9059 14.3587 14.3900 15.3770 15.3938 15.4977 15.5163 16.8118 16.8330 17.4125 17.4670 19.4684 19.5123 21.4287 21.5311 21.6281 21.6942 21.8073 21.8515 22.2358 22.2716 23.1364 23.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 2236 PWs) bands (ev): -49.4143 -49.4143 -49.3986 -49.3986 -48.7837 -48.7837 -22.2981 -22.2977 -22.2475 -22.2470 -21.6665 -21.6664 -13.9122 -13.9049 -13.7493 -13.7391 -13.4887 -13.4881 -13.3686 -13.3679 -13.2208 -13.2178 -12.7004 -12.7003 2.4563 2.4847 3.1582 3.2223 3.9036 3.9411 11.1248 11.1548 11.5733 11.5818 12.1125 12.1425 13.9699 13.9738 14.1171 14.1239 14.4548 14.4679 15.0963 15.1502 15.2289 15.2350 15.7018 15.7305 15.9225 15.9260 16.9013 16.9259 17.5255 17.5738 20.8846 20.9212 21.3269 21.4060 21.6536 21.6807 22.0951 22.1988 22.2111 22.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.1976 ( 2242 PWs) bands (ev): -49.4091 -49.4091 -49.3934 -49.3934 -48.7791 -48.7791 -22.3107 -22.3102 -22.2616 -22.2611 -21.6777 -21.6775 -13.9023 -13.8952 -13.7479 -13.7387 -13.5568 -13.5440 -13.4293 -13.4271 -13.2235 -13.2138 -12.7641 -12.7630 2.6164 2.6579 3.2370 3.3060 3.8495 3.8977 11.1802 11.2528 11.6195 11.6762 12.2105 12.2459 13.6412 13.6747 13.9563 14.0379 14.2829 14.3269 14.5334 14.6034 15.0779 15.1066 15.5774 15.6269 16.4781 16.5019 17.3485 17.3975 17.7289 17.7836 20.6683 20.7952 21.1229 21.2592 21.5263 21.5622 21.9902 22.0609 22.2710 22.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.3953 ( 2241 PWs) bands (ev): -49.3958 -49.3958 -49.3803 -49.3803 -48.7673 -48.7673 -22.3433 -22.3428 -22.2980 -22.2975 -21.7065 -21.7061 -13.9088 -13.9018 -13.8021 -13.7935 -13.6757 -13.6672 -13.5209 -13.5185 -13.2107 -13.2011 -12.9188 -12.9171 3.0100 3.0662 3.4014 3.4917 3.7133 3.7977 11.2651 11.2957 11.8136 11.8465 12.3724 12.3996 13.0928 13.2259 13.3432 13.4367 13.8786 13.9729 14.2638 14.3360 14.7936 14.8701 15.4177 15.4654 17.3890 17.4087 17.7134 17.8178 18.3055 18.3570 20.4923 20.5881 20.9478 21.0027 21.1759 21.2551 21.9154 21.9771 22.7169 22.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.5929 ( 2247 PWs) bands (ev): -49.3806 -49.3806 -49.3653 -49.3653 -48.7539 -48.7539 -22.3821 -22.3816 -22.3412 -22.3408 -21.7402 -21.7399 -14.0093 -14.0047 -13.9681 -13.9583 -13.6847 -13.6833 -13.5302 -13.5295 -13.1880 -13.1819 -13.0841 -13.0827 3.2898 3.3196 3.6265 3.6625 3.7000 3.7777 11.3248 11.3517 11.7252 11.7521 12.2893 12.3785 12.6317 12.7836 12.9749 13.1949 13.7043 13.7311 13.9507 14.0303 14.8716 14.9248 15.4589 15.4928 17.3091 17.4669 17.8365 17.9905 18.6061 18.6927 20.8751 20.8959 21.0846 21.2565 21.8672 22.0100 22.2585 22.3212 22.7864 22.9002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.7906 ( 2242 PWs) bands (ev): -49.3707 -49.3707 -49.3555 -49.3555 -48.7451 -48.7451 -22.4082 -22.4080 -22.3702 -22.3700 -21.7627 -21.7625 -14.1087 -14.1069 -14.0805 -14.0765 -13.6581 -13.6568 -13.5178 -13.5168 -13.1865 -13.1864 -13.1687 -13.1666 3.2491 3.2594 3.7197 3.7454 3.9456 3.9696 11.2268 11.2428 11.8176 11.9095 12.1346 12.2503 12.3549 12.4510 12.7751 12.9006 13.5128 13.5282 13.7614 13.8238 15.3375 15.3722 15.6940 15.7160 16.7952 16.8634 17.7944 17.8712 18.4321 18.4874 21.2340 21.2827 21.5435 21.6161 22.3709 22.4919 22.6494 22.8001 23.1462 23.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 2250 PWs) bands (ev): -49.4065 -49.4065 -49.4065 -49.4065 -48.7838 -48.7838 -22.2732 -22.2732 -22.2715 -22.2715 -21.6678 -21.6678 -13.8553 -13.8553 -13.7801 -13.7801 -13.5261 -13.5261 -13.3555 -13.3555 -13.2142 -13.2142 -12.6997 -12.6997 2.8805 2.8805 2.8956 2.8956 3.7839 3.7839 11.4802 11.4802 11.5306 11.5306 11.6005 11.6005 14.0156 14.0156 14.6460 14.6460 14.7378 14.7378 14.7498 14.7498 14.7534 14.7534 15.7422 15.7422 16.0936 16.0936 17.1580 17.1580 17.3221 17.3221 21.0082 21.0082 21.4147 21.4147 21.5487 21.5487 21.9916 21.9916 22.4503 22.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1976 ( 2232 PWs) bands (ev): -49.4012 -49.4012 -49.4012 -49.4012 -48.7791 -48.7791 -22.2863 -22.2863 -22.2849 -22.2843 -21.6786 -21.6786 -13.8572 -13.8572 -13.7612 -13.7612 -13.5979 -13.5841 -13.4144 -13.4144 -13.2216 -13.2123 -12.7624 -12.7624 2.9893 3.0227 3.0227 3.0499 3.7273 3.7273 11.5344 11.5771 11.5771 11.6221 11.6378 11.6378 13.9943 13.9943 14.0720 14.1504 14.1504 14.1509 14.8525 14.8603 14.9299 14.9299 15.3573 15.3573 16.5269 16.5269 17.5022 17.5022 17.6303 17.6597 20.8634 20.8634 21.3199 21.3199 21.3478 21.6157 21.7641 21.7641 22.5437 22.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.3953 ( 2247 PWs) bands (ev): -49.3880 -49.3880 -49.3880 -49.3880 -48.7673 -48.7673 -22.3213 -22.3213 -22.3199 -22.3189 -21.7071 -21.7071 -13.8984 -13.8984 -13.7725 -13.7562 -13.7126 -13.7126 -13.5200 -13.5200 -13.2119 -13.2024 -12.9164 -12.9164 3.3090 3.3135 3.3135 3.4049 3.5805 3.5805 11.6466 11.6466 11.6657 11.7249 11.7281 11.7281 13.2696 13.4472 13.4472 13.5343 14.0853 14.0853 14.5298 14.5298 14.8997 14.9284 14.9284 14.9825 17.3990 17.3990 17.9354 17.9354 18.0194 18.1052 20.8389 20.8389 21.1164 21.1164 21.1617 21.2058 21.8149 21.8149 22.8103 22.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.5929 ( 2238 PWs) bands (ev): -49.3729 -49.3729 -49.3729 -49.3729 -48.7539 -48.7539 -22.3624 -22.3624 -22.3608 -22.3599 -21.7404 -21.7404 -14.0149 -14.0149 -13.9640 -13.9524 -13.6536 -13.6536 -13.5589 -13.5589 -13.1875 -13.1816 -13.0821 -13.0821 3.3399 3.3399 3.6593 3.6593 3.6717 3.7592 11.5913 11.6470 11.6609 11.6609 11.9509 11.9509 12.7101 13.0048 13.0048 13.0462 13.7235 13.7235 13.8951 13.8951 15.1303 15.1303 15.2293 15.2791 17.6905 17.6905 17.8924 18.0033 18.0033 18.0111 21.3150 21.3150 21.3734 21.4861 22.0045 22.0045 22.3160 22.3160 22.8504 22.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.7906 ( 2244 PWs) bands (ev): -49.3631 -49.3631 -49.3631 -49.3631 -48.7451 -48.7451 -22.3903 -22.3903 -22.3882 -22.3879 -21.7628 -21.7628 -14.1133 -14.1133 -14.0818 -14.0777 -13.6086 -13.6086 -13.5620 -13.5620 -13.1841 -13.1841 -13.1684 -13.1664 3.2074 3.2074 3.8270 3.8270 3.9173 3.9526 11.5105 11.5682 11.6993 11.6993 12.4364 12.4364 12.4373 12.5966 12.6534 12.6534 13.2692 13.2692 13.3084 13.3084 15.5774 15.5774 15.7128 15.7186 17.2582 17.2582 17.4469 17.5079 18.0742 18.0742 22.0245 22.0524 22.0524 22.1811 22.3964 22.3964 22.6105 22.7449 22.7449 22.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.7836 ev ! total energy = -483.73013549 Ry Harris-Foulkes estimate = -483.73013549 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -34.92933605 Ry hartree contribution = 51.10448528 Ry xc contribution = -140.17401296 Ry ewald contribution = -359.73123918 Ry smearing contrib. (-TS) = -0.00003258 Ry convergence has been achieved in 11 iterations Writing output data file TaN.save init_run : 8.00s CPU 22.18s WALL ( 1 calls) electrons : 115.05s CPU 119.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.75s CPU 4.30s WALL ( 1 calls) potinit : 0.50s CPU 2.53s WALL ( 1 calls) Called by electrons: c_bands : 99.88s CPU 100.55s WALL ( 11 calls) sum_band : 12.68s CPU 13.52s WALL ( 11 calls) v_of_rho : 0.45s CPU 1.44s WALL ( 12 calls) v_h : 0.07s CPU 0.10s WALL ( 12 calls) v_xc : 0.37s CPU 0.76s WALL ( 12 calls) newd : 2.20s CPU 2.70s WALL ( 12 calls) mix_rho : 0.25s CPU 1.72s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.15s WALL ( 805 calls) cegterg : 97.44s CPU 97.91s WALL ( 385 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.77s WALL ( 385 calls) addusdens : 0.52s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 47.16s CPU 47.92s WALL ( 1531 calls) s_psi : 5.33s CPU 5.39s WALL ( 1531 calls) g_psi : 0.05s CPU 0.06s WALL ( 1111 calls) cdiaghg : 31.35s CPU 31.31s WALL ( 1496 calls) cegterg:over : 7.22s CPU 6.86s WALL ( 1111 calls) cegterg:upda : 0.74s CPU 1.06s WALL ( 1111 calls) cegterg:last : 0.46s CPU 0.58s WALL ( 385 calls) Called by h_psi: h_psi:vloc : 36.26s CPU 36.80s WALL ( 1531 calls) h_psi:vnl : 10.87s CPU 11.04s WALL ( 1531 calls) add_vuspsi : 3.54s CPU 3.99s WALL ( 1531 calls) General routines calbec : 9.90s CPU 9.48s WALL ( 1916 calls) fft : 0.53s CPU 1.14s WALL ( 356 calls) ffts : 0.10s CPU 0.27s WALL ( 92 calls) fftw : 41.26s CPU 41.61s WALL ( 303856 calls) interpolate : 0.15s CPU 0.33s WALL ( 92 calls) Parallel routines fft_scatter : 25.98s CPU 25.82s WALL ( 304304 calls) PWSCF : 2m 9.56s CPU 2m57.48s WALL This run was terminated on: 5:55:10 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=