Program PWSCF v.5.1.1 starts on 19Jul2015 at 21: 5:57 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 54 39 12 1893 1170 204 Max 55 40 13 1897 1197 207 Sum 2611 1919 595 90927 57015 9847 bravais-lattice index = 14 lattice parameter (alat) = 12.3963 a.u. unit-cell volume = 1446.8136 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 12.396309 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.272446 celldm(5)= -0.272446 celldm(6)= -0.455108 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.455108 0.890436 0.000000 ) a(3) = ( -0.272446 -0.445218 0.852968 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.511107 0.586189 ) b(2) = ( 0.000000 1.123045 0.586189 ) b(3) = ( 0.000000 0.000000 1.172377 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Te 6.00 127.60000 Te( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2930943), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5861886), wk = 0.0156250 k( 4) = ( 0.0000000 0.2807613 0.1465472), wk = 0.0312500 k( 5) = ( 0.0000000 0.2807613 0.4396415), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5615225 -0.2930943), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5615225 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1277767 0.1465472), wk = 0.0312500 k( 9) = ( 0.2500000 0.1277767 0.4396415), wk = 0.0312500 k( 10) = ( 0.2500000 0.4085380 0.2930943), wk = 0.0312500 k( 11) = ( 0.2500000 0.4085380 0.5861886), wk = 0.0312500 k( 12) = ( 0.2500000 0.4085380 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4337458 -0.1465472), wk = 0.0312500 k( 14) = ( 0.2500000 -0.4337458 -0.7327358), wk = 0.0312500 k( 15) = ( 0.2500000 -0.1529846 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1529846 0.2930943), wk = 0.0312500 k( 17) = ( 0.2500000 -0.1529846 -0.5861886), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2555534 -0.2930943), wk = 0.0156250 k( 19) = ( -0.5000000 -0.2555534 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0252079 -0.1465472), wk = 0.0312500 k( 21) = ( -0.5000000 0.0252079 -0.7327358), wk = 0.0312500 k( 22) = ( -0.5000000 -0.8170759 -0.5861886), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8170759 -0.2930943), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8170759 -1.1723772), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2807613 0.1465472), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2807613 0.4396415), wk = 0.0312500 k( 27) = ( 0.0000000 0.5615225 -0.2930943), wk = 0.0156250 k( 28) = ( -0.2500000 -0.1277767 0.1465472), wk = 0.0312500 k( 29) = ( -0.2500000 -0.1277767 0.4396415), wk = 0.0312500 k( 30) = ( -0.2500000 -0.4085380 0.2930943), wk = 0.0312500 k( 31) = ( -0.2500000 0.4337458 -0.1465472), wk = 0.0312500 k( 32) = ( -0.2500000 0.4337458 -0.7327358), wk = 0.0312500 k( 33) = ( -0.2500000 0.1529846 0.2930943), wk = 0.0312500 k( 34) = ( 0.5000000 0.2555534 -0.2930943), wk = 0.0156250 k( 35) = ( 0.5000000 -0.0252079 -0.1465472), wk = 0.0312500 k( 36) = ( 0.5000000 -0.0252079 -0.7327358), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( -0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.2500000 -0.0000000 0.5000000), wk = 0.0312500 k( 30) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 33) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 35) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0312500 Dense grid: 90927 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 57015 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 306, 68) NL pseudopotentials 0.56 Mb ( 153, 238) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1894) G-vector shells 0.01 Mb ( 879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 306, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.49 Mb ( 238, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 55.99349, renormalised to 56.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 44.5 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 5.3 total cpu time spent up to now is 101.8 secs total energy = -484.87300784 Ry Harris-Foulkes estimate = -484.88569811 Ry estimated scf accuracy < 0.06455255 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.3 total cpu time spent up to now is 120.1 secs total energy = -484.87296882 Ry Harris-Foulkes estimate = -484.87610578 Ry estimated scf accuracy < 0.02153459 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 137.6 secs total energy = -484.87349747 Ry Harris-Foulkes estimate = -484.87389253 Ry estimated scf accuracy < 0.00420859 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 4.3 total cpu time spent up to now is 160.8 secs total energy = -484.87388095 Ry Harris-Foulkes estimate = -484.87392096 Ry estimated scf accuracy < 0.00026832 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 3.4 total cpu time spent up to now is 183.7 secs total energy = -484.87390925 Ry Harris-Foulkes estimate = -484.87392127 Ry estimated scf accuracy < 0.00005456 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.4 total cpu time spent up to now is 206.0 secs total energy = -484.87391730 Ry Harris-Foulkes estimate = -484.87391856 Ry estimated scf accuracy < 0.00000344 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 233.0 secs total energy = -484.87391778 Ry Harris-Foulkes estimate = -484.87391900 Ry estimated scf accuracy < 0.00000225 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 2.7 total cpu time spent up to now is 258.2 secs total energy = -484.87391836 Ry Harris-Foulkes estimate = -484.87391850 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 279.1 secs total energy = -484.87391840 Ry Harris-Foulkes estimate = -484.87391841 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.1 total cpu time spent up to now is 305.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7069 PWs) bands (ev): -9.3037 -9.3037 -9.2799 -9.2799 -9.2689 -9.2689 -9.2655 -9.2655 -8.8781 -8.8781 -8.8328 -8.8328 -8.8222 -8.8222 -8.7967 -8.7967 -8.7900 -8.7900 -8.7812 -8.7812 -6.9357 -6.9357 -4.8585 -4.8585 -4.5067 -4.5067 -4.4996 -4.4996 -4.3151 -4.3151 -0.1224 -0.1224 0.8668 0.8668 1.2099 1.2099 1.3312 1.3312 1.3701 1.3701 2.1651 2.1651 2.1695 2.1695 4.1299 4.1299 4.2754 4.2754 4.6088 4.6088 4.7380 4.7380 5.1669 5.1669 5.4219 5.4219 7.5912 7.5912 8.1507 8.1507 8.1589 8.1589 9.0344 9.0344 10.8916 10.8919 10.9870 11.0729 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2931 ( 7136 PWs) bands (ev): -9.3036 -9.3036 -9.2799 -9.2799 -9.2691 -9.2691 -9.2648 -9.2648 -8.8782 -8.8782 -8.8327 -8.8327 -8.8213 -8.8213 -8.7969 -8.7969 -8.7901 -8.7901 -8.7815 -8.7815 -6.7115 -6.7115 -5.2397 -5.2397 -4.8921 -4.8921 -4.6257 -4.6257 -3.7577 -3.7577 -0.3365 -0.3365 0.4251 0.4251 1.3018 1.3018 1.7534 1.7534 1.9900 1.9900 2.3238 2.3238 2.8476 2.8476 3.5044 3.5044 3.9162 3.9162 4.5635 4.5635 5.0081 5.0081 5.4371 5.4371 5.6882 5.6882 7.1655 7.1655 7.8031 7.8031 8.2054 8.2054 8.6386 8.6386 9.6138 9.6138 10.5638 10.5638 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5862 ( 7162 PWs) bands (ev): -9.3034 -9.3034 -9.2800 -9.2800 -9.2692 -9.2692 -9.2641 -9.2641 -8.8782 -8.8782 -8.8327 -8.8327 -8.8203 -8.8203 -8.7970 -8.7970 -8.7903 -8.7903 -8.7818 -8.7818 -6.1428 -6.1428 -6.0250 -6.0250 -4.9421 -4.9421 -4.7470 -4.7470 -3.4434 -3.4434 -0.5005 -0.5005 0.0918 0.0918 1.6677 1.6677 1.8703 1.8703 2.4244 2.4244 2.7194 2.7194 3.0953 3.0953 3.8041 3.8041 4.1345 4.1345 4.2678 4.2678 4.4978 4.4978 5.1817 5.1817 5.7912 5.7912 7.1653 7.1653 7.4629 7.4629 7.8940 7.8940 8.8499 8.8499 9.2877 9.2877 10.5136 10.5136 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2808 0.1465 ( 7112 PWs) bands (ev): -9.3017 -9.3017 -9.2879 -9.2879 -9.2619 -9.2619 -9.2607 -9.2607 -8.8752 -8.8752 -8.8337 -8.8337 -8.8234 -8.8234 -8.7981 -8.7981 -8.7916 -8.7916 -8.7843 -8.7843 -6.7000 -6.7000 -5.1127 -5.1127 -4.8932 -4.8932 -4.6499 -4.6499 -4.0009 -4.0009 -0.3622 -0.3622 0.5036 0.5036 1.3493 1.3493 1.5490 1.5490 2.3017 2.3017 2.7213 2.7213 2.8774 2.8774 3.6917 3.6917 3.9379 3.9379 4.3732 4.3732 4.8642 4.8642 5.1353 5.1353 5.5794 5.5794 7.2929 7.2929 7.5841 7.5841 8.1419 8.1419 8.9677 8.9677 9.6824 9.6824 10.0273 10.0273 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2808 0.4396 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2612 -9.2612 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2925 -6.2925 -5.6393 -5.6393 -5.1901 -5.1901 -4.6985 -4.6985 -3.6584 -3.6584 -0.2945 -0.2945 0.1535 0.1535 1.4929 1.4929 2.0560 2.0560 2.3012 2.3012 2.9550 2.9550 3.3684 3.3684 3.5477 3.5477 4.0816 4.0816 4.2607 4.2607 4.8568 4.8568 5.0738 5.0738 5.5666 5.5666 6.9869 6.9869 7.4923 7.4923 8.1751 8.1751 8.6089 8.6089 9.3621 9.3621 9.6111 9.6111 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5615-0.2931 ( 7122 PWs) bands (ev): -9.2963 -9.2963 -9.2960 -9.2960 -9.2570 -9.2570 -9.2569 -9.2569 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8057 -8.8057 -8.7913 -8.7913 -8.7911 -8.7911 -6.2507 -6.2507 -5.6946 -5.6946 -4.9925 -4.9925 -4.7940 -4.7940 -3.8803 -3.8803 -0.2136 -0.2136 0.1011 0.1011 1.5842 1.5842 2.1225 2.1225 2.2627 2.2627 3.2413 3.2413 3.6577 3.6577 3.8513 3.8513 3.9890 3.9890 4.0870 4.0870 4.8009 4.8009 5.0046 5.0046 5.2755 5.2755 7.2822 7.2822 7.2841 7.2841 7.6159 7.6159 8.2790 8.2790 9.2977 9.2977 9.7106 9.7106 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5615 0.0000 ( 7131 PWs) bands (ev): -9.2965 -9.2965 -9.2958 -9.2958 -9.2573 -9.2573 -9.2567 -9.2567 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8056 -8.8056 -8.7915 -8.7915 -8.7909 -8.7909 -6.2932 -6.2932 -5.4774 -5.4774 -5.2292 -5.2292 -4.7919 -4.7919 -3.8136 -3.8136 -0.3218 -0.3218 0.2974 0.2974 1.6560 1.6560 1.7738 1.7738 2.6547 2.6547 2.9602 2.9602 3.2473 3.2473 3.8520 3.8520 4.0272 4.0272 4.4972 4.4972 4.7853 4.7853 4.9747 4.9747 5.4890 5.4890 7.0260 7.0260 7.5090 7.5090 7.9164 7.9164 8.0859 8.0859 9.3353 9.3353 9.5908 9.5908 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278 0.1465 ( 7112 PWs) bands (ev): -9.3017 -9.3017 -9.2879 -9.2879 -9.2619 -9.2619 -9.2607 -9.2607 -8.8752 -8.8752 -8.8337 -8.8337 -8.8234 -8.8234 -8.7981 -8.7981 -8.7916 -8.7916 -8.7843 -8.7843 -6.7000 -6.7000 -5.1127 -5.1127 -4.8932 -4.8932 -4.6499 -4.6499 -4.0009 -4.0009 -0.3622 -0.3622 0.5036 0.5036 1.3493 1.3493 1.5490 1.5490 2.3017 2.3017 2.7213 2.7213 2.8774 2.8774 3.6917 3.6917 3.9379 3.9379 4.3732 4.3732 4.8642 4.8642 5.1353 5.1353 5.5794 5.5794 7.2929 7.2929 7.5841 7.5841 8.1419 8.1419 8.9677 8.9677 9.6824 9.6824 10.0273 10.0273 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1278 0.4396 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2611 -9.2611 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2957 -6.2957 -5.6434 -5.6434 -5.0960 -5.0960 -4.8313 -4.8313 -3.5924 -3.5924 -0.3523 -0.3523 0.1181 0.1181 1.6844 1.6844 1.8407 1.8407 2.5456 2.5456 2.8657 2.8657 3.2287 3.2287 3.8111 3.8111 4.0360 4.0360 4.2994 4.2994 4.7577 4.7577 5.0224 5.0224 5.3266 5.3266 7.1736 7.1736 7.6063 7.6063 8.0488 8.0488 8.8091 8.8091 9.1326 9.1326 9.6629 9.6629 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4085 0.2931 ( 7131 PWs) bands (ev): -9.2965 -9.2965 -9.2958 -9.2958 -9.2573 -9.2573 -9.2567 -9.2567 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8056 -8.8056 -8.7915 -8.7915 -8.7909 -8.7909 -6.2932 -6.2932 -5.4774 -5.4774 -5.2293 -5.2293 -4.7919 -4.7919 -3.8136 -3.8136 -0.3218 -0.3218 0.2974 0.2974 1.6560 1.6560 1.7738 1.7738 2.6547 2.6547 2.9602 2.9602 3.2473 3.2473 3.8520 3.8520 4.0272 4.0272 4.4972 4.4972 4.7853 4.7853 4.9747 4.9747 5.4890 5.4890 7.0260 7.0260 7.5090 7.5090 7.9164 7.9164 8.0859 8.0859 9.3353 9.3353 9.5907 9.5908 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4085 0.5862 ( 7108 PWs) bands (ev): -9.2965 -9.2965 -9.2961 -9.2961 -9.2570 -9.2570 -9.2570 -9.2570 -8.8595 -8.8595 -8.8587 -8.8587 -8.8057 -8.8057 -8.8056 -8.8056 -8.7913 -8.7913 -8.7911 -8.7911 -5.9506 -5.9506 -5.6398 -5.6398 -5.6355 -5.6355 -4.8551 -4.8551 -3.4503 -3.4503 -0.0178 -0.0178 0.0058 0.0058 2.0093 2.0093 2.2143 2.2143 2.2588 2.2588 2.4926 2.4926 3.2197 3.2197 3.3435 3.3435 4.1247 4.1247 4.4199 4.4199 4.4206 4.4206 5.2933 5.2933 5.6327 5.6327 7.3669 7.3669 7.5647 7.5647 7.9822 7.9822 8.0952 8.0952 9.3720 9.3720 9.6122 9.6124 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4085-0.0000 ( 7130 PWs) bands (ev): -9.2968 -9.2968 -9.2952 -9.2952 -9.2575 -9.2575 -9.2565 -9.2565 -8.8587 -8.8587 -8.8586 -8.8586 -8.8057 -8.8057 -8.8056 -8.8056 -8.7917 -8.7917 -8.7908 -8.7908 -6.4734 -6.4734 -5.2153 -5.2153 -4.8658 -4.8658 -4.8569 -4.8569 -4.2561 -4.2561 -0.4607 -0.4607 0.6562 0.6562 1.3727 1.3727 1.4372 1.4372 2.5031 2.5031 3.4079 3.4079 3.5224 3.5224 3.6766 3.6766 4.2612 4.2612 4.7012 4.7012 4.8614 4.8614 5.3208 5.3208 5.4382 5.4382 6.8073 6.8073 7.2430 7.2430 7.6165 7.6165 8.6467 8.6467 9.2069 9.2069 9.2384 9.2384 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4337-0.1465 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2611 -9.2611 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2957 -6.2957 -5.6434 -5.6434 -5.0960 -5.0960 -4.8313 -4.8313 -3.5924 -3.5924 -0.3523 -0.3523 0.1181 0.1181 1.6844 1.6844 1.8407 1.8407 2.5456 2.5456 2.8657 2.8657 3.2287 3.2287 3.8111 3.8111 4.0360 4.0360 4.2994 4.2994 4.7577 4.7577 5.0224 5.0224 5.3266 5.3266 7.1736 7.1736 7.6063 7.6063 8.0488 8.0488 8.8091 8.8091 9.1326 9.1326 9.6629 9.6629 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4337-0.7327 ( 7144 PWs) bands (ev): -9.3004 -9.3004 -9.2884 -9.2884 -9.2609 -9.2609 -9.2603 -9.2603 -8.8745 -8.8745 -8.8324 -8.8324 -8.8234 -8.8234 -8.7972 -8.7972 -8.7920 -8.7920 -8.7852 -8.7852 -6.0994 -6.0994 -5.6734 -5.6734 -5.0688 -5.0688 -4.9359 -4.9359 -3.9548 -3.9548 -0.2892 -0.2892 -0.1547 -0.1547 1.5992 1.5992 2.1836 2.1836 2.7475 2.7475 3.3798 3.3798 3.6615 3.6615 3.9518 3.9518 4.3063 4.3063 4.5804 4.5804 4.7101 4.7101 5.0832 5.0832 5.2876 5.2876 7.0519 7.0519 7.4830 7.4830 7.6707 7.6707 7.9399 7.9399 9.0947 9.0947 9.1851 9.1851 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1530 0.0000 ( 7136 PWs) bands (ev): -9.3036 -9.3036 -9.2799 -9.2799 -9.2691 -9.2691 -9.2648 -9.2648 -8.8782 -8.8782 -8.8327 -8.8327 -8.8213 -8.8213 -8.7969 -8.7969 -8.7901 -8.7901 -8.7815 -8.7815 -6.7115 -6.7115 -5.2397 -5.2397 -4.8921 -4.8921 -4.6257 -4.6257 -3.7577 -3.7577 -0.3365 -0.3365 0.4251 0.4251 1.3018 1.3018 1.7534 1.7534 1.9900 1.9900 2.3238 2.3238 2.8476 2.8476 3.5044 3.5044 3.9162 3.9162 4.5635 4.5635 5.0081 5.0081 5.4371 5.4371 5.6882 5.6882 7.1655 7.1655 7.8031 7.8031 8.2054 8.2054 8.6386 8.6386 9.6138 9.6138 10.5639 10.5639 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1530 0.2931 ( 7136 PWs) bands (ev): -9.3031 -9.3031 -9.2800 -9.2800 -9.2691 -9.2691 -9.2640 -9.2640 -8.8778 -8.8778 -8.8327 -8.8327 -8.8202 -8.8202 -8.7969 -8.7969 -8.7904 -8.7904 -8.7818 -8.7818 -6.5028 -6.5028 -5.4081 -5.4081 -5.0162 -5.0162 -4.7160 -4.7160 -3.7601 -3.7601 -0.5476 -0.5476 0.1635 0.1635 1.6162 1.6162 1.9623 1.9623 2.6008 2.6008 2.7535 2.7535 2.9542 2.9542 3.5792 3.5792 4.1069 4.1069 4.5707 4.5707 4.9026 4.9026 5.2115 5.2115 5.2886 5.2886 7.2721 7.2721 7.7425 7.7425 8.0263 8.0263 8.4248 8.4248 9.3587 9.3587 10.0565 10.0565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1530-0.5862 ( 7144 PWs) bands (ev): -9.3027 -9.3027 -9.2800 -9.2800 -9.2691 -9.2691 -9.2633 -9.2633 -8.8775 -8.8775 -8.8326 -8.8326 -8.8191 -8.8191 -8.7969 -8.7969 -8.7905 -8.7905 -8.7821 -8.7821 -5.9691 -5.9691 -5.9430 -5.9430 -5.1277 -5.1277 -4.7966 -4.7966 -3.7307 -3.7307 -0.7102 -0.7102 0.0071 0.0071 2.0481 2.0481 2.1715 2.1715 2.5679 2.5679 3.0736 3.0736 3.7466 3.7466 3.9865 3.9865 4.0746 4.0746 4.4443 4.4443 4.6280 4.6280 4.8142 4.8142 5.2459 5.2459 7.1139 7.1139 7.3878 7.3878 8.0168 8.0168 8.6087 8.6087 9.0980 9.0980 9.9467 9.9470 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2556-0.2931 ( 7122 PWs) bands (ev): -9.2963 -9.2963 -9.2960 -9.2960 -9.2570 -9.2570 -9.2569 -9.2569 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8057 -8.8057 -8.7913 -8.7913 -8.7911 -8.7911 -6.2507 -6.2507 -5.6946 -5.6946 -4.9925 -4.9925 -4.7940 -4.7940 -3.8803 -3.8803 -0.2136 -0.2136 0.1011 0.1011 1.5842 1.5842 2.1225 2.1225 2.2627 2.2627 3.2413 3.2413 3.6577 3.6577 3.8513 3.8513 3.9890 3.9890 4.0870 4.0870 4.8009 4.8009 5.0046 5.0046 5.2755 5.2755 7.2822 7.2822 7.2841 7.2841 7.6159 7.6159 8.2790 8.2790 9.2977 9.2977 9.7106 9.7107 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2556 0.0000 ( 7131 PWs) bands (ev): -9.2965 -9.2965 -9.2958 -9.2958 -9.2573 -9.2573 -9.2567 -9.2567 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8056 -8.8056 -8.7915 -8.7915 -8.7909 -8.7909 -6.2932 -6.2932 -5.4774 -5.4774 -5.2292 -5.2292 -4.7919 -4.7919 -3.8136 -3.8136 -0.3218 -0.3218 0.2974 0.2974 1.6560 1.6560 1.7738 1.7738 2.6547 2.6547 2.9602 2.9602 3.2473 3.2473 3.8520 3.8520 4.0272 4.0272 4.4972 4.4972 4.7853 4.7853 4.9747 4.9747 5.4890 5.4890 7.0260 7.0260 7.5090 7.5090 7.9164 7.9164 8.0859 8.0859 9.3353 9.3353 9.5908 9.5908 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0252-0.1465 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2612 -9.2612 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2925 -6.2925 -5.6393 -5.6393 -5.1901 -5.1901 -4.6985 -4.6985 -3.6584 -3.6584 -0.2945 -0.2945 0.1535 0.1535 1.4929 1.4929 2.0560 2.0560 2.3012 2.3012 2.9550 2.9550 3.3684 3.3684 3.5477 3.5477 4.0816 4.0816 4.2607 4.2607 4.8568 4.8568 5.0738 5.0738 5.5666 5.5666 6.9869 6.9869 7.4923 7.4923 8.1751 8.1751 8.6089 8.6089 9.3621 9.3621 9.6111 9.6111 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0252-0.7327 ( 7144 PWs) bands (ev): -9.3004 -9.3004 -9.2884 -9.2884 -9.2609 -9.2609 -9.2603 -9.2603 -8.8745 -8.8745 -8.8324 -8.8324 -8.8234 -8.8234 -8.7972 -8.7972 -8.7920 -8.7920 -8.7852 -8.7852 -6.0994 -6.0994 -5.6734 -5.6734 -5.0688 -5.0688 -4.9359 -4.9359 -3.9548 -3.9548 -0.2892 -0.2892 -0.1547 -0.1547 1.5992 1.5992 2.1836 2.1836 2.7475 2.7475 3.3798 3.3798 3.6615 3.6615 3.9518 3.9518 4.3063 4.3063 4.5804 4.5804 4.7101 4.7101 5.0832 5.0832 5.2876 5.2876 7.0519 7.0519 7.4830 7.4830 7.6707 7.6707 7.9399 7.9399 9.0947 9.0947 9.1851 9.1851 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8171-0.5862 ( 7162 PWs) bands (ev): -9.3034 -9.3034 -9.2800 -9.2800 -9.2692 -9.2692 -9.2641 -9.2641 -8.8782 -8.8782 -8.8327 -8.8327 -8.8203 -8.8203 -8.7970 -8.7970 -8.7903 -8.7903 -8.7818 -8.7818 -6.1428 -6.1428 -6.0250 -6.0250 -4.9421 -4.9421 -4.7470 -4.7470 -3.4434 -3.4434 -0.5005 -0.5005 0.0918 0.0918 1.6677 1.6677 1.8703 1.8703 2.4244 2.4244 2.7194 2.7194 3.0953 3.0953 3.8041 3.8041 4.1345 4.1345 4.2678 4.2678 4.4978 4.4978 5.1817 5.1817 5.7912 5.7912 7.1653 7.1653 7.4629 7.4629 7.8940 7.8940 8.8499 8.8499 9.2877 9.2877 10.5135 10.5136 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8171-0.2931 ( 7144 PWs) bands (ev): -9.3027 -9.3027 -9.2800 -9.2800 -9.2691 -9.2691 -9.2633 -9.2633 -8.8775 -8.8775 -8.8326 -8.8326 -8.8191 -8.8191 -8.7969 -8.7969 -8.7905 -8.7905 -8.7821 -8.7821 -5.9691 -5.9691 -5.9430 -5.9430 -5.1277 -5.1277 -4.7966 -4.7966 -3.7307 -3.7307 -0.7102 -0.7102 0.0071 0.0071 2.0481 2.0481 2.1715 2.1715 2.5679 2.5679 3.0736 3.0736 3.7466 3.7466 3.9865 3.9865 4.0746 4.0746 4.4443 4.4443 4.6280 4.6280 4.8142 4.8142 5.2459 5.2459 7.1139 7.1139 7.3878 7.3878 8.0168 8.0168 8.6087 8.6087 9.0980 9.0980 9.9467 9.9468 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8171-1.1724 ( 7134 PWs) bands (ev): -9.3020 -9.3020 -9.2800 -9.2800 -9.2690 -9.2690 -9.2626 -9.2626 -8.8768 -8.8768 -8.8326 -8.8326 -8.8181 -8.8181 -8.7967 -8.7967 -8.7907 -8.7907 -8.7824 -8.7824 -5.9247 -5.9247 -5.5519 -5.5519 -5.1892 -5.1892 -5.1784 -5.1784 -3.9855 -3.9855 -0.8721 -0.8721 0.0977 0.0977 2.1883 2.1883 2.1961 2.1961 2.9334 2.9334 3.6124 3.6124 4.0392 4.0392 4.0650 4.0650 4.3075 4.3075 4.4971 4.4971 4.5866 4.5866 4.8234 4.8234 5.3967 5.3967 6.8320 6.8320 7.0703 7.0703 7.4767 7.4767 8.6490 8.6490 9.2000 9.2000 9.7497 9.7498 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2808 0.1465 ( 7112 PWs) bands (ev): -9.3017 -9.3017 -9.2879 -9.2879 -9.2619 -9.2619 -9.2607 -9.2607 -8.8752 -8.8752 -8.8337 -8.8337 -8.8234 -8.8234 -8.7981 -8.7981 -8.7916 -8.7916 -8.7843 -8.7843 -6.7000 -6.7000 -5.1127 -5.1127 -4.8932 -4.8932 -4.6499 -4.6499 -4.0009 -4.0009 -0.3622 -0.3622 0.5036 0.5036 1.3493 1.3493 1.5490 1.5490 2.3017 2.3017 2.7213 2.7213 2.8774 2.8774 3.6917 3.6917 3.9379 3.9379 4.3732 4.3732 4.8642 4.8642 5.1353 5.1353 5.5794 5.5794 7.2929 7.2929 7.5841 7.5841 8.1419 8.1419 8.9677 8.9677 9.6824 9.6824 10.0273 10.0273 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2808 0.4396 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2611 -9.2611 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2957 -6.2957 -5.6434 -5.6434 -5.0960 -5.0960 -4.8313 -4.8313 -3.5924 -3.5924 -0.3523 -0.3523 0.1181 0.1181 1.6844 1.6844 1.8407 1.8407 2.5456 2.5456 2.8657 2.8657 3.2287 3.2287 3.8111 3.8111 4.0360 4.0360 4.2994 4.2994 4.7577 4.7577 5.0224 5.0224 5.3266 5.3266 7.1736 7.1736 7.6063 7.6063 8.0488 8.0488 8.8091 8.8091 9.1326 9.1326 9.6629 9.6629 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5615-0.2931 ( 7122 PWs) bands (ev): -9.2963 -9.2963 -9.2960 -9.2960 -9.2570 -9.2570 -9.2569 -9.2569 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8057 -8.8057 -8.7913 -8.7913 -8.7911 -8.7911 -6.2507 -6.2507 -5.6946 -5.6946 -4.9925 -4.9925 -4.7940 -4.7940 -3.8803 -3.8803 -0.2136 -0.2136 0.1011 0.1011 1.5842 1.5842 2.1225 2.1225 2.2627 2.2627 3.2413 3.2413 3.6577 3.6577 3.8513 3.8513 3.9890 3.9890 4.0870 4.0870 4.8009 4.8009 5.0046 5.0046 5.2755 5.2755 7.2822 7.2822 7.2841 7.2841 7.6159 7.6159 8.2790 8.2790 9.2977 9.2977 9.7106 9.7106 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1278 0.1465 ( 7112 PWs) bands (ev): -9.3017 -9.3017 -9.2879 -9.2879 -9.2619 -9.2619 -9.2607 -9.2607 -8.8752 -8.8752 -8.8337 -8.8337 -8.8234 -8.8234 -8.7981 -8.7981 -8.7916 -8.7916 -8.7843 -8.7843 -6.7000 -6.7000 -5.1127 -5.1127 -4.8932 -4.8932 -4.6499 -4.6499 -4.0009 -4.0009 -0.3622 -0.3622 0.5036 0.5036 1.3493 1.3493 1.5490 1.5490 2.3017 2.3017 2.7213 2.7213 2.8774 2.8774 3.6917 3.6917 3.9379 3.9379 4.3732 4.3732 4.8642 4.8642 5.1353 5.1353 5.5794 5.5794 7.2929 7.2929 7.5841 7.5841 8.1419 8.1419 8.9677 8.9677 9.6824 9.6824 10.0273 10.0274 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1278 0.4396 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2612 -9.2612 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2925 -6.2925 -5.6393 -5.6393 -5.1901 -5.1901 -4.6985 -4.6985 -3.6584 -3.6584 -0.2945 -0.2945 0.1535 0.1535 1.4929 1.4929 2.0560 2.0560 2.3012 2.3012 2.9550 2.9550 3.3684 3.3684 3.5477 3.5477 4.0816 4.0816 4.2607 4.2607 4.8568 4.8568 5.0738 5.0738 5.5666 5.5666 6.9869 6.9869 7.4923 7.4923 8.1751 8.1751 8.6089 8.6089 9.3621 9.3621 9.6111 9.6111 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4085 0.2931 ( 7131 PWs) bands (ev): -9.2965 -9.2965 -9.2958 -9.2958 -9.2573 -9.2573 -9.2567 -9.2567 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8056 -8.8056 -8.7915 -8.7915 -8.7909 -8.7909 -6.2932 -6.2932 -5.4774 -5.4774 -5.2293 -5.2293 -4.7919 -4.7919 -3.8136 -3.8136 -0.3218 -0.3218 0.2974 0.2974 1.6560 1.6560 1.7738 1.7738 2.6547 2.6547 2.9602 2.9602 3.2473 3.2473 3.8520 3.8520 4.0272 4.0272 4.4972 4.4972 4.7853 4.7853 4.9747 4.9747 5.4890 5.4890 7.0260 7.0260 7.5090 7.5090 7.9164 7.9164 8.0859 8.0859 9.3353 9.3353 9.5908 9.5908 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4337-0.1465 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2612 -9.2612 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2925 -6.2925 -5.6393 -5.6393 -5.1901 -5.1901 -4.6985 -4.6985 -3.6584 -3.6584 -0.2945 -0.2945 0.1535 0.1535 1.4929 1.4929 2.0560 2.0560 2.3012 2.3012 2.9550 2.9550 3.3684 3.3684 3.5477 3.5477 4.0816 4.0816 4.2607 4.2607 4.8568 4.8568 5.0738 5.0738 5.5666 5.5666 6.9869 6.9869 7.4923 7.4923 8.1751 8.1751 8.6089 8.6089 9.3621 9.3621 9.6111 9.6111 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4337-0.7327 ( 7144 PWs) bands (ev): -9.3004 -9.3004 -9.2884 -9.2884 -9.2609 -9.2609 -9.2603 -9.2603 -8.8745 -8.8745 -8.8324 -8.8324 -8.8234 -8.8234 -8.7972 -8.7972 -8.7920 -8.7920 -8.7852 -8.7852 -6.0994 -6.0994 -5.6734 -5.6734 -5.0688 -5.0688 -4.9359 -4.9359 -3.9548 -3.9548 -0.2892 -0.2892 -0.1547 -0.1547 1.5992 1.5992 2.1836 2.1836 2.7475 2.7475 3.3798 3.3798 3.6615 3.6615 3.9518 3.9518 4.3063 4.3063 4.5804 4.5804 4.7101 4.7101 5.0832 5.0832 5.2876 5.2876 7.0519 7.0519 7.4830 7.4830 7.6707 7.6707 7.9399 7.9399 9.0947 9.0947 9.1851 9.1851 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1530 0.2931 ( 7136 PWs) bands (ev): -9.3031 -9.3031 -9.2800 -9.2800 -9.2691 -9.2691 -9.2640 -9.2640 -8.8778 -8.8778 -8.8327 -8.8327 -8.8202 -8.8202 -8.7969 -8.7969 -8.7904 -8.7904 -8.7818 -8.7818 -6.5028 -6.5028 -5.4081 -5.4081 -5.0162 -5.0162 -4.7160 -4.7160 -3.7601 -3.7601 -0.5476 -0.5476 0.1635 0.1635 1.6162 1.6162 1.9623 1.9623 2.6008 2.6008 2.7535 2.7535 2.9542 2.9542 3.5792 3.5792 4.1069 4.1069 4.5707 4.5707 4.9026 4.9026 5.2115 5.2115 5.2886 5.2886 7.2721 7.2721 7.7425 7.7425 8.0263 8.0263 8.4248 8.4248 9.3587 9.3588 10.0565 10.0565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000 0.2556-0.2931 ( 7122 PWs) bands (ev): -9.2963 -9.2963 -9.2960 -9.2960 -9.2570 -9.2570 -9.2569 -9.2569 -8.8591 -8.8591 -8.8586 -8.8586 -8.8057 -8.8057 -8.8057 -8.8057 -8.7913 -8.7913 -8.7911 -8.7911 -6.2507 -6.2507 -5.6946 -5.6946 -4.9925 -4.9925 -4.7940 -4.7940 -3.8803 -3.8803 -0.2136 -0.2136 0.1011 0.1011 1.5842 1.5842 2.1225 2.1225 2.2627 2.2627 3.2413 3.2413 3.6577 3.6577 3.8513 3.8513 3.9890 3.9890 4.0870 4.0870 4.8009 4.8009 5.0046 5.0046 5.2755 5.2755 7.2822 7.2822 7.2841 7.2841 7.6159 7.6159 8.2790 8.2790 9.2977 9.2977 9.7106 9.7106 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0252-0.1465 ( 7143 PWs) bands (ev): -9.3013 -9.3013 -9.2882 -9.2882 -9.2611 -9.2611 -9.2608 -9.2608 -8.8751 -8.8751 -8.8332 -8.8332 -8.8234 -8.8234 -8.7977 -8.7977 -8.7918 -8.7918 -8.7847 -8.7847 -6.2957 -6.2957 -5.6434 -5.6434 -5.0960 -5.0960 -4.8313 -4.8313 -3.5924 -3.5924 -0.3523 -0.3523 0.1181 0.1181 1.6844 1.6844 1.8407 1.8407 2.5456 2.5456 2.8657 2.8657 3.2287 3.2287 3.8111 3.8111 4.0360 4.0360 4.2994 4.2994 4.7577 4.7577 5.0224 5.0224 5.3266 5.3266 7.1736 7.1736 7.6063 7.6063 8.0488 8.0488 8.8091 8.8091 9.1326 9.1326 9.6629 9.6629 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0252-0.7327 ( 7144 PWs) bands (ev): -9.3004 -9.3004 -9.2884 -9.2884 -9.2609 -9.2609 -9.2603 -9.2603 -8.8745 -8.8745 -8.8324 -8.8324 -8.8234 -8.8234 -8.7972 -8.7972 -8.7920 -8.7920 -8.7852 -8.7852 -6.0994 -6.0994 -5.6734 -5.6734 -5.0688 -5.0688 -4.9359 -4.9359 -3.9548 -3.9548 -0.2892 -0.2892 -0.1547 -0.1547 1.5992 1.5992 2.1836 2.1836 2.7475 2.7475 3.3798 3.3798 3.6615 3.6615 3.9518 3.9518 4.3063 4.3063 4.5804 4.5804 4.7101 4.7101 5.0832 5.0832 5.2876 5.2876 7.0519 7.0519 7.4830 7.4830 7.6707 7.6707 7.9399 7.9399 9.0947 9.0947 9.1851 9.1851 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3116 ev ! total energy = -484.87391841 Ry Harris-Foulkes estimate = -484.87391841 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -287.88208003 Ry hartree contribution = 184.04762826 Ry xc contribution = -169.99161346 Ry ewald contribution = -211.04785318 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ga2Te5.save init_run : 11.16s CPU 20.98s WALL ( 1 calls) electrons : 255.47s CPU 260.65s WALL ( 1 calls) Called by init_run: wfcinit : 6.67s CPU 7.88s WALL ( 1 calls) potinit : 0.40s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 216.14s CPU 219.83s WALL ( 11 calls) sum_band : 33.39s CPU 33.89s WALL ( 11 calls) v_of_rho : 0.30s CPU 1.20s WALL ( 11 calls) v_h : 0.05s CPU 0.06s WALL ( 11 calls) v_xc : 0.24s CPU 0.81s WALL ( 11 calls) newd : 5.61s CPU 5.79s WALL ( 11 calls) mix_rho : 0.65s CPU 1.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.56s WALL ( 828 calls) cegterg : 205.77s CPU 209.24s WALL ( 396 calls) Called by sum_band: sum_band:bec : 3.66s CPU 3.73s WALL ( 396 calls) addusdens : 1.76s CPU 1.76s WALL ( 11 calls) Called by *egterg: h_psi : 130.86s CPU 132.75s WALL ( 1596 calls) s_psi : 15.53s CPU 15.56s WALL ( 1596 calls) g_psi : 0.18s CPU 0.19s WALL ( 1164 calls) cdiaghg : 36.55s CPU 36.30s WALL ( 1524 calls) cegterg:over : 12.84s CPU 12.60s WALL ( 1164 calls) cegterg:upda : 3.16s CPU 3.53s WALL ( 1164 calls) cegterg:last : 1.62s CPU 1.75s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 102.43s CPU 103.42s WALL ( 1596 calls) h_psi:vnl : 28.29s CPU 29.08s WALL ( 1596 calls) add_vuspsi : 11.85s CPU 12.31s WALL ( 1596 calls) General routines calbec : 22.47s CPU 22.73s WALL ( 1992 calls) fft : 0.56s CPU 1.61s WALL ( 335 calls) ffts : 0.10s CPU 0.10s WALL ( 88 calls) fftw : 115.80s CPU 116.47s WALL ( 337540 calls) interpolate : 0.20s CPU 0.20s WALL ( 88 calls) Parallel routines fft_scatter : 66.39s CPU 66.28s WALL ( 337963 calls) PWSCF : 4m37.96s CPU 5m23.25s WALL This run was terminated on: 21:11:19 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=