Program PWSCF v.5.1.1 starts on 16Jul2015 at 17: 3:50 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Co.rel-pbe-n-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 39 30 8 1413 956 150 Max 40 31 9 1418 970 157 Sum 1253 963 281 45303 30813 4911 bravais-lattice index = 14 lattice parameter (alat) = 6.5936 a.u. unit-cell volume = 730.4861 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.593632 celldm(2)= 1.515161 celldm(3)= 1.681818 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.515161 0.000000 ) a(3) = ( 0.000000 0.000000 1.681818 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.659996 -0.000000 ) b(3) = ( 0.000000 0.000000 0.594595 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 2 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 As 5.00 74.92160 As( 1.00) Co 9.00 58.93320 Co( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7575805 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8409091 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7575805 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8409091 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1486486), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2972973), wk = 0.0089286 k( 4) = ( 0.0000000 0.1649990 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1649990 0.1486486), wk = 0.0357143 k( 6) = ( 0.0000000 0.1649990 -0.2972973), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3299979 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3299979 0.1486486), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3299979 -0.2972973), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1486486), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2972973), wk = 0.0178571 k( 13) = ( 0.1428571 0.1649990 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1649990 0.1486486), wk = 0.0714286 k( 15) = ( 0.1428571 0.1649990 -0.2972973), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3299979 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3299979 0.1486486), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3299979 -0.2972973), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1486486), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2972973), wk = 0.0178571 k( 22) = ( 0.2857143 0.1649990 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1649990 0.1486486), wk = 0.0714286 k( 24) = ( 0.2857143 0.1649990 -0.2972973), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3299979 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3299979 0.1486486), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3299979 -0.2972973), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1486486), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2972973), wk = 0.0178571 k( 31) = ( 0.4285714 0.1649990 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1649990 0.1486486), wk = 0.0714286 k( 33) = ( 0.4285714 0.1649990 -0.2972973), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3299979 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3299979 0.1486486), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3299979 -0.2972973), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 45303 G-vectors FFT dimensions: ( 36, 50, 60) Smooth grid: 30813 G-vectors FFT dimensions: ( 30, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 250, 68) NL pseudopotentials 0.37 Mb ( 125, 192) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1417) G-vector shells 0.01 Mb ( 728) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 250, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 55.99796, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -385.61240676 Ry Harris-Foulkes estimate = -386.79827595 Ry estimated scf accuracy < 2.50250403 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.5 secs total energy = -386.06414697 Ry Harris-Foulkes estimate = -387.11521439 Ry estimated scf accuracy < 4.83998829 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 2.1 total cpu time spent up to now is 25.0 secs total energy = -386.50688176 Ry Harris-Foulkes estimate = -386.52522552 Ry estimated scf accuracy < 0.15888809 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.2 total cpu time spent up to now is 32.2 secs total energy = -386.51020887 Ry Harris-Foulkes estimate = -386.53742980 Ry estimated scf accuracy < 0.22469371 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.8 secs total energy = -386.51706973 Ry Harris-Foulkes estimate = -386.52992871 Ry estimated scf accuracy < 0.05299800 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 44.8 secs total energy = -386.52291858 Ry Harris-Foulkes estimate = -386.52428987 Ry estimated scf accuracy < 0.02650598 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 1.7 total cpu time spent up to now is 50.4 secs total energy = -386.52394706 Ry Harris-Foulkes estimate = -386.52457245 Ry estimated scf accuracy < 0.00519746 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 1.4 total cpu time spent up to now is 55.8 secs total energy = -386.52385629 Ry Harris-Foulkes estimate = -386.52422115 Ry estimated scf accuracy < 0.00188251 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 3.4 total cpu time spent up to now is 62.2 secs total energy = -386.52404639 Ry Harris-Foulkes estimate = -386.52409270 Ry estimated scf accuracy < 0.00075012 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.8 total cpu time spent up to now is 68.3 secs total energy = -386.52409958 Ry Harris-Foulkes estimate = -386.52410868 Ry estimated scf accuracy < 0.00006047 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 4.1 total cpu time spent up to now is 77.6 secs total energy = -386.52411520 Ry Harris-Foulkes estimate = -386.52412591 Ry estimated scf accuracy < 0.00006646 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.5 total cpu time spent up to now is 83.1 secs total energy = -386.52412009 Ry Harris-Foulkes estimate = -386.52412054 Ry estimated scf accuracy < 0.00000699 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.2 total cpu time spent up to now is 90.0 secs total energy = -386.52412015 Ry Harris-Foulkes estimate = -386.52412117 Ry estimated scf accuracy < 0.00000580 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 95.3 secs total energy = -386.52412055 Ry Harris-Foulkes estimate = -386.52412058 Ry estimated scf accuracy < 0.00000030 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 3.2 total cpu time spent up to now is 102.9 secs total energy = -386.52412063 Ry Harris-Foulkes estimate = -386.52412064 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 1.3 total cpu time spent up to now is 108.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3821 PWs) bands (ev): -2.4912 -2.4912 0.1524 0.1524 1.1127 1.1127 1.2550 1.2550 5.1172 5.1172 5.4360 5.4360 7.6448 7.6448 7.8724 7.8724 8.0592 8.0592 8.3987 8.3987 8.5611 8.5611 8.9567 8.9567 9.1240 9.1240 9.5780 9.5780 9.6163 9.6163 10.1472 10.1472 10.4462 10.4462 10.4771 10.4771 10.6646 10.6646 10.6998 10.6998 10.7782 10.7782 10.9325 10.9325 10.9793 10.9793 11.0265 11.0265 11.1605 11.1605 11.3635 11.3635 11.5114 11.5114 12.2641 12.2641 12.7512 12.7512 13.3332 13.3332 14.0549 14.0549 14.6350 14.6350 15.0018 15.0018 15.1960 15.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 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 0.1486 ( 3846 PWs) bands (ev): -2.2561 -2.2559 -0.5939 -0.5933 1.3370 1.3371 1.4530 1.4536 5.0165 5.0166 6.3769 6.3790 6.7683 6.7696 7.8226 7.8355 8.2739 8.2957 8.4446 8.4658 8.5958 8.6074 9.1667 9.1755 9.2562 9.2790 9.5745 9.5824 9.6442 9.6534 9.8766 9.9017 10.1755 10.1849 10.2611 10.2964 10.4634 10.5208 10.6254 10.7063 10.7758 10.8354 10.9541 10.9715 11.0646 11.0963 11.1294 11.1761 11.2969 11.2997 11.3869 11.3885 11.6786 11.6924 12.3067 12.3081 12.9096 12.9218 13.1435 13.1445 13.5150 13.5421 14.1546 14.1809 15.0268 15.0368 15.2238 15.2319 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 0.9710 0.9680 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 0.0000-0.2973 ( 3800 PWs) bands (ev): -1.5810 -1.5810 -1.5806 -1.5806 1.4996 1.4996 1.5000 1.5000 5.6163 5.6163 5.6166 5.6166 7.7233 7.7233 7.7294 7.7294 8.4299 8.4299 8.4350 8.4350 8.7313 8.7313 8.7487 8.7487 9.4945 9.4945 9.5035 9.5035 9.6953 9.6953 9.7075 9.7075 9.9448 9.9448 9.9548 9.9548 10.3856 10.3856 10.4364 10.4364 10.9162 10.9162 10.9256 10.9256 11.1930 11.1930 11.2358 11.2358 11.2593 11.2593 11.3023 11.3023 12.5053 12.5053 12.5204 12.5204 12.5864 12.5864 12.6073 12.6073 13.5159 13.5159 13.5332 13.5332 15.3421 15.3421 15.3542 15.3542 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3812 PWs) bands (ev): -2.1982 -2.1980 -0.2785 -0.2782 0.9731 0.9736 1.1245 1.1250 5.2136 5.2139 6.2006 6.2027 6.4294 6.4325 8.3675 8.3687 8.3813 8.4138 8.6783 8.6900 8.9183 8.9199 8.9418 8.9552 9.0392 9.0900 9.4992 9.5088 9.7719 9.7983 10.0896 10.1017 10.1134 10.1428 10.3032 10.3482 10.5717 10.5764 10.6234 10.6365 10.7628 10.7631 10.8273 10.8381 11.1028 11.1029 11.1880 11.1958 11.3287 11.3288 11.5515 11.5527 11.7293 11.7373 12.2121 12.2169 13.0269 13.0378 13.8060 13.8755 13.9893 14.0016 14.3985 14.4702 14.5424 14.5907 14.6266 14.6774 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 0.1650 0.1486 ( 3845 PWs) bands (ev): -1.9742 -1.9739 -0.5654 -0.5651 0.6377 0.6380 1.2434 1.2438 5.5924 5.5942 6.4567 6.4607 6.7116 6.7130 8.1513 8.1608 8.4349 8.4401 8.6617 8.6794 8.8281 8.8468 9.0018 9.0051 9.2020 9.2320 9.4528 9.4702 9.6979 9.7050 9.9353 9.9388 9.9666 9.9966 10.2514 10.2853 10.4074 10.4306 10.6041 10.6451 10.6936 10.7212 10.8066 10.8212 11.0816 11.0849 11.2176 11.2339 11.2624 11.2830 11.4949 11.4985 12.1799 12.1944 12.2686 12.2730 12.8674 12.8686 13.6795 13.7977 13.8697 13.9274 14.0062 14.0562 14.6182 14.6208 14.8541 14.8900 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 0.9982 0.9975 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 0.1650-0.2973 ( 3850 PWs) bands (ev): -1.3485 -1.3485 -1.3481 -1.3481 0.8835 0.8835 0.8837 0.8837 6.2509 6.2509 6.2536 6.2536 7.6205 7.6205 7.6286 7.6286 8.5630 8.5630 8.5822 8.5822 8.9019 8.9019 8.9299 8.9299 9.3332 9.3332 9.3477 9.3477 9.5788 9.5788 9.6049 9.6049 10.0889 10.0889 10.1138 10.1138 10.4046 10.4046 10.4320 10.4320 10.7511 10.7511 10.7661 10.7661 11.1293 11.1293 11.1415 11.1415 11.4265 11.4265 11.4312 11.4312 12.4827 12.4827 12.4858 12.4858 13.0220 13.0220 13.0388 13.0388 13.4933 13.4933 13.5097 13.5097 15.0866 15.0866 15.1079 15.1079 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 0.0001 0.0001 0.0001 0.0001 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 = 0.0000-0.3300 0.0000 ( 3850 PWs) bands (ev): -1.3676 -1.3676 -1.3672 -1.3672 1.0467 1.0467 1.0474 1.0474 5.3385 5.3385 5.3388 5.3388 8.1791 8.1791 8.2207 8.2207 8.5995 8.5995 8.6440 8.6440 8.9746 8.9746 8.9832 8.9832 9.4440 9.4440 9.4460 9.4460 9.5031 9.5031 9.5100 9.5100 10.2768 10.2768 10.2857 10.2857 10.5699 10.5699 10.5778 10.5778 10.6772 10.6772 10.6795 10.6795 11.2501 11.2501 11.2530 11.2530 11.3779 11.3779 11.3794 11.3794 12.3788 12.3788 12.3973 12.3973 13.0485 13.0485 13.0717 13.0717 14.0296 14.0296 14.0447 14.0447 15.1216 15.1216 15.1313 15.1313 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 0.1435 0.1435 0.0413 0.0413 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 = 0.0000-0.3300 0.1486 ( 3856 PWs) bands (ev): -1.2060 -1.2060 -1.2057 -1.2057 0.6416 0.6416 0.6422 0.6422 5.9675 5.9675 5.9682 5.9682 8.0475 8.0475 8.0705 8.0705 8.6207 8.6207 8.6417 8.6417 8.8039 8.8039 8.8145 8.8145 9.4115 9.4115 9.4334 9.4334 9.6044 9.6044 9.6251 9.6251 10.2056 10.2056 10.2207 10.2207 10.5319 10.5319 10.5471 10.5471 10.6984 10.6984 10.7106 10.7106 11.1167 11.1167 11.1216 11.1216 11.4268 11.4268 11.4311 11.4311 12.5969 12.5969 12.6165 12.6165 13.3568 13.3568 13.3844 13.3844 13.6213 13.6213 13.6381 13.6381 14.7477 14.7477 14.8086 14.8086 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3300-0.2973 ( 3868 PWs) bands (ev): -0.9709 -0.9709 -0.9709 -0.9709 0.2027 0.2027 0.2027 0.2027 6.9846 6.9846 6.9846 6.9846 7.3984 7.3984 7.3984 7.3984 8.6332 8.6332 8.6332 8.6332 8.7259 8.7259 8.7259 8.7259 9.4466 9.4466 9.4466 9.4466 9.7072 9.7072 9.7072 9.7072 10.1617 10.1617 10.1617 10.1617 10.5183 10.5183 10.5183 10.5183 10.7072 10.7072 10.7072 10.7072 10.9976 10.9976 10.9976 10.9976 11.5557 11.5557 11.5557 11.5557 12.7142 12.7142 12.7142 12.7142 13.4424 13.4424 13.4424 13.4424 14.0205 14.0205 14.0205 14.0205 14.0970 14.0970 14.0970 14.0970 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3828 PWs) bands (ev): -2.2667 -2.2667 0.2979 0.2979 1.1777 1.1777 1.3238 1.3238 5.3279 5.3279 5.5222 5.5222 7.4244 7.4244 7.8373 7.8373 7.8805 7.8805 8.2016 8.2016 8.3000 8.3000 8.7956 8.7956 8.8335 8.8335 9.4782 9.4782 9.8962 9.8962 9.9272 9.9272 10.2019 10.2019 10.3791 10.3791 10.4243 10.4243 10.6942 10.6942 10.7527 10.7527 11.0402 11.0402 11.1188 11.1188 11.1985 11.1985 11.2892 11.2892 11.3436 11.3436 11.5162 11.5162 12.2780 12.2780 13.0737 13.0737 13.0997 13.0997 13.2147 13.2147 13.6308 13.6308 14.7816 14.7816 15.1682 15.1682 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 0.9964 0.9964 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 = 0.1429-0.0000 0.1486 ( 3838 PWs) bands (ev): -2.0354 -2.0352 -0.4145 -0.4139 1.3938 1.3940 1.4790 1.4797 5.2302 5.2302 6.5153 6.5187 6.9703 6.9719 7.3968 7.4058 7.9941 8.0016 8.0616 8.0682 8.4048 8.4104 8.9633 8.9688 9.0470 9.0537 9.2771 9.2832 9.7270 9.7363 9.9264 9.9400 10.0175 10.0295 10.1290 10.1292 10.5560 10.5794 10.6331 10.6511 10.8758 10.8831 11.0682 11.0692 11.1406 11.1485 11.2284 11.2317 11.3113 11.3210 11.4135 11.4222 11.5911 11.5967 12.3086 12.3097 12.7161 12.7263 13.1648 13.1699 13.3920 13.3969 13.9381 13.9466 14.7911 14.7944 14.9002 14.9007 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 0.9668 0.9643 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 = 0.1429-0.0000-0.2973 ( 3840 PWs) bands (ev): -1.3735 -1.3733 -1.3731 -1.3729 1.5272 1.5278 1.5287 1.5291 5.8466 5.8468 5.8552 5.8554 7.5736 7.5854 7.5909 7.5993 8.1342 8.1481 8.1502 8.1696 8.3352 8.3360 8.3361 8.3384 9.2345 9.2390 9.2554 9.2576 9.6985 9.7105 9.7153 9.7193 9.8728 9.8789 9.8829 9.8918 10.5487 10.5905 10.6049 10.6314 10.9426 10.9549 10.9640 10.9797 11.2262 11.2445 11.2554 11.2603 11.3065 11.3237 11.3244 11.3295 12.1615 12.1689 12.2076 12.2140 12.5161 12.5172 12.5246 12.5260 14.2616 14.2829 14.2862 14.3032 14.5820 14.6076 14.6681 14.6810 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 = 0.1429 0.1650-0.0000 ( 3827 PWs) bands (ev): -1.9793 -1.9791 -0.1148 -0.1145 1.0669 1.0674 1.1873 1.1879 5.4001 5.4007 6.2828 6.2857 6.5073 6.5100 7.6599 7.6711 8.2102 8.2135 8.5681 8.5757 8.6171 8.6292 8.8725 8.8728 8.9507 8.9575 9.4496 9.4539 9.6419 9.6507 9.8438 9.8580 10.2767 10.2955 10.3229 10.3431 10.3906 10.3999 10.5660 10.5678 10.7527 10.7575 10.9255 10.9295 11.0789 11.0806 11.2298 11.2337 11.4398 11.4537 11.5270 11.5353 11.5536 11.5562 12.2264 12.2295 13.0411 13.0457 13.3530 13.3966 13.6352 13.6468 14.0398 14.0489 14.2119 14.2274 14.3903 14.4122 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 0.9999 0.9999 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 = 0.1429 0.1650 0.1486 ( 3840 PWs) bands (ev): -1.7596 -1.7593 -0.3910 -0.3907 0.7595 0.7598 1.2967 1.2972 5.7711 5.7733 6.4584 6.4617 6.6586 6.6596 7.8203 7.8251 8.1860 8.1887 8.3375 8.3421 8.6508 8.6640 8.8799 8.8889 8.9507 8.9674 9.3150 9.3246 9.5062 9.5166 9.9534 9.9600 10.1191 10.1456 10.2707 10.2845 10.4498 10.4625 10.5612 10.5790 10.6914 10.6975 10.9003 10.9053 11.1151 11.1268 11.2107 11.2236 11.3576 11.3605 11.5041 11.5082 11.8581 11.8682 12.2855 12.2891 12.8895 12.8949 12.9984 13.0116 13.5591 13.5702 13.8801 13.8857 14.3260 14.3297 14.8761 14.8884 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 0.9938 0.9919 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 = 0.1429 0.1650-0.2973 ( 3860 PWs) bands (ev): -1.1485 -1.1485 -1.1479 -1.1475 0.9793 0.9803 0.9806 0.9812 6.2545 6.2615 6.2757 6.2782 7.5400 7.5410 7.5855 7.5856 8.0240 8.0518 8.0692 8.0874 8.6830 8.7059 8.7610 8.7809 9.2905 9.2957 9.3089 9.3150 9.4984 9.5041 9.5881 9.5958 10.1401 10.1518 10.1828 10.1998 10.4163 10.4349 10.4516 10.4686 10.7954 10.8119 10.8373 10.8597 11.1734 11.1829 11.1858 11.2007 11.4375 11.4425 11.4614 11.4667 12.2816 12.2936 12.3147 12.3263 12.5713 12.5933 12.6198 12.6359 13.6097 13.6308 13.6314 13.6392 14.3678 14.3979 14.4192 14.4354 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 0.9953 0.9888 0.9493 0.8886 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 = 0.1429-0.3300 0.0000 ( 3844 PWs) bands (ev): -1.1682 -1.1676 -1.1675 -1.1673 1.1201 1.1213 1.1256 1.1259 5.5426 5.5428 5.5483 5.5483 7.8589 7.8736 7.8975 7.9169 8.0520 8.0737 8.0818 8.1083 8.9529 8.9542 8.9613 8.9628 9.2632 9.2770 9.2772 9.2873 9.5374 9.5423 9.5535 9.5544 10.3223 10.3275 10.3425 10.3444 10.4023 10.4123 10.4176 10.4245 10.7499 10.7553 10.7553 10.7583 11.2365 11.2384 11.2974 11.3022 11.4193 11.4281 11.4571 11.4575 12.0904 12.0940 12.1053 12.1124 12.7192 12.7312 12.7415 12.7546 14.1876 14.1938 14.2074 14.2132 14.5863 14.5963 14.6495 14.6497 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 = 0.1429-0.3300 0.1486 ( 3848 PWs) bands (ev): -1.0120 -1.0117 -1.0113 -1.0110 0.7556 0.7566 0.7589 0.7595 6.0330 6.0363 6.0429 6.0453 7.6386 7.6397 7.6934 7.6984 8.1655 8.2088 8.2353 8.2819 8.8810 8.8813 8.9195 8.9267 9.1541 9.1623 9.3292 9.3306 9.6177 9.6328 9.6798 9.7072 10.2814 10.2965 10.3270 10.3450 10.3788 10.3860 10.4053 10.4067 10.7042 10.7127 10.7343 10.7439 11.1553 11.1589 11.1907 11.1957 11.4335 11.4456 11.4611 11.4800 12.3288 12.3492 12.3512 12.3712 12.7427 12.7709 12.8487 12.8742 13.4541 13.4558 13.5559 13.5652 14.6644 14.6976 14.7140 14.7359 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 0.8686 0.5972 0.5610 0.2275 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 = 0.1429-0.3300-0.2973 ( 3856 PWs) bands (ev): -0.7865 -0.7865 -0.7856 -0.7856 0.3516 0.3516 0.3520 0.3520 6.8962 6.8962 6.9198 6.9198 6.9849 6.9849 6.9966 6.9966 8.5000 8.5000 8.6263 8.6263 8.6684 8.6684 8.6876 8.6876 9.1222 9.1222 9.3561 9.3561 9.8144 9.8144 9.8501 9.8501 10.2351 10.2351 10.2869 10.2869 10.4582 10.4582 10.4770 10.4770 10.5525 10.5525 10.5967 10.5967 11.0824 11.0824 11.1021 11.1021 11.6000 11.6000 11.6308 11.6308 12.6084 12.6084 12.6878 12.6878 12.7614 12.7614 12.7872 12.7872 12.9617 12.9617 12.9657 12.9657 14.6604 14.6604 14.6992 14.6992 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3850 PWs) bands (ev): -1.6142 -1.6142 0.6904 0.6904 1.1393 1.1393 1.4634 1.4634 5.5280 5.5280 5.8329 5.8329 6.9280 6.9280 7.2250 7.2250 7.2929 7.2929 8.2508 8.2508 8.3562 8.3562 8.5123 8.5123 8.8296 8.8296 9.1827 9.1827 9.4800 9.4800 9.6310 9.6310 9.9579 9.9579 10.2806 10.2806 10.5129 10.5129 10.5895 10.5895 10.8895 10.8895 11.0393 11.0393 11.0973 11.0973 11.1557 11.1557 11.2568 11.2568 11.4879 11.4879 11.5500 11.5500 12.2738 12.2738 12.4301 12.4301 12.7441 12.7441 12.8815 12.8815 13.4478 13.4478 13.5752 13.5752 14.9560 14.9560 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 0.9974 0.9974 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1486 ( 3859 PWs) bands (ev): -1.3964 -1.3962 0.0742 0.0749 1.3784 1.3794 1.4826 1.4828 5.7674 5.7681 6.0545 6.0549 6.8463 6.8470 7.0844 7.0855 7.5537 7.5537 7.7318 7.7366 8.2617 8.2697 8.6273 8.6324 8.9548 8.9695 9.1165 9.1209 9.5236 9.5289 9.6252 9.6299 9.8082 9.8119 10.1362 10.1367 10.5492 10.5504 10.7676 10.7800 10.9012 10.9037 10.9864 11.0010 11.1670 11.1771 11.1958 11.1962 11.3451 11.3543 11.4279 11.4288 11.5491 11.5512 12.0585 12.0624 12.2684 12.2699 12.9817 12.9896 13.3640 13.3654 13.5679 13.5680 13.9922 13.9930 14.0093 14.0128 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 0.9982 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2973 ( 3866 PWs) bands (ev): -0.7822 -0.7818 -0.7817 -0.7812 1.4895 1.4901 1.4922 1.4926 6.2867 6.2890 6.2892 6.2931 6.5089 6.5122 6.5333 6.5382 7.8386 7.8421 7.8440 7.8450 8.4267 8.4325 8.4453 8.4472 9.1230 9.1337 9.1439 9.1442 9.4734 9.4827 9.4950 9.4973 9.7639 9.7702 9.7793 9.7808 10.6563 10.6683 10.7265 10.7316 10.9825 11.0085 11.0326 11.0394 11.1908 11.2056 11.2396 11.2517 11.3453 11.3526 11.3819 11.3871 11.7870 11.7873 11.8010 11.8040 12.4869 12.4931 12.5226 12.5251 13.3926 13.3946 13.4449 13.4479 14.4846 14.4881 14.5037 14.5199 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1650-0.0000 ( 3843 PWs) bands (ev): -1.3460 -1.3457 0.3337 0.3341 1.1765 1.1773 1.2616 1.2622 5.8225 5.8247 6.3345 6.3396 6.4687 6.4690 6.5081 6.5117 8.0341 8.0349 8.0699 8.0743 8.4758 8.4775 8.5058 8.5108 8.8122 8.8203 9.1255 9.1268 9.3909 9.3960 9.4443 9.4445 10.1239 10.1336 10.1831 10.1851 10.4757 10.4782 10.6649 10.6676 10.8162 10.8232 10.8981 10.9055 10.9710 10.9733 11.2792 11.2797 11.4321 11.4330 11.5570 11.5591 11.6579 11.6608 12.0329 12.0392 12.4512 12.4556 12.7049 12.7073 13.0880 13.0908 13.6154 13.6182 14.0528 14.0619 14.4114 14.4124 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 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1650 0.1486 ( 3848 PWs) bands (ev): -1.1417 -1.1413 0.0868 0.0872 1.0113 1.0118 1.3148 1.3156 5.8085 5.8100 6.0831 6.0856 6.5627 6.5645 6.9884 6.9924 7.7494 7.7578 8.0368 8.0447 8.4754 8.4860 8.8154 8.8514 8.8642 8.8842 9.0916 9.1100 9.3511 9.3580 9.5980 9.6048 9.9871 9.9981 10.2471 10.2542 10.4487 10.4557 10.6718 10.6761 10.8116 10.8184 10.9469 10.9581 11.0439 11.0537 11.2122 11.2181 11.4455 11.4483 11.5237 11.5263 11.7025 11.7037 12.0241 12.0278 12.3317 12.3372 12.7660 12.7673 13.0624 13.0689 13.3712 13.3783 14.2703 14.2779 14.9351 14.9428 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 0.8431 0.7820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1650-0.2973 ( 3862 PWs) bands (ev): -0.5832 -0.5829 -0.5815 -0.5808 1.1467 1.1486 1.1504 1.1518 5.8137 5.8196 5.8551 5.8587 6.9069 6.9190 6.9251 6.9336 7.9732 7.9850 8.0815 8.0967 8.4273 8.4439 8.5392 8.5552 9.2169 9.2181 9.2409 9.2464 9.4473 9.4662 9.4846 9.4973 9.9789 9.9831 10.0444 10.0560 10.5651 10.5735 10.6066 10.6168 10.8646 10.8716 10.9018 10.9135 11.2306 11.2362 11.2545 11.2566 11.4274 11.4294 11.4396 11.4411 11.8641 11.8657 11.8676 11.8727 12.4212 12.4560 12.4632 12.5011 13.2864 13.3006 13.3127 13.3233 14.4977 14.5206 14.5261 14.5441 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 0.0074 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3300 0.0000 ( 3842 PWs) bands (ev): -0.6008 -0.5999 -0.5988 -0.5987 1.2140 1.2158 1.2234 1.2235 5.9967 5.9978 6.0385 6.0402 6.8631 6.8682 6.9491 6.9499 7.3420 7.3454 7.3480 7.3488 8.7579 8.7674 8.7764 8.7862 9.2274 9.2363 9.2542 9.2658 9.3049 9.3129 9.3218 9.3467 10.1109 10.1252 10.1308 10.1338 10.4437 10.4443 10.4470 10.4511 10.8715 10.8743 10.8835 10.8846 11.2196 11.2251 11.2331 11.2343 11.5475 11.5516 11.5741 11.5804 11.7393 11.7484 11.7756 11.7834 12.7591 12.7669 12.7768 12.7804 13.0786 13.0799 13.1078 13.1162 14.4352 14.4368 14.4617 14.4643 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 = 0.2857-0.3300 0.1486 ( 3854 PWs) bands (ev): -0.4639 -0.4628 -0.4621 -0.4611 0.9808 0.9834 0.9868 0.9887 5.8165 5.8293 5.8479 5.8613 6.8991 6.9015 6.9634 6.9651 7.6304 7.6878 7.6934 7.7527 8.8345 8.8505 8.8755 8.8827 9.1602 9.1751 9.1831 9.1852 9.4282 9.4540 9.4759 9.4812 10.1643 10.1715 10.1809 10.1952 10.3800 10.3943 10.4359 10.4474 10.8572 10.8580 10.8819 10.8821 11.2333 11.2379 11.2396 11.2474 11.3957 11.4184 11.4332 11.4504 11.9174 11.9399 11.9430 11.9655 12.4311 12.4379 12.4759 12.4846 13.5652 13.5723 13.6460 13.6542 14.2872 14.2916 14.3913 14.3919 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 0.0036 0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3300-0.2973 ( 3856 PWs) bands (ev): -0.2709 -0.2709 -0.2683 -0.2683 0.6970 0.6970 0.6995 0.6995 5.8396 5.8396 5.8878 5.8878 6.5474 6.5474 6.6018 6.6018 8.3396 8.3396 8.4924 8.4924 8.7578 8.7578 8.8486 8.8486 8.9925 8.9925 9.1287 9.1287 9.5833 9.5833 9.6739 9.6739 10.2475 10.2475 10.3033 10.3033 10.3305 10.3305 10.3927 10.3927 10.7907 10.7907 10.8372 10.8372 11.1700 11.1700 11.2105 11.2105 11.5612 11.5612 11.5967 11.5967 11.8383 11.8383 11.8586 11.8586 12.5334 12.5334 12.6061 12.6061 13.3238 13.3238 13.3352 13.3352 14.7831 14.7831 14.8044 14.8044 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 = 0.4286-0.0000-0.0000 ( 3856 PWs) bands (ev): -0.6175 -0.6175 0.4797 0.4797 1.1724 1.1724 1.4732 1.4732 5.7347 5.7347 6.1692 6.1692 6.5300 6.5300 6.8287 6.8287 7.2630 7.2630 7.6889 7.6889 7.8720 7.8720 8.4462 8.4462 9.0848 9.0848 9.2827 9.2827 9.2865 9.2865 9.3392 9.3392 10.1310 10.1310 10.2663 10.2663 10.4632 10.4632 10.4943 10.4943 10.9519 10.9519 11.0545 11.0545 11.1022 11.1022 11.1320 11.1320 11.1468 11.1468 11.2307 11.2307 11.4768 11.4768 11.5527 11.5527 12.2604 12.2604 12.4384 12.4384 13.2796 13.2796 13.5985 13.5985 13.6145 13.6145 14.3158 14.3159 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 0.9990 0.9990 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1486 ( 3857 PWs) bands (ev): -0.4345 -0.4343 0.4703 0.4710 0.9960 0.9969 1.3636 1.3638 5.4406 5.4407 5.8153 5.8159 6.6574 6.6607 7.3778 7.3793 7.4489 7.4529 7.8882 7.8914 8.1941 8.1984 8.6047 8.6205 8.8163 8.8481 9.0214 9.0215 9.1989 9.2117 9.3559 9.3587 9.8194 9.8207 9.9938 9.9957 10.5601 10.5602 10.7405 10.7459 10.9157 10.9274 10.9945 10.9976 11.0754 11.0870 11.1637 11.1663 11.2247 11.2248 11.2468 11.2481 11.4452 11.4461 11.4680 11.4693 12.2440 12.2470 12.4904 12.4952 13.2358 13.2404 13.3601 13.3654 13.7756 13.7768 14.2091 14.2114 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 0.9997 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2973 ( 3866 PWs) bands (ev): 0.0456 0.0459 0.0465 0.0470 1.0979 1.0985 1.1001 1.1006 5.3903 5.3912 5.3923 5.3930 7.2921 7.2934 7.3441 7.3517 7.6690 7.6747 7.7210 7.7273 8.5511 8.5527 8.5553 8.5566 8.9552 8.9716 8.9913 8.9937 9.2559 9.2754 9.2775 9.3130 9.5735 9.5779 9.5861 9.5872 10.6626 10.6645 10.6899 10.6959 10.9797 10.9943 11.0049 11.0212 11.1295 11.1458 11.1725 11.1796 11.2415 11.2504 11.2807 11.2812 11.4342 11.4356 11.4397 11.4404 12.5540 12.5618 12.5940 12.5943 12.9052 12.9076 12.9495 12.9516 14.0294 14.0298 14.0417 14.0467 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 = 0.4286 0.1650-0.0000 ( 3855 PWs) bands (ev): -0.3916 -0.3911 0.6202 0.6209 0.9068 0.9074 1.2847 1.2853 5.9398 5.9406 6.1156 6.1178 6.1827 6.1830 6.6918 6.6929 7.0988 7.1034 7.8329 7.8360 8.2545 8.2570 8.5015 8.5026 8.8616 8.8668 9.1205 9.1257 9.1646 9.1667 9.2467 9.2481 10.1180 10.1217 10.2409 10.2416 10.3382 10.3412 10.5047 10.5052 10.9385 10.9405 11.0670 11.0817 11.1036 11.1065 11.2830 11.2887 11.3080 11.3090 11.3676 11.3766 11.4689 11.4704 11.5506 11.5631 12.3440 12.3480 12.5270 12.5297 12.8135 12.8136 13.1569 13.1580 13.9605 13.9672 14.3895 14.3968 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 0.6841 0.6170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1650 0.1486 ( 3850 PWs) bands (ev): -0.2267 -0.2262 0.5706 0.5717 0.8953 0.8962 1.1822 1.1827 5.3159 5.3174 5.6005 5.6024 6.4243 6.4270 6.7366 6.7382 7.4858 7.4895 8.1514 8.1537 8.4920 8.4961 8.7781 8.7904 8.9100 8.9196 9.0504 9.0697 9.1651 9.1796 9.3159 9.3186 9.9302 9.9377 10.1090 10.1149 10.4590 10.4657 10.6406 10.6482 10.9871 10.9947 11.0383 11.0429 11.0900 11.0951 11.1856 11.1989 11.3078 11.3112 11.3688 11.3744 11.4283 11.4350 11.5283 11.5323 12.3611 12.3648 12.6319 12.6376 13.2672 13.2707 13.5526 13.5598 13.9608 13.9725 14.4229 14.4259 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 0.3823 0.3191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1650-0.2973 ( 3858 PWs) bands (ev): 0.1904 0.1909 0.1931 0.1946 1.0163 1.0186 1.0216 1.0231 5.1622 5.1657 5.1827 5.1833 6.4050 6.4119 6.4230 6.4252 8.2570 8.2633 8.3304 8.3403 8.6657 8.6749 8.7950 8.8048 9.0474 9.0557 9.0878 9.0953 9.2312 9.2392 9.2542 9.2721 9.8909 9.8922 9.9220 9.9341 10.6259 10.6426 10.6473 10.6584 10.9917 10.9996 11.0034 11.0186 11.1629 11.1699 11.1855 11.1949 11.2665 11.2725 11.2809 11.2838 11.4660 11.4724 11.4780 11.4812 12.7568 12.7848 12.7860 12.8138 13.3027 13.3150 13.3334 13.3543 14.5474 14.5547 14.5720 14.5809 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 = 0.4286-0.3300-0.0000 ( 3854 PWs) bands (ev): 0.2104 0.2118 0.2152 0.2152 0.9506 0.9526 0.9594 0.9594 5.9687 5.9699 5.9904 5.9914 6.4441 6.4468 6.4520 6.4536 7.2986 7.3065 7.3681 7.3690 8.2209 8.2312 8.2734 8.2773 9.0845 9.0853 9.1015 9.1106 9.1630 9.1691 9.1698 9.1804 10.1487 10.1541 10.1564 10.1591 10.3497 10.3519 10.3595 10.3676 11.0493 11.0507 11.0519 11.0558 11.2180 11.2209 11.2342 11.2392 11.4539 11.4553 11.4622 11.4639 11.5583 11.5639 11.5887 11.5993 12.5544 12.5580 12.5607 12.5636 12.6363 12.6389 12.6399 12.6419 15.0090 15.0099 15.0417 15.0529 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 = 0.4286-0.3300 0.1486 ( 3854 PWs) bands (ev): 0.2983 0.3013 0.3023 0.3053 0.9128 0.9183 0.9186 0.9238 5.4607 5.4640 5.5170 5.5204 5.9650 5.9668 6.0298 6.0315 8.0077 8.0526 8.0951 8.1443 8.5809 8.6114 8.6829 8.7180 9.0927 9.1032 9.1136 9.1212 9.1444 9.1649 9.2041 9.2092 10.2101 10.2112 10.2486 10.2533 10.3605 10.3633 10.4189 10.4252 11.0417 11.0439 11.0508 11.0631 11.1936 11.2100 11.2122 11.2240 11.3515 11.3566 11.3722 11.3817 11.5268 11.5334 11.5526 11.5627 12.6743 12.6753 12.7030 12.7102 13.2204 13.2259 13.2446 13.2594 14.7243 14.7601 14.7705 14.8115 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 = 0.4286-0.3300-0.2973 ( 3864 PWs) bands (ev): 0.4142 0.4142 0.4203 0.4203 0.8501 0.8501 0.8574 0.8574 5.1873 5.1873 5.2507 5.2507 5.5979 5.5979 5.6666 5.6666 8.5944 8.5944 8.7661 8.7661 8.7920 8.7920 8.9577 8.9577 8.9998 8.9998 9.0868 9.0868 9.1925 9.1925 9.2950 9.2950 10.3308 10.3308 10.3575 10.3575 10.4262 10.4262 10.4501 10.4501 11.0397 11.0397 11.0460 11.0460 11.1285 11.1285 11.1710 11.1710 11.3914 11.3914 11.4067 11.4067 11.4322 11.4322 11.4379 11.4379 13.2559 13.2559 13.3556 13.3556 13.8040 13.8040 13.8946 13.8946 14.4151 14.4151 14.4349 14.4349 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 12.3545 ev ! total energy = -386.52412064 Ry Harris-Foulkes estimate = -386.52412064 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.69604673 Ry hartree contribution = 77.42819216 Ry xc contribution = -177.27568659 Ry ewald contribution = -256.98022649 Ry smearing contrib. (-TS) = -0.00035299 Ry convergence has been achieved in 16 iterations Writing output data file CoAs.save init_run : 3.44s CPU 3.57s WALL ( 1 calls) electrons : 102.51s CPU 103.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.89s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 86.17s CPU 86.88s WALL ( 16 calls) sum_band : 14.10s CPU 14.23s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.07s WALL ( 17 calls) newd : 2.20s CPU 2.21s WALL ( 17 calls) mix_rho : 0.05s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.18s WALL ( 1188 calls) cegterg : 82.00s CPU 82.68s WALL ( 576 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.80s WALL ( 576 calls) addusdens : 0.61s CPU 0.62s WALL ( 16 calls) Called by *egterg: h_psi : 54.37s CPU 55.44s WALL ( 1944 calls) s_psi : 5.97s CPU 6.00s WALL ( 1944 calls) g_psi : 0.09s CPU 0.11s WALL ( 1332 calls) cdiaghg : 15.49s CPU 15.50s WALL ( 1908 calls) cegterg:over : 2.84s CPU 2.58s WALL ( 1332 calls) cegterg:upda : 0.65s CPU 0.84s WALL ( 1332 calls) cegterg:last : 0.29s CPU 0.44s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 48.05s CPU 48.39s WALL ( 1944 calls) h_psi:vnl : 6.29s CPU 6.96s WALL ( 1944 calls) add_vuspsi : 3.27s CPU 3.89s WALL ( 1944 calls) General routines calbec : 4.19s CPU 4.21s WALL ( 2520 calls) fft : 0.16s CPU 0.20s WALL ( 511 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 58.01s CPU 56.37s WALL ( 455796 calls) interpolate : 0.08s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 53.10s CPU 36.83s WALL ( 456439 calls) PWSCF : 1m49.60s CPU 1m52.18s WALL This run was terminated on: 17: 5:42 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=