Program PWSCF v.5.1.1 starts on 18Jul2015 at 1:34:10 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 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 96 55 15 4008 1757 268 Max 97 56 16 4012 1780 274 Sum 3079 1771 511 128293 56573 8691 bravais-lattice index = 14 lattice parameter (alat) = 10.9226 a.u. unit-cell volume = 1302.2612 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.922616 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.020942 celldm(5)= 0.020942 celldm(6)= 0.020942 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.020942 0.999781 0.000000 ) a(3) = ( 0.020942 0.020508 0.999570 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.020947 -0.020522 ) b(2) = ( 0.000000 1.000219 -0.020522 ) b(3) = ( 0.000000 0.000000 1.000430 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2501075), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5002149), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500548 -0.0051304), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500548 0.2449771), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500548 -0.5053453), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500548 -0.2552379), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5001097 0.0102608), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5001097 0.2603683), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5001097 -0.4899541), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0052368 -0.0051304), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0052368 0.2449771), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0052368 -0.5053453), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0052368 -0.2552379), wk = 0.0312500 k( 15) = ( 0.2500000 0.2448181 -0.0102608), wk = 0.0312500 k( 16) = ( 0.2500000 0.2448181 0.2398466), wk = 0.0312500 k( 17) = ( 0.2500000 0.2448181 -0.5104758), wk = 0.0312500 k( 18) = ( 0.2500000 0.2448181 -0.2603683), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5053464 0.0051304), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5053464 0.2552379), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5053464 -0.4950845), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5053464 -0.2449771), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2552916 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2552916 0.2501075), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2552916 -0.5002149), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2552916 -0.2501075), wk = 0.0312500 k( 27) = ( -0.5000000 0.0104735 0.0102608), wk = 0.0156250 k( 28) = ( -0.5000000 0.0104735 0.2603683), wk = 0.0312500 k( 29) = ( -0.5000000 0.0104735 -0.4899541), wk = 0.0156250 k( 30) = ( -0.5000000 0.2605283 0.0051304), wk = 0.0312500 k( 31) = ( -0.5000000 0.2605283 0.2552379), wk = 0.0312500 k( 32) = ( -0.5000000 0.2605283 -0.4950845), wk = 0.0312500 k( 33) = ( -0.5000000 0.2605283 -0.2449771), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4896362 0.0205216), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4896362 0.2706291), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4896362 -0.4796933), wk = 0.0156250 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 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), 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) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 128293 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 56573 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 456, 68) NL pseudopotentials 0.51 Mb ( 228, 148) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 4009) G-vector shells 0.02 Mb ( 3166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 456, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.31 Mb ( 148, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99655, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 13.0 secs total energy = -237.90819899 Ry Harris-Foulkes estimate = -239.87400689 Ry estimated scf accuracy < 4.50287803 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-03, avg # of iterations = 2.5 total cpu time spent up to now is 22.3 secs total energy = -238.86334386 Ry Harris-Foulkes estimate = -238.88555459 Ry estimated scf accuracy < 0.12696132 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 5.5 total cpu time spent up to now is 38.5 secs total energy = -238.90150154 Ry Harris-Foulkes estimate = -238.92926317 Ry estimated scf accuracy < 0.06948838 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.2 total cpu time spent up to now is 51.1 secs total energy = -238.90583247 Ry Harris-Foulkes estimate = -238.93060499 Ry estimated scf accuracy < 0.07026376 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.2 secs total energy = -238.90541011 Ry Harris-Foulkes estimate = -238.91136695 Ry estimated scf accuracy < 0.01049594 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 4.1 total cpu time spent up to now is 73.1 secs total energy = -238.91322056 Ry Harris-Foulkes estimate = -238.92102961 Ry estimated scf accuracy < 0.02467884 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.2 secs total energy = -238.91362021 Ry Harris-Foulkes estimate = -238.91463475 Ry estimated scf accuracy < 0.00570415 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 3.1 total cpu time spent up to now is 91.6 secs total energy = -238.91572145 Ry Harris-Foulkes estimate = -238.91572198 Ry estimated scf accuracy < 0.00003383 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 102.0 secs total energy = -238.91574257 Ry Harris-Foulkes estimate = -238.91573491 Ry estimated scf accuracy < 0.00003282 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 109.7 secs total energy = -238.91573994 Ry Harris-Foulkes estimate = -238.91574492 Ry estimated scf accuracy < 0.00006914 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 1.0 total cpu time spent up to now is 116.8 secs total energy = -238.91573039 Ry Harris-Foulkes estimate = -238.91574059 Ry estimated scf accuracy < 0.00005763 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 1.0 total cpu time spent up to now is 123.9 secs total energy = -238.91572517 Ry Harris-Foulkes estimate = -238.91573138 Ry estimated scf accuracy < 0.00003045 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 131.6 secs total energy = -238.91572666 Ry Harris-Foulkes estimate = -238.91572747 Ry estimated scf accuracy < 0.00000638 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.9 total cpu time spent up to now is 139.8 secs total energy = -238.91572579 Ry Harris-Foulkes estimate = -238.91572714 Ry estimated scf accuracy < 0.00000323 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 3.7 total cpu time spent up to now is 154.2 secs total energy = -238.91572736 Ry Harris-Foulkes estimate = -238.91572730 Ry estimated scf accuracy < 0.00000070 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.7 total cpu time spent up to now is 161.6 secs total energy = -238.91572703 Ry Harris-Foulkes estimate = -238.91572738 Ry estimated scf accuracy < 0.00000090 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 168.8 secs total energy = -238.91572705 Ry Harris-Foulkes estimate = -238.91572711 Ry estimated scf accuracy < 0.00000012 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 182.4 secs total energy = -238.91572716 Ry Harris-Foulkes estimate = -238.91572721 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 189.6 secs total energy = -238.91572713 Ry Harris-Foulkes estimate = -238.91572716 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 199.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7047 PWs) bands (ev): -13.8436 -13.8436 -12.8316 -12.8316 -12.8305 -12.8305 -12.5432 -12.5432 -12.1304 -12.1304 -12.1141 -12.1141 -5.5431 -5.5431 -5.5168 -5.5168 -5.4130 -5.4130 -2.9156 -2.9156 -0.4156 -0.4156 0.0546 0.0546 0.1778 0.1778 1.0475 1.0475 1.0910 1.0910 1.3927 1.3927 1.4427 1.4427 1.8992 1.8992 2.0390 2.0390 2.4459 2.4459 2.5440 2.5440 2.5524 2.5524 3.0322 3.0322 3.1012 3.1012 3.1843 3.1843 3.3399 3.3399 3.8475 3.8475 3.9195 3.9195 6.3023 6.3023 6.7017 6.7017 6.7092 6.7092 8.5558 8.5558 8.7025 8.7025 8.9094 8.9094 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 0.2501 ( 7079 PWs) bands (ev): -13.7370 -13.7327 -13.0671 -13.0629 -12.7578 -12.7495 -12.4155 -12.4073 -12.2210 -12.2142 -12.1561 -12.1454 -5.8899 -5.8788 -5.4794 -5.4792 -4.7859 -4.7724 -3.1569 -3.1552 -0.4088 -0.4072 -0.1203 0.0147 0.1771 0.2938 0.8714 0.9124 1.0622 1.0631 1.2383 1.2497 1.4153 1.4406 1.7943 1.8107 1.8566 1.9200 2.4492 2.5260 2.6582 2.6773 2.7671 2.7685 3.0653 3.0739 3.1139 3.1166 3.2763 3.2911 3.4044 3.4235 3.6775 3.6916 3.8847 3.9125 6.3186 6.3743 6.7992 6.9815 7.0431 7.2542 8.1588 8.3649 8.4775 8.7449 9.0372 9.0980 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 0.0000-0.5002 ( 7066 PWs) bands (ev): -13.4870 -13.4870 -13.3886 -13.3886 -12.6312 -12.6312 -12.3629 -12.3629 -12.2940 -12.2940 -12.2089 -12.2089 -6.0073 -6.0073 -5.4282 -5.4282 -4.1866 -4.1866 -3.5820 -3.5820 -0.3965 -0.3965 -0.1960 -0.1960 0.3195 0.3195 0.6992 0.6992 1.0478 1.0478 1.1807 1.1807 1.4093 1.4093 1.5867 1.5867 2.0015 2.0015 2.5269 2.5269 2.7686 2.7686 2.9167 2.9167 3.0104 3.0104 3.1165 3.1165 3.3344 3.3344 3.4208 3.4208 3.5401 3.5401 3.9643 3.9643 6.6297 6.6297 7.0508 7.0508 7.5330 7.5330 7.8312 7.8312 8.8307 8.8308 8.9824 8.9824 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 0.2501-0.0051 ( 7079 PWs) bands (ev): -13.7370 -13.7327 -13.0671 -13.0629 -12.7578 -12.7495 -12.4155 -12.4073 -12.2210 -12.2142 -12.1561 -12.1454 -5.8899 -5.8788 -5.4794 -5.4792 -4.7859 -4.7724 -3.1569 -3.1552 -0.4088 -0.4072 -0.1203 0.0147 0.1771 0.2938 0.8714 0.9124 1.0622 1.0631 1.2383 1.2497 1.4153 1.4406 1.7943 1.8107 1.8566 1.9200 2.4492 2.5260 2.6582 2.6773 2.7671 2.7685 3.0653 3.0739 3.1139 3.1166 3.2763 3.2911 3.4044 3.4235 3.6775 3.6916 3.8847 3.9125 6.3186 6.3743 6.7992 6.9815 7.0431 7.2542 8.1588 8.3649 8.4775 8.7449 9.0372 9.0980 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 0.2501 0.2450 ( 7101 PWs) bands (ev): -13.6681 -13.6638 -12.9457 -12.9449 -12.8946 -12.8939 -12.4474 -12.4373 -12.2845 -12.2804 -12.1510 -12.1500 -5.8198 -5.8079 -5.3191 -5.3174 -4.8583 -4.8480 -3.2709 -3.2607 -0.3673 -0.3235 -0.1568 0.0691 0.2279 0.3497 0.5520 0.6719 0.8623 0.9257 1.2963 1.3824 1.4673 1.6173 1.8025 1.8170 2.0879 2.1412 2.3135 2.3148 2.5077 2.5156 2.8989 2.9187 2.9700 2.9914 3.2371 3.2528 3.3295 3.3388 3.3758 3.4082 3.6046 3.6061 3.7941 3.8293 6.4645 6.4669 6.8504 7.1732 7.1918 7.3456 8.1335 8.1919 8.5941 8.7360 8.7878 9.0418 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 0.2501-0.5053 ( 7093 PWs) bands (ev): -13.4522 -13.4470 -13.2789 -13.2704 -12.7368 -12.7183 -12.5044 -12.4750 -12.2976 -12.2864 -12.1925 -12.1794 -5.9167 -5.9114 -5.2949 -5.2938 -4.3338 -4.3294 -3.6457 -3.6327 -0.3959 -0.3420 -0.2382 0.0499 0.1936 0.3605 0.4584 0.5582 0.9108 1.0614 1.2040 1.3044 1.5255 1.6385 1.7098 1.8489 1.9277 2.0530 2.3764 2.4269 2.5412 2.6021 2.7000 2.7535 3.0743 3.0869 3.1426 3.1753 3.3280 3.3523 3.4815 3.5010 3.5734 3.6209 3.8800 3.8913 6.4089 6.7562 7.1033 7.1909 7.5503 7.6383 7.8704 8.0531 8.6016 8.7844 8.8873 9.0304 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 0.2501-0.2552 ( 7049 PWs) bands (ev): -13.6041 -13.5966 -13.1898 -13.1878 -12.7737 -12.7632 -12.3660 -12.3352 -12.2634 -12.2453 -12.2161 -12.2038 -5.9943 -5.9914 -5.3851 -5.3832 -4.3921 -4.3832 -3.4679 -3.4608 -0.4355 -0.4032 -0.2042 0.0725 0.1406 0.4152 0.5776 0.7033 0.9413 1.0408 1.1568 1.1861 1.5578 1.6292 1.7850 1.8711 1.9556 2.0095 2.2522 2.2748 2.7128 2.7510 2.8264 2.8837 2.9857 3.0014 3.0399 3.1023 3.3766 3.3979 3.4148 3.4208 3.7422 3.7871 3.8453 3.8583 6.3816 6.5243 6.7325 7.2401 7.4063 7.5582 7.9165 8.2680 8.3680 8.6780 8.9579 9.3673 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 = 0.0000-0.5001 0.0103 ( 7066 PWs) bands (ev): -13.4870 -13.4870 -13.3886 -13.3886 -12.6312 -12.6312 -12.3629 -12.3629 -12.2940 -12.2940 -12.2089 -12.2089 -6.0073 -6.0073 -5.4282 -5.4282 -4.1866 -4.1866 -3.5820 -3.5820 -0.3965 -0.3965 -0.1960 -0.1960 0.3195 0.3195 0.6992 0.6992 1.0478 1.0478 1.1807 1.1807 1.4093 1.4093 1.5867 1.5867 2.0015 2.0015 2.5269 2.5269 2.7686 2.7686 2.9167 2.9167 3.0104 3.0104 3.1165 3.1165 3.3344 3.3344 3.4208 3.4208 3.5401 3.5401 3.9643 3.9643 6.6297 6.6297 7.0508 7.0508 7.5330 7.5330 7.8312 7.8312 8.8307 8.8308 8.9824 8.9824 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 = 0.0000-0.5001 0.2604 ( 7093 PWs) bands (ev): -13.4522 -13.4470 -13.2789 -13.2704 -12.7368 -12.7183 -12.5044 -12.4750 -12.2976 -12.2864 -12.1925 -12.1794 -5.9167 -5.9114 -5.2949 -5.2938 -4.3338 -4.3294 -3.6457 -3.6327 -0.3959 -0.3420 -0.2382 0.0499 0.1936 0.3605 0.4584 0.5582 0.9108 1.0614 1.2040 1.3044 1.5255 1.6385 1.7098 1.8489 1.9277 2.0530 2.3764 2.4269 2.5412 2.6021 2.7000 2.7535 3.0743 3.0869 3.1426 3.1753 3.3280 3.3523 3.4815 3.5010 3.5734 3.6209 3.8800 3.8913 6.4089 6.7562 7.1033 7.1909 7.5503 7.6383 7.8704 8.0531 8.6016 8.7844 8.8873 9.0304 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 = 0.0000-0.5001-0.4900 ( 7090 PWs) bands (ev): -13.4007 -13.4007 -13.0419 -13.0419 -12.9554 -12.9554 -12.5985 -12.5985 -12.2903 -12.2903 -12.1785 -12.1785 -5.8142 -5.8142 -5.1093 -5.1093 -4.5280 -4.5280 -3.7034 -3.7034 -0.4141 -0.4141 -0.0632 -0.0632 0.2749 0.2749 0.5666 0.5666 1.0402 1.0402 1.3775 1.3775 1.5751 1.5751 1.7054 1.7054 1.9859 1.9859 2.1344 2.1344 2.5017 2.5017 2.7912 2.7912 3.1259 3.1259 3.2987 3.2987 3.3658 3.3658 3.4643 3.4643 3.4855 3.4855 3.8728 3.8728 6.4979 6.4979 7.1688 7.1688 7.6871 7.6871 8.1944 8.1944 8.7475 8.7475 9.0004 9.0004 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 = 0.2500-0.0052-0.0051 ( 7079 PWs) bands (ev): -13.7370 -13.7327 -13.0671 -13.0629 -12.7578 -12.7495 -12.4155 -12.4073 -12.2210 -12.2142 -12.1561 -12.1454 -5.8899 -5.8788 -5.4794 -5.4792 -4.7859 -4.7724 -3.1569 -3.1552 -0.4088 -0.4072 -0.1203 0.0147 0.1771 0.2938 0.8714 0.9124 1.0622 1.0631 1.2383 1.2497 1.4153 1.4406 1.7943 1.8107 1.8566 1.9200 2.4492 2.5260 2.6582 2.6773 2.7671 2.7685 3.0653 3.0739 3.1139 3.1166 3.2763 3.2911 3.4044 3.4235 3.6775 3.6916 3.8847 3.9125 6.3186 6.3743 6.7992 6.9815 7.0431 7.2542 8.1588 8.3649 8.4775 8.7449 9.0372 9.0980 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 = 0.2500-0.0052 0.2450 ( 7101 PWs) bands (ev): -13.6681 -13.6638 -12.9457 -12.9449 -12.8946 -12.8939 -12.4474 -12.4373 -12.2845 -12.2804 -12.1510 -12.1500 -5.8198 -5.8079 -5.3191 -5.3174 -4.8583 -4.8480 -3.2709 -3.2607 -0.3673 -0.3235 -0.1568 0.0691 0.2279 0.3497 0.5520 0.6719 0.8623 0.9257 1.2963 1.3824 1.4673 1.6173 1.8025 1.8170 2.0879 2.1412 2.3135 2.3148 2.5077 2.5156 2.8989 2.9187 2.9700 2.9914 3.2371 3.2528 3.3295 3.3388 3.3758 3.4082 3.6046 3.6061 3.7941 3.8293 6.4645 6.4669 6.8504 7.1732 7.1918 7.3456 8.1335 8.1919 8.5941 8.7360 8.7878 9.0418 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 = 0.2500-0.0052-0.5053 ( 7093 PWs) bands (ev): -13.4522 -13.4470 -13.2789 -13.2704 -12.7368 -12.7183 -12.5044 -12.4750 -12.2976 -12.2864 -12.1925 -12.1794 -5.9167 -5.9114 -5.2949 -5.2938 -4.3338 -4.3294 -3.6457 -3.6327 -0.3959 -0.3420 -0.2382 0.0499 0.1936 0.3605 0.4584 0.5582 0.9108 1.0614 1.2040 1.3044 1.5255 1.6385 1.7098 1.8489 1.9277 2.0530 2.3764 2.4269 2.5412 2.6021 2.7000 2.7535 3.0743 3.0869 3.1426 3.1753 3.3280 3.3523 3.4815 3.5010 3.5734 3.6209 3.8800 3.8913 6.4089 6.7562 7.1033 7.1909 7.5503 7.6383 7.8704 8.0531 8.6016 8.7844 8.8873 9.0304 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 = 0.2500-0.0052-0.2552 ( 7049 PWs) bands (ev): -13.6041 -13.5966 -13.1898 -13.1878 -12.7737 -12.7632 -12.3660 -12.3352 -12.2634 -12.2453 -12.2161 -12.2038 -5.9943 -5.9914 -5.3851 -5.3832 -4.3921 -4.3832 -3.4679 -3.4608 -0.4355 -0.4032 -0.2042 0.0725 0.1406 0.4152 0.5776 0.7033 0.9413 1.0408 1.1568 1.1861 1.5578 1.6292 1.7850 1.8711 1.9556 2.0095 2.2522 2.2748 2.7128 2.7510 2.8264 2.8837 2.9857 3.0014 3.0399 3.1023 3.3766 3.3979 3.4148 3.4208 3.7422 3.7871 3.8453 3.8583 6.3816 6.5243 6.7325 7.2401 7.4063 7.5582 7.9165 8.2680 8.3680 8.6780 8.9579 9.3673 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 0.2448-0.0103 ( 7101 PWs) bands (ev): -13.6681 -13.6638 -12.9457 -12.9449 -12.8946 -12.8939 -12.4474 -12.4373 -12.2845 -12.2804 -12.1510 -12.1500 -5.8198 -5.8079 -5.3191 -5.3174 -4.8583 -4.8480 -3.2709 -3.2607 -0.3673 -0.3235 -0.1568 0.0691 0.2279 0.3497 0.5520 0.6719 0.8623 0.9257 1.2963 1.3824 1.4673 1.6173 1.8025 1.8170 2.0879 2.1412 2.3135 2.3148 2.5077 2.5156 2.8989 2.9187 2.9700 2.9914 3.2371 3.2528 3.3295 3.3388 3.3758 3.4082 3.6046 3.6061 3.7941 3.8293 6.4645 6.4669 6.8504 7.1732 7.1918 7.3456 8.1335 8.1919 8.5941 8.7360 8.7878 9.0418 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 0.2448 0.2398 ( 7097 PWs) bands (ev): -13.6235 -13.6235 -12.8214 -12.8142 -12.8142 -12.8049 -12.6780 -12.6780 -12.2693 -12.2524 -12.2442 -12.2442 -5.3274 -5.3274 -5.2848 -5.2848 -5.2642 -5.2598 -3.4027 -3.4027 -0.2422 -0.2422 0.0535 0.0535 0.2569 0.3054 0.4935 0.4935 0.9961 0.9961 1.3427 1.3427 1.3728 1.5053 1.8436 1.9097 1.9355 1.9355 2.5648 2.5648 2.6438 2.6514 2.6717 2.6717 3.1689 3.1689 3.2020 3.2020 3.2395 3.2836 3.4926 3.4926 3.4994 3.5651 3.6093 3.6093 6.4348 6.4348 6.4841 7.0880 7.4336 7.4336 8.2777 8.2777 8.5580 8.5580 8.8336 9.4773 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 0.2448-0.5105 ( 7098 PWs) bands (ev): -13.4372 -13.4348 -13.1581 -13.1469 -12.6936 -12.6927 -12.5614 -12.5591 -12.3936 -12.3907 -12.2449 -12.2289 -5.6952 -5.6818 -5.2286 -5.2255 -4.5444 -4.5317 -3.7836 -3.7766 -0.3029 -0.2715 -0.0852 0.0695 0.2423 0.3475 0.5280 0.5310 0.9391 1.0005 1.2018 1.2072 1.5892 1.6634 1.8667 1.9402 2.1199 2.2121 2.2959 2.3924 2.5668 2.5773 2.6738 2.7077 2.8792 2.8860 3.1228 3.1243 3.3418 3.3459 3.3535 3.3735 3.7140 3.7169 3.8113 3.8404 6.3475 6.5620 6.8196 6.9673 7.4324 7.5606 8.0998 8.2252 8.4831 8.5756 9.0272 9.2322 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 0.2448-0.2604 ( 7083 PWs) bands (ev): -13.5155 -13.5075 -13.1617 -13.1608 -12.8214 -12.8142 -12.4293 -12.4282 -12.2694 -12.2640 -12.2347 -12.2306 -5.9158 -5.9137 -5.2712 -5.2687 -4.4109 -4.4101 -3.6160 -3.6136 -0.3994 -0.3442 -0.1342 -0.0817 0.2979 0.3188 0.5417 0.5611 0.9609 1.0079 1.2205 1.2438 1.5480 1.7151 1.8993 1.9671 2.0171 2.0738 2.3037 2.3357 2.4748 2.4920 2.8506 2.8851 2.8997 2.9096 3.0764 3.1035 3.3941 3.4146 3.4162 3.4267 3.6802 3.7118 3.8577 3.8688 6.3622 6.5117 6.9207 6.9599 7.4341 7.7578 8.0565 8.3217 8.4061 8.8075 8.9295 9.1342 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 = 0.2500-0.5053 0.0051 ( 7093 PWs) bands (ev): -13.4522 -13.4470 -13.2789 -13.2704 -12.7368 -12.7183 -12.5044 -12.4750 -12.2976 -12.2864 -12.1925 -12.1794 -5.9167 -5.9114 -5.2949 -5.2938 -4.3338 -4.3294 -3.6457 -3.6327 -0.3959 -0.3420 -0.2382 0.0499 0.1936 0.3605 0.4584 0.5582 0.9108 1.0614 1.2040 1.3044 1.5255 1.6385 1.7098 1.8489 1.9277 2.0530 2.3764 2.4269 2.5412 2.6021 2.7000 2.7535 3.0743 3.0869 3.1426 3.1753 3.3280 3.3523 3.4815 3.5010 3.5734 3.6209 3.8800 3.8913 6.4089 6.7562 7.1033 7.1909 7.5503 7.6383 7.8704 8.0531 8.6016 8.7844 8.8873 9.0304 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 = 0.2500-0.5053 0.2552 ( 7098 PWs) bands (ev): -13.4372 -13.4348 -13.1581 -13.1469 -12.6936 -12.6927 -12.5614 -12.5591 -12.3936 -12.3907 -12.2449 -12.2289 -5.6952 -5.6818 -5.2286 -5.2255 -4.5444 -4.5317 -3.7836 -3.7766 -0.3029 -0.2715 -0.0852 0.0695 0.2423 0.3475 0.5280 0.5310 0.9391 1.0005 1.2018 1.2072 1.5892 1.6634 1.8667 1.9402 2.1199 2.2121 2.2959 2.3924 2.5668 2.5773 2.6738 2.7077 2.8792 2.8860 3.1228 3.1243 3.3418 3.3459 3.3535 3.3735 3.7140 3.7169 3.8113 3.8404 6.3475 6.5620 6.8196 6.9673 7.4324 7.5606 8.0998 8.2252 8.4831 8.5756 9.0272 9.2322 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 = 0.2500-0.5053-0.4951 ( 7109 PWs) bands (ev): -13.3448 -13.3437 -13.0109 -13.0043 -12.8793 -12.8716 -12.6440 -12.6382 -12.3725 -12.3610 -12.2832 -12.2757 -5.5851 -5.5663 -5.0676 -5.0665 -4.6412 -4.6217 -3.9721 -3.9695 -0.3341 -0.2893 -0.0308 0.0497 0.3203 0.3676 0.5726 0.6269 0.9557 1.1844 1.3028 1.4294 1.5717 1.5746 1.7729 1.8602 2.1523 2.1673 2.2651 2.2787 2.3634 2.4146 2.8113 2.8377 2.8562 2.9119 3.1732 3.1781 3.2014 3.2084 3.4589 3.4652 3.5038 3.5297 3.8950 3.9172 6.3228 6.4051 6.8951 6.8967 7.4031 7.4315 7.9716 8.1111 8.8689 8.9255 9.0225 9.3012 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 = 0.2500-0.5053-0.2450 ( 7094 PWs) bands (ev): -13.3398 -13.3351 -13.2493 -13.2419 -12.8007 -12.7799 -12.5886 -12.5585 -12.2834 -12.2701 -12.2446 -12.2359 -5.8229 -5.8128 -5.1913 -5.1884 -4.3609 -4.3531 -3.8339 -3.8219 -0.3785 -0.3334 -0.1299 -0.0395 0.2289 0.3721 0.4210 0.6028 1.0786 1.1204 1.2331 1.3599 1.5610 1.7198 1.7457 1.8532 2.0536 2.1496 2.1608 2.2927 2.4627 2.5705 2.6588 2.7245 2.9588 2.9665 3.2146 3.2700 3.3210 3.3479 3.4000 3.4123 3.5559 3.6155 3.8923 3.9146 6.2564 6.6126 6.9326 7.1499 7.4779 7.7888 8.0103 8.3442 8.4068 8.7758 9.0031 9.2082 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 = 0.2500-0.2553 0.0000 ( 7049 PWs) bands (ev): -13.6041 -13.5966 -13.1898 -13.1878 -12.7737 -12.7632 -12.3660 -12.3352 -12.2634 -12.2453 -12.2161 -12.2038 -5.9943 -5.9914 -5.3851 -5.3832 -4.3921 -4.3832 -3.4679 -3.4608 -0.4355 -0.4032 -0.2042 0.0725 0.1406 0.4152 0.5776 0.7033 0.9413 1.0408 1.1568 1.1861 1.5578 1.6292 1.7850 1.8711 1.9556 2.0095 2.2522 2.2748 2.7128 2.7510 2.8264 2.8837 2.9857 3.0014 3.0399 3.1023 3.3766 3.3979 3.4148 3.4208 3.7422 3.7871 3.8453 3.8583 6.3816 6.5243 6.7325 7.2401 7.4063 7.5582 7.9165 8.2680 8.3680 8.6780 8.9579 9.3672 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 = 0.2500-0.2553 0.2501 ( 7083 PWs) bands (ev): -13.5155 -13.5075 -13.1617 -13.1608 -12.8214 -12.8142 -12.4293 -12.4282 -12.2694 -12.2640 -12.2347 -12.2306 -5.9158 -5.9137 -5.2712 -5.2687 -4.4109 -4.4101 -3.6160 -3.6136 -0.3994 -0.3442 -0.1342 -0.0817 0.2979 0.3188 0.5417 0.5611 0.9609 1.0079 1.2205 1.2438 1.5480 1.7151 1.8993 1.9671 2.0171 2.0738 2.3037 2.3357 2.4748 2.4920 2.8506 2.8851 2.8997 2.9096 3.0764 3.1035 3.3941 3.4146 3.4162 3.4267 3.6802 3.7118 3.8577 3.8688 6.3622 6.5117 6.9207 6.9599 7.4341 7.7578 8.0565 8.3217 8.4061 8.8075 8.9295 9.1342 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 = 0.2500-0.2553-0.5002 ( 7094 PWs) bands (ev): -13.3398 -13.3351 -13.2493 -13.2419 -12.8007 -12.7799 -12.5886 -12.5585 -12.2834 -12.2701 -12.2446 -12.2359 -5.8229 -5.8128 -5.1913 -5.1884 -4.3609 -4.3531 -3.8339 -3.8219 -0.3785 -0.3334 -0.1299 -0.0395 0.2289 0.3721 0.4210 0.6028 1.0786 1.1204 1.2331 1.3599 1.5610 1.7198 1.7457 1.8532 2.0536 2.1496 2.1608 2.2927 2.4627 2.5705 2.6588 2.7245 2.9588 2.9665 3.2146 3.2700 3.3210 3.3479 3.4000 3.4123 3.5559 3.6155 3.8923 3.9146 6.2564 6.6126 6.9326 7.1499 7.4779 7.7888 8.0103 8.3442 8.4068 8.7758 9.0031 9.2083 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 = 0.2500-0.2553-0.2501 ( 7083 PWs) bands (ev): -13.5155 -13.5075 -13.1617 -13.1608 -12.8214 -12.8142 -12.4293 -12.4282 -12.2694 -12.2640 -12.2347 -12.2306 -5.9158 -5.9137 -5.2712 -5.2687 -4.4109 -4.4101 -3.6160 -3.6136 -0.3994 -0.3442 -0.1342 -0.0817 0.2979 0.3188 0.5417 0.5611 0.9609 1.0079 1.2205 1.2438 1.5480 1.7151 1.8993 1.9671 2.0171 2.0738 2.3037 2.3357 2.4748 2.4920 2.8506 2.8851 2.8997 2.9096 3.0764 3.1035 3.3941 3.4146 3.4162 3.4267 3.6802 3.7118 3.8577 3.8688 6.3622 6.5117 6.9207 6.9599 7.4341 7.7578 8.0565 8.3217 8.4061 8.8075 8.9295 9.1342 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 0.0105 0.0103 ( 7066 PWs) bands (ev): -13.4870 -13.4870 -13.3886 -13.3886 -12.6313 -12.6313 -12.3630 -12.3630 -12.2940 -12.2940 -12.2089 -12.2089 -6.0073 -6.0073 -5.4282 -5.4282 -4.1866 -4.1866 -3.5820 -3.5820 -0.3965 -0.3965 -0.1960 -0.1960 0.3195 0.3195 0.6992 0.6992 1.0478 1.0478 1.1807 1.1807 1.4093 1.4093 1.5867 1.5867 2.0015 2.0015 2.5269 2.5269 2.7686 2.7686 2.9167 2.9167 3.0104 3.0104 3.1165 3.1165 3.3344 3.3344 3.4208 3.4208 3.5401 3.5401 3.9643 3.9643 6.6297 6.6297 7.0508 7.0508 7.5330 7.5330 7.8312 7.8312 8.8307 8.8308 8.9824 8.9824 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 0.0105 0.2604 ( 7093 PWs) bands (ev): -13.4522 -13.4470 -13.2789 -13.2704 -12.7368 -12.7183 -12.5044 -12.4750 -12.2976 -12.2864 -12.1925 -12.1794 -5.9167 -5.9114 -5.2949 -5.2938 -4.3338 -4.3294 -3.6457 -3.6327 -0.3959 -0.3420 -0.2382 0.0499 0.1936 0.3605 0.4584 0.5582 0.9108 1.0614 1.2040 1.3044 1.5255 1.6385 1.7098 1.8489 1.9277 2.0530 2.3764 2.4269 2.5412 2.6021 2.7000 2.7535 3.0743 3.0869 3.1426 3.1753 3.3280 3.3523 3.4815 3.5010 3.5734 3.6209 3.8800 3.8913 6.4089 6.7562 7.1033 7.1909 7.5503 7.6383 7.8704 8.0531 8.6016 8.7844 8.8873 9.0304 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 0.0105-0.4900 ( 7090 PWs) bands (ev): -13.4007 -13.4007 -13.0419 -13.0419 -12.9554 -12.9554 -12.5985 -12.5985 -12.2903 -12.2903 -12.1785 -12.1785 -5.8142 -5.8142 -5.1093 -5.1093 -4.5280 -4.5280 -3.7034 -3.7034 -0.4141 -0.4141 -0.0632 -0.0632 0.2749 0.2749 0.5666 0.5666 1.0402 1.0402 1.3775 1.3775 1.5751 1.5751 1.7054 1.7054 1.9859 1.9859 2.1344 2.1344 2.5017 2.5017 2.7912 2.7912 3.1259 3.1259 3.2987 3.2987 3.3658 3.3658 3.4643 3.4643 3.4855 3.4855 3.8728 3.8728 6.4979 6.4979 7.1688 7.1688 7.6871 7.6871 8.1944 8.1944 8.7475 8.7475 9.0004 9.0004 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 0.2605 0.0051 ( 7093 PWs) bands (ev): -13.4522 -13.4470 -13.2789 -13.2704 -12.7368 -12.7183 -12.5044 -12.4750 -12.2976 -12.2864 -12.1925 -12.1794 -5.9167 -5.9114 -5.2949 -5.2938 -4.3338 -4.3294 -3.6457 -3.6327 -0.3959 -0.3420 -0.2382 0.0499 0.1936 0.3605 0.4584 0.5582 0.9108 1.0614 1.2040 1.3044 1.5255 1.6385 1.7098 1.8489 1.9277 2.0530 2.3764 2.4269 2.5412 2.6021 2.7000 2.7535 3.0743 3.0869 3.1426 3.1753 3.3280 3.3523 3.4815 3.5010 3.5734 3.6209 3.8800 3.8913 6.4089 6.7562 7.1033 7.1909 7.5503 7.6383 7.8704 8.0531 8.6016 8.7844 8.8873 9.0304 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 0.2605 0.2552 ( 7098 PWs) bands (ev): -13.4372 -13.4348 -13.1581 -13.1469 -12.6936 -12.6927 -12.5614 -12.5591 -12.3936 -12.3907 -12.2449 -12.2289 -5.6952 -5.6818 -5.2286 -5.2255 -4.5444 -4.5317 -3.7836 -3.7766 -0.3029 -0.2715 -0.0852 0.0695 0.2423 0.3475 0.5280 0.5310 0.9391 1.0005 1.2018 1.2072 1.5892 1.6634 1.8667 1.9402 2.1199 2.2121 2.2959 2.3924 2.5668 2.5773 2.6738 2.7077 2.8792 2.8860 3.1228 3.1243 3.3418 3.3459 3.3535 3.3735 3.7140 3.7169 3.8113 3.8404 6.3475 6.5620 6.8196 6.9673 7.4324 7.5606 8.0998 8.2252 8.4831 8.5756 9.0272 9.2322 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 0.2605-0.4951 ( 7109 PWs) bands (ev): -13.3448 -13.3437 -13.0109 -13.0043 -12.8793 -12.8716 -12.6440 -12.6382 -12.3725 -12.3610 -12.2832 -12.2757 -5.5851 -5.5663 -5.0676 -5.0665 -4.6412 -4.6217 -3.9721 -3.9695 -0.3341 -0.2893 -0.0308 0.0497 0.3203 0.3676 0.5726 0.6269 0.9557 1.1844 1.3028 1.4294 1.5717 1.5746 1.7729 1.8602 2.1523 2.1673 2.2651 2.2787 2.3634 2.4146 2.8113 2.8377 2.8562 2.9119 3.1732 3.1781 3.2014 3.2084 3.4589 3.4652 3.5038 3.5297 3.8950 3.9172 6.3228 6.4051 6.8951 6.8967 7.4031 7.4315 7.9716 8.1111 8.8689 8.9255 9.0225 9.3012 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 0.2605-0.2450 ( 7094 PWs) bands (ev): -13.3398 -13.3351 -13.2493 -13.2419 -12.8007 -12.7799 -12.5886 -12.5585 -12.2834 -12.2701 -12.2446 -12.2359 -5.8229 -5.8128 -5.1913 -5.1884 -4.3609 -4.3531 -3.8339 -3.8219 -0.3785 -0.3334 -0.1299 -0.0395 0.2289 0.3721 0.4210 0.6028 1.0786 1.1204 1.2331 1.3599 1.5610 1.7198 1.7457 1.8532 2.0536 2.1496 2.1608 2.2927 2.4627 2.5705 2.6588 2.7245 2.9588 2.9665 3.2146 3.2700 3.3210 3.3479 3.4000 3.4123 3.5559 3.6155 3.8923 3.9146 6.2564 6.6126 6.9326 7.1499 7.4779 7.7888 8.0103 8.3442 8.4068 8.7758 9.0031 9.2081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4896 0.0205 ( 7090 PWs) bands (ev): -13.4007 -13.4007 -13.0419 -13.0419 -12.9554 -12.9554 -12.5985 -12.5985 -12.2903 -12.2903 -12.1785 -12.1785 -5.8142 -5.8142 -5.1093 -5.1093 -4.5280 -4.5280 -3.7034 -3.7034 -0.4141 -0.4141 -0.0632 -0.0632 0.2749 0.2749 0.5666 0.5666 1.0402 1.0402 1.3775 1.3775 1.5751 1.5751 1.7054 1.7054 1.9859 1.9859 2.1344 2.1344 2.5017 2.5017 2.7912 2.7912 3.1259 3.1259 3.2987 3.2987 3.3658 3.3658 3.4643 3.4643 3.4855 3.4855 3.8728 3.8728 6.4979 6.4979 7.1688 7.1688 7.6871 7.6871 8.1944 8.1944 8.7475 8.7475 9.0004 9.0004 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 =-0.5000-0.4896 0.2706 ( 7109 PWs) bands (ev): -13.3448 -13.3437 -13.0109 -13.0043 -12.8793 -12.8716 -12.6440 -12.6382 -12.3725 -12.3610 -12.2832 -12.2757 -5.5851 -5.5663 -5.0676 -5.0665 -4.6412 -4.6217 -3.9721 -3.9695 -0.3341 -0.2893 -0.0308 0.0497 0.3203 0.3676 0.5726 0.6269 0.9557 1.1844 1.3028 1.4294 1.5717 1.5747 1.7729 1.8602 2.1523 2.1673 2.2651 2.2787 2.3634 2.4146 2.8113 2.8377 2.8562 2.9119 3.1732 3.1781 3.2014 3.2084 3.4589 3.4652 3.5038 3.5297 3.8950 3.9172 6.3228 6.4051 6.8951 6.8967 7.4031 7.4315 7.9716 8.1111 8.8689 8.9255 9.0225 9.3014 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 =-0.5000-0.4896-0.4797 ( 7058 PWs) bands (ev): -13.2841 -13.2841 -12.9221 -12.9221 -12.7537 -12.7537 -12.7517 -12.7517 -12.4348 -12.4348 -12.4163 -12.4163 -5.0554 -5.0554 -5.0134 -5.0134 -5.0089 -5.0089 -4.2456 -4.2456 -0.2525 -0.2525 0.0958 0.0958 0.4919 0.4919 0.5347 0.5347 1.1759 1.1759 1.4674 1.4674 1.5096 1.5096 1.9176 1.9176 2.1017 2.1017 2.4062 2.4062 2.4933 2.4933 2.8484 2.8484 2.8710 2.8710 2.8849 2.8849 2.9540 2.9540 3.4744 3.4744 3.5171 3.5171 3.9320 3.9320 6.3270 6.3270 6.5770 6.5770 7.3958 7.3958 7.6651 7.6651 9.0599 9.0599 9.2375 9.2375 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 5.1217 ev ! total energy = -238.91572716 Ry Harris-Foulkes estimate = -238.91572716 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.68760818 Ry hartree contribution = 82.13531494 Ry xc contribution = -55.40923986 Ry ewald contribution = -161.95419406 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Bi2O3.save init_run : 3.50s CPU 3.88s WALL ( 1 calls) electrons : 184.51s CPU 195.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.07s CPU 3.27s WALL ( 1 calls) potinit : 0.11s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 160.52s CPU 169.21s WALL ( 20 calls) sum_band : 22.59s CPU 24.45s WALL ( 20 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.17s CPU 0.18s WALL ( 21 calls) newd : 0.92s CPU 0.93s WALL ( 21 calls) mix_rho : 0.16s CPU 0.18s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.32s WALL ( 1476 calls) cegterg : 156.69s CPU 165.34s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.48s WALL ( 720 calls) addusdens : 0.42s CPU 0.43s WALL ( 20 calls) Called by *egterg: h_psi : 108.47s CPU 114.43s WALL ( 2542 calls) s_psi : 4.84s CPU 4.89s WALL ( 2542 calls) g_psi : 0.23s CPU 0.24s WALL ( 1786 calls) cdiaghg : 27.22s CPU 26.58s WALL ( 2506 calls) cegterg:over : 7.82s CPU 7.21s WALL ( 1786 calls) cegterg:upda : 2.87s CPU 3.75s WALL ( 1786 calls) cegterg:last : 1.53s CPU 1.88s WALL ( 720 calls) Called by h_psi: h_psi:vloc : 98.82s CPU 103.53s WALL ( 2542 calls) h_psi:vnl : 9.59s CPU 10.72s WALL ( 2542 calls) add_vuspsi : 3.83s CPU 4.89s WALL ( 2542 calls) General routines calbec : 7.90s CPU 7.91s WALL ( 3262 calls) fft : 0.45s CPU 0.49s WALL ( 635 calls) ffts : 0.09s CPU 0.06s WALL ( 164 calls) fftw : 116.81s CPU 118.56s WALL ( 603780 calls) interpolate : 0.18s CPU 0.18s WALL ( 164 calls) Parallel routines fft_scatter : 111.57s CPU 81.34s WALL ( 604579 calls) PWSCF : 3m12.39s CPU 3m26.75s WALL This run was terminated on: 1:37:37 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=