Program PWSCF v.5.1.1 starts on 16Jul2015 at 17:43:17 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 102 67 19 4396 2304 365 Max 103 68 20 4401 2323 368 Sum 3295 2157 637 140791 74015 11739 bravais-lattice index = 14 lattice parameter (alat) = 12.4828 a.u. unit-cell volume = 1549.5825 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.482846 celldm(2)= 1.000000 celldm(3)= 0.920002 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500157 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500157 0.865935 0.000000 ) a(3) = ( 0.000000 0.000000 0.920002 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577592 -0.000000 ) b(2) = ( 0.000000 1.154822 -0.000000 ) b(3) = ( 0.000000 0.000000 1.086954 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 30 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 0.2717385), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5434771), wk = 0.0156250 k( 4) = ( 0.0000000 0.2887054 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2887054 0.2717385), wk = 0.0625000 k( 6) = ( 0.0000000 0.2887054 -0.5434771), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5774108 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5774108 0.2717385), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5774108 -0.5434771), wk = 0.0156250 k( 10) = ( 0.2500000 0.1443981 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1443981 0.2717385), wk = 0.0625000 k( 12) = ( 0.2500000 0.1443981 -0.5434771), wk = 0.0312500 k( 13) = ( 0.2500000 0.4331034 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4331034 0.2717385), wk = 0.0625000 k( 15) = ( 0.2500000 0.4331034 -0.5434771), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330127 0.2717385), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330127 -0.5434771), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1443073 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1443073 0.2717385), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1443073 -0.5434771), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2887961 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2887961 0.2717385), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2887961 -0.5434771), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0000907 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0000907 0.2717385), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0000907 -0.5434771), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8662069 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8662069 0.2717385), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8662069 -0.5434771), 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 = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 140791 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 74015 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 600, 84) NL pseudopotentials 0.70 Mb ( 300, 152) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4401) G-vector shells 0.02 Mb ( 2245) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 600, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.39 Mb ( 152, 2, 84) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 69.99806, renormalised to 70.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 74.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.7 secs total energy = -458.24744236 Ry Harris-Foulkes estimate = -458.38774864 Ry estimated scf accuracy < 0.33296748 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.8 secs total energy = -458.30108640 Ry Harris-Foulkes estimate = -458.36685814 Ry estimated scf accuracy < 0.25063513 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.3 secs total energy = -458.32724380 Ry Harris-Foulkes estimate = -458.33026105 Ry estimated scf accuracy < 0.01563567 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 63.6 secs total energy = -458.32890683 Ry Harris-Foulkes estimate = -458.32920361 Ry estimated scf accuracy < 0.00300548 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 73.3 secs total energy = -458.32919274 Ry Harris-Foulkes estimate = -458.32914945 Ry estimated scf accuracy < 0.00113682 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 85.1 secs total energy = -458.32922587 Ry Harris-Foulkes estimate = -458.32923913 Ry estimated scf accuracy < 0.00023510 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 95.2 secs total energy = -458.32924897 Ry Harris-Foulkes estimate = -458.32925166 Ry estimated scf accuracy < 0.00001708 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 1.1 total cpu time spent up to now is 105.0 secs total energy = -458.32925078 Ry Harris-Foulkes estimate = -458.32925080 Ry estimated scf accuracy < 0.00000241 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 116.4 secs total energy = -458.32925100 Ry Harris-Foulkes estimate = -458.32925104 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 127.6 secs total energy = -458.32925107 Ry Harris-Foulkes estimate = -458.32925107 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 140.2 secs total energy = -458.32925108 Ry Harris-Foulkes estimate = -458.32925108 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 150.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9279 PWs) bands (ev): -55.5063 -55.5063 -55.4656 -55.4656 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8602 -28.8602 -28.7937 -28.7937 -28.6959 -28.6959 -10.3772 -10.3772 -9.7514 -9.7514 -9.6661 -9.6661 -9.5867 -9.5867 -9.5179 -9.5179 -9.2827 -9.2827 -0.3284 -0.3284 0.0162 0.0162 0.2697 0.2697 0.4362 0.4362 1.3502 1.3502 1.5407 1.5407 1.5939 1.5939 1.6963 1.6963 1.9866 1.9866 2.0756 2.0756 2.1010 2.1010 2.2039 2.2039 2.2970 2.2970 2.3562 2.3562 3.2145 3.2145 3.3144 3.3144 3.8866 3.8866 3.9019 3.9019 4.1025 4.1025 5.9277 5.9277 5.9615 5.9615 6.2072 6.2072 6.3234 6.3234 7.3051 7.3051 7.4883 7.4883 7.7668 7.7668 8.2800 8.2800 8.4772 8.4772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9378 0.9378 0.5577 0.5577 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 0.0000 0.2717 ( 9188 PWs) bands (ev): -55.5024 -55.5024 -55.4689 -55.4689 -31.3613 -31.3607 -31.2875 -31.2869 -28.9558 -28.9550 -28.8531 -28.8530 -28.8007 -28.8007 -28.7311 -28.7302 -10.2744 -10.2739 -9.7364 -9.7356 -9.7018 -9.7015 -9.6560 -9.6533 -9.5322 -9.5322 -9.3021 -9.3011 -0.0698 -0.0663 0.3800 0.3805 0.4154 0.4317 0.6022 0.6049 1.1883 1.2065 1.2590 1.2621 1.3101 1.3251 1.5506 1.6048 1.6486 1.6527 1.7920 1.8650 1.8753 1.8984 2.2637 2.2810 2.6640 2.7177 2.8154 2.8551 2.9579 2.9641 3.0288 3.0486 3.5781 3.5855 3.8534 3.8561 4.6459 4.6490 5.8656 5.8978 5.9495 5.9519 6.1421 6.1798 6.2668 6.2698 7.0710 7.0772 7.6841 7.6908 7.8469 7.8480 8.3766 8.3853 8.5697 8.5722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9927 0.7521 0.7184 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 0.0000-0.5435 ( 9242 PWs) bands (ev): -55.4977 -55.4977 -55.4740 -55.4740 -31.3448 -31.3448 -31.3003 -31.3003 -28.9129 -28.9129 -28.8433 -28.8433 -28.8106 -28.8106 -28.7793 -28.7793 -10.0782 -10.0782 -9.9098 -9.9098 -9.7168 -9.7168 -9.6478 -9.6478 -9.5492 -9.5492 -9.3164 -9.3164 0.5014 0.5014 0.6511 0.6511 0.6890 0.6890 0.8900 0.8900 0.9276 0.9276 1.0921 1.0921 1.2410 1.2410 1.3830 1.3830 1.4491 1.4491 1.5697 1.5697 1.6680 1.6680 1.7878 1.7878 2.5411 2.5411 2.6810 2.6810 3.2505 3.2505 3.4307 3.4307 3.4676 3.4676 3.7385 3.7385 5.2398 5.2398 5.8977 5.8977 5.9615 5.9615 6.0381 6.0381 6.1356 6.1356 6.2110 6.2110 8.1951 8.1951 8.3842 8.3842 8.4202 8.4202 8.5823 8.5823 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.5565 0.5565 0.0045 0.0045 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 0.2887-0.0000 ( 9228 PWs) bands (ev): -55.5061 -55.5061 -55.4654 -55.4654 -31.3730 -31.3730 -31.2785 -31.2785 -28.9843 -28.9843 -28.8601 -28.8601 -28.7937 -28.7937 -28.6958 -28.6958 -10.3035 -10.3034 -9.7700 -9.7666 -9.7078 -9.7037 -9.5768 -9.5763 -9.5353 -9.5343 -9.3160 -9.3158 -0.2579 -0.2577 0.1493 0.1498 0.3547 0.3565 0.6058 0.6061 1.3532 1.3618 1.4303 1.4500 1.5672 1.5746 1.6412 1.6525 1.8701 1.8758 1.9085 1.9240 2.0380 2.0566 2.1721 2.1727 2.2900 2.2945 2.6661 2.6903 2.9302 2.9426 3.3626 3.3780 3.5749 3.5925 3.7777 3.7791 4.1284 4.1348 5.9141 5.9148 5.9542 5.9558 6.0391 6.0410 6.3161 6.3191 7.4762 7.4767 7.6389 7.6411 7.8899 7.8915 8.3994 8.4023 8.5524 8.5574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9749 0.6824 0.6560 0.0042 0.0036 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 0.2887 0.2717 ( 9260 PWs) bands (ev): -55.5026 -55.5026 -55.4692 -55.4692 -31.3614 -31.3608 -31.2876 -31.2870 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7303 -10.2068 -10.2063 -9.7604 -9.7567 -9.7162 -9.7120 -9.6468 -9.6414 -9.5607 -9.5600 -9.3340 -9.3323 -0.0506 -0.0466 0.3816 0.3938 0.4950 0.5014 0.7642 0.7743 1.0135 1.0334 1.1630 1.2079 1.3143 1.3385 1.5021 1.5368 1.6768 1.6804 1.8187 1.8439 1.9910 2.0165 2.4588 2.4677 2.5930 2.6036 2.7156 2.7327 2.9200 2.9334 3.2244 3.2615 3.3580 3.3993 3.7106 3.7300 4.7291 4.7313 5.8480 5.8922 5.9360 5.9512 6.0346 6.0724 6.2452 6.2566 7.1700 7.1788 7.6097 7.6201 7.7826 7.7888 8.3565 8.3684 8.5642 8.5661 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9952 0.8909 0.7284 0.0058 0.0004 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 0.2887-0.5435 ( 9264 PWs) bands (ev): -55.4978 -55.4978 -55.4741 -55.4741 -31.3448 -31.3448 -31.3003 -31.3003 -28.9129 -28.9129 -28.8434 -28.8434 -28.8107 -28.8107 -28.7793 -28.7793 -10.0272 -10.0264 -9.8634 -9.8627 -9.7438 -9.7395 -9.6801 -9.6767 -9.5747 -9.5732 -9.3452 -9.3443 0.3364 0.3366 0.4600 0.4662 0.6849 0.7037 0.8559 0.8904 0.9834 1.0027 1.1399 1.1924 1.2236 1.2262 1.2968 1.3473 1.4184 1.4842 1.6098 1.6775 1.8354 1.8437 1.9122 1.9297 2.8284 2.8426 2.9306 2.9528 3.1640 3.1937 3.2583 3.3277 3.3687 3.3892 3.6329 3.6599 5.3122 5.3140 5.8406 5.8488 5.9468 5.9811 5.9898 5.9995 6.0824 6.1041 6.3630 6.3713 7.9042 7.9157 8.0793 8.0900 8.2382 8.2504 8.4289 8.4409 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.7874 0.2294 0.1361 0.0715 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9242 PWs) bands (ev): -55.5061 -55.5061 -55.4655 -55.4655 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8601 -28.8601 -28.7937 -28.7937 -28.6958 -28.6958 -10.2046 -10.2046 -9.8138 -9.8138 -9.7349 -9.7349 -9.6050 -9.6050 -9.5285 -9.5285 -9.3408 -9.3408 -0.2137 -0.2137 0.3268 0.3268 0.5240 0.5240 0.9504 0.9504 1.2828 1.2828 1.3968 1.3968 1.4729 1.4729 1.4922 1.4922 1.7694 1.7694 1.8483 1.8483 1.9220 1.9220 2.0279 2.0279 2.1877 2.1877 2.5899 2.5899 3.1314 3.1314 3.2389 3.2389 3.5511 3.5511 3.8735 3.8735 4.0799 4.0799 5.7532 5.7532 5.9174 5.9174 5.9527 5.9527 6.3028 6.3028 7.5156 7.5156 7.8891 7.8891 8.0395 8.0395 8.4443 8.4443 8.8662 8.8662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9697 0.9697 0.7062 0.7062 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 = 0.0000-0.5774 0.2717 ( 9266 PWs) bands (ev): -55.5026 -55.5026 -55.4693 -55.4693 -31.3614 -31.3608 -31.2876 -31.2870 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7302 -10.1144 -10.1142 -9.8094 -9.8066 -9.7306 -9.7273 -9.6309 -9.6237 -9.5939 -9.5903 -9.3641 -9.3617 -0.0343 -0.0283 0.4675 0.4911 0.6251 0.6494 0.7972 0.8007 0.9748 0.9799 1.1275 1.2172 1.2797 1.3268 1.3535 1.3815 1.6518 1.6599 1.7749 1.7839 2.2008 2.2331 2.3059 2.3394 2.5565 2.5949 2.6396 2.7093 2.9178 2.9534 3.2526 3.2838 3.3985 3.4192 3.7698 3.7783 4.7378 4.7402 5.7320 5.7572 5.9120 5.9271 5.9800 5.9917 6.2275 6.2418 7.2430 7.2513 7.6595 7.6729 7.8335 7.8357 8.3488 8.3624 8.5179 8.5203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9403 0.2440 0.1201 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 = 0.0000-0.5774-0.5435 ( 9256 PWs) bands (ev): -55.4979 -55.4979 -55.4739 -55.4739 -31.3447 -31.3447 -31.3004 -31.3004 -28.9128 -28.9128 -28.8435 -28.8435 -28.8106 -28.8106 -28.7794 -28.7794 -9.9511 -9.9511 -9.8043 -9.8043 -9.7886 -9.7886 -9.7087 -9.7087 -9.6096 -9.6096 -9.3769 -9.3769 0.2873 0.2873 0.4060 0.4060 0.6613 0.6613 0.8168 0.8168 0.9028 0.9028 1.0321 1.0321 1.2154 1.2154 1.3964 1.3964 1.5604 1.5604 1.7787 1.7787 1.9550 1.9550 2.0177 2.0177 2.9666 2.9666 3.0215 3.0215 3.1914 3.1914 3.3143 3.3143 3.4169 3.4169 3.6240 3.6240 5.4008 5.4008 5.7339 5.7339 5.9142 5.9142 5.9907 5.9907 6.0806 6.0806 6.4304 6.4304 7.6913 7.6913 7.8467 7.8467 8.0903 8.0903 8.2795 8.2795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.1283 0.1283 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1444-0.0000 ( 9228 PWs) bands (ev): -55.5061 -55.5061 -55.4654 -55.4654 -31.3730 -31.3730 -31.2785 -31.2785 -28.9843 -28.9843 -28.8601 -28.8601 -28.7937 -28.7937 -28.6958 -28.6958 -10.3035 -10.3034 -9.7700 -9.7666 -9.7078 -9.7037 -9.5768 -9.5763 -9.5353 -9.5343 -9.3160 -9.3158 -0.2579 -0.2577 0.1493 0.1498 0.3547 0.3565 0.6058 0.6061 1.3532 1.3618 1.4303 1.4500 1.5672 1.5746 1.6412 1.6525 1.8701 1.8758 1.9085 1.9240 2.0380 2.0566 2.1721 2.1727 2.2900 2.2945 2.6661 2.6903 2.9302 2.9426 3.3626 3.3780 3.5749 3.5925 3.7777 3.7791 4.1284 4.1348 5.9141 5.9148 5.9542 5.9558 6.0391 6.0409 6.3161 6.3191 7.4762 7.4767 7.6389 7.6411 7.8899 7.8915 8.3994 8.4023 8.5524 8.5574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9749 0.6824 0.6560 0.0042 0.0036 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 0.1444 0.2717 ( 9260 PWs) bands (ev): -55.5026 -55.5026 -55.4692 -55.4692 -31.3614 -31.3608 -31.2876 -31.2870 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7303 -10.2068 -10.2063 -9.7604 -9.7567 -9.7162 -9.7120 -9.6468 -9.6414 -9.5607 -9.5600 -9.3340 -9.3323 -0.0506 -0.0466 0.3816 0.3938 0.4950 0.5014 0.7642 0.7743 1.0135 1.0334 1.1630 1.2079 1.3143 1.3385 1.5021 1.5368 1.6768 1.6804 1.8187 1.8439 1.9910 2.0165 2.4588 2.4677 2.5930 2.6036 2.7156 2.7327 2.9200 2.9334 3.2244 3.2615 3.3580 3.3993 3.7106 3.7300 4.7291 4.7313 5.8480 5.8922 5.9360 5.9512 6.0346 6.0724 6.2452 6.2566 7.1700 7.1788 7.6097 7.6201 7.7826 7.7888 8.3565 8.3684 8.5642 8.5661 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9952 0.8908 0.7284 0.0058 0.0004 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 0.1444-0.5435 ( 9264 PWs) bands (ev): -55.4978 -55.4978 -55.4741 -55.4741 -31.3448 -31.3448 -31.3003 -31.3003 -28.9129 -28.9129 -28.8434 -28.8434 -28.8107 -28.8107 -28.7793 -28.7793 -10.0272 -10.0264 -9.8634 -9.8627 -9.7438 -9.7395 -9.6801 -9.6767 -9.5747 -9.5732 -9.3452 -9.3443 0.3364 0.3366 0.4600 0.4662 0.6849 0.7037 0.8559 0.8904 0.9834 1.0027 1.1399 1.1924 1.2236 1.2262 1.2968 1.3473 1.4184 1.4842 1.6098 1.6775 1.8354 1.8437 1.9122 1.9297 2.8284 2.8426 2.9306 2.9528 3.1640 3.1937 3.2583 3.3277 3.3687 3.3892 3.6329 3.6599 5.3122 5.3140 5.8406 5.8488 5.9468 5.9811 5.9898 5.9995 6.0824 6.1041 6.3630 6.3713 7.9042 7.9157 8.0793 8.0900 8.2382 8.2504 8.4289 8.4409 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.7874 0.2293 0.1361 0.0715 0.0002 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 0.4331-0.0000 ( 9270 PWs) bands (ev): -55.5062 -55.5062 -55.4656 -55.4656 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8602 -28.8602 -28.7937 -28.7937 -28.6958 -28.6958 -10.2066 -10.2066 -9.7930 -9.7930 -9.7578 -9.7578 -9.5857 -9.5857 -9.5445 -9.5445 -9.3401 -9.3401 -0.1352 -0.1352 0.3231 0.3231 0.4420 0.4420 0.8650 0.8650 1.2847 1.2847 1.3563 1.3563 1.4751 1.4751 1.5321 1.5321 1.6594 1.6594 1.8519 1.8519 1.9238 1.9238 2.2538 2.2538 2.3333 2.3333 2.5885 2.5885 3.0046 3.0046 3.1959 3.1959 3.4942 3.4942 3.8970 3.8970 4.0743 4.0743 5.8490 5.8490 5.9266 5.9266 5.9561 5.9561 6.2173 6.2173 7.7034 7.7034 7.7816 7.7816 7.9659 7.9659 8.6397 8.6397 8.7179 8.7179 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9424 0.9424 0.6509 0.6509 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 0.4331 0.2717 ( 9254 PWs) bands (ev): -55.5025 -55.5025 -55.4692 -55.4692 -31.3614 -31.3608 -31.2875 -31.2869 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7302 -10.1174 -10.1171 -9.7830 -9.7819 -9.7558 -9.7529 -9.6252 -9.6183 -9.5938 -9.5936 -9.3654 -9.3630 0.0187 0.0228 0.4970 0.4986 0.5494 0.5534 0.8296 0.8478 0.9738 1.0039 1.0424 1.0700 1.2792 1.3092 1.3906 1.4272 1.6155 1.6221 1.8730 1.8839 2.1323 2.1369 2.3495 2.3553 2.5479 2.5951 2.6589 2.7091 3.0503 3.0767 3.1662 3.1717 3.3736 3.4033 3.8082 3.8164 4.7330 4.7346 5.7877 5.8300 5.9128 5.9205 5.9818 6.0103 6.1659 6.1812 7.2609 7.2677 7.6401 7.6537 7.7331 7.7348 8.3345 8.3472 8.6840 8.6846 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9783 0.9625 0.2209 0.0335 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 0.4331-0.5435 ( 9260 PWs) bands (ev): -55.4978 -55.4978 -55.4740 -55.4740 -31.3448 -31.3448 -31.3004 -31.3004 -28.9129 -28.9129 -28.8435 -28.8435 -28.8107 -28.8107 -28.7794 -28.7794 -9.9564 -9.9564 -9.8054 -9.8054 -9.7683 -9.7683 -9.7257 -9.7257 -9.6033 -9.6033 -9.3804 -9.3804 0.3445 0.3445 0.4604 0.4604 0.6227 0.6227 0.7646 0.7646 0.8378 0.8378 0.9588 0.9588 1.3483 1.3483 1.4367 1.4367 1.5887 1.5887 1.6611 1.6611 1.9441 1.9441 2.0146 2.0146 2.9819 2.9819 3.0510 3.0510 3.1866 3.1866 3.2852 3.2852 3.4287 3.4287 3.6664 3.6664 5.3915 5.3915 5.7728 5.7728 5.9291 5.9291 5.9533 5.9533 6.0633 6.0633 6.4266 6.4266 7.7076 7.7076 7.8846 7.8846 8.0872 8.0872 8.2700 8.2700 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9315 0.9315 0.6966 0.6966 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 9268 PWs) bands (ev): -55.5062 -55.5062 -55.4656 -55.4656 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8602 -28.8602 -28.7937 -28.7937 -28.6958 -28.6958 -10.1986 -10.1985 -9.8041 -9.8012 -9.7442 -9.7401 -9.6293 -9.6280 -9.5408 -9.5406 -9.3146 -9.3145 -0.1029 -0.1028 0.3340 0.3361 0.4384 0.4423 0.7784 0.7796 1.3016 1.3099 1.3920 1.4008 1.4711 1.4771 1.5067 1.5129 1.6607 1.6645 1.7124 1.7126 1.9806 1.9877 2.2446 2.2463 2.3472 2.3472 2.6877 2.7024 3.0272 3.0388 3.1433 3.1447 3.5297 3.5326 3.8601 3.8646 4.0668 4.0695 5.8929 5.8934 5.9447 5.9470 5.9776 5.9792 6.1487 6.1530 7.5725 7.5739 7.8206 7.8230 8.0400 8.0408 8.5323 8.5347 8.8046 8.8066 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9947 0.8119 0.7849 0.2775 0.2546 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 = 0.2500-0.4330 0.2717 ( 9255 PWs) bands (ev): -55.5025 -55.5025 -55.4692 -55.4692 -31.3614 -31.3608 -31.2875 -31.2869 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7302 -10.1100 -10.1095 -9.8006 -9.7977 -9.7376 -9.7333 -9.6428 -9.6391 -9.6048 -9.6001 -9.3465 -9.3442 0.0453 0.0490 0.4724 0.4945 0.5296 0.5409 0.7656 0.7897 0.9714 0.9853 1.0393 1.0809 1.2243 1.2760 1.5333 1.5481 1.6085 1.6238 1.8653 1.8976 2.0911 2.1022 2.3956 2.4062 2.5434 2.5800 2.6628 2.7195 3.0758 3.0989 3.1619 3.1998 3.3635 3.3765 3.7608 3.7679 4.7289 4.7323 5.8157 5.8687 5.9240 5.9432 5.9789 6.0285 6.1278 6.1389 7.2427 7.2525 7.5926 7.6032 7.7810 7.7866 8.4209 8.4282 8.5945 8.5977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9517 0.8285 0.2594 0.0090 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 = 0.2500-0.4330-0.5435 ( 9260 PWs) bands (ev): -55.4978 -55.4978 -55.4740 -55.4740 -31.3448 -31.3448 -31.3004 -31.3004 -28.9129 -28.9129 -28.8435 -28.8435 -28.8107 -28.8107 -28.7794 -28.7793 -9.9537 -9.9522 -9.7996 -9.7981 -9.7864 -9.7853 -9.7085 -9.7060 -9.6269 -9.6249 -9.3686 -9.3678 0.3167 0.3210 0.4504 0.4569 0.5918 0.6264 0.7040 0.7425 0.8077 0.8457 0.9282 0.9542 1.3925 1.4269 1.4806 1.5141 1.6193 1.6548 1.7254 1.8039 1.8266 1.8630 2.0064 2.0130 2.9609 2.9681 3.0594 3.0938 3.1683 3.1829 3.2957 3.3548 3.4030 3.4087 3.5689 3.5932 5.3750 5.3768 5.8012 5.8058 5.9268 5.9272 5.9476 5.9535 6.0691 6.0718 6.4149 6.4154 7.8106 7.8166 7.9743 7.9760 7.9858 7.9904 8.1729 8.1771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9414 0.9400 0.7773 0.6941 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.0000 ( 9228 PWs) bands (ev): -55.5061 -55.5061 -55.4654 -55.4654 -31.3730 -31.3730 -31.2785 -31.2785 -28.9843 -28.9843 -28.8601 -28.8601 -28.7937 -28.7936 -28.6958 -28.6958 -10.2987 -10.2986 -9.7706 -9.7682 -9.6928 -9.6864 -9.6038 -9.5963 -9.5613 -9.5577 -9.2872 -9.2870 -0.2232 -0.2229 0.1547 0.1550 0.3079 0.3098 0.5948 0.5962 1.4027 1.4263 1.4475 1.4487 1.5098 1.5378 1.6461 1.6493 1.8192 1.8319 1.8716 1.8855 2.0729 2.0821 2.1437 2.1587 2.3565 2.3565 2.6204 2.6297 2.9528 2.9739 3.3941 3.4457 3.5704 3.6011 3.7895 3.7909 4.1273 4.1290 5.9179 5.9200 5.9541 5.9579 6.0950 6.1051 6.2499 6.2616 7.3307 7.3332 7.7425 7.7497 7.9075 7.9118 8.2912 8.2977 8.6383 8.6458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9637 0.6838 0.6204 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 0.0000 k = 0.2500-0.1443 0.2717 ( 9259 PWs) bands (ev): -55.5026 -55.5026 -55.4692 -55.4692 -31.3614 -31.3608 -31.2876 -31.2870 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7303 -10.2027 -10.2021 -9.7662 -9.7649 -9.6936 -9.6884 -9.6654 -9.6590 -9.5819 -9.5802 -9.3149 -9.3134 -0.0282 -0.0259 0.3638 0.3767 0.4511 0.4566 0.7947 0.8058 0.9962 1.0070 1.1567 1.2180 1.3104 1.3332 1.4684 1.5160 1.7298 1.7449 1.7910 1.8242 2.0199 2.0324 2.4513 2.4702 2.6197 2.6504 2.7174 2.7557 2.9069 2.9355 3.2333 3.2672 3.3560 3.4099 3.6646 3.6820 4.7202 4.7250 5.8506 5.8872 5.9572 5.9643 6.0675 6.1071 6.2049 6.2144 7.1586 7.1645 7.6450 7.6557 7.7658 7.7728 8.3790 8.3876 8.5157 8.5253 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9966 0.6322 0.5062 0.0005 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 = 0.2500-0.1443-0.5435 ( 9264 PWs) bands (ev): -55.4978 -55.4978 -55.4741 -55.4741 -31.3448 -31.3448 -31.3003 -31.3003 -28.9129 -28.9129 -28.8434 -28.8434 -28.8107 -28.8107 -28.7793 -28.7793 -10.0262 -10.0253 -9.8584 -9.8571 -9.7557 -9.7523 -9.6681 -9.6657 -9.5904 -9.5880 -9.3351 -9.3339 0.3170 0.3273 0.4563 0.4699 0.6010 0.6561 0.8047 0.8076 0.9655 0.9684 1.1362 1.1801 1.3200 1.3310 1.4103 1.4680 1.5034 1.5534 1.6893 1.6909 1.7552 1.7669 1.8792 1.8929 2.8217 2.8310 2.9381 2.9575 3.1379 3.1772 3.3194 3.3553 3.3807 3.3870 3.5626 3.5660 5.2983 5.3046 5.8507 5.8791 5.9421 5.9722 5.9885 6.0049 6.0858 6.1152 6.3474 6.3582 8.0523 8.0627 8.0998 8.1105 8.1893 8.2031 8.3189 8.3295 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9981 0.8393 0.3633 0.1473 0.0490 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 =-0.5000-0.2888 0.0000 ( 9242 PWs) bands (ev): -55.5061 -55.5061 -55.4655 -55.4655 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8601 -28.8601 -28.7937 -28.7937 -28.6958 -28.6958 -10.2046 -10.2046 -9.8138 -9.8138 -9.7349 -9.7349 -9.6050 -9.6050 -9.5285 -9.5285 -9.3408 -9.3408 -0.2137 -0.2137 0.3268 0.3268 0.5240 0.5240 0.9504 0.9504 1.2828 1.2828 1.3968 1.3968 1.4729 1.4729 1.4922 1.4922 1.7694 1.7694 1.8483 1.8483 1.9220 1.9220 2.0279 2.0279 2.1877 2.1877 2.5899 2.5899 3.1314 3.1314 3.2389 3.2389 3.5511 3.5511 3.8735 3.8735 4.0799 4.0799 5.7532 5.7532 5.9174 5.9174 5.9527 5.9527 6.3028 6.3028 7.5156 7.5156 7.8891 7.8891 8.0395 8.0395 8.4443 8.4443 8.8662 8.8662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9697 0.9697 0.7062 0.7062 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 =-0.5000-0.2888 0.2717 ( 9266 PWs) bands (ev): -55.5026 -55.5026 -55.4693 -55.4693 -31.3614 -31.3608 -31.2876 -31.2870 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7302 -10.1144 -10.1142 -9.8094 -9.8066 -9.7306 -9.7273 -9.6309 -9.6237 -9.5939 -9.5903 -9.3641 -9.3617 -0.0343 -0.0283 0.4675 0.4911 0.6251 0.6494 0.7972 0.8007 0.9748 0.9799 1.1275 1.2172 1.2797 1.3268 1.3535 1.3815 1.6518 1.6599 1.7749 1.7839 2.2008 2.2331 2.3059 2.3394 2.5565 2.5949 2.6396 2.7093 2.9178 2.9534 3.2526 3.2838 3.3985 3.4192 3.7698 3.7783 4.7378 4.7402 5.7320 5.7572 5.9120 5.9271 5.9800 5.9917 6.2275 6.2418 7.2430 7.2513 7.6595 7.6729 7.8335 7.8357 8.3488 8.3624 8.5179 8.5203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9403 0.2440 0.1201 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 =-0.5000-0.2888-0.5435 ( 9256 PWs) bands (ev): -55.4979 -55.4979 -55.4739 -55.4739 -31.3447 -31.3447 -31.3004 -31.3004 -28.9128 -28.9128 -28.8435 -28.8435 -28.8106 -28.8106 -28.7794 -28.7794 -9.9511 -9.9511 -9.8043 -9.8043 -9.7886 -9.7886 -9.7087 -9.7087 -9.6096 -9.6096 -9.3769 -9.3769 0.2873 0.2873 0.4060 0.4060 0.6613 0.6613 0.8168 0.8168 0.9028 0.9028 1.0321 1.0321 1.2154 1.2154 1.3964 1.3964 1.5604 1.5604 1.7787 1.7787 1.9550 1.9550 2.0177 2.0177 2.9666 2.9666 3.0215 3.0215 3.1914 3.1914 3.3143 3.3143 3.4169 3.4169 3.6240 3.6240 5.4008 5.4008 5.7339 5.7339 5.9142 5.9142 5.9907 5.9907 6.0806 6.0806 6.4304 6.4304 7.6913 7.6913 7.8467 7.8467 8.0903 8.0903 8.2795 8.2795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.1283 0.1283 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0001 0.0000 ( 9268 PWs) bands (ev): -55.5062 -55.5062 -55.4656 -55.4656 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8602 -28.8602 -28.7937 -28.7937 -28.6958 -28.6958 -10.1986 -10.1985 -9.8041 -9.8012 -9.7442 -9.7401 -9.6293 -9.6280 -9.5408 -9.5406 -9.3146 -9.3145 -0.1029 -0.1028 0.3340 0.3361 0.4384 0.4423 0.7784 0.7796 1.3016 1.3099 1.3920 1.4008 1.4711 1.4771 1.5067 1.5129 1.6607 1.6645 1.7124 1.7126 1.9806 1.9877 2.2446 2.2463 2.3472 2.3472 2.6877 2.7024 3.0272 3.0388 3.1433 3.1447 3.5297 3.5326 3.8601 3.8646 4.0668 4.0695 5.8929 5.8934 5.9447 5.9470 5.9776 5.9792 6.1487 6.1530 7.5725 7.5739 7.8206 7.8230 8.0400 8.0408 8.5323 8.5347 8.8046 8.8066 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9947 0.8119 0.7849 0.2775 0.2546 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 =-0.5000-0.0001 0.2717 ( 9255 PWs) bands (ev): -55.5025 -55.5025 -55.4692 -55.4692 -31.3614 -31.3608 -31.2875 -31.2869 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7302 -10.1100 -10.1095 -9.8006 -9.7977 -9.7376 -9.7333 -9.6428 -9.6391 -9.6048 -9.6001 -9.3465 -9.3442 0.0453 0.0490 0.4724 0.4945 0.5296 0.5409 0.7656 0.7897 0.9714 0.9853 1.0393 1.0809 1.2243 1.2760 1.5333 1.5481 1.6085 1.6238 1.8653 1.8976 2.0911 2.1022 2.3956 2.4062 2.5434 2.5800 2.6628 2.7195 3.0758 3.0989 3.1619 3.1998 3.3635 3.3765 3.7608 3.7679 4.7289 4.7323 5.8157 5.8687 5.9240 5.9432 5.9789 6.0285 6.1278 6.1389 7.2427 7.2525 7.5926 7.6032 7.7810 7.7866 8.4209 8.4282 8.5945 8.5977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9517 0.8285 0.2594 0.0090 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 =-0.5000-0.0001-0.5435 ( 9260 PWs) bands (ev): -55.4978 -55.4978 -55.4740 -55.4740 -31.3448 -31.3448 -31.3004 -31.3004 -28.9129 -28.9129 -28.8435 -28.8435 -28.8107 -28.8107 -28.7794 -28.7793 -9.9537 -9.9522 -9.7996 -9.7981 -9.7864 -9.7853 -9.7085 -9.7060 -9.6269 -9.6249 -9.3686 -9.3678 0.3167 0.3210 0.4504 0.4569 0.5918 0.6264 0.7040 0.7425 0.8077 0.8457 0.9282 0.9542 1.3925 1.4269 1.4806 1.5141 1.6193 1.6548 1.7254 1.8039 1.8266 1.8630 2.0064 2.0130 2.9609 2.9681 3.0594 3.0938 3.1683 3.1829 3.2957 3.3548 3.4030 3.4087 3.5689 3.5932 5.3750 5.3768 5.8012 5.8058 5.9268 5.9272 5.9476 5.9535 6.0691 6.0718 6.4149 6.4154 7.8106 7.8166 7.9743 7.9760 7.9858 7.9904 8.1729 8.1771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9414 0.9400 0.7773 0.6941 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8662 0.0000 ( 9242 PWs) bands (ev): -55.5061 -55.5061 -55.4655 -55.4655 -31.3731 -31.3731 -31.2785 -31.2785 -28.9844 -28.9844 -28.8601 -28.8601 -28.7937 -28.7937 -28.6958 -28.6958 -10.1875 -10.1875 -9.8304 -9.8304 -9.7048 -9.7048 -9.6556 -9.6556 -9.5590 -9.5590 -9.2892 -9.2892 -0.1464 -0.1464 0.3425 0.3425 0.4349 0.4349 0.8927 0.8927 1.2729 1.2729 1.3872 1.3872 1.5918 1.5918 1.6138 1.6138 1.6530 1.6530 1.7706 1.7706 1.8529 1.8529 1.9821 1.9821 2.1711 2.1711 2.7477 2.7477 3.0616 3.0616 3.3158 3.3158 3.6553 3.6553 3.8196 3.8196 4.0665 4.0665 5.8357 5.8357 5.9271 5.9271 5.9535 5.9535 6.2300 6.2300 7.3420 7.3420 8.0225 8.0225 8.0451 8.0451 8.2781 8.2781 9.0169 9.0169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9403 0.9403 0.6929 0.6929 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 =-0.5000-0.8662 0.2717 ( 9266 PWs) bands (ev): -55.5026 -55.5026 -55.4693 -55.4693 -31.3614 -31.3608 -31.2876 -31.2870 -28.9559 -28.9551 -28.8532 -28.8531 -28.8008 -28.8008 -28.7312 -28.7302 -10.0990 -10.0982 -9.8260 -9.8258 -9.7068 -9.7031 -9.6567 -9.6567 -9.6227 -9.6160 -9.3279 -9.3259 0.0060 0.0062 0.4622 0.4682 0.5649 0.5743 0.7285 0.7292 1.0015 1.0274 1.1081 1.1412 1.3098 1.3411 1.4297 1.4443 1.6491 1.6492 1.7854 1.8148 2.1959 2.2218 2.3482 2.3745 2.5807 2.5885 2.6776 2.7239 2.9966 3.0177 3.1856 3.2143 3.4238 3.4354 3.7019 3.7080 4.7245 4.7294 5.7831 5.8185 5.9260 5.9581 5.9795 5.9858 6.1752 6.1924 7.2070 7.2143 7.7001 7.7135 7.8109 7.8158 8.3162 8.3238 8.5497 8.5521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9446 0.6167 0.2511 0.1736 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 =-0.5000-0.8662-0.5435 ( 9256 PWs) bands (ev): -55.4979 -55.4979 -55.4739 -55.4739 -31.3447 -31.3447 -31.3004 -31.3004 -28.9128 -28.9128 -28.8435 -28.8435 -28.8106 -28.8106 -28.7794 -28.7794 -9.9427 -9.9427 -9.8220 -9.8220 -9.7743 -9.7743 -9.6870 -9.6870 -9.6576 -9.6576 -9.3545 -9.3545 0.2494 0.2494 0.3912 0.3912 0.5918 0.5918 0.7554 0.7554 0.8582 0.8582 0.9909 0.9909 1.4240 1.4240 1.5583 1.5583 1.6593 1.6593 1.7546 1.7546 1.8955 1.8955 2.0034 2.0034 2.9318 2.9318 3.0818 3.0818 3.1857 3.1857 3.3388 3.3388 3.3727 3.3727 3.4991 3.4991 5.3701 5.3701 5.7793 5.7793 5.9325 5.9325 5.9686 5.9686 6.0842 6.0842 6.4170 6.4170 7.8307 7.8307 7.9484 7.9484 7.9775 7.9775 8.1837 8.1837 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9138 0.9138 0.4274 0.4274 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9646 ev ! total energy = -458.32925108 Ry Harris-Foulkes estimate = -458.32925108 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.47634415 Ry hartree contribution = 148.07812571 Ry xc contribution = -90.98275825 Ry ewald contribution = -261.94682618 Ry smearing contrib. (-TS) = -0.00144821 Ry convergence has been achieved in 12 iterations Writing output data file MoBr3.save init_run : 4.24s CPU 4.65s WALL ( 1 calls) electrons : 138.40s CPU 144.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.59s CPU 3.77s WALL ( 1 calls) potinit : 0.10s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 113.05s CPU 118.08s WALL ( 13 calls) sum_band : 22.69s CPU 23.79s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.19s CPU 0.20s WALL ( 13 calls) newd : 2.33s CPU 2.33s WALL ( 13 calls) mix_rho : 0.15s CPU 0.17s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.26s WALL ( 810 calls) cegterg : 108.84s CPU 113.79s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.91s WALL ( 390 calls) addusdens : 1.17s CPU 1.17s WALL ( 13 calls) Called by *egterg: h_psi : 80.62s CPU 84.37s WALL ( 1083 calls) s_psi : 5.25s CPU 5.25s WALL ( 1083 calls) g_psi : 0.15s CPU 0.17s WALL ( 663 calls) cdiaghg : 12.09s CPU 11.92s WALL ( 1023 calls) cegterg:over : 5.15s CPU 5.01s WALL ( 663 calls) cegterg:upda : 2.15s CPU 2.37s WALL ( 663 calls) cegterg:last : 1.65s CPU 1.77s WALL ( 390 calls) Called by h_psi: h_psi:vloc : 72.47s CPU 76.07s WALL ( 1083 calls) h_psi:vnl : 8.08s CPU 8.16s WALL ( 1083 calls) add_vuspsi : 3.84s CPU 4.17s WALL ( 1083 calls) General routines calbec : 6.26s CPU 5.89s WALL ( 1473 calls) fft : 0.55s CPU 0.57s WALL ( 397 calls) ffts : 0.06s CPU 0.07s WALL ( 104 calls) fftw : 83.95s CPU 89.15s WALL ( 366576 calls) interpolate : 0.20s CPU 0.20s WALL ( 104 calls) Parallel routines fft_scatter : 44.50s CPU 51.75s WALL ( 367077 calls) PWSCF : 2m28.43s CPU 2m36.98s WALL This run was terminated on: 17:45:54 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=