Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:57:33 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 28 7 3902 1858 271 Max 46 29 8 3920 1891 287 Sum 3297 2025 569 281617 134787 20233 bravais-lattice index = 14 lattice parameter (alat) = 7.6339 a.u. unit-cell volume = 2821.5840 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.633926 celldm(2)= 2.184321 celldm(3)= 3.132035 celldm(4)= 0.374922 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.184321 0.000000 ) a(3) = ( 0.000000 1.174269 2.903573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.457808 -0.185148 ) b(3) = ( 0.000000 0.000000 0.344403 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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: /users/gautes/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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 S 6.00 32.06500 S( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5871345 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4517865 ) 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 and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1148011), wk = 0.0370370 k( 3) = ( 0.0000000 0.1526028 -0.0617159), wk = 0.0370370 k( 4) = ( 0.0000000 0.1526028 0.0530852), wk = 0.0370370 k( 5) = ( 0.0000000 0.1526028 -0.1765170), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0000000 0.1148011), wk = 0.0740741 k( 8) = ( 0.1666667 0.1526028 -0.0617159), wk = 0.0740741 k( 9) = ( 0.1666667 0.1526028 0.0530852), wk = 0.0740741 k( 10) = ( 0.1666667 0.1526028 -0.1765170), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.1148011), wk = 0.0740741 k( 13) = ( 0.3333333 0.1526028 -0.0617159), wk = 0.0740741 k( 14) = ( 0.3333333 0.1526028 0.0530852), wk = 0.0740741 k( 15) = ( 0.3333333 0.1526028 -0.1765170), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.1148011), wk = 0.0370370 k( 18) = ( -0.5000000 0.1526028 -0.0617159), wk = 0.0370370 k( 19) = ( -0.5000000 0.1526028 0.0530852), wk = 0.0370370 k( 20) = ( -0.5000000 0.1526028 -0.1765170), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 19) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 281617 G-vectors FFT dimensions: ( 45, 96, 144) Smooth grid: 134787 G-vectors FFT dimensions: ( 36, 75, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 492, 120) NL pseudopotentials 1.10 Mb ( 246, 292) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3903) G-vector shells 0.03 Mb ( 3903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 492, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.07 Mb ( 292, 2, 120) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 99.99941, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -378.42877123 Ry Harris-Foulkes estimate = -379.98582783 Ry estimated scf accuracy < 2.10263064 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 3.5 total cpu time spent up to now is 56.7 secs total energy = -378.40375122 Ry Harris-Foulkes estimate = -380.66020185 Ry estimated scf accuracy < 5.33678764 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs total energy = -379.43050159 Ry Harris-Foulkes estimate = -379.47890469 Ry estimated scf accuracy < 0.10494837 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.5 total cpu time spent up to now is 99.4 secs total energy = -379.45376339 Ry Harris-Foulkes estimate = -379.46306655 Ry estimated scf accuracy < 0.01897161 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.2 total cpu time spent up to now is 120.0 secs total energy = -379.45795822 Ry Harris-Foulkes estimate = -379.45873732 Ry estimated scf accuracy < 0.00164314 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.9 total cpu time spent up to now is 145.1 secs total energy = -379.45829042 Ry Harris-Foulkes estimate = -379.45847621 Ry estimated scf accuracy < 0.00037522 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 2.1 total cpu time spent up to now is 166.3 secs total energy = -379.45837746 Ry Harris-Foulkes estimate = -379.45842519 Ry estimated scf accuracy < 0.00011458 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 184.1 secs total energy = -379.45839942 Ry Harris-Foulkes estimate = -379.45840451 Ry estimated scf accuracy < 0.00001139 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.4 total cpu time spent up to now is 206.9 secs total energy = -379.45840234 Ry Harris-Foulkes estimate = -379.45840315 Ry estimated scf accuracy < 0.00000217 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 225.8 secs total energy = -379.45840279 Ry Harris-Foulkes estimate = -379.45840280 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-11, avg # of iterations = 2.8 total cpu time spent up to now is 245.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16893 PWs) bands (ev): -15.7386 -15.7386 -15.7106 -15.7106 -13.5719 -13.5719 -13.5494 -13.5494 -13.4129 -13.4129 -13.3161 -13.3161 -12.6935 -12.6935 -12.6537 -12.6537 -12.6110 -12.6110 -12.5323 -12.5323 -10.5813 -10.5813 -10.4636 -10.4636 -9.4324 -9.4324 -9.3688 -9.3688 -6.1989 -6.1989 -6.1829 -6.1829 -5.9876 -5.9876 -5.8473 -5.8473 -4.5262 -4.5262 -4.4689 -4.4689 -2.9477 -2.9477 -2.7268 -2.7268 -2.5460 -2.5460 -2.4697 -2.4697 -2.3552 -2.3552 -2.2613 -2.2613 -2.2193 -2.2193 -2.0872 -2.0872 -1.6546 -1.6546 -1.5094 -1.5094 -0.1946 -0.1946 -0.1625 -0.1625 -0.1124 -0.1124 -0.0300 -0.0300 0.0143 0.0143 0.2715 0.2715 0.3218 0.3218 0.4767 0.4767 0.6287 0.6287 0.7572 0.7572 0.8243 0.8243 0.9220 0.9220 1.0880 1.0880 1.1351 1.1351 1.2315 1.2315 1.2511 1.2511 1.6613 1.6613 1.7160 1.7160 2.5601 2.5601 2.5838 2.5838 5.0688 5.0688 5.2094 5.2094 5.6092 5.6092 5.9312 5.9312 6.1190 6.1190 6.3189 6.3189 6.9509 6.9509 7.1266 7.1266 7.2784 7.2784 7.3573 7.3574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1148 ( 16874 PWs) bands (ev): -15.7318 -15.7318 -15.7177 -15.7177 -13.5652 -13.5652 -13.5542 -13.5541 -13.3913 -13.3912 -13.3428 -13.3427 -12.6807 -12.6807 -12.6582 -12.6580 -12.5961 -12.5960 -12.5542 -12.5541 -10.5513 -10.5512 -10.4924 -10.4923 -9.4163 -9.4163 -9.3845 -9.3845 -6.1966 -6.1957 -6.1888 -6.1875 -5.9543 -5.9531 -5.8839 -5.8832 -4.5073 -4.5068 -4.4781 -4.4776 -2.9134 -2.9001 -2.8046 -2.7893 -2.5521 -2.5336 -2.5071 -2.4873 -2.3121 -2.3089 -2.2819 -2.2786 -2.2007 -2.1918 -2.1249 -2.1166 -1.5974 -1.5917 -1.5280 -1.5215 -0.1776 -0.1659 -0.1640 -0.1386 -0.1176 -0.0921 -0.0581 -0.0383 0.0301 0.0668 0.1559 0.2334 0.3477 0.3837 0.4260 0.4918 0.6293 0.6815 0.6881 0.7634 0.7928 0.8236 0.8449 0.9209 1.1002 1.1059 1.1432 1.1456 1.2372 1.2460 1.2503 1.2616 1.6636 1.6669 1.6921 1.6947 2.5652 2.5656 2.5772 2.5773 5.1344 5.1420 5.2095 5.2155 5.7584 5.7607 5.9237 5.9333 6.0873 6.0940 6.1744 6.1917 6.9311 6.9327 7.0271 7.0310 7.2858 7.2937 7.2946 7.3006 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1526-0.0617 ( 16866 PWs) bands (ev): -15.7329 -15.7329 -15.7109 -15.7109 -13.6207 -13.6206 -13.5533 -13.5533 -13.4301 -13.4301 -13.3329 -13.3328 -12.6924 -12.6923 -12.6154 -12.6153 -12.5378 -12.5378 -12.5142 -12.5141 -10.5916 -10.5915 -10.4611 -10.4611 -9.4641 -9.4640 -9.4274 -9.4274 -6.2218 -6.2193 -6.2054 -6.2053 -5.9579 -5.9555 -5.8483 -5.8482 -4.4816 -4.4815 -4.3004 -4.2990 -2.9191 -2.9132 -2.7815 -2.7646 -2.6212 -2.6134 -2.4542 -2.4282 -2.3031 -2.2776 -2.2729 -2.2586 -2.2162 -2.2068 -2.1841 -2.1537 -1.6694 -1.6668 -1.5374 -1.5354 -0.2763 -0.2224 -0.1771 -0.1563 -0.1463 -0.1387 -0.1081 -0.0887 0.1105 0.1731 0.2149 0.3401 0.3465 0.3536 0.4530 0.4633 0.5190 0.5814 0.6128 0.6191 0.7291 0.7679 0.8282 0.8475 1.1250 1.1285 1.1964 1.2024 1.2265 1.2367 1.3898 1.4054 1.6543 1.6598 1.7028 1.7043 2.5542 2.5544 2.5832 2.5842 5.1865 5.1873 5.4018 5.4201 5.7814 5.7870 6.0308 6.0344 6.1871 6.1906 6.1996 6.2105 6.7618 6.7699 7.1043 7.1074 7.1735 7.1741 7.2522 7.2597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1526 0.0531 ( 16881 PWs) bands (ev): -15.7290 -15.7290 -15.7149 -15.7149 -13.5922 -13.5922 -13.5850 -13.5849 -13.4079 -13.4078 -13.3553 -13.3552 -12.6583 -12.6582 -12.6497 -12.6496 -12.5387 -12.5386 -12.5105 -12.5104 -10.5560 -10.5558 -10.4961 -10.4961 -9.4623 -9.4623 -9.4296 -9.4296 -6.2179 -6.2177 -6.2107 -6.2083 -5.9391 -5.9370 -5.8671 -5.8671 -4.4088 -4.4076 -4.3765 -4.3765 -2.8685 -2.8583 -2.8105 -2.7930 -2.6267 -2.6100 -2.4511 -2.4211 -2.3123 -2.3010 -2.2738 -2.2653 -2.2023 -2.1962 -2.1800 -2.1785 -1.6288 -1.6244 -1.6011 -1.6001 -0.2330 -0.1975 -0.1760 -0.1627 -0.1444 -0.1300 -0.1037 -0.1025 0.1073 0.1787 0.2202 0.2256 0.2845 0.3850 0.4308 0.4322 0.5713 0.6067 0.6137 0.6912 0.7485 0.7879 0.8003 0.8714 1.1386 1.1431 1.2038 1.2108 1.2640 1.2733 1.3209 1.3266 1.6709 1.6754 1.6974 1.7026 2.5625 2.5633 2.5748 2.5758 5.2641 5.2807 5.3043 5.3084 5.7889 5.7926 6.0134 6.0176 6.1375 6.1442 6.1772 6.1868 6.9145 6.9184 7.0466 7.0665 7.1417 7.1613 7.2469 7.2552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1526-0.1765 ( 16858 PWs) bands (ev): -15.7259 -15.7259 -15.7181 -15.7181 -13.6241 -13.6240 -13.5497 -13.5496 -13.4040 -13.4039 -13.3596 -13.3595 -12.6904 -12.6903 -12.6224 -12.6224 -12.5497 -12.5497 -12.4974 -12.4974 -10.5614 -10.5613 -10.4908 -10.4907 -9.4804 -9.4803 -9.4110 -9.4110 -6.2254 -6.2242 -6.2018 -6.2008 -5.9229 -5.9219 -5.8854 -5.8847 -4.4945 -4.4938 -4.2802 -4.2795 -2.8926 -2.8866 -2.8145 -2.8115 -2.5354 -2.5297 -2.5267 -2.5219 -2.2999 -2.2901 -2.2678 -2.2571 -2.2103 -2.1993 -2.1902 -2.1704 -1.6537 -1.6483 -1.5464 -1.5407 -0.2305 -0.2111 -0.1769 -0.1734 -0.1478 -0.1448 -0.0869 -0.0841 0.1039 0.1534 0.2049 0.2616 0.2996 0.4058 0.4460 0.5048 0.5060 0.5729 0.6151 0.6595 0.7558 0.7624 0.8208 0.8589 1.0822 1.0854 1.1975 1.2066 1.2622 1.2728 1.3921 1.3928 1.6669 1.6708 1.6867 1.6932 2.5587 2.5593 2.5756 2.5767 5.1807 5.1857 5.4750 5.4941 5.8297 5.8346 5.9528 5.9632 6.1378 6.1457 6.1539 6.1598 6.8454 6.8479 7.0364 7.0434 7.2049 7.2129 7.2228 7.2262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 16863 PWs) bands (ev): -15.7140 -15.7139 -15.6897 -15.6896 -13.5406 -13.5404 -13.5169 -13.5168 -13.3877 -13.3875 -13.3031 -13.3030 -12.6734 -12.6733 -12.6387 -12.6386 -12.5884 -12.5884 -12.5157 -12.5156 -10.5851 -10.5850 -10.4798 -10.4796 -9.4284 -9.4282 -9.3731 -9.3728 -6.2053 -6.2041 -6.1557 -6.1552 -5.9917 -5.9908 -5.8629 -5.8613 -4.5249 -4.5234 -4.4655 -4.4632 -3.0346 -3.0193 -2.8838 -2.8623 -2.6183 -2.5965 -2.4937 -2.4712 -2.4096 -2.3939 -2.3735 -2.3531 -2.3130 -2.2971 -2.1214 -2.1134 -1.6688 -1.6517 -1.5074 -1.4881 -0.5712 -0.5648 -0.4615 -0.4518 -0.3794 -0.3667 -0.1396 -0.1103 -0.0269 0.0369 0.1921 0.2157 0.3350 0.3518 0.4455 0.4697 0.5340 0.5612 0.6719 0.7017 0.7495 0.7634 0.7951 0.8713 0.9722 1.0075 1.0273 1.0739 1.0842 1.1257 1.1635 1.1854 1.7118 1.7720 1.9078 1.9197 2.4682 2.4899 2.5607 2.5668 5.1484 5.1676 5.2416 5.2466 5.7574 5.7836 5.9401 5.9447 5.9936 5.9992 6.3919 6.4010 6.8816 6.8883 7.1012 7.1175 7.2147 7.2250 7.3267 7.3333 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1148 ( 16864 PWs) bands (ev): -15.7080 -15.7079 -15.6959 -15.6958 -13.5338 -13.5336 -13.5221 -13.5219 -13.3687 -13.3685 -13.3263 -13.3261 -12.6633 -12.6632 -12.6442 -12.6441 -12.5726 -12.5725 -12.5348 -12.5347 -10.5583 -10.5582 -10.5057 -10.5056 -9.4145 -9.4142 -9.3868 -9.3865 -6.1942 -6.1925 -6.1699 -6.1678 -5.9606 -5.9588 -5.8960 -5.8945 -4.5054 -4.5048 -4.4757 -4.4742 -3.0070 -2.9881 -2.9301 -2.9089 -2.5910 -2.5701 -2.5217 -2.5015 -2.4221 -2.4129 -2.3947 -2.3843 -2.2495 -2.2365 -2.1575 -2.1475 -1.6056 -1.5983 -1.5277 -1.5144 -0.5488 -0.5430 -0.4963 -0.4881 -0.3225 -0.3113 -0.2068 -0.1843 0.0528 0.1269 0.2024 0.2613 0.2953 0.3165 0.4004 0.4389 0.5467 0.5920 0.6228 0.6681 0.6991 0.7242 0.8084 0.8691 0.9826 0.9924 1.0207 1.0422 1.1357 1.1639 1.1851 1.2028 1.7568 1.8023 1.8540 1.8748 2.4914 2.5050 2.5398 2.5426 5.1853 5.2012 5.2509 5.2627 5.8780 5.8984 5.9413 5.9468 5.9941 6.0056 6.2203 6.2377 6.9308 6.9377 7.0520 7.0630 7.2260 7.2306 7.2833 7.2919 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1526-0.0617 ( 16861 PWs) bands (ev): -15.7088 -15.7087 -15.6898 -15.6897 -13.5837 -13.5836 -13.5243 -13.5241 -13.4034 -13.4032 -13.3187 -13.3185 -12.6744 -12.6743 -12.6059 -12.6059 -12.5183 -12.5182 -12.4944 -12.4942 -10.5941 -10.5940 -10.4776 -10.4775 -9.4590 -9.4587 -9.4260 -9.4257 -6.2116 -6.2108 -6.1870 -6.1848 -5.9643 -5.9618 -5.8679 -5.8665 -4.4901 -4.4881 -4.3174 -4.3147 -3.0076 -2.9947 -2.9210 -2.8992 -2.6305 -2.6139 -2.4981 -2.4767 -2.4331 -2.4198 -2.3493 -2.2991 -2.2510 -2.2277 -2.2211 -2.2001 -1.6805 -1.6633 -1.5245 -1.5057 -0.5859 -0.5823 -0.4971 -0.4857 -0.3879 -0.3622 -0.2304 -0.1824 0.0281 0.1186 0.2194 0.2936 0.3677 0.3949 0.4125 0.4411 0.4789 0.5432 0.5614 0.6164 0.6499 0.7023 0.7665 0.7922 0.9192 0.9309 0.9981 1.0138 1.1471 1.1715 1.3670 1.3992 1.6950 1.7426 1.8982 1.9138 2.4810 2.5052 2.5288 2.5370 5.1412 5.1502 5.4550 5.4717 5.8237 5.8480 6.0189 6.0206 6.1409 6.1506 6.3203 6.3308 6.8105 6.8227 7.0674 7.0864 7.1445 7.1558 7.3396 7.3526 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1526 0.0531 ( 16861 PWs) bands (ev): -15.7055 -15.7054 -15.6933 -15.6932 -13.5598 -13.5596 -13.5509 -13.5508 -13.3840 -13.3838 -13.3381 -13.3378 -12.6445 -12.6444 -12.6358 -12.6356 -12.5190 -12.5188 -12.4919 -12.4918 -10.5624 -10.5622 -10.5089 -10.5089 -9.4570 -9.4568 -9.4282 -9.4279 -6.2115 -6.2109 -6.1876 -6.1850 -5.9493 -5.9470 -5.8833 -5.8819 -4.4266 -4.4246 -4.3853 -4.3834 -2.9877 -2.9727 -2.9271 -2.9085 -2.6142 -2.6021 -2.5121 -2.4894 -2.4177 -2.3984 -2.3484 -2.3428 -2.2415 -2.2345 -2.2162 -2.2100 -1.6291 -1.6205 -1.5826 -1.5744 -0.5722 -0.5669 -0.5197 -0.5125 -0.3288 -0.3224 -0.2425 -0.2285 0.0719 0.1713 0.1991 0.2175 0.2643 0.3244 0.4273 0.4409 0.4995 0.5469 0.6129 0.6551 0.6891 0.7170 0.7482 0.8190 0.9257 0.9439 0.9624 0.9943 1.2521 1.2611 1.2762 1.3137 1.7496 1.7887 1.8501 1.8700 2.4804 2.4999 2.5344 2.5430 5.2087 5.2304 5.3416 5.3549 5.8820 5.9037 6.0287 6.0362 6.1340 6.1438 6.2348 6.2506 6.8784 6.8941 7.0431 7.0539 7.1696 7.1883 7.3111 7.3240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1526-0.1765 ( 16862 PWs) bands (ev): -15.7028 -15.7027 -15.6960 -15.6959 -13.5870 -13.5868 -13.5208 -13.5206 -13.3806 -13.3804 -13.3420 -13.3418 -12.6723 -12.6722 -12.6111 -12.6110 -12.5305 -12.5304 -12.4793 -12.4792 -10.5672 -10.5671 -10.5042 -10.5040 -9.4731 -9.4728 -9.4119 -9.4116 -6.2089 -6.2080 -6.1886 -6.1876 -5.9334 -5.9319 -5.9007 -5.8996 -4.4964 -4.4952 -4.3049 -4.3035 -2.9827 -2.9686 -2.9547 -2.9365 -2.5777 -2.5615 -2.5394 -2.5245 -2.4222 -2.4025 -2.3661 -2.3345 -2.2449 -2.2353 -2.2201 -2.2010 -1.6496 -1.6406 -1.5399 -1.5266 -0.5777 -0.5677 -0.5140 -0.5035 -0.3420 -0.3278 -0.2465 -0.2181 0.0481 0.1081 0.2236 0.2780 0.3293 0.3869 0.4110 0.4490 0.4934 0.5240 0.5850 0.6303 0.6371 0.6887 0.7437 0.8226 0.9217 0.9325 0.9881 1.0109 1.1727 1.1892 1.3677 1.3798 1.7440 1.7784 1.8483 1.8719 2.4926 2.4952 2.5213 2.5460 5.1413 5.1532 5.4757 5.4901 5.9171 5.9402 5.9811 5.9923 6.1334 6.1548 6.2054 6.2221 6.8074 6.8222 7.0698 7.0775 7.2233 7.2343 7.2909 7.3116 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 16825 PWs) bands (ev): -15.6623 -15.6622 -15.6483 -15.6482 -13.4748 -13.4745 -13.4500 -13.4499 -13.3332 -13.3330 -13.2806 -13.2805 -12.6321 -12.6320 -12.6121 -12.6120 -12.5381 -12.5380 -12.4838 -12.4837 -10.5929 -10.5929 -10.5164 -10.5163 -9.4195 -9.4193 -9.3857 -9.3853 -6.1987 -6.1975 -6.1191 -6.1184 -6.0034 -6.0021 -5.8925 -5.8908 -4.5266 -4.5244 -4.4551 -4.4523 -3.3190 -3.3096 -3.2221 -3.2087 -2.7175 -2.7077 -2.5922 -2.5596 -2.4786 -2.4454 -2.3814 -2.3701 -2.3018 -2.2928 -2.1926 -2.1805 -1.6628 -1.6491 -1.4754 -1.4564 -1.1199 -1.1123 -0.9815 -0.9744 -0.7904 -0.7817 -0.4149 -0.3978 -0.1379 -0.1069 0.0871 0.1355 0.1655 0.1939 0.2242 0.3009 0.3254 0.4056 0.5208 0.5687 0.6570 0.7033 0.7200 0.7416 0.7907 0.8891 0.9546 1.0443 1.0526 1.0754 1.1482 1.1564 1.8156 1.8508 2.0977 2.1069 2.3573 2.3786 2.4368 2.4450 5.2830 5.2852 5.2923 5.3131 5.8009 5.8042 5.8726 5.8964 5.9494 5.9527 6.4323 6.4401 6.7883 6.7976 7.0485 7.0546 7.1039 7.1089 7.3805 7.3866 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1148 ( 16830 PWs) bands (ev): -15.6588 -15.6588 -15.6518 -15.6517 -13.4681 -13.4679 -13.4557 -13.4555 -13.3212 -13.3210 -13.2948 -13.2946 -12.6281 -12.6280 -12.6176 -12.6175 -12.5233 -12.5231 -12.4962 -12.4960 -10.5738 -10.5737 -10.5355 -10.5354 -9.4112 -9.4109 -9.3943 -9.3939 -6.1800 -6.1774 -6.1413 -6.1373 -5.9765 -5.9734 -5.9206 -5.9187 -4.5063 -4.5053 -4.4707 -4.4690 -3.2984 -3.2882 -3.2496 -3.2376 -2.6900 -2.6671 -2.6173 -2.5835 -2.4695 -2.4379 -2.4130 -2.3826 -2.2837 -2.2714 -2.2221 -2.2113 -1.6084 -1.6033 -1.5144 -1.5015 -1.0892 -1.0834 -1.0188 -1.0131 -0.7060 -0.6979 -0.5221 -0.5092 -0.0660 -0.0221 0.0690 0.1072 0.1749 0.1893 0.2145 0.2745 0.3827 0.4107 0.4814 0.5428 0.6321 0.6715 0.7440 0.7746 0.8553 0.8756 0.9144 0.9599 1.0864 1.1191 1.1505 1.1554 1.8956 1.9229 2.0342 2.0484 2.3723 2.3856 2.4143 2.4191 5.2425 5.2530 5.2938 5.3092 5.8335 5.8362 5.9031 5.9108 6.0087 6.0271 6.2785 6.2889 6.8889 6.8970 7.0225 7.0299 7.1452 7.1612 7.3071 7.3259 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1526-0.0617 ( 16851 PWs) bands (ev): -15.6587 -15.6586 -15.6475 -15.6474 -13.5033 -13.5032 -13.4674 -13.4672 -13.3453 -13.3452 -13.2936 -13.2934 -12.6377 -12.6375 -12.5899 -12.5898 -12.4784 -12.4783 -12.4539 -12.4537 -10.5993 -10.5992 -10.5150 -10.5148 -9.4477 -9.4474 -9.4267 -9.4264 -6.1890 -6.1870 -6.1523 -6.1485 -5.9789 -5.9758 -5.9090 -5.9071 -4.5082 -4.5052 -4.3565 -4.3534 -3.3272 -3.3185 -3.2234 -3.2133 -2.6636 -2.6314 -2.5675 -2.5580 -2.5378 -2.4894 -2.3458 -2.3292 -2.2878 -2.2764 -2.2465 -2.2374 -1.6652 -1.6505 -1.4835 -1.4655 -1.1447 -1.1385 -1.0102 -0.9943 -0.7665 -0.7613 -0.4415 -0.4308 -0.0964 -0.0194 0.0644 0.1114 0.1546 0.2084 0.2533 0.2749 0.3046 0.3785 0.5032 0.5372 0.5805 0.6322 0.6768 0.7222 0.7667 0.7948 0.8302 0.8744 1.1684 1.1790 1.3054 1.3376 1.7855 1.8169 2.0842 2.0959 2.3589 2.3703 2.4071 2.4220 5.0500 5.0577 5.3873 5.3961 5.8692 5.8937 5.9671 5.9750 6.0717 6.0848 6.4960 6.5037 6.9101 6.9242 7.0259 7.0489 7.2324 7.2420 7.3902 7.4068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1526 0.0531 ( 16841 PWs) bands (ev): -15.6566 -15.6566 -15.6496 -15.6495 -13.4919 -13.4917 -13.4801 -13.4800 -13.3337 -13.3336 -13.3049 -13.3047 -12.6172 -12.6171 -12.6102 -12.6100 -12.4776 -12.4774 -12.4545 -12.4543 -10.5765 -10.5763 -10.5378 -10.5377 -9.4461 -9.4459 -9.4281 -9.4278 -6.1896 -6.1876 -6.1499 -6.1463 -5.9732 -5.9704 -5.9156 -5.9138 -4.4591 -4.4567 -4.4138 -4.4118 -3.3035 -3.2951 -3.2485 -3.2387 -2.6593 -2.6129 -2.5643 -2.5447 -2.5070 -2.4772 -2.3861 -2.3596 -2.2872 -2.2780 -2.2365 -2.2287 -1.6159 -1.6086 -1.5301 -1.5219 -1.1186 -1.1104 -1.0473 -1.0351 -0.6947 -0.6917 -0.5306 -0.5280 -0.0359 0.0142 0.0903 0.1057 0.1693 0.1891 0.2293 0.2526 0.3331 0.4252 0.4553 0.5130 0.5981 0.6472 0.6679 0.6960 0.7103 0.7923 0.8287 0.8550 1.2321 1.2551 1.2646 1.2837 1.8750 1.8977 2.0147 2.0289 2.3634 2.3782 2.4056 2.4158 5.1537 5.1683 5.2773 5.2826 5.9201 5.9456 6.0127 6.0249 6.0869 6.1021 6.3713 6.3856 6.8274 6.8471 7.0811 7.0986 7.2202 7.2328 7.3769 7.3858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1526-0.1765 ( 16841 PWs) bands (ev): -15.6553 -15.6552 -15.6509 -15.6509 -13.5057 -13.5055 -13.4648 -13.4646 -13.3313 -13.3311 -13.3081 -13.3080 -12.6366 -12.6365 -12.5897 -12.5896 -12.4907 -12.4906 -12.4428 -12.4427 -10.5800 -10.5799 -10.5343 -10.5342 -9.4561 -9.4558 -9.4183 -9.4180 -6.1744 -6.1740 -6.1624 -6.1614 -5.9545 -5.9529 -5.9352 -5.9340 -4.5006 -4.4983 -4.3631 -4.3612 -3.3028 -3.2930 -3.2534 -3.2444 -2.6656 -2.6358 -2.5743 -2.5305 -2.4989 -2.4510 -2.4106 -2.3876 -2.2788 -2.2770 -2.2351 -2.2255 -1.6214 -1.6138 -1.5212 -1.5099 -1.1173 -1.1102 -1.0446 -1.0266 -0.6928 -0.6889 -0.5346 -0.5281 -0.0145 0.0132 0.0670 0.1186 0.1560 0.1782 0.2055 0.2799 0.3409 0.4356 0.4667 0.5333 0.5538 0.6107 0.6722 0.7269 0.7488 0.8054 0.8466 0.8655 1.1532 1.1786 1.3056 1.3230 1.8632 1.8872 2.0209 2.0351 2.3668 2.3765 2.4015 2.4299 5.0623 5.0717 5.3766 5.3884 5.9040 5.9133 5.9812 6.0045 6.1469 6.1737 6.3336 6.3477 6.7841 6.7997 7.1028 7.1244 7.2915 7.3172 7.3636 7.3838 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16830 PWs) bands (ev): -15.6323 -15.6323 -15.6306 -15.6306 -13.4398 -13.4398 -13.4157 -13.4157 -13.3003 -13.3003 -13.2748 -13.2748 -12.6091 -12.6091 -12.6021 -12.6021 -12.5093 -12.5093 -12.4697 -12.4697 -10.5963 -10.5963 -10.5378 -10.5378 -9.4116 -9.4116 -9.3971 -9.3971 -6.1919 -6.1919 -6.1036 -6.1036 -6.0106 -6.0106 -5.9059 -5.9059 -4.5274 -4.5274 -4.4504 -4.4504 -3.4852 -3.4852 -3.3734 -3.3734 -2.7629 -2.7629 -2.5727 -2.5727 -2.5011 -2.5011 -2.3523 -2.3523 -2.2630 -2.2630 -2.2514 -2.2514 -1.6508 -1.6508 -1.4569 -1.4569 -1.3267 -1.3267 -1.2001 -1.2001 -0.9745 -0.9745 -0.5456 -0.5456 -0.2746 -0.2746 -0.0091 -0.0091 0.0227 0.0227 0.1520 0.1520 0.4254 0.4254 0.5059 0.5059 0.6647 0.6647 0.7177 0.7177 0.8043 0.8043 0.9897 0.9897 1.0905 1.0905 1.1080 1.1080 1.8414 1.8414 2.1519 2.1519 2.3209 2.3209 2.3629 2.3629 5.3081 5.3081 5.3346 5.3346 5.7593 5.7593 5.8724 5.8724 5.9162 5.9162 6.3706 6.3706 6.7261 6.7261 7.0254 7.0254 7.1482 7.1482 7.4208 7.4208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1148 ( 16802 PWs) bands (ev): -15.6319 -15.6319 -15.6311 -15.6311 -13.4336 -13.4335 -13.4215 -13.4214 -13.2946 -13.2944 -13.2817 -13.2816 -12.6093 -12.6092 -12.6063 -12.6061 -12.4969 -12.4966 -12.4775 -12.4772 -10.5819 -10.5818 -10.5526 -10.5525 -9.4083 -9.4082 -9.4010 -9.4009 -6.1715 -6.1685 -6.1286 -6.1234 -5.9864 -5.9823 -5.9331 -5.9312 -4.5081 -4.5079 -4.4696 -4.4692 -3.4604 -3.4599 -3.4051 -3.4043 -2.7300 -2.7040 -2.6364 -2.6016 -2.4642 -2.4452 -2.3871 -2.3516 -2.2815 -2.2808 -2.2703 -2.2683 -1.6096 -1.6052 -1.5070 -1.4977 -1.3082 -1.3035 -1.2365 -1.2353 -0.8790 -0.8790 -0.6702 -0.6672 -0.2167 -0.1861 -0.0890 -0.0541 0.0521 0.0791 0.1027 0.1474 0.4388 0.4747 0.4879 0.5286 0.6519 0.7105 0.7121 0.7416 0.8317 0.8339 0.9373 0.9399 1.0803 1.0942 1.0953 1.1040 1.9326 1.9424 2.0885 2.0897 2.3164 2.3247 2.3400 2.3443 5.2613 5.2636 5.2804 5.2833 5.7927 5.7989 5.8748 5.8774 6.0035 6.0106 6.2647 6.2664 6.8499 6.8620 6.9798 6.9952 7.1628 7.1794 7.3375 7.3549 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1526-0.0617 ( 16802 PWs) bands (ev): -15.6311 -15.6311 -15.6278 -15.6278 -13.4521 -13.4520 -13.4469 -13.4468 -13.3096 -13.3095 -13.2871 -13.2869 -12.6181 -12.6180 -12.5844 -12.5843 -12.4579 -12.4577 -12.4333 -12.4330 -10.6013 -10.6012 -10.5366 -10.5366 -9.4381 -9.4380 -9.4323 -9.4322 -6.1766 -6.1738 -6.1357 -6.1311 -5.9867 -5.9829 -5.9311 -5.9295 -4.5172 -4.5170 -4.3785 -4.3772 -3.4973 -3.4971 -3.3790 -3.3779 -2.6626 -2.6078 -2.6031 -2.5838 -2.5364 -2.4838 -2.3661 -2.3638 -2.2924 -2.2735 -2.2614 -2.2495 -1.6491 -1.6463 -1.4815 -1.4749 -1.3428 -1.3350 -1.2199 -1.2178 -0.9443 -0.9408 -0.5742 -0.5692 -0.2507 -0.1952 -0.0216 -0.0001 0.0364 0.0783 0.1269 0.1415 0.2778 0.3370 0.4647 0.5217 0.6028 0.6051 0.6648 0.7051 0.7397 0.7422 0.9160 0.9388 1.2056 1.2061 1.2299 1.2390 1.8036 1.8049 2.1341 2.1355 2.3027 2.3080 2.3420 2.3525 4.9927 4.9940 5.3309 5.3331 5.8655 5.8842 5.9104 5.9156 6.0767 6.0851 6.5049 6.5109 6.9515 6.9608 7.0725 7.0953 7.2884 7.3238 7.3417 7.3503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1526 0.0531 ( 16828 PWs) bands (ev): -15.6299 -15.6299 -15.6290 -15.6290 -13.4563 -13.4561 -13.4433 -13.4431 -13.3057 -13.3055 -13.2908 -13.2905 -12.6035 -12.6034 -12.5989 -12.5988 -12.4557 -12.4555 -12.4358 -12.4357 -10.5838 -10.5837 -10.5542 -10.5542 -9.4384 -9.4384 -9.4314 -9.4314 -6.1771 -6.1744 -6.1321 -6.1279 -5.9872 -5.9837 -5.9319 -5.9302 -4.4721 -4.4719 -4.4364 -4.4351 -3.4691 -3.4684 -3.4059 -3.4042 -2.6903 -2.6447 -2.5532 -2.5346 -2.4894 -2.4688 -2.4186 -2.3901 -2.3081 -2.3027 -2.2324 -2.2242 -1.6113 -1.6080 -1.5021 -1.4935 -1.3340 -1.3257 -1.2594 -1.2561 -0.8609 -0.8605 -0.6831 -0.6795 -0.1890 -0.1489 -0.0555 -0.0455 0.0627 0.0890 0.1204 0.1477 0.3664 0.4092 0.4617 0.4623 0.5603 0.5928 0.6076 0.6205 0.7476 0.7787 0.8755 0.8904 1.2240 1.2298 1.2523 1.2569 1.9092 1.9102 2.0601 2.0632 2.3145 2.3166 2.3269 2.3402 5.1453 5.1474 5.1913 5.1926 5.9148 5.9474 5.9954 5.9999 6.0479 6.0699 6.3836 6.3935 6.8065 6.8238 7.1119 7.1325 7.2689 7.2868 7.3447 7.3737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1526-0.1765 ( 16826 PWs) bands (ev): -15.6307 -15.6307 -15.6283 -15.6283 -13.4534 -13.4533 -13.4455 -13.4455 -13.3023 -13.3022 -13.2948 -13.2948 -12.6190 -12.6190 -12.5798 -12.5798 -12.4699 -12.4699 -12.4245 -12.4244 -10.5866 -10.5866 -10.5515 -10.5515 -9.4416 -9.4416 -9.4287 -9.4287 -6.1546 -6.1546 -6.1509 -6.1504 -5.9601 -5.9596 -5.9585 -5.9584 -4.5008 -4.5001 -4.3979 -4.3977 -3.4664 -3.4655 -3.4113 -3.4111 -2.6670 -2.6521 -2.5802 -2.5450 -2.4929 -2.4662 -2.4217 -2.4051 -2.2932 -2.2894 -2.2374 -2.2323 -1.6009 -1.5961 -1.5278 -1.5262 -1.3119 -1.3109 -1.2576 -1.2554 -0.8619 -0.8581 -0.6815 -0.6784 -0.1875 -0.1630 -0.0600 -0.0155 0.0716 0.0738 0.1332 0.1510 0.3369 0.3497 0.4736 0.4940 0.5288 0.5646 0.6471 0.7048 0.8048 0.8123 0.8710 0.8983 1.1791 1.1806 1.2381 1.2386 1.8897 1.8985 2.0687 2.0722 2.3094 2.3206 2.3428 2.3492 5.0160 5.0167 5.3085 5.3128 5.8670 5.8750 5.9653 5.9861 6.1449 6.1687 6.3518 6.3578 6.7894 6.8016 7.1234 7.1487 7.3128 7.3456 7.3741 7.3887 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5463 ev ! total energy = -379.45840281 Ry Harris-Foulkes estimate = -379.45840281 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.06142629 Ry hartree contribution = 114.54913305 Ry xc contribution = -116.22676435 Ry ewald contribution = -223.71934522 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file C4SBr4.save init_run : 13.77s CPU 7.77s WALL ( 1 calls) electrons : 337.91s CPU 236.28s WALL ( 1 calls) Called by init_run: wfcinit : 12.18s CPU 6.66s WALL ( 1 calls) potinit : 0.24s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 270.70s CPU 201.04s WALL ( 11 calls) sum_band : 63.01s CPU 32.83s WALL ( 11 calls) v_of_rho : 0.40s CPU 0.22s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.37s CPU 0.20s WALL ( 12 calls) newd : 3.15s CPU 1.86s WALL ( 12 calls) mix_rho : 0.36s CPU 0.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.32s WALL ( 460 calls) cegterg : 265.18s CPU 198.16s WALL ( 220 calls) Called by sum_band: sum_band:bec : 3.22s CPU 1.64s WALL ( 220 calls) addusdens : 1.64s CPU 1.08s WALL ( 11 calls) Called by *egterg: h_psi : 197.51s CPU 133.74s WALL ( 868 calls) s_psi : 7.08s CPU 5.33s WALL ( 868 calls) g_psi : 0.21s CPU 0.14s WALL ( 628 calls) cdiaghg : 47.90s CPU 45.24s WALL ( 848 calls) cegterg:over : 7.40s CPU 7.41s WALL ( 628 calls) cegterg:upda : 6.10s CPU 5.20s WALL ( 628 calls) cegterg:last : 1.89s CPU 1.87s WALL ( 220 calls) cdiaghg:chol : 1.48s CPU 1.42s WALL ( 848 calls) cdiaghg:inve : 1.11s CPU 1.05s WALL ( 848 calls) cdiaghg:para : 2.93s CPU 2.88s WALL ( 1696 calls) Called by h_psi: h_psi:vloc : 179.18s CPU 120.23s WALL ( 868 calls) h_psi:vnl : 17.98s CPU 13.29s WALL ( 868 calls) add_vuspsi : 8.26s CPU 6.09s WALL ( 868 calls) General routines calbec : 15.88s CPU 10.35s WALL ( 1088 calls) fft : 1.38s CPU 0.74s WALL ( 356 calls) ffts : 0.24s CPU 0.12s WALL ( 92 calls) fftw : 223.15s CPU 142.23s WALL ( 349452 calls) interpolate : 0.54s CPU 0.29s WALL ( 92 calls) Parallel routines fft_scatter : 172.72s CPU 114.67s WALL ( 349900 calls) PWSCF : 6m 8.97s CPU 4m24.85s WALL This run was terminated on: 23: 1:57 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=