Program PWSCF v.5.1.1 starts on 22Jul2015 at 2:45:25 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 58 16 3583 2648 384 Max 73 59 17 3586 2674 386 Sum 4611 3775 1047 229417 170253 24647 bravais-lattice index = 14 lattice parameter (alat) = 18.6100 a.u. unit-cell volume = 3564.1214 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 18.610022 celldm(2)= 0.686028 celldm(3)= 0.855910 celldm(4)= 0.336274 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 0.686028 0.000000 ) a(3) = ( 0.000000 0.287820 0.806065 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.457667 -0.520486 ) b(3) = ( 0.000000 0.000000 1.240594 ) PseudoPot. # 1 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 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Bi 5.00 208.98040 Bi( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1439099 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4030327 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1439099 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4030327 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3101485), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.6202971), wk = 0.0166667 k( 4) = ( 0.0000000 0.2915335 -0.1040972), wk = 0.0333333 k( 5) = ( 0.0000000 0.2915335 0.2060514), wk = 0.0333333 k( 6) = ( 0.0000000 0.2915335 -0.7243942), wk = 0.0333333 k( 7) = ( 0.0000000 0.2915335 -0.4142457), wk = 0.0333333 k( 8) = ( 0.0000000 0.5830669 -0.2081943), wk = 0.0333333 k( 9) = ( 0.0000000 0.5830669 0.1019542), wk = 0.0333333 k( 10) = ( 0.0000000 0.5830669 -0.8284914), wk = 0.0333333 k( 11) = ( 0.0000000 0.5830669 -0.5183428), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.3101485), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.6202971), wk = 0.0333333 k( 15) = ( 0.3333333 0.2915335 -0.1040972), wk = 0.0666667 k( 16) = ( 0.3333333 0.2915335 0.2060514), wk = 0.0666667 k( 17) = ( 0.3333333 0.2915335 -0.7243942), wk = 0.0666667 k( 18) = ( 0.3333333 0.2915335 -0.4142457), wk = 0.0666667 k( 19) = ( 0.3333333 0.5830669 -0.2081943), wk = 0.0666667 k( 20) = ( 0.3333333 0.5830669 0.1019542), wk = 0.0666667 k( 21) = ( 0.3333333 0.5830669 -0.8284914), wk = 0.0666667 k( 22) = ( 0.3333333 0.5830669 -0.5183428), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333 k( 12) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0666667 k( 14) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0333333 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0666667 k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667 k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667 k( 19) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0666667 k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667 k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667 Dense grid: 229417 G-vectors FFT dimensions: ( 96, 64, 80) Smooth grid: 170253 G-vectors FFT dimensions: ( 90, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 684, 124) NL pseudopotentials 1.21 Mb ( 342, 232) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3585) G-vector shells 0.03 Mb ( 3515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.18 Mb ( 684, 496) Each subspace H/S matrix 3.75 Mb ( 496, 496) Each matrix 0.88 Mb ( 232, 2, 124) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 103.99627, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 28.4 secs total energy = -403.00574669 Ry Harris-Foulkes estimate = -403.50443681 Ry estimated scf accuracy < 1.18498337 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.0 total cpu time spent up to now is 50.2 secs total energy = -403.23655367 Ry Harris-Foulkes estimate = -403.26476651 Ry estimated scf accuracy < 0.10346554 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -403.23378528 Ry Harris-Foulkes estimate = -403.24315299 Ry estimated scf accuracy < 0.03079272 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 5.2 total cpu time spent up to now is 96.6 secs total energy = -403.23820357 Ry Harris-Foulkes estimate = -403.23937702 Ry estimated scf accuracy < 0.00404879 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 5.8 total cpu time spent up to now is 126.8 secs total energy = -403.23877789 Ry Harris-Foulkes estimate = -403.23960148 Ry estimated scf accuracy < 0.00207734 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 149.5 secs total energy = -403.23922981 Ry Harris-Foulkes estimate = -403.23928632 Ry estimated scf accuracy < 0.00018925 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 173.8 secs total energy = -403.23926429 Ry Harris-Foulkes estimate = -403.23926374 Ry estimated scf accuracy < 0.00000601 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 197.0 secs total energy = -403.23926537 Ry Harris-Foulkes estimate = -403.23926537 Ry estimated scf accuracy < 0.00000078 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 213.6 secs total energy = -403.23926546 Ry Harris-Foulkes estimate = -403.23926543 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 235.3 secs total energy = -403.23926550 Ry Harris-Foulkes estimate = -403.23926550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 257.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21253 PWs) bands (ev): -12.0919 -12.0919 -11.6020 -11.6020 -11.5804 -11.5804 -11.5723 -11.5723 -11.1849 -11.1849 -11.1798 -11.1798 -11.0321 -11.0321 -11.0125 -11.0125 -10.9435 -10.9435 -10.9327 -10.9327 -10.8487 -10.8487 -10.8244 -10.8244 -7.1310 -7.1310 -7.0855 -7.0855 -6.9740 -6.9740 -6.6178 -6.6178 -1.6181 -1.6181 -1.3516 -1.3516 -1.0612 -1.0612 -0.8864 -0.8864 -0.8527 -0.8527 -0.7947 -0.7947 -0.6638 -0.6638 -0.4356 -0.4356 -0.3179 -0.3179 -0.1198 -0.1198 0.0904 0.0904 0.3209 0.3209 0.3930 0.3930 0.5802 0.5802 0.6457 0.6457 0.6853 0.6853 0.8768 0.8768 0.9250 0.9250 0.9891 0.9891 1.0101 1.0101 1.2264 1.2264 1.2897 1.2897 1.3158 1.3158 1.4322 1.4322 1.5016 1.5016 1.5213 1.5213 1.5448 1.5448 1.7002 1.7002 1.7267 1.7267 1.7855 1.7855 1.8390 1.8390 1.9589 1.9589 1.9783 1.9783 2.1232 2.1232 2.1682 2.1682 2.3496 2.3496 4.5324 4.5324 5.0136 5.0136 5.0649 5.0649 5.3134 5.3134 5.9750 5.9750 6.3490 6.3490 6.4374 6.4374 6.4964 6.4965 6.7996 6.7996 6.8747 6.8747 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 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 0.3101 ( 21286 PWs) bands (ev): -12.0355 -12.0355 -11.6973 -11.6973 -11.5664 -11.5664 -11.5645 -11.5645 -11.1924 -11.1924 -11.1839 -11.1839 -11.0241 -11.0241 -11.0117 -11.0117 -10.9443 -10.9443 -10.9385 -10.9385 -10.8373 -10.8373 -10.8229 -10.8229 -7.1625 -7.1625 -7.0122 -7.0122 -6.9399 -6.9399 -6.6485 -6.6485 -1.5567 -1.5567 -1.3314 -1.3314 -1.0519 -1.0519 -0.9492 -0.9492 -0.8240 -0.8240 -0.7420 -0.7420 -0.6642 -0.6642 -0.4932 -0.4932 -0.3655 -0.3655 -0.1638 -0.1638 -0.0832 -0.0832 0.1500 0.1500 0.3995 0.3995 0.5715 0.5715 0.6449 0.6449 0.6916 0.6916 0.7824 0.7824 0.9552 0.9552 1.0088 1.0088 1.0512 1.0512 1.1391 1.1391 1.1937 1.1937 1.3115 1.3115 1.3842 1.3842 1.4631 1.4631 1.5380 1.5380 1.6477 1.6477 1.7216 1.7216 1.8155 1.8155 1.8716 1.8716 1.9297 1.9297 1.9859 1.9859 2.0839 2.0839 2.1726 2.1726 2.2495 2.2495 2.3542 2.3542 4.6445 4.6445 4.9745 4.9745 5.0567 5.0567 5.2539 5.2539 6.0847 6.0847 6.3131 6.3131 6.4432 6.4432 6.5462 6.5462 6.7786 6.7786 6.8780 6.8780 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 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 0.0000-0.6203 ( 21286 PWs) bands (ev): -11.8840 -11.8840 -11.8840 -11.8840 -11.5522 -11.5522 -11.5522 -11.5522 -11.1991 -11.1991 -11.1991 -11.1991 -11.0131 -11.0131 -11.0131 -11.0131 -10.9432 -10.9432 -10.9432 -10.9432 -10.8247 -10.8247 -10.8247 -10.8247 -7.1004 -7.1004 -7.1004 -7.1004 -6.7583 -6.7583 -6.7583 -6.7583 -1.4086 -1.4086 -1.4086 -1.4086 -1.0474 -1.0474 -1.0474 -1.0474 -0.7057 -0.7057 -0.7057 -0.7057 -0.5958 -0.5958 -0.5958 -0.5958 -0.3068 -0.3068 -0.3068 -0.3068 -0.1298 -0.1298 -0.1298 -0.1298 0.4471 0.4471 0.4471 0.4471 0.6926 0.6926 0.6926 0.6926 0.7585 0.7585 0.7585 0.7585 0.9892 0.9892 0.9892 0.9892 1.1626 1.1626 1.1626 1.1626 1.4092 1.4092 1.4092 1.4092 1.5579 1.5579 1.5579 1.5579 1.6924 1.6924 1.6924 1.6924 1.9159 1.9159 1.9159 1.9159 2.0337 2.0337 2.0337 2.0337 2.1673 2.1673 2.1673 2.1673 2.3212 2.3212 2.3212 2.3212 4.8409 4.8409 4.8409 4.8409 5.1087 5.1087 5.1087 5.1087 6.2367 6.2367 6.2367 6.2367 6.5373 6.5373 6.5373 6.5373 6.8223 6.8223 6.8224 6.8224 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 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 0.2915-0.1041 ( 21285 PWs) bands (ev): -12.0529 -12.0529 -11.5864 -11.5864 -11.5692 -11.5692 -11.5651 -11.5651 -11.2053 -11.2053 -11.1856 -11.1856 -11.0278 -11.0278 -11.0244 -11.0244 -10.9632 -10.9632 -10.9392 -10.9392 -10.8786 -10.8786 -10.8435 -10.8435 -7.1163 -7.1163 -7.0808 -7.0808 -6.9804 -6.9804 -6.5827 -6.5827 -1.5618 -1.5618 -1.3894 -1.3894 -1.1144 -1.1144 -0.8870 -0.8870 -0.8416 -0.8416 -0.7093 -0.7093 -0.6418 -0.6418 -0.5320 -0.5320 -0.3163 -0.3163 -0.1389 -0.1389 0.0553 0.0553 0.2382 0.2382 0.4165 0.4165 0.5680 0.5680 0.6325 0.6325 0.8085 0.8085 0.8756 0.8756 0.9591 0.9591 1.0521 1.0521 1.1064 1.1064 1.2125 1.2125 1.2722 1.2722 1.3490 1.3490 1.3898 1.3898 1.4956 1.4956 1.5308 1.5308 1.6026 1.6026 1.6779 1.6779 1.7048 1.7048 1.7678 1.7678 1.8240 1.8240 1.9761 1.9761 2.0416 2.0416 2.1215 2.1215 2.1610 2.1610 2.3088 2.3088 4.4939 4.4939 4.9434 4.9434 5.0580 5.0580 5.3116 5.3116 5.9260 5.9260 6.3114 6.3114 6.3884 6.3884 6.5180 6.5180 6.7084 6.7084 6.8862 6.8862 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 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 0.2915 0.2061 ( 21268 PWs) bands (ev): -12.0236 -12.0236 -11.6658 -11.6658 -11.5496 -11.5496 -11.5433 -11.5433 -11.1835 -11.1835 -11.1669 -11.1669 -11.0662 -11.0662 -11.0328 -11.0328 -10.9690 -10.9690 -10.9406 -10.9406 -10.8658 -10.8658 -10.8432 -10.8432 -7.1604 -7.1604 -7.0018 -7.0018 -6.9446 -6.9446 -6.6385 -6.6385 -1.5398 -1.5398 -1.3257 -1.3257 -1.0364 -1.0364 -0.8638 -0.8638 -0.8185 -0.8185 -0.7691 -0.7691 -0.5675 -0.5675 -0.5179 -0.5179 -0.3486 -0.3486 -0.1792 -0.1792 -0.0333 -0.0333 0.2033 0.2033 0.3765 0.3765 0.5658 0.5658 0.6478 0.6478 0.7499 0.7499 0.8143 0.8143 0.8938 0.8938 0.9343 0.9343 1.1096 1.1096 1.1905 1.1905 1.2165 1.2165 1.3140 1.3140 1.4121 1.4121 1.4641 1.4641 1.5196 1.5196 1.6102 1.6102 1.6823 1.6823 1.7564 1.7564 1.8407 1.8407 1.8983 1.8983 1.9290 1.9290 2.0298 2.0298 2.1429 2.1429 2.2048 2.2048 2.3269 2.3269 4.6047 4.6047 4.9809 4.9809 5.0818 5.0818 5.3131 5.3131 6.0715 6.0715 6.3477 6.3477 6.4699 6.4699 6.5101 6.5101 6.7114 6.7114 6.8818 6.8819 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 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 0.2915-0.7244 ( 21287 PWs) bands (ev): -11.8961 -11.8961 -11.8241 -11.8241 -11.5499 -11.5499 -11.5272 -11.5272 -11.2052 -11.2052 -11.1612 -11.1612 -11.0688 -11.0688 -11.0224 -11.0224 -10.9952 -10.9952 -10.9229 -10.9229 -10.8474 -10.8474 -10.8444 -10.8444 -7.1142 -7.1142 -7.0777 -7.0777 -6.7583 -6.7583 -6.7446 -6.7446 -1.4444 -1.4444 -1.3952 -1.3952 -1.0682 -1.0682 -0.9299 -0.9299 -0.7395 -0.7395 -0.6843 -0.6843 -0.6097 -0.6097 -0.4879 -0.4879 -0.4093 -0.4093 -0.2326 -0.2326 -0.1351 -0.1351 0.0969 0.0969 0.4033 0.4033 0.4614 0.4614 0.5647 0.5647 0.6542 0.6542 0.7336 0.7336 0.8099 0.8099 1.0027 1.0027 1.0524 1.0524 1.1886 1.1886 1.3195 1.3195 1.3717 1.3717 1.4237 1.4237 1.5019 1.5019 1.5629 1.5629 1.6309 1.6309 1.6735 1.6735 1.7804 1.7804 1.8991 1.8991 1.9377 1.9377 2.0581 2.0581 2.0838 2.0838 2.1579 2.1579 2.2696 2.2696 2.3474 2.3474 4.7740 4.7740 4.8891 4.8891 5.0780 5.0780 5.1993 5.1993 6.1876 6.1876 6.3153 6.3153 6.4926 6.4926 6.5749 6.5749 6.7504 6.7504 6.9161 6.9161 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 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 0.2915-0.4142 ( 21277 PWs) bands (ev): -11.9769 -11.9769 -11.7147 -11.7147 -11.5617 -11.5617 -11.5408 -11.5408 -11.2139 -11.2139 -11.1824 -11.1824 -11.0446 -11.0446 -11.0080 -11.0080 -10.9882 -10.9882 -10.9235 -10.9235 -10.8600 -10.8600 -10.8410 -10.8410 -7.1422 -7.1422 -7.0282 -7.0282 -6.9287 -6.9287 -6.6106 -6.6106 -1.5143 -1.5143 -1.3863 -1.3863 -1.1549 -1.1549 -0.9066 -0.9066 -0.7927 -0.7927 -0.7200 -0.7200 -0.6482 -0.6482 -0.5128 -0.5128 -0.3949 -0.3949 -0.1057 -0.1057 -0.0825 -0.0825 0.1127 0.1127 0.3693 0.3693 0.4840 0.4840 0.6503 0.6503 0.7279 0.7279 0.8340 0.8340 0.9103 0.9103 1.0201 1.0201 1.1130 1.1130 1.1798 1.1798 1.2541 1.2541 1.3686 1.3686 1.4334 1.4334 1.5057 1.5057 1.5798 1.5798 1.6359 1.6359 1.7239 1.7239 1.7885 1.7885 1.8600 1.8600 1.9165 1.9165 2.0072 2.0072 2.0837 2.0837 2.1622 2.1622 2.2041 2.2041 2.3040 2.3040 4.6662 4.6662 4.9035 4.9035 5.0427 5.0427 5.2101 5.2101 6.0589 6.0589 6.3149 6.3149 6.4091 6.4091 6.5606 6.5606 6.6574 6.6575 6.8487 6.8490 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 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 0.5831-0.2082 ( 21272 PWs) bands (ev): -11.9755 -11.9755 -11.5647 -11.5647 -11.5594 -11.5594 -11.5557 -11.5557 -11.2369 -11.2369 -11.1734 -11.1734 -11.0869 -11.0869 -11.0194 -11.0194 -10.9873 -10.9873 -10.9392 -10.9392 -10.9291 -10.9291 -10.8716 -10.8716 -7.0893 -7.0893 -7.0761 -7.0761 -6.9893 -6.9893 -6.5280 -6.5280 -1.4990 -1.4990 -1.4518 -1.4518 -1.1751 -1.1751 -0.8803 -0.8803 -0.7937 -0.7937 -0.7167 -0.7167 -0.5550 -0.5550 -0.5193 -0.5193 -0.4144 -0.4144 -0.0874 -0.0874 -0.0216 -0.0216 0.2190 0.2190 0.3924 0.3924 0.5541 0.5541 0.7860 0.7860 0.8676 0.8676 0.9232 0.9232 0.9602 0.9602 1.0257 1.0257 1.1078 1.1078 1.1725 1.1725 1.2200 1.2200 1.3605 1.3605 1.4423 1.4423 1.4603 1.4603 1.5294 1.5294 1.6085 1.6085 1.7093 1.7093 1.7582 1.7582 1.8248 1.8248 1.8805 1.8805 1.9356 1.9356 1.9961 1.9961 2.1520 2.1520 2.1930 2.1930 2.2671 2.2671 4.4715 4.4715 4.8120 4.8120 5.1004 5.1004 5.2486 5.2486 5.8816 5.8816 6.2052 6.2052 6.3557 6.3557 6.5419 6.5419 6.6325 6.6325 6.8755 6.8755 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 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 0.5831 0.1020 ( 21224 PWs) bands (ev): -11.9536 -11.9536 -11.6643 -11.6643 -11.5332 -11.5332 -11.5024 -11.5024 -11.1996 -11.1996 -11.1815 -11.1815 -11.0680 -11.0680 -11.0632 -11.0632 -10.9962 -10.9962 -10.9564 -10.9564 -10.9097 -10.9097 -10.8781 -10.8781 -7.1376 -7.1376 -7.0128 -7.0128 -6.9379 -6.9379 -6.5935 -6.5935 -1.5042 -1.5042 -1.3395 -1.3395 -1.1256 -1.1256 -0.8784 -0.8784 -0.7594 -0.7594 -0.6919 -0.6919 -0.5237 -0.5237 -0.4923 -0.4923 -0.3321 -0.3321 -0.2008 -0.2008 0.0046 0.0046 0.1805 0.1805 0.3146 0.3146 0.5853 0.5853 0.6680 0.6680 0.7569 0.7569 0.8318 0.8318 0.8987 0.8987 0.9545 0.9545 1.1336 1.1336 1.2182 1.2182 1.2578 1.2578 1.3257 1.3257 1.4309 1.4309 1.4806 1.4806 1.5722 1.5722 1.6223 1.6223 1.6782 1.6782 1.7267 1.7267 1.7945 1.7945 1.8589 1.8589 1.9401 1.9401 2.0070 2.0070 2.1021 2.1021 2.1678 2.1678 2.2679 2.2679 4.5982 4.5982 4.8974 4.8974 5.0988 5.0988 5.3091 5.3091 6.0081 6.0081 6.3202 6.3202 6.4127 6.4127 6.5789 6.5789 6.7052 6.7052 6.9050 6.9050 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 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 0.5831-0.8285 ( 21260 PWs) bands (ev): -11.8495 -11.8495 -11.7989 -11.7989 -11.5161 -11.5161 -11.4975 -11.4975 -11.1894 -11.1894 -11.1554 -11.1554 -11.1054 -11.1054 -11.0715 -11.0715 -11.0071 -11.0071 -10.9558 -10.9558 -10.8875 -10.8875 -10.8825 -10.8825 -7.1014 -7.1014 -7.0781 -7.0781 -6.7443 -6.7443 -6.7353 -6.7353 -1.4400 -1.4400 -1.4090 -1.4090 -0.9913 -0.9913 -0.9340 -0.9340 -0.6878 -0.6878 -0.6387 -0.6387 -0.5528 -0.5528 -0.4882 -0.4882 -0.3028 -0.3028 -0.1992 -0.1992 -0.0825 -0.0825 0.1139 0.1139 0.3432 0.3432 0.3525 0.3525 0.6162 0.6162 0.6883 0.6883 0.7821 0.7821 0.8829 0.8829 0.9976 0.9976 1.1626 1.1626 1.2180 1.2180 1.2851 1.2851 1.3421 1.3421 1.4238 1.4238 1.4981 1.4981 1.5204 1.5204 1.6024 1.6024 1.6694 1.6694 1.7368 1.7368 1.8012 1.8012 1.8868 1.8868 1.9855 1.9855 2.0170 2.0170 2.0476 2.0476 2.2261 2.2261 2.2780 2.2780 4.7850 4.7850 4.8640 4.8640 5.1601 5.1601 5.2283 5.2283 6.2097 6.2097 6.2963 6.2963 6.5613 6.5613 6.5857 6.5857 6.7732 6.7732 6.8901 6.8901 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 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 0.5831-0.5183 ( 21248 PWs) bands (ev): -11.9159 -11.9159 -11.6945 -11.6945 -11.5542 -11.5542 -11.5034 -11.5034 -11.2221 -11.2221 -11.1456 -11.1456 -11.1102 -11.1102 -11.0335 -11.0335 -11.0222 -11.0222 -10.9336 -10.9336 -10.9002 -10.9002 -10.8740 -10.8740 -7.1263 -7.1263 -7.0283 -7.0283 -6.9279 -6.9279 -6.5773 -6.5773 -1.5192 -1.5192 -1.3553 -1.3553 -1.1831 -1.1831 -0.8626 -0.8626 -0.7932 -0.7932 -0.6545 -0.6545 -0.5812 -0.5812 -0.4847 -0.4847 -0.4251 -0.4251 -0.1727 -0.1727 0.0546 0.0546 0.1341 0.1341 0.3131 0.3131 0.5467 0.5467 0.6961 0.6961 0.7546 0.7546 0.8933 0.8933 0.9398 0.9398 1.0599 1.0599 1.0898 1.0898 1.1680 1.1680 1.2872 1.2872 1.3187 1.3187 1.3677 1.3677 1.4591 1.4591 1.5459 1.5459 1.5989 1.5989 1.7485 1.7485 1.7604 1.7604 1.8198 1.8198 1.8754 1.8754 1.9639 1.9639 2.0546 2.0546 2.1378 2.1378 2.1811 2.1811 2.3001 2.3001 4.6415 4.6415 4.8471 4.8471 5.0979 5.0979 5.2139 5.2139 6.0022 6.0022 6.3086 6.3086 6.4054 6.4054 6.5666 6.5666 6.6874 6.6874 6.8740 6.8740 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 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 ( 21286 PWs) bands (ev): -12.0201 -12.0201 -11.8271 -11.8271 -11.5413 -11.5413 -11.4899 -11.4899 -11.1660 -11.1660 -11.1011 -11.1011 -11.0654 -11.0654 -11.0411 -11.0411 -10.9254 -10.9254 -10.9034 -10.9034 -10.8738 -10.8738 -10.8503 -10.8503 -7.1339 -7.1339 -7.1060 -7.1060 -6.8713 -6.8713 -6.6983 -6.6983 -1.5022 -1.5022 -1.3386 -1.3386 -1.0818 -1.0818 -1.0069 -1.0069 -0.9079 -0.9079 -0.8134 -0.8134 -0.7534 -0.7534 -0.6002 -0.6002 -0.2563 -0.2563 -0.1368 -0.1368 0.1455 0.1455 0.2295 0.2295 0.5045 0.5045 0.5833 0.5833 0.6981 0.6981 0.7677 0.7677 0.9258 0.9258 0.9758 0.9758 1.0404 1.0404 1.1713 1.1713 1.1818 1.1818 1.2524 1.2524 1.2964 1.2964 1.4025 1.4025 1.4861 1.4861 1.5729 1.5729 1.6128 1.6128 1.6645 1.6645 1.7253 1.7253 1.7944 1.7944 1.8651 1.8651 1.9709 1.9709 2.0043 2.0043 2.0827 2.0827 2.2002 2.2002 2.3214 2.3214 4.6142 4.6142 4.8336 4.8336 5.0883 5.0883 5.2267 5.2267 6.0542 6.0542 6.2175 6.2175 6.3269 6.3269 6.4582 6.4582 6.7170 6.7170 6.8343 6.8343 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 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 0.3101 ( 21279 PWs) bands (ev): -11.9679 -11.9679 -11.7932 -11.7932 -11.6243 -11.6243 -11.5398 -11.5398 -11.1536 -11.1536 -11.1099 -11.1099 -11.0526 -11.0526 -11.0365 -11.0365 -10.9222 -10.9222 -10.9064 -10.9064 -10.8635 -10.8635 -10.8482 -10.8482 -7.1276 -7.1276 -7.0529 -7.0529 -6.8649 -6.8649 -6.7201 -6.7201 -1.4439 -1.4439 -1.2862 -1.2862 -1.1020 -1.1020 -0.9969 -0.9969 -0.9324 -0.9324 -0.8005 -0.8005 -0.7030 -0.7030 -0.5666 -0.5666 -0.3766 -0.3766 -0.2790 -0.2790 -0.1025 -0.1025 0.0254 0.0254 0.5131 0.5131 0.6485 0.6485 0.7128 0.7128 0.8255 0.8255 0.8952 0.8952 0.9948 0.9948 1.0755 1.0755 1.1516 1.1516 1.2205 1.2205 1.2896 1.2896 1.3659 1.3659 1.4063 1.4063 1.4706 1.4706 1.5238 1.5238 1.6373 1.6373 1.6888 1.6888 1.8118 1.8118 1.8454 1.8454 1.8798 1.8798 1.9843 1.9843 2.0402 2.0402 2.1027 2.1027 2.2057 2.2057 2.2963 2.2963 4.6964 4.6964 4.8677 4.8677 5.0577 5.0577 5.1791 5.1791 6.1353 6.1353 6.2450 6.2450 6.4036 6.4036 6.5310 6.5310 6.6906 6.6907 6.8051 6.8054 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 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 = 0.3333-0.0000-0.6203 ( 21300 PWs) bands (ev): -11.8359 -11.8359 -11.8338 -11.8338 -11.6495 -11.6495 -11.6479 -11.6479 -11.1328 -11.1328 -11.1288 -11.1288 -11.0395 -11.0395 -11.0346 -11.0346 -10.9153 -10.9153 -10.9130 -10.9130 -10.8515 -10.8515 -10.8488 -10.8488 -7.0693 -7.0693 -7.0672 -7.0672 -6.7933 -6.7933 -6.7914 -6.7914 -1.3676 -1.3676 -1.2665 -1.2665 -1.0978 -1.0978 -1.0335 -1.0335 -0.8274 -0.8274 -0.7823 -0.7823 -0.6184 -0.6184 -0.6045 -0.6045 -0.4785 -0.4785 -0.4758 -0.4758 -0.2637 -0.2637 -0.1939 -0.1939 0.6281 0.6281 0.7044 0.7044 0.7606 0.7606 0.7866 0.7866 0.9005 0.9005 0.9297 0.9297 1.0715 1.0715 1.0895 1.0895 1.2468 1.2468 1.2651 1.2651 1.3317 1.3317 1.4252 1.4252 1.4905 1.4905 1.5326 1.5326 1.6915 1.6915 1.6926 1.6926 1.8821 1.8821 1.8874 1.8874 1.9704 1.9704 1.9766 1.9766 2.0909 2.0909 2.1441 2.1441 2.2480 2.2480 2.2483 2.2483 4.8161 4.8161 4.8428 4.8428 5.0305 5.0305 5.1006 5.1006 6.1982 6.1982 6.2317 6.2317 6.5371 6.5371 6.5429 6.5429 6.7915 6.7915 6.8300 6.8300 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 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 0.2915-0.1041 ( 21269 PWs) bands (ev): -11.9830 -11.9830 -11.7970 -11.7970 -11.5379 -11.5379 -11.4906 -11.4906 -11.1850 -11.1850 -11.1307 -11.1307 -11.0600 -11.0600 -11.0285 -11.0285 -10.9504 -10.9504 -10.9189 -10.9189 -10.8973 -10.8973 -10.8616 -10.8616 -7.1280 -7.1280 -7.1030 -7.1030 -6.8604 -6.8604 -6.6702 -6.6702 -1.4525 -1.4525 -1.3565 -1.3565 -1.0884 -1.0884 -1.0391 -1.0391 -0.9421 -0.9421 -0.8154 -0.8154 -0.6952 -0.6952 -0.5956 -0.5956 -0.2914 -0.2914 -0.1864 -0.1864 0.0804 0.0804 0.2141 0.2141 0.5090 0.5090 0.5868 0.5868 0.7513 0.7513 0.8458 0.8458 0.9671 0.9671 1.0073 1.0073 1.1195 1.1195 1.1737 1.1737 1.2347 1.2347 1.2886 1.2886 1.3411 1.3411 1.4004 1.4004 1.4646 1.4646 1.5471 1.5471 1.6199 1.6199 1.6714 1.6714 1.7571 1.7571 1.8070 1.8070 1.8516 1.8516 1.9266 1.9266 1.9918 1.9918 2.0336 2.0336 2.1766 2.1766 2.2791 2.2791 4.6008 4.6008 4.8159 4.8159 5.0475 5.0475 5.2047 5.2047 6.0193 6.0193 6.2034 6.2034 6.3340 6.3340 6.4605 6.4605 6.6777 6.6778 6.7457 6.7457 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 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 0.2915 0.2061 ( 21283 PWs) bands (ev): -11.9572 -11.9572 -11.7857 -11.7857 -11.5771 -11.5771 -11.5065 -11.5065 -11.1588 -11.1588 -11.1203 -11.1203 -11.0674 -11.0674 -11.0601 -11.0601 -10.9439 -10.9439 -10.9221 -10.9221 -10.8823 -10.8823 -10.8683 -10.8683 -7.1236 -7.1236 -7.0444 -7.0444 -6.8658 -6.8658 -6.7135 -6.7135 -1.4192 -1.4192 -1.2633 -1.2633 -1.0996 -1.0996 -0.9780 -0.9780 -0.8873 -0.8873 -0.7833 -0.7833 -0.7143 -0.7143 -0.5848 -0.5848 -0.3725 -0.3725 -0.2653 -0.2653 -0.0127 -0.0127 0.0933 0.0933 0.5299 0.5299 0.6662 0.6662 0.7480 0.7480 0.7712 0.7712 0.8980 0.8980 1.0131 1.0131 1.1171 1.1171 1.1418 1.1418 1.2141 1.2141 1.3005 1.3005 1.3455 1.3455 1.4034 1.4034 1.4805 1.4805 1.5539 1.5539 1.6104 1.6104 1.6897 1.6897 1.7364 1.7364 1.7909 1.7909 1.8727 1.8727 1.9208 1.9208 1.9832 1.9832 2.0283 2.0283 2.1618 2.1618 2.2691 2.2691 4.6812 4.6812 4.8670 4.8670 5.0862 5.0862 5.2331 5.2331 6.1558 6.1558 6.2522 6.2522 6.3812 6.3812 6.5048 6.5048 6.7125 6.7125 6.8000 6.8000 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 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 0.2915-0.7244 ( 21301 PWs) bands (ev): -11.8451 -11.8451 -11.7905 -11.7905 -11.6408 -11.6408 -11.5994 -11.5994 -11.1630 -11.1630 -11.1060 -11.1060 -11.0865 -11.0865 -11.0355 -11.0355 -10.9560 -10.9560 -10.9038 -10.9038 -10.8757 -10.8757 -10.8616 -10.8616 -7.0713 -7.0713 -7.0498 -7.0498 -6.7934 -6.7934 -6.7838 -6.7838 -1.3880 -1.3880 -1.2590 -1.2590 -1.1202 -1.1202 -0.9769 -0.9769 -0.8075 -0.8075 -0.7524 -0.7524 -0.6639 -0.6639 -0.5968 -0.5968 -0.4731 -0.4731 -0.4019 -0.4019 -0.2308 -0.2308 -0.0283 -0.0283 0.5329 0.5329 0.6486 0.6486 0.7660 0.7660 0.8479 0.8479 0.9031 0.9031 0.9728 0.9728 1.0804 1.0804 1.1501 1.1501 1.2459 1.2459 1.2750 1.2750 1.3530 1.3530 1.4174 1.4174 1.5055 1.5055 1.5549 1.5549 1.6483 1.6483 1.6960 1.6960 1.7467 1.7467 1.8384 1.8384 1.8987 1.8987 1.9697 1.9697 2.0220 2.0220 2.1143 2.1143 2.1672 2.1672 2.2658 2.2658 4.7929 4.7929 4.8729 4.8729 5.0448 5.0448 5.1455 5.1455 6.1850 6.1850 6.2652 6.2652 6.5080 6.5080 6.5792 6.5793 6.7521 6.7521 6.8549 6.8549 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 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 0.2915-0.4142 ( 21303 PWs) bands (ev): -11.9128 -11.9128 -11.7569 -11.7569 -11.6352 -11.6352 -11.5557 -11.5557 -11.1805 -11.1805 -11.1264 -11.1264 -11.0667 -11.0667 -11.0159 -11.0159 -10.9575 -10.9575 -10.9016 -10.9016 -10.8902 -10.8902 -10.8555 -10.8555 -7.1165 -7.1165 -7.0546 -7.0546 -6.8512 -6.8512 -6.6903 -6.6903 -1.4291 -1.4291 -1.3272 -1.3272 -1.1007 -1.1007 -1.0384 -1.0384 -0.9179 -0.9179 -0.8106 -0.8106 -0.7108 -0.7108 -0.5993 -0.5993 -0.3446 -0.3446 -0.2640 -0.2640 -0.1393 -0.1393 0.0640 0.0640 0.5468 0.5468 0.6244 0.6244 0.7793 0.7793 0.8814 0.8814 0.9483 0.9483 1.0020 1.0020 1.0590 1.0590 1.1779 1.1779 1.2372 1.2372 1.3180 1.3180 1.3721 1.3721 1.4163 1.4163 1.4701 1.4701 1.5225 1.5225 1.5732 1.5732 1.7143 1.7143 1.7653 1.7653 1.8577 1.8577 1.9012 1.9012 1.9389 1.9389 2.0526 2.0526 2.1050 2.1050 2.2152 2.2152 2.2799 2.2799 4.7046 4.7046 4.8518 4.8518 5.0056 5.0056 5.1209 5.1209 6.1002 6.1002 6.2548 6.2548 6.4030 6.4030 6.5253 6.5253 6.6162 6.6162 6.7443 6.7443 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 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 0.5831-0.2082 ( 21260 PWs) bands (ev): -11.9101 -11.9101 -11.7407 -11.7407 -11.5335 -11.5335 -11.5018 -11.5018 -11.2250 -11.2250 -11.1658 -11.1658 -11.0792 -11.0792 -11.0180 -11.0180 -10.9763 -10.9763 -10.9522 -10.9522 -10.9152 -10.9152 -10.8807 -10.8807 -7.1188 -7.1188 -7.0988 -7.0988 -6.8412 -6.8412 -6.6261 -6.6261 -1.4483 -1.4483 -1.3783 -1.3783 -1.1275 -1.1275 -1.0539 -1.0539 -0.9222 -0.9222 -0.8176 -0.8176 -0.6555 -0.6555 -0.5649 -0.5649 -0.2779 -0.2779 -0.1996 -0.1996 0.0839 0.0839 0.1908 0.1908 0.4340 0.4340 0.6336 0.6336 0.7828 0.7828 0.8461 0.8461 0.9911 0.9911 1.0659 1.0659 1.1298 1.1298 1.1830 1.1830 1.2475 1.2475 1.3491 1.3491 1.3945 1.3945 1.4173 1.4173 1.4768 1.4768 1.5308 1.5308 1.6601 1.6601 1.6822 1.6822 1.7489 1.7489 1.7844 1.7844 1.8459 1.8459 1.8819 1.8819 1.9887 1.9887 2.0347 2.0347 2.1852 2.1852 2.2642 2.2642 4.5858 4.5858 4.7352 4.7352 5.0537 5.0537 5.1359 5.1359 5.9559 5.9559 6.1187 6.1187 6.3279 6.3279 6.4499 6.4499 6.6073 6.6073 6.7326 6.7326 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 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 0.5831 0.1020 ( 21273 PWs) bands (ev): -11.8925 -11.8925 -11.7443 -11.7443 -11.5545 -11.5545 -11.4986 -11.4986 -11.1988 -11.1988 -11.1693 -11.1693 -11.0654 -11.0654 -11.0505 -11.0505 -10.9751 -10.9751 -10.9574 -10.9574 -10.9109 -10.9109 -10.8883 -10.8883 -7.1101 -7.1101 -7.0406 -7.0406 -6.8543 -6.8543 -6.6792 -6.6792 -1.4141 -1.4141 -1.2765 -1.2765 -1.1337 -1.1337 -1.0028 -1.0028 -0.8596 -0.8596 -0.7827 -0.7827 -0.6125 -0.6125 -0.5592 -0.5592 -0.3345 -0.3345 -0.2663 -0.2663 -0.0069 -0.0069 0.1135 0.1135 0.4765 0.4765 0.6276 0.6276 0.7539 0.7539 0.8498 0.8498 0.9654 0.9654 1.0113 1.0113 1.0928 1.0928 1.1974 1.1974 1.2500 1.2500 1.2968 1.2968 1.3590 1.3590 1.4201 1.4201 1.4973 1.4973 1.5779 1.5779 1.6243 1.6243 1.6985 1.6985 1.7545 1.7545 1.7870 1.7870 1.8420 1.8420 1.8829 1.8829 1.9387 1.9387 1.9711 1.9711 2.1036 2.1036 2.2150 2.2150 4.6800 4.6800 4.8301 4.8301 5.0670 5.0670 5.2078 5.2078 6.0903 6.0903 6.2576 6.2576 6.3776 6.3776 6.5086 6.5086 6.6864 6.6864 6.7636 6.7636 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 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 0.5831-0.8285 ( 21276 PWs) bands (ev): -11.8080 -11.8080 -11.7734 -11.7734 -11.5798 -11.5798 -11.5556 -11.5556 -11.1874 -11.1874 -11.1558 -11.1558 -11.0834 -11.0834 -11.0577 -11.0577 -10.9768 -10.9768 -10.9481 -10.9481 -10.8974 -10.8974 -10.8926 -10.8926 -7.0548 -7.0548 -7.0405 -7.0405 -6.7869 -6.7869 -6.7799 -6.7799 -1.3925 -1.3925 -1.2817 -1.2817 -1.0891 -1.0891 -0.9936 -0.9936 -0.7727 -0.7727 -0.6538 -0.6538 -0.5941 -0.5941 -0.5658 -0.5658 -0.4308 -0.4308 -0.3440 -0.3440 -0.1396 -0.1396 -0.0092 -0.0092 0.4861 0.4861 0.6284 0.6284 0.7190 0.7190 0.8393 0.8393 0.9954 0.9954 1.0210 1.0210 1.0867 1.0867 1.1715 1.1715 1.2331 1.2331 1.3050 1.3050 1.3504 1.3504 1.4355 1.4355 1.5237 1.5237 1.5691 1.5691 1.6160 1.6160 1.6529 1.6529 1.7314 1.7314 1.7885 1.7885 1.8360 1.8360 1.8936 1.8936 1.9360 1.9360 2.0042 2.0042 2.1203 2.1203 2.1722 2.1722 4.7823 4.7823 4.8837 4.8837 5.0913 5.0913 5.1681 5.1681 6.2007 6.2007 6.3034 6.3034 6.5392 6.5392 6.5959 6.5959 6.7501 6.7501 6.8160 6.8161 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 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 0.5831-0.5183 ( 21282 PWs) bands (ev): -11.8574 -11.8574 -11.7277 -11.7277 -11.5920 -11.5920 -11.5350 -11.5350 -11.2183 -11.2183 -11.1608 -11.1608 -11.0796 -11.0796 -11.0273 -11.0273 -10.9843 -10.9843 -10.9338 -10.9338 -10.9104 -10.9104 -10.8821 -10.8821 -7.1063 -7.1063 -7.0469 -7.0469 -6.8443 -6.8443 -6.6653 -6.6653 -1.4430 -1.4430 -1.3015 -1.3015 -1.1516 -1.1516 -1.0262 -1.0262 -0.8583 -0.8583 -0.8064 -0.8064 -0.6576 -0.6576 -0.5663 -0.5663 -0.3187 -0.3187 -0.2372 -0.2372 -0.0522 -0.0522 0.1564 0.1564 0.4416 0.4416 0.6239 0.6239 0.7548 0.7548 0.8496 0.8496 1.0041 1.0041 1.0878 1.0878 1.1305 1.1305 1.1803 1.1803 1.2190 1.2190 1.2815 1.2815 1.3451 1.3451 1.4011 1.4011 1.5145 1.5145 1.5483 1.5483 1.6085 1.6085 1.7087 1.7087 1.7548 1.7548 1.7960 1.7960 1.8445 1.8445 1.8947 1.8947 1.9785 1.9785 2.0376 2.0376 2.1547 2.1547 2.2661 2.2661 4.6922 4.6922 4.8125 4.8125 5.0544 5.0544 5.1238 5.1238 6.0372 6.0372 6.2544 6.2544 6.4190 6.4190 6.4993 6.4993 6.6455 6.6455 6.7596 6.7596 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 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 3.3692 ev ! total energy = -403.23926550 Ry Harris-Foulkes estimate = -403.23926550 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.24653936 Ry hartree contribution = 54.98881151 Ry xc contribution = -114.98146945 Ry ewald contribution = -315.00006821 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BiBr3.save init_run : 7.30s CPU 7.93s WALL ( 1 calls) electrons : 233.32s CPU 248.45s WALL ( 1 calls) Called by init_run: wfcinit : 6.38s CPU 6.86s WALL ( 1 calls) potinit : 0.19s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 202.73s CPU 215.16s WALL ( 11 calls) sum_band : 29.13s CPU 31.07s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.26s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.22s CPU 0.23s WALL ( 12 calls) newd : 0.97s CPU 0.97s WALL ( 12 calls) mix_rho : 0.19s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.26s WALL ( 506 calls) cegterg : 199.33s CPU 211.70s WALL ( 242 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.60s WALL ( 242 calls) addusdens : 0.42s CPU 0.42s WALL ( 11 calls) Called by *egterg: h_psi : 140.31s CPU 151.08s WALL ( 886 calls) s_psi : 6.88s CPU 6.88s WALL ( 886 calls) g_psi : 0.20s CPU 0.22s WALL ( 622 calls) cdiaghg : 33.01s CPU 32.90s WALL ( 864 calls) cegterg:over : 10.11s CPU 9.97s WALL ( 622 calls) cegterg:upda : 4.72s CPU 4.88s WALL ( 622 calls) cegterg:last : 2.65s CPU 2.72s WALL ( 242 calls) Called by h_psi: h_psi:vloc : 126.59s CPU 137.12s WALL ( 886 calls) h_psi:vnl : 13.54s CPU 13.72s WALL ( 886 calls) add_vuspsi : 6.43s CPU 6.67s WALL ( 886 calls) General routines calbec : 9.73s CPU 9.65s WALL ( 1128 calls) fft : 0.69s CPU 0.73s WALL ( 356 calls) ffts : 0.11s CPU 0.12s WALL ( 92 calls) fftw : 145.08s CPU 157.16s WALL ( 372668 calls) interpolate : 0.24s CPU 0.25s WALL ( 92 calls) Parallel routines fft_scatter : 89.56s CPU 99.33s WALL ( 373116 calls) PWSCF : 4m13.59s CPU 4m33.21s WALL This run was terminated on: 2:49:58 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=