Program PWSCF v.5.1.1 starts on 21Jul2015 at 19:32:24 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 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 8 8 2 832 832 128 Max 9 9 3 853 853 157 Sum 517 517 163 54021 54021 8993 bravais-lattice index = 14 lattice parameter (alat) = 7.8991 a.u. unit-cell volume = 2328.1682 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 31.0000 Ry charge density cutoff = 124.0000 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)= 7.899055 celldm(2)= 1.000000 celldm(3)= 5.454543 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.454543 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.183333 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Se 6.00 78.96000 Se( 1.00) Bi 5.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0611111), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0611111), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0611111), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0611111), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0611111), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0611111), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0611111), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0611111), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0611111), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0611111), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 54021 G-vectors FFT dimensions: ( 27, 27, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 258, 80) NL pseudopotentials 0.27 Mb ( 129, 138) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 848) G-vector shells 0.00 Mb ( 428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 258, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.34 Mb ( 138, 2, 80) Arrays for rho mixing 0.27 Mb ( 2187, 8) Initial potential from superposition of free atoms starting charge 65.99439, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 31.00 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 8.9 secs total energy = -180.39011333 Ry Harris-Foulkes estimate = -180.68791582 Ry estimated scf accuracy < 0.72166944 Ry iteration # 2 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.9 total cpu time spent up to now is 13.5 secs total energy = -180.41808754 Ry Harris-Foulkes estimate = -180.63978977 Ry estimated scf accuracy < 0.91418829 Ry iteration # 3 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.4 total cpu time spent up to now is 18.1 secs total energy = -180.40195741 Ry Harris-Foulkes estimate = -180.65499943 Ry estimated scf accuracy < 2.91749136 Ry iteration # 4 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.7 total cpu time spent up to now is 22.4 secs total energy = -180.53758726 Ry Harris-Foulkes estimate = -180.60671698 Ry estimated scf accuracy < 0.75538222 Ry iteration # 5 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 25.6 secs total energy = -180.56395432 Ry Harris-Foulkes estimate = -180.56631928 Ry estimated scf accuracy < 0.02283034 Ry iteration # 6 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 5.4 total cpu time spent up to now is 31.5 secs total energy = -180.56725723 Ry Harris-Foulkes estimate = -180.56806036 Ry estimated scf accuracy < 0.00685767 Ry iteration # 7 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 1.5 total cpu time spent up to now is 34.8 secs total energy = -180.56772104 Ry Harris-Foulkes estimate = -180.56775777 Ry estimated scf accuracy < 0.00106645 Ry iteration # 8 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 3.2 total cpu time spent up to now is 39.3 secs total energy = -180.56775426 Ry Harris-Foulkes estimate = -180.56792650 Ry estimated scf accuracy < 0.00048587 Ry iteration # 9 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 44.2 secs total energy = -180.56785473 Ry Harris-Foulkes estimate = -180.56794199 Ry estimated scf accuracy < 0.00044985 Ry iteration # 10 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-07, avg # of iterations = 1.6 total cpu time spent up to now is 47.5 secs total energy = -180.56787538 Ry Harris-Foulkes estimate = -180.56788563 Ry estimated scf accuracy < 0.00003396 Ry iteration # 11 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 3.6 total cpu time spent up to now is 52.5 secs total energy = -180.56788606 Ry Harris-Foulkes estimate = -180.56789100 Ry estimated scf accuracy < 0.00003048 Ry iteration # 12 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 1.1 total cpu time spent up to now is 55.6 secs total energy = -180.56788661 Ry Harris-Foulkes estimate = -180.56788765 Ry estimated scf accuracy < 0.00000312 Ry iteration # 13 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 3.2 total cpu time spent up to now is 60.5 secs total energy = -180.56788755 Ry Harris-Foulkes estimate = -180.56788815 Ry estimated scf accuracy < 0.00000348 Ry iteration # 14 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 1.5 total cpu time spent up to now is 63.8 secs total energy = -180.56788765 Ry Harris-Foulkes estimate = -180.56788774 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 68.2 secs total energy = -180.56788774 Ry Harris-Foulkes estimate = -180.56788774 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 31.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 2.5 total cpu time spent up to now is 72.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6683 PWs) bands (ev): -8.3960 -8.3960 -8.3407 -8.3407 -7.9221 -7.9221 -7.6859 -7.6859 -7.0650 -7.0650 -6.7816 -6.7816 -6.0775 -6.0775 -3.9583 -3.9583 -3.9116 -3.9116 -2.7868 -2.7868 -2.6983 -2.6983 -1.9298 -1.9298 2.9061 2.9061 3.1558 3.1558 3.3317 3.3317 3.6507 3.6507 3.6648 3.6648 3.9467 3.9467 4.0840 4.0840 4.1329 4.1329 4.1364 4.1364 4.1457 4.1457 4.3197 4.3197 4.3460 4.3460 4.3901 4.3901 4.4599 4.4599 4.5293 4.5293 4.6956 4.6956 4.7774 4.7774 5.0406 5.0406 5.4399 5.4399 5.7388 5.7388 5.9853 5.9853 6.7435 6.7435 6.8233 6.8233 6.9829 6.9829 7.1747 7.1747 7.1761 7.1761 7.5015 7.5015 7.5989 7.5989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0611 ( 6682 PWs) bands (ev): -8.3849 -8.3849 -8.3559 -8.3559 -7.8955 -7.8955 -7.7213 -7.7213 -7.0014 -7.0014 -6.8436 -6.8436 -6.0624 -6.0624 -4.0869 -4.0869 -3.7437 -3.7437 -2.9605 -2.9605 -2.5504 -2.5504 -1.9470 -1.9470 2.9417 2.9417 3.0747 3.0747 3.4215 3.4215 3.5504 3.5504 3.7298 3.7298 3.9007 3.9007 4.1333 4.1333 4.1360 4.1360 4.1551 4.1551 4.1650 4.1650 4.3204 4.3204 4.3243 4.3243 4.3888 4.3888 4.3914 4.3914 4.5301 4.5301 4.7380 4.7380 4.7772 4.7772 5.0472 5.0472 5.4415 5.4415 5.6714 5.6714 6.0667 6.0667 6.6850 6.6850 6.8373 6.8373 7.0533 7.0533 7.0833 7.0833 7.1787 7.1787 7.4881 7.4881 7.6880 7.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1925-0.0000 ( 6720 PWs) bands (ev): -8.1614 -8.1614 -8.1094 -8.1094 -7.7101 -7.7101 -7.4866 -7.4866 -6.9213 -6.9213 -6.6750 -6.6750 -5.8559 -5.8559 -3.9871 -3.9871 -3.9423 -3.9423 -3.0650 -3.0650 -3.0076 -3.0076 -2.2623 -2.2623 2.2239 2.2239 2.3284 2.3284 2.6203 2.6203 2.8090 2.8090 2.9183 2.9183 3.0867 3.0867 3.2284 3.2284 3.4942 3.4942 3.5451 3.5451 3.7238 3.7238 3.9087 3.9087 4.2639 4.2639 4.3730 4.3730 4.4652 4.4652 4.5351 4.5351 4.6157 4.6157 4.8882 4.8882 5.1124 5.1124 5.3565 5.3565 5.6671 5.6671 6.2622 6.2622 6.4822 6.4822 6.7324 6.7324 6.9433 6.9433 7.2135 7.2135 7.8330 7.8330 7.9338 7.9338 8.1277 8.1277 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 0.9111 0.9111 0.0000 0.0000 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 0.1925 0.0611 ( 6724 PWs) bands (ev): -8.1506 -8.1506 -8.1240 -8.1240 -7.6857 -7.6857 -7.5189 -7.5189 -6.8699 -6.8699 -6.7209 -6.7209 -5.8469 -5.8469 -4.0844 -4.0844 -3.8185 -3.8185 -3.1780 -3.1780 -2.9201 -2.9201 -2.2660 -2.2660 2.2195 2.2195 2.3421 2.3421 2.6066 2.6066 2.7705 2.7705 2.9739 2.9739 3.0761 3.0761 3.2375 3.2375 3.5008 3.5008 3.5407 3.5407 3.7224 3.7224 3.9175 3.9175 4.1723 4.1723 4.3996 4.3996 4.4403 4.4403 4.5585 4.5585 4.6767 4.6767 4.9228 4.9228 5.0685 5.0685 5.3649 5.3649 5.6578 5.6578 6.2140 6.2140 6.4812 6.4812 6.8471 6.8471 6.9073 6.9073 7.1819 7.1819 7.7363 7.7363 8.0596 8.0596 8.1180 8.1180 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 0.9972 0.9972 0.0000 0.0000 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 0.3849-0.0000 ( 6802 PWs) bands (ev): -7.5208 -7.5208 -7.4834 -7.4834 -7.1619 -7.1619 -6.9988 -6.9988 -6.6452 -6.6452 -6.4870 -6.4870 -5.2466 -5.2466 -4.3141 -4.3141 -4.2306 -4.2306 -3.8334 -3.8334 -3.7660 -3.7660 -2.8656 -2.8656 0.8722 0.8722 1.0316 1.0316 1.7005 1.7005 1.9780 1.9780 2.2253 2.2253 2.4287 2.4287 2.8054 2.8054 2.8470 2.8470 2.9489 2.9489 3.0806 3.0806 3.1574 3.1574 3.4522 3.4522 3.6669 3.6669 3.9622 3.9622 4.0974 4.0974 4.3487 4.3487 4.5030 4.5030 4.8196 4.8196 4.9339 4.9339 5.2665 5.2665 6.0178 6.0178 6.4054 6.4054 7.0029 7.0029 7.5834 7.5834 7.8064 7.8064 8.0896 8.0896 8.1958 8.1958 8.4597 8.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 0.3849 0.0611 ( 6785 PWs) bands (ev): -7.5103 -7.5103 -7.4966 -7.4966 -7.1452 -7.1452 -7.0198 -7.0198 -6.6277 -6.6277 -6.4977 -6.4977 -5.2465 -5.2465 -4.2816 -4.2816 -4.2678 -4.2678 -3.8177 -3.8177 -3.7765 -3.7765 -2.8657 -2.8657 0.8686 0.8686 1.0427 1.0427 1.6455 1.6455 2.0213 2.0213 2.3167 2.3167 2.3981 2.3981 2.7547 2.7547 2.7945 2.7945 2.9700 2.9700 3.0162 3.0162 3.2817 3.2817 3.3563 3.3563 3.7402 3.7402 3.8931 3.8931 4.2421 4.2421 4.3442 4.3442 4.5000 4.5000 4.6788 4.6788 5.0260 5.0260 5.2088 5.2088 6.0016 6.0016 6.5665 6.5665 6.8047 6.8047 7.7102 7.7102 7.8854 7.8854 8.0768 8.0768 8.1745 8.1745 8.3790 8.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6774 PWs) bands (ev): -6.8811 -6.8811 -6.8689 -6.8689 -6.7590 -6.7590 -6.7541 -6.7541 -6.6616 -6.6616 -6.5104 -6.5104 -4.8480 -4.8480 -4.7088 -4.7088 -4.5920 -4.5920 -4.1974 -4.1974 -4.1897 -4.1897 -3.3543 -3.3543 0.3739 0.3739 0.5785 0.5785 1.3332 1.3332 1.8450 1.8450 1.9956 1.9956 2.0218 2.0218 2.5408 2.5408 2.5870 2.5870 2.5926 2.5926 2.7602 2.7602 3.0355 3.0355 3.0954 3.0954 3.4566 3.4566 3.6250 3.6250 4.0291 4.0291 4.2017 4.2017 4.2499 4.2499 4.6162 4.6162 4.8713 4.8713 5.0154 5.0154 5.7369 5.7369 6.7190 6.7190 6.8357 6.8357 7.6699 7.6699 7.7524 7.7524 8.0766 8.0766 8.1912 8.1912 8.5362 8.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0611 ( 6772 PWs) bands (ev): -6.8811 -6.8811 -6.8689 -6.8689 -6.7591 -6.7591 -6.7540 -6.7540 -6.6617 -6.6617 -6.5104 -6.5104 -4.8412 -4.8412 -4.7317 -4.7317 -4.5677 -4.5677 -4.2418 -4.2418 -4.1532 -4.1532 -3.3546 -3.3546 0.4122 0.4122 0.5142 0.5142 1.4708 1.4708 1.7589 1.7589 1.8933 1.8933 2.0171 2.0171 2.5393 2.5393 2.5611 2.5611 2.6611 2.6611 2.7981 2.7981 3.0353 3.0353 3.2349 3.2349 3.3610 3.3610 3.7584 3.7584 3.8729 3.8729 4.0680 4.0680 4.2273 4.2273 4.6092 4.6092 4.9909 4.9909 5.0670 5.0670 5.8515 5.8515 6.4393 6.4393 6.9234 6.9234 7.6180 7.6180 7.7397 7.7397 8.0510 8.0510 8.3607 8.3607 8.5046 8.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2887-0.0000 ( 6797 PWs) bands (ev): -7.7208 -7.7208 -7.6771 -7.6771 -7.3253 -7.3253 -7.1353 -7.1353 -6.7047 -6.7047 -6.5172 -6.5172 -5.4296 -5.4296 -4.1224 -4.1224 -4.1144 -4.1144 -3.6222 -3.6222 -3.5970 -3.5970 -2.7107 -2.7107 1.4662 1.4662 1.4929 1.4929 1.8639 1.8639 1.9033 1.9033 2.2746 2.2746 2.3549 2.3549 2.6052 2.6052 2.8117 2.8117 2.9301 2.9301 3.2580 3.2580 3.3713 3.3713 3.5809 3.5809 3.8338 3.8338 4.1329 4.1329 4.3560 4.3560 4.5825 4.5825 4.7528 4.7528 4.9825 4.9825 5.1257 5.1257 5.3240 5.3240 5.8870 5.8870 6.8596 6.8596 7.0927 7.0927 7.2285 7.2285 7.4778 7.4778 7.9806 7.9806 8.1763 8.1763 8.5857 8.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2887 0.0611 ( 6784 PWs) bands (ev): -7.7120 -7.7120 -7.6889 -7.6889 -7.3079 -7.3079 -7.1578 -7.1578 -6.6802 -6.6802 -6.5348 -6.5348 -5.4277 -5.4277 -4.1674 -4.1674 -4.0637 -4.0637 -3.6506 -3.6506 -3.5749 -3.5749 -2.7108 -2.7108 1.4368 1.4368 1.5321 1.5321 1.8242 1.8242 1.9488 1.9488 2.2117 2.2117 2.4212 2.4212 2.6018 2.6018 2.7618 2.7618 2.9718 2.9718 3.1923 3.1923 3.4454 3.4454 3.6034 3.6034 3.8102 3.8102 4.1087 4.1087 4.3680 4.3680 4.6101 4.6101 4.7266 4.7266 4.9265 4.9265 5.1599 5.1599 5.3345 5.3345 5.9037 5.9037 6.9077 6.9077 7.0366 7.0366 7.2628 7.2628 7.3978 7.3978 8.0486 8.0486 8.2061 8.2061 8.4406 8.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4811-0.0000 ( 6807 PWs) bands (ev): -7.0149 -7.0149 -6.9951 -6.9951 -6.7770 -6.7770 -6.7026 -6.7026 -6.5390 -6.5390 -6.4134 -6.4134 -4.7550 -4.7550 -4.5847 -4.5847 -4.5397 -4.5397 -4.3089 -4.3089 -4.2767 -4.2767 -3.3430 -3.3430 0.7040 0.7040 0.7593 0.7593 1.4933 1.4933 1.6289 1.6289 1.7200 1.7200 1.8632 1.8632 2.0531 2.0531 2.1356 2.1356 2.2972 2.2972 2.8625 2.8625 2.9930 2.9930 3.1293 3.1293 3.3566 3.3566 3.6471 3.6471 3.9211 3.9211 4.2754 4.2754 4.5204 4.5204 4.7181 4.7181 4.9537 4.9537 5.2165 5.2165 5.5923 5.5923 6.8762 6.8762 7.0509 7.0509 7.5483 7.5483 7.7443 7.7443 8.0751 8.0751 8.4669 8.4669 8.8002 8.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4811 0.0611 ( 6817 PWs) bands (ev): -7.0095 -7.0095 -7.0016 -7.0016 -6.7706 -6.7706 -6.7097 -6.7097 -6.5369 -6.5369 -6.4140 -6.4140 -4.7543 -4.7543 -4.5910 -4.5910 -4.5330 -4.5330 -4.3125 -4.3125 -4.2743 -4.2743 -3.3430 -3.3430 0.6717 0.6717 0.8028 0.8028 1.5052 1.5052 1.6074 1.6074 1.6729 1.6729 1.8708 1.8708 1.9868 1.9868 2.2288 2.2288 2.4315 2.4315 2.7353 2.7353 2.9537 2.9537 3.0521 3.0521 3.4576 3.4576 3.7220 3.7220 3.9353 3.9353 4.1509 4.1509 4.5865 4.5865 4.7081 4.7081 4.9592 4.9592 5.2462 5.2462 5.5480 5.5480 6.7489 6.7489 7.3177 7.3177 7.4886 7.4886 7.7289 7.7289 8.0353 8.0353 8.3787 8.3787 8.7450 8.7450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.5774-0.0000 ( 6783 PWs) bands (ev): -6.6837 -6.6837 -6.6601 -6.6601 -6.5607 -6.5607 -6.5560 -6.5560 -6.3978 -6.3978 -6.3675 -6.3675 -4.7561 -4.7561 -4.7536 -4.7536 -4.6576 -4.6576 -4.6335 -4.6335 -4.0402 -4.0402 -3.9990 -3.9990 0.8402 0.8402 0.9053 0.9053 1.0697 1.0697 1.3528 1.3528 1.4009 1.4009 1.4977 1.4977 1.7976 1.7976 1.8680 1.8680 2.0208 2.0208 2.5842 2.5842 2.8443 2.8443 2.8714 2.8714 3.2651 3.2651 3.3599 3.3599 3.6587 3.6587 4.4665 4.4665 4.5963 4.5963 4.7824 4.7824 4.8633 4.8633 4.9938 4.9938 5.2552 5.2552 7.1819 7.1819 7.2302 7.2302 7.2645 7.2645 7.9424 7.9424 8.4218 8.4218 8.4722 8.4722 9.2976 9.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.5774 0.0611 ( 6804 PWs) bands (ev): -6.6837 -6.6837 -6.6601 -6.6601 -6.5607 -6.5607 -6.5560 -6.5560 -6.3978 -6.3978 -6.3675 -6.3675 -4.7561 -4.7561 -4.7536 -4.7536 -4.6577 -4.6577 -4.6336 -4.6336 -4.0403 -4.0403 -3.9991 -3.9991 0.8443 0.8443 0.9132 0.9132 1.0808 1.0808 1.3085 1.3085 1.3729 1.3729 1.4527 1.4527 1.8749 1.8749 1.9715 1.9715 2.1128 2.1128 2.4830 2.4830 2.6519 2.6519 2.6620 2.6620 3.5736 3.5736 3.6066 3.6066 3.8281 3.8281 4.1726 4.1726 4.3285 4.3285 4.4114 4.4114 5.1530 5.1530 5.1689 5.1689 5.4381 5.4381 7.0926 7.0926 7.1106 7.1106 7.1409 7.1409 8.1176 8.1176 8.5587 8.5587 8.6377 8.6377 9.1654 9.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1925-0.0611 ( 6724 PWs) bands (ev): -8.1513 -8.1513 -8.1231 -8.1231 -7.6873 -7.6873 -7.5167 -7.5167 -6.8749 -6.8749 -6.7160 -6.7160 -5.8480 -5.8480 -4.0689 -4.0689 -3.8440 -3.8440 -3.1438 -3.1438 -2.9461 -2.9461 -2.2637 -2.2637 2.2484 2.2484 2.2908 2.2908 2.6517 2.6517 2.7813 2.7813 2.9530 2.9530 3.0459 3.0459 3.2392 3.2392 3.4791 3.4791 3.5668 3.5668 3.7492 3.7492 3.9009 3.9009 4.1496 4.1496 4.4240 4.4240 4.5477 4.5477 4.5919 4.5919 4.6244 4.6244 4.7293 4.7293 5.1791 5.1791 5.3684 5.3684 5.6277 5.6277 6.3168 6.3168 6.4446 6.4446 6.7382 6.7382 6.9337 6.9337 7.2081 7.2081 7.7726 7.7726 8.0370 8.0370 8.1175 8.1175 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 0.1557 0.1557 0.0000 0.0000 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 0.3849-0.0611 ( 6785 PWs) bands (ev): -7.5160 -7.5160 -7.4898 -7.4898 -7.1541 -7.1541 -7.0079 -7.0079 -6.6398 -6.6398 -6.4894 -6.4894 -5.2472 -5.2472 -4.3064 -4.3064 -4.2365 -4.2365 -3.8451 -3.8451 -3.7552 -3.7552 -2.8658 -2.8658 0.9294 0.9294 0.9511 0.9511 1.8049 1.8049 1.9593 1.9593 2.1708 2.1708 2.3485 2.3485 2.8044 2.8044 2.8832 2.8832 2.9360 2.9360 3.0703 3.0703 3.3114 3.3114 3.4835 3.4835 3.6745 3.6745 3.7333 3.7333 4.1826 4.1826 4.2910 4.2910 4.5946 4.5946 4.7789 4.7789 4.9291 4.9291 5.3050 5.3050 6.0963 6.0963 6.2574 6.2574 7.0954 7.0954 7.5167 7.5167 7.8131 7.8131 8.0459 8.0459 8.2647 8.2647 8.4519 8.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9357 0.9357 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 0.4811-0.0611 ( 6817 PWs) bands (ev): -7.0131 -7.0131 -6.9973 -6.9973 -6.7752 -6.7752 -6.7042 -6.7042 -6.5389 -6.5389 -6.4134 -6.4134 -4.7551 -4.7551 -4.5794 -4.5794 -4.5463 -4.5463 -4.3014 -4.3014 -4.2829 -4.2829 -3.3430 -3.3430 0.6525 0.6525 0.8391 0.8391 1.4855 1.4855 1.5411 1.5411 1.6719 1.6719 1.9324 1.9324 2.0062 2.0062 2.2860 2.2860 2.4101 2.4101 2.7010 2.7010 2.9010 2.9010 3.1481 3.1481 3.3178 3.3178 3.6512 3.6512 4.1500 4.1500 4.2841 4.2841 4.4232 4.4232 4.7366 4.7366 4.8724 4.8724 5.2158 5.2158 5.5961 5.5961 6.8162 6.8162 7.2043 7.2043 7.4608 7.4608 7.7928 7.7928 8.1518 8.1518 8.4087 8.4087 8.6142 8.6142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 6.2938 ev ! total energy = -180.56788774 Ry Harris-Foulkes estimate = -180.56788774 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 19.84897067 Ry hartree contribution = 16.93281136 Ry xc contribution = -40.90655577 Ry ewald contribution = -176.44300361 Ry smearing contrib. (-TS) = -0.00011039 Ry convergence has been achieved in 16 iterations Writing output data file BiSe.save init_run : 1.88s CPU 2.75s WALL ( 1 calls) electrons : 65.87s CPU 67.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 2.01s WALL ( 1 calls) potinit : 0.04s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 57.49s CPU 59.12s WALL ( 16 calls) sum_band : 7.74s CPU 7.84s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.14s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.11s WALL ( 17 calls) mix_rho : 0.08s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.06s WALL ( 561 calls) cegterg : 56.85s CPU 58.44s WALL ( 272 calls) Called by sum_band: Called by *egterg: h_psi : 39.77s CPU 40.55s WALL ( 1016 calls) g_psi : 0.03s CPU 0.04s WALL ( 727 calls) cdiaghg : 12.61s CPU 12.43s WALL ( 999 calls) cegterg:over : 2.39s CPU 2.26s WALL ( 727 calls) cegterg:upda : 0.70s CPU 0.93s WALL ( 727 calls) cegterg:last : 0.42s CPU 0.53s WALL ( 272 calls) Called by h_psi: h_psi:vloc : 37.40s CPU 37.81s WALL ( 1016 calls) h_psi:vnl : 2.35s CPU 2.70s WALL ( 1016 calls) add_vuspsi : 0.76s CPU 1.06s WALL ( 1016 calls) General routines calbec : 1.59s CPU 1.63s WALL ( 1016 calls) fft : 0.13s CPU 0.20s WALL ( 285 calls) fftw : 44.83s CPU 44.54s WALL ( 255208 calls) Parallel routines fft_scatter : 42.19s CPU 34.85s WALL ( 255493 calls) PWSCF : 1m12.19s CPU 1m18.66s WALL This run was terminated on: 19:33:43 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=