Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:35 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 72 processors 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 29 8 1941 1009 158 Max 46 30 9 1948 1030 167 Sum 3283 2149 637 139881 73479 11631 bravais-lattice index = 14 lattice parameter (alat) = 12.4628 a.u. unit-cell volume = 1540.4021 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.462845 celldm(2)= 1.000000 celldm(3)= 0.918870 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500008 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500008 0.866021 0.000000 ) a(3) = ( 0.000000 0.000000 0.918870 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577363 -0.000000 ) b(2) = ( 0.000000 1.154707 -0.000000 ) b(3) = ( 0.000000 0.000000 1.088293 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /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 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Br 7.00 79.90400 Br( 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 [0,0,1] 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 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4594352 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4594352 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2720732), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5441464), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886767 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886767 0.2720732), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886767 -0.5441464), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5773534 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5773534 0.2720732), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773534 -0.5441464), wk = 0.0156250 k( 10) = ( 0.2500000 0.1443407 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1443407 0.2720732), wk = 0.0625000 k( 12) = ( 0.2500000 0.1443407 -0.5441464), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330174 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4330174 0.2720732), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330174 -0.5441464), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330127 0.2720732), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330127 -0.5441464), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1443360 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1443360 0.2720732), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1443360 -0.5441464), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2886814 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2886814 0.2720732), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2886814 -0.5441464), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0000047 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0000047 0.2720732), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0000047 -0.5441464), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8660349 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8660349 0.2720732), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8660349 -0.5441464), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 139881 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 73479 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 276, 84) NL pseudopotentials 0.32 Mb ( 138, 152) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1944) G-vector shells 0.01 Mb ( 995) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 276, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.39 Mb ( 152, 2, 84) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 69.99806, renormalised to 70.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 43.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 1.8 total cpu time spent up to now is 24.1 secs total energy = -458.10224044 Ry Harris-Foulkes estimate = -458.39209570 Ry estimated scf accuracy < 0.37565134 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.7 secs total energy = -457.99072569 Ry Harris-Foulkes estimate = -458.77853648 Ry estimated scf accuracy < 2.41166467 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 3.0 total cpu time spent up to now is 48.7 secs total energy = -458.32132950 Ry Harris-Foulkes estimate = -458.32412904 Ry estimated scf accuracy < 0.00793279 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 2.0 total cpu time spent up to now is 59.6 secs total energy = -458.32304973 Ry Harris-Foulkes estimate = -458.32377377 Ry estimated scf accuracy < 0.00212009 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -458.32337407 Ry Harris-Foulkes estimate = -458.32357831 Ry estimated scf accuracy < 0.00069891 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 75.8 secs total energy = -458.32347074 Ry Harris-Foulkes estimate = -458.32350584 Ry estimated scf accuracy < 0.00012919 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 84.0 secs total energy = -458.32348436 Ry Harris-Foulkes estimate = -458.32348625 Ry estimated scf accuracy < 0.00000534 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-09, avg # of iterations = 2.2 total cpu time spent up to now is 94.5 secs total energy = -458.32348544 Ry Harris-Foulkes estimate = -458.32348551 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 104.7 secs total energy = -458.32348549 Ry Harris-Foulkes estimate = -458.32348550 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 115.2 secs total energy = -458.32348549 Ry Harris-Foulkes estimate = -458.32348550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 1.8 total cpu time spent up to now is 124.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9151 PWs) bands (ev): -55.2862 -55.2862 -55.2511 -55.2511 -31.1640 -31.1640 -31.0798 -31.0798 -28.7662 -28.7662 -28.6712 -28.6712 -28.6088 -28.6088 -28.4946 -28.4946 -10.3740 -10.3740 -9.6576 -9.6576 -9.6198 -9.6198 -9.5366 -9.5366 -9.4861 -9.4861 -9.4578 -9.4578 -0.3484 -0.3484 0.0085 0.0085 0.2732 0.2732 0.4565 0.4565 1.3900 1.3900 1.4909 1.4909 1.6222 1.6222 1.7047 1.7047 2.0382 2.0382 2.0649 2.0649 2.1428 2.1428 2.2567 2.2567 2.3061 2.3061 2.3384 2.3384 3.2897 3.2897 3.3153 3.3153 3.8875 3.8875 3.9353 3.9353 4.2821 4.2821 6.0078 6.0078 6.0437 6.0437 6.4147 6.4147 6.5185 6.5185 7.6106 7.6106 7.6875 7.6875 7.9491 7.9491 8.6558 8.6558 8.7386 8.7386 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 0.9971 0.9971 0.9609 0.9609 0.0000 0.0000 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 0.2721 ( 9182 PWs) bands (ev): -55.2813 -55.2813 -55.2562 -55.2562 -31.1498 -31.1498 -31.0905 -31.0905 -28.7297 -28.7297 -28.6622 -28.6622 -28.6180 -28.6180 -28.5378 -28.5378 -10.2606 -10.2606 -9.6667 -9.6667 -9.6305 -9.6305 -9.5968 -9.5968 -9.5112 -9.5112 -9.4858 -9.4858 -0.0810 -0.0810 0.3889 0.3889 0.4403 0.4403 0.6372 0.6372 1.2121 1.2121 1.2740 1.2740 1.3238 1.3238 1.5894 1.5894 1.6168 1.6168 1.8140 1.8140 1.8492 1.8492 2.3403 2.3403 2.7479 2.7479 2.8401 2.8401 2.9970 2.9970 3.0978 3.0978 3.5891 3.5891 3.8592 3.8592 4.8967 4.8967 6.0018 6.0018 6.0700 6.0700 6.3343 6.3343 6.4300 6.4300 7.2136 7.2136 8.0050 8.0050 8.0531 8.0531 8.7416 8.7416 8.8160 8.8160 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 0.9981 0.9981 0.7805 0.7805 0.0000 0.0000 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 0.0000-0.5441 ( 9218 PWs) bands (ev): -55.2689 -55.2689 -55.2689 -55.2689 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6368 -28.6368 -28.6368 -28.6368 -9.9741 -9.9741 -9.9741 -9.9741 -9.5690 -9.5690 -9.5690 -9.5690 -9.5423 -9.5423 -9.5423 -9.5423 0.5740 0.5740 0.5740 0.5740 0.8355 0.8355 0.8355 0.8355 1.0340 1.0340 1.0340 1.0340 1.3716 1.3716 1.3716 1.3716 1.5122 1.5122 1.5122 1.5122 1.5766 1.5766 1.5766 1.5766 2.6839 2.6839 2.6839 2.6839 3.3957 3.3957 3.3957 3.3957 3.6148 3.6148 3.6148 3.6148 5.8977 5.8977 5.8977 5.8977 6.1113 6.1113 6.1113 6.1113 6.2189 6.2189 6.2189 6.2189 8.6591 8.6591 8.6591 8.6591 8.7092 8.7092 8.7092 8.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1457 0.1457 0.1457 0.1457 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9180 PWs) bands (ev): -55.2863 -55.2863 -55.2512 -55.2512 -31.1640 -31.1640 -31.0799 -31.0799 -28.7662 -28.7662 -28.6713 -28.6713 -28.6088 -28.6088 -28.4947 -28.4947 -10.2991 -10.2991 -9.6688 -9.6688 -9.6373 -9.6373 -9.5631 -9.5631 -9.5069 -9.5069 -9.4805 -9.4805 -0.2603 -0.2603 0.1403 0.1403 0.3568 0.3568 0.6150 0.6150 1.3946 1.3946 1.4767 1.4767 1.5598 1.5598 1.6634 1.6634 1.8498 1.8498 1.9562 1.9562 2.0361 2.0361 2.1829 2.1829 2.3276 2.3276 2.7001 2.7001 2.9332 2.9332 3.4181 3.4181 3.6353 3.6353 3.8079 3.8079 4.3050 4.3050 6.0014 6.0014 6.0398 6.0398 6.2434 6.2434 6.4989 6.4989 7.6993 7.6993 7.9151 7.9151 8.0756 8.0756 8.7378 8.7378 8.8653 8.8653 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 0.9982 0.9982 0.9703 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2721 ( 9184 PWs) bands (ev): -55.2812 -55.2812 -55.2564 -55.2564 -31.1499 -31.1499 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6180 -28.6180 -28.5378 -28.5378 -10.1911 -10.1911 -9.6625 -9.6625 -9.6445 -9.6445 -9.5832 -9.5832 -9.5610 -9.5610 -9.5265 -9.5265 -0.0443 -0.0443 0.3948 0.3948 0.5157 0.5157 0.8001 0.8001 1.0386 1.0386 1.2038 1.2038 1.3407 1.3407 1.4900 1.4900 1.6647 1.6647 1.8001 1.8001 1.9873 1.9873 2.5195 2.5195 2.6616 2.6616 2.7291 2.7291 2.9662 2.9662 3.2799 3.2799 3.4060 3.4060 3.7165 3.7165 4.9759 4.9759 6.0057 6.0057 6.0779 6.0779 6.2042 6.2042 6.4053 6.4053 7.3138 7.3138 7.9234 7.9234 7.9925 7.9925 8.7129 8.7129 8.8051 8.8051 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 0.9975 0.9975 0.6652 0.6652 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5441 ( 9234 PWs) bands (ev): -55.2690 -55.2690 -55.2690 -55.2690 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6368 -28.6368 -28.6368 -28.6368 -9.9213 -9.9213 -9.9210 -9.9210 -9.6011 -9.6011 -9.5963 -9.5963 -9.5731 -9.5731 -9.5686 -9.5686 0.4102 0.4102 0.4118 0.4118 0.8003 0.8003 0.8257 0.8257 1.1199 1.1199 1.1749 1.1749 1.2418 1.2418 1.2622 1.2622 1.5068 1.5068 1.5847 1.5847 1.7710 1.7710 1.7919 1.7919 2.9497 2.9497 2.9663 2.9663 3.2542 3.2542 3.2996 3.2996 3.5173 3.5173 3.5392 3.5392 5.9208 5.9208 5.9432 5.9432 6.0724 6.0724 6.1134 6.1134 6.2438 6.2438 6.2643 6.2643 8.2991 8.2991 8.3110 8.3110 8.5722 8.5722 8.5855 8.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7482 0.7482 0.1275 0.1275 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 ( 9170 PWs) bands (ev): -55.2862 -55.2862 -55.2512 -55.2512 -31.1640 -31.1640 -31.0799 -31.0799 -28.7662 -28.7662 -28.6713 -28.6713 -28.6088 -28.6088 -28.4947 -28.4947 -10.1998 -10.1998 -9.7099 -9.7099 -9.6516 -9.6516 -9.6141 -9.6141 -9.5532 -9.5532 -9.4505 -9.4505 -0.2000 -0.2000 0.3136 0.3136 0.5144 0.5144 0.9608 0.9608 1.3187 1.3187 1.4276 1.4276 1.5037 1.5037 1.5534 1.5534 1.7526 1.7526 1.8260 1.8260 1.8986 1.8986 2.0275 2.0275 2.1908 2.1908 2.6057 2.6057 3.1555 3.1555 3.2656 3.2656 3.6304 3.6304 3.9050 3.9050 4.2495 4.2495 5.9511 5.9511 6.0121 6.0121 6.0406 6.0406 6.4810 6.4810 7.7142 7.7142 8.1853 8.1853 8.2309 8.2309 8.7282 8.7282 9.2621 9.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9685 0.9685 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 0.2721 ( 9202 PWs) bands (ev): -55.2812 -55.2812 -55.2565 -55.2565 -31.1500 -31.1500 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6181 -28.6181 -28.5378 -28.5378 -10.0973 -10.0973 -9.6987 -9.6987 -9.6475 -9.6475 -9.6139 -9.6139 -9.5681 -9.5681 -9.5604 -9.5604 -0.0135 -0.0135 0.4894 0.4894 0.6582 0.6582 0.8324 0.8324 0.9952 0.9952 1.1694 1.1694 1.2803 1.2803 1.3791 1.3791 1.6568 1.6568 1.7408 1.7408 2.1946 2.1946 2.3612 2.3612 2.6253 2.6253 2.6997 2.6997 2.9653 2.9653 3.2918 3.2918 3.4369 3.4369 3.7813 3.7813 4.9880 4.9880 5.9705 5.9705 6.0166 6.0166 6.0891 6.0891 6.3899 6.3899 7.3831 7.3831 7.9667 7.9667 8.0417 8.0417 8.7063 8.7063 8.7634 8.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9945 0.9945 0.4667 0.4667 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 = 0.0000-0.5774-0.5441 ( 9200 PWs) bands (ev): -55.2689 -55.2689 -55.2689 -55.2689 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6367 -28.6367 -28.6367 -28.6367 -9.8433 -9.8433 -9.8433 -9.8433 -9.6625 -9.6625 -9.6625 -9.6625 -9.5904 -9.5904 -9.5904 -9.5904 0.3634 0.3634 0.3634 0.3634 0.7729 0.7729 0.7729 0.7729 0.9772 0.9772 0.9772 0.9772 1.3266 1.3266 1.3266 1.3266 1.6837 1.6837 1.6837 1.6837 1.8850 1.8850 1.8850 1.8850 3.0374 3.0374 3.0374 3.0374 3.3143 3.3143 3.3143 3.3143 3.5247 3.5247 3.5247 3.5247 5.9472 5.9472 5.9472 5.9472 6.1017 6.1017 6.1017 6.1017 6.2218 6.2218 6.2218 6.2218 8.0599 8.0599 8.0599 8.0599 8.4231 8.4231 8.4231 8.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2576 0.2576 0.2576 0.2576 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.0000 ( 9180 PWs) bands (ev): -55.2863 -55.2863 -55.2512 -55.2512 -31.1640 -31.1640 -31.0799 -31.0799 -28.7662 -28.7662 -28.6713 -28.6713 -28.6088 -28.6088 -28.4947 -28.4947 -10.2991 -10.2991 -9.6688 -9.6688 -9.6373 -9.6373 -9.5631 -9.5631 -9.5069 -9.5069 -9.4805 -9.4805 -0.2603 -0.2603 0.1403 0.1403 0.3568 0.3568 0.6150 0.6150 1.3946 1.3946 1.4767 1.4767 1.5598 1.5598 1.6634 1.6634 1.8498 1.8498 1.9562 1.9562 2.0361 2.0361 2.1829 2.1829 2.3276 2.3276 2.7001 2.7001 2.9332 2.9332 3.4181 3.4181 3.6353 3.6353 3.8079 3.8079 4.3050 4.3050 6.0014 6.0014 6.0398 6.0398 6.2434 6.2434 6.4989 6.4989 7.6993 7.6993 7.9151 7.9151 8.0756 8.0756 8.7378 8.7378 8.8653 8.8653 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 0.9982 0.9982 0.9703 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.2721 ( 9184 PWs) bands (ev): -55.2812 -55.2812 -55.2564 -55.2564 -31.1499 -31.1499 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6180 -28.6180 -28.5378 -28.5378 -10.1911 -10.1911 -9.6625 -9.6625 -9.6445 -9.6445 -9.5832 -9.5832 -9.5610 -9.5610 -9.5265 -9.5265 -0.0443 -0.0443 0.3948 0.3948 0.5157 0.5157 0.8001 0.8001 1.0386 1.0386 1.2038 1.2038 1.3407 1.3407 1.4900 1.4900 1.6647 1.6647 1.8001 1.8001 1.9873 1.9873 2.5195 2.5195 2.6616 2.6616 2.7291 2.7291 2.9662 2.9662 3.2799 3.2799 3.4060 3.4060 3.7165 3.7165 4.9759 4.9759 6.0057 6.0057 6.0779 6.0779 6.2042 6.2042 6.4053 6.4053 7.3138 7.3138 7.9234 7.9234 7.9925 7.9925 8.7129 8.7129 8.8051 8.8051 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 0.9975 0.9975 0.6652 0.6652 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.5441 ( 9234 PWs) bands (ev): -55.2690 -55.2690 -55.2690 -55.2690 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6368 -28.6368 -28.6368 -28.6368 -9.9213 -9.9213 -9.9210 -9.9210 -9.6011 -9.6011 -9.5963 -9.5963 -9.5731 -9.5731 -9.5686 -9.5686 0.4102 0.4102 0.4118 0.4118 0.8003 0.8003 0.8257 0.8257 1.1199 1.1199 1.1749 1.1749 1.2418 1.2418 1.2622 1.2622 1.5068 1.5068 1.5847 1.5847 1.7710 1.7710 1.7919 1.7919 2.9497 2.9497 2.9663 2.9663 3.2542 3.2542 3.2996 3.2996 3.5173 3.5173 3.5392 3.5392 5.9208 5.9208 5.9432 5.9432 6.0724 6.0724 6.1134 6.1134 6.2438 6.2438 6.2643 6.2643 8.2991 8.2991 8.3110 8.3110 8.5722 8.5722 8.5855 8.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7482 0.7482 0.1276 0.1276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9230 PWs) bands (ev): -55.2865 -55.2865 -55.2514 -55.2514 -31.1641 -31.1641 -31.0800 -31.0800 -28.7662 -28.7662 -28.6714 -28.6714 -28.6089 -28.6089 -28.4948 -28.4948 -10.2013 -10.2013 -9.6897 -9.6897 -9.6673 -9.6673 -9.6129 -9.6129 -9.5573 -9.5573 -9.4508 -9.4508 -0.1235 -0.1235 0.3142 0.3142 0.4557 0.4557 0.8363 0.8363 1.3416 1.3416 1.3989 1.3989 1.4995 1.4995 1.5601 1.5601 1.6917 1.6917 1.7528 1.7528 1.9069 1.9069 2.2753 2.2753 2.3629 2.3629 2.6148 2.6148 3.0657 3.0657 3.1698 3.1698 3.5735 3.5735 3.9254 3.9254 4.2424 4.2424 5.9892 5.9892 6.0340 6.0340 6.1014 6.1014 6.3872 6.3872 7.8989 7.8989 8.0387 8.0387 8.1968 8.1968 8.9754 8.9754 9.0494 9.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9804 0.9804 0.2612 0.2612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2721 ( 9194 PWs) bands (ev): -55.2811 -55.2811 -55.2565 -55.2565 -31.1500 -31.1500 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6181 -28.6181 -28.5378 -28.5378 -10.0995 -10.0995 -9.6704 -9.6704 -9.6585 -9.6585 -9.6278 -9.6278 -9.5752 -9.5752 -9.5545 -9.5545 0.0423 0.0423 0.5129 0.5129 0.5705 0.5705 0.8582 0.8582 0.9995 0.9995 1.0570 1.0570 1.2663 1.2663 1.4496 1.4496 1.5921 1.5921 1.8675 1.8675 2.0997 2.0997 2.3983 2.3983 2.6234 2.6234 2.6978 2.6978 3.0944 3.0944 3.2090 3.2090 3.4067 3.4067 3.8096 3.8096 4.9830 4.9830 5.9989 5.9989 6.0792 6.0792 6.0844 6.0844 6.3181 6.3181 7.3999 7.3999 7.9200 7.9200 7.9591 7.9591 8.7030 8.7030 8.9249 8.9249 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 0.9985 0.9985 0.6434 0.6434 0.5516 0.5516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5441 ( 9178 PWs) bands (ev): -55.2688 -55.2688 -55.2688 -55.2688 -31.1184 -31.1184 -31.1184 -31.1184 -28.6406 -28.6406 -28.6406 -28.6406 -28.6367 -28.6367 -28.6367 -28.6367 -9.8482 -9.8482 -9.8482 -9.8482 -9.6310 -9.6310 -9.6310 -9.6310 -9.6171 -9.6171 -9.6171 -9.6171 0.4188 0.4188 0.4188 0.4188 0.7553 0.7553 0.7553 0.7553 0.8722 0.8722 0.8722 0.8722 1.4662 1.4662 1.4662 1.4662 1.5964 1.5964 1.5964 1.5964 1.8781 1.8781 1.8781 1.8781 3.0629 3.0629 3.0629 3.0629 3.2966 3.2966 3.2966 3.2966 3.5458 3.5458 3.5458 3.5458 5.9849 5.9849 5.9849 5.9849 6.0579 6.0579 6.0579 6.0579 6.2230 6.2230 6.2230 6.2230 8.1108 8.1108 8.1108 8.1108 8.3881 8.3881 8.3881 8.3881 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 0.9995 0.9995 0.9995 0.9995 0.8961 0.8961 0.8961 0.8961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 9230 PWs) bands (ev): -55.2865 -55.2865 -55.2514 -55.2514 -31.1641 -31.1641 -31.0800 -31.0800 -28.7662 -28.7662 -28.6714 -28.6714 -28.6089 -28.6089 -28.4948 -28.4948 -10.2014 -10.2014 -9.6806 -9.6806 -9.6701 -9.6701 -9.6292 -9.6292 -9.5508 -9.5508 -9.4470 -9.4470 -0.1162 -0.1162 0.3108 0.3108 0.4408 0.4408 0.8231 0.8231 1.3527 1.3527 1.4206 1.4206 1.5073 1.5073 1.5606 1.5606 1.6667 1.6667 1.7356 1.7356 1.9109 1.9109 2.2767 2.2767 2.3867 2.3867 2.6445 2.6445 3.0385 3.0385 3.1710 3.1710 3.5824 3.5824 3.9079 3.9079 4.2387 4.2387 5.9918 5.9918 6.0363 6.0363 6.1485 6.1485 6.3440 6.3440 7.8727 7.8727 8.0302 8.0302 8.2301 8.2301 8.9436 8.9436 9.0776 9.0776 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 0.9991 0.9991 0.9769 0.9769 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.2721 ( 9194 PWs) bands (ev): -55.2811 -55.2811 -55.2565 -55.2565 -31.1500 -31.1500 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6181 -28.6181 -28.5378 -28.5378 -10.0995 -10.0995 -9.6736 -9.6736 -9.6560 -9.6560 -9.6346 -9.6346 -9.5774 -9.5774 -9.5445 -9.5445 0.0481 0.0481 0.5049 0.5049 0.5557 0.5557 0.8553 0.8553 0.9886 0.9886 1.0554 1.0554 1.2550 1.2550 1.4947 1.4947 1.5931 1.5931 1.8603 1.8603 2.0987 2.0987 2.4394 2.4394 2.6148 2.6148 2.6903 2.6903 3.1077 3.1077 3.2000 3.2000 3.3982 3.3982 3.7919 3.7919 4.9800 4.9800 5.9968 5.9968 6.0834 6.0834 6.1219 6.1219 6.2861 6.2861 7.3929 7.3929 7.8951 7.8951 7.9897 7.9897 8.7338 8.7338 8.8938 8.8938 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 0.9987 0.9987 0.5702 0.5702 0.0729 0.0729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.5441 ( 9178 PWs) bands (ev): -55.2688 -55.2688 -55.2688 -55.2688 -31.1184 -31.1184 -31.1184 -31.1184 -28.6406 -28.6406 -28.6406 -28.6406 -28.6367 -28.6367 -28.6367 -28.6367 -9.8483 -9.8483 -9.8478 -9.8478 -9.6472 -9.6472 -9.6446 -9.6446 -9.6033 -9.6033 -9.6011 -9.6011 0.4156 0.4156 0.4163 0.4163 0.7362 0.7362 0.7412 0.7412 0.8691 0.8691 0.8733 0.8733 1.4790 1.4790 1.4879 1.4879 1.6074 1.6074 1.6188 1.6188 1.8708 1.8708 1.8726 1.8726 3.0678 3.0678 3.0739 3.0739 3.2937 3.2937 3.3030 3.3030 3.5263 3.5263 3.5288 3.5288 5.9831 5.9831 5.9861 5.9861 6.0570 6.0570 6.0615 6.0615 6.2213 6.2213 6.2224 6.2224 8.1434 8.1434 8.1444 8.1444 8.3525 8.3525 8.3542 8.3542 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 0.9995 0.9995 0.9994 0.9994 0.9027 0.9027 0.8694 0.8694 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.0000 ( 9180 PWs) bands (ev): -55.2863 -55.2863 -55.2512 -55.2512 -31.1640 -31.1640 -31.0799 -31.0799 -28.7662 -28.7662 -28.6713 -28.6713 -28.6088 -28.6088 -28.4947 -28.4947 -10.2993 -10.2993 -9.6611 -9.6611 -9.6379 -9.6379 -9.5645 -9.5645 -9.5386 -9.5386 -9.4539 -9.4539 -0.2548 -0.2548 0.1377 0.1377 0.3279 0.3279 0.6309 0.6309 1.4544 1.4544 1.4813 1.4813 1.5041 1.5041 1.6571 1.6571 1.8740 1.8740 1.9386 1.9386 2.0266 2.0266 2.1707 2.1707 2.3608 2.3608 2.6600 2.6600 2.9641 2.9641 3.4372 3.4372 3.6279 3.6279 3.8044 3.8044 4.2993 4.2993 6.0011 6.0011 6.0419 6.0419 6.2776 6.2776 6.4640 6.4640 7.6565 7.6565 7.9457 7.9457 8.0852 8.0852 8.7001 8.7001 8.8985 8.8985 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 0.9982 0.9982 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.2721 ( 9184 PWs) bands (ev): -55.2812 -55.2812 -55.2564 -55.2564 -31.1499 -31.1499 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6180 -28.6180 -28.5378 -28.5378 -10.1912 -10.1912 -9.6659 -9.6659 -9.6200 -9.6200 -9.6125 -9.6125 -9.5720 -9.5720 -9.5068 -9.5068 -0.0416 -0.0416 0.3938 0.3938 0.4846 0.4846 0.8196 0.8196 1.0428 1.0428 1.2093 1.2093 1.3292 1.3292 1.4704 1.4704 1.6958 1.6958 1.7843 1.7843 2.0086 2.0086 2.5186 2.5186 2.6862 2.6862 2.7273 2.7273 2.9469 2.9469 3.2862 3.2862 3.4116 3.4116 3.6999 3.6999 4.9701 4.9701 5.9992 5.9992 6.0848 6.0848 6.2320 6.2320 6.3797 6.3797 7.3073 7.3073 7.9437 7.9437 7.9818 7.9818 8.7425 8.7425 8.7716 8.7716 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 0.9985 0.9985 0.5441 0.5441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.5441 ( 9232 PWs) bands (ev): -55.2690 -55.2690 -55.2690 -55.2690 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6368 -28.6368 -28.6368 -28.6368 -9.9214 -9.9214 -9.9212 -9.9212 -9.6086 -9.6086 -9.6070 -9.6070 -9.5622 -9.5622 -9.5608 -9.5608 0.4091 0.4091 0.4141 0.4141 0.7635 0.7635 0.7965 0.7965 1.1137 1.1137 1.1611 1.1611 1.2794 1.2794 1.3061 1.3061 1.5326 1.5326 1.6027 1.6027 1.7589 1.7589 1.7799 1.7799 2.9429 2.9429 2.9554 2.9554 3.2736 3.2736 3.3196 3.3196 3.4949 3.4949 3.5241 3.5241 5.9168 5.9168 5.9413 5.9413 6.0727 6.0727 6.1204 6.1204 6.2372 6.2372 6.2636 6.2636 8.3322 8.3322 8.3456 8.3456 8.5398 8.5398 8.5523 8.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7445 0.7445 0.0803 0.0803 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 =-0.5000-0.2887 0.0000 ( 9170 PWs) bands (ev): -55.2862 -55.2862 -55.2512 -55.2512 -31.1640 -31.1640 -31.0799 -31.0799 -28.7662 -28.7662 -28.6713 -28.6713 -28.6088 -28.6088 -28.4947 -28.4947 -10.1998 -10.1998 -9.7099 -9.7099 -9.6516 -9.6516 -9.6141 -9.6141 -9.5532 -9.5532 -9.4505 -9.4505 -0.2000 -0.2000 0.3136 0.3136 0.5144 0.5144 0.9608 0.9608 1.3187 1.3187 1.4276 1.4276 1.5037 1.5037 1.5534 1.5534 1.7526 1.7526 1.8260 1.8260 1.8986 1.8986 2.0275 2.0275 2.1908 2.1908 2.6057 2.6057 3.1555 3.1555 3.2656 3.2656 3.6304 3.6304 3.9050 3.9050 4.2495 4.2495 5.9511 5.9511 6.0121 6.0121 6.0406 6.0406 6.4810 6.4810 7.7142 7.7142 8.1853 8.1853 8.2309 8.2309 8.7282 8.7282 9.2621 9.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9685 0.9685 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 =-0.5000-0.2887 0.2721 ( 9202 PWs) bands (ev): -55.2812 -55.2812 -55.2565 -55.2565 -31.1500 -31.1500 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6181 -28.6181 -28.5378 -28.5378 -10.0973 -10.0973 -9.6987 -9.6987 -9.6475 -9.6475 -9.6139 -9.6139 -9.5680 -9.5680 -9.5604 -9.5604 -0.0135 -0.0135 0.4894 0.4894 0.6582 0.6582 0.8324 0.8324 0.9952 0.9952 1.1694 1.1694 1.2803 1.2803 1.3791 1.3791 1.6568 1.6568 1.7408 1.7408 2.1946 2.1946 2.3612 2.3612 2.6253 2.6253 2.6997 2.6997 2.9653 2.9653 3.2918 3.2918 3.4369 3.4369 3.7813 3.7813 4.9880 4.9880 5.9705 5.9705 6.0166 6.0166 6.0891 6.0891 6.3899 6.3899 7.3831 7.3831 7.9667 7.9667 8.0417 8.0417 8.7063 8.7063 8.7634 8.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9945 0.9945 0.4666 0.4666 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 =-0.5000-0.2887-0.5441 ( 9200 PWs) bands (ev): -55.2689 -55.2689 -55.2689 -55.2689 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6367 -28.6367 -28.6367 -28.6367 -9.8433 -9.8433 -9.8433 -9.8433 -9.6625 -9.6625 -9.6625 -9.6625 -9.5904 -9.5904 -9.5904 -9.5904 0.3634 0.3634 0.3634 0.3634 0.7729 0.7729 0.7729 0.7729 0.9772 0.9772 0.9772 0.9772 1.3266 1.3266 1.3266 1.3266 1.6837 1.6837 1.6837 1.6837 1.8850 1.8850 1.8850 1.8850 3.0374 3.0374 3.0374 3.0374 3.3143 3.3143 3.3143 3.3143 3.5247 3.5247 3.5247 3.5247 5.9472 5.9472 5.9472 5.9472 6.1017 6.1017 6.1017 6.1017 6.2218 6.2218 6.2218 6.2218 8.0599 8.0599 8.0599 8.0599 8.4231 8.4231 8.4231 8.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2576 0.2576 0.2576 0.2576 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0000 0.0000 ( 9230 PWs) bands (ev): -55.2865 -55.2865 -55.2514 -55.2514 -31.1641 -31.1641 -31.0800 -31.0800 -28.7662 -28.7662 -28.6714 -28.6714 -28.6089 -28.6089 -28.4948 -28.4948 -10.2014 -10.2014 -9.6806 -9.6806 -9.6701 -9.6701 -9.6292 -9.6292 -9.5508 -9.5508 -9.4470 -9.4470 -0.1162 -0.1162 0.3108 0.3108 0.4408 0.4408 0.8231 0.8231 1.3527 1.3527 1.4206 1.4206 1.5073 1.5073 1.5606 1.5606 1.6667 1.6667 1.7356 1.7356 1.9109 1.9109 2.2767 2.2767 2.3867 2.3867 2.6445 2.6445 3.0385 3.0385 3.1710 3.1710 3.5824 3.5824 3.9079 3.9079 4.2387 4.2387 5.9918 5.9918 6.0363 6.0363 6.1485 6.1485 6.3440 6.3440 7.8727 7.8727 8.0302 8.0302 8.2301 8.2301 8.9436 8.9436 9.0776 9.0776 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 0.9991 0.9991 0.9769 0.9769 0.0110 0.0110 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 0.2721 ( 9194 PWs) bands (ev): -55.2811 -55.2811 -55.2565 -55.2565 -31.1500 -31.1500 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6181 -28.6181 -28.5378 -28.5378 -10.0995 -10.0995 -9.6736 -9.6736 -9.6560 -9.6560 -9.6346 -9.6346 -9.5774 -9.5774 -9.5445 -9.5445 0.0481 0.0481 0.5049 0.5049 0.5557 0.5557 0.8553 0.8553 0.9886 0.9886 1.0554 1.0554 1.2550 1.2550 1.4947 1.4947 1.5931 1.5931 1.8603 1.8603 2.0987 2.0987 2.4394 2.4394 2.6148 2.6148 2.6903 2.6903 3.1077 3.1077 3.2000 3.2000 3.3982 3.3982 3.7919 3.7919 4.9800 4.9800 5.9968 5.9968 6.0834 6.0834 6.1219 6.1219 6.2861 6.2861 7.3929 7.3929 7.8951 7.8951 7.9897 7.9897 8.7338 8.7338 8.8938 8.8938 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 0.9987 0.9987 0.5702 0.5702 0.0729 0.0729 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 =-0.5000-0.0000-0.5441 ( 9178 PWs) bands (ev): -55.2688 -55.2688 -55.2688 -55.2688 -31.1184 -31.1184 -31.1184 -31.1184 -28.6406 -28.6406 -28.6406 -28.6406 -28.6367 -28.6367 -28.6367 -28.6367 -9.8483 -9.8483 -9.8478 -9.8478 -9.6472 -9.6472 -9.6446 -9.6446 -9.6033 -9.6033 -9.6011 -9.6011 0.4156 0.4156 0.4163 0.4163 0.7362 0.7362 0.7412 0.7412 0.8691 0.8691 0.8733 0.8733 1.4790 1.4790 1.4879 1.4879 1.6074 1.6074 1.6188 1.6188 1.8708 1.8708 1.8726 1.8726 3.0678 3.0678 3.0739 3.0739 3.2937 3.2937 3.3030 3.3030 3.5263 3.5263 3.5288 3.5288 5.9831 5.9831 5.9861 5.9861 6.0570 6.0570 6.0615 6.0615 6.2213 6.2213 6.2224 6.2224 8.1434 8.1434 8.1444 8.1444 8.3525 8.3525 8.3542 8.3542 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 0.9995 0.9995 0.9994 0.9994 0.9027 0.9027 0.8694 0.8694 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8660 0.0000 ( 9170 PWs) bands (ev): -55.2862 -55.2862 -55.2512 -55.2512 -31.1640 -31.1640 -31.0799 -31.0799 -28.7662 -28.7662 -28.6713 -28.6713 -28.6088 -28.6088 -28.4947 -28.4947 -10.2002 -10.2002 -9.7027 -9.7027 -9.6519 -9.6519 -9.6196 -9.6196 -9.5695 -9.5695 -9.4348 -9.4348 -0.1929 -0.1929 0.3063 0.3063 0.4771 0.4771 0.9619 0.9619 1.3224 1.3224 1.4553 1.4553 1.5842 1.5842 1.6103 1.6103 1.6595 1.6595 1.7900 1.7900 1.8920 1.8920 1.9817 1.9817 2.2055 2.2055 2.6487 2.6487 3.1273 3.1273 3.2944 3.2944 3.6574 3.6574 3.8808 3.8808 4.2406 4.2406 5.9783 5.9783 6.0246 6.0246 6.0539 6.0539 6.4372 6.4372 7.6670 7.6670 8.2209 8.2209 8.2388 8.2388 8.6862 8.6862 9.2978 9.2978 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 0.9997 0.9997 0.9901 0.9901 0.9206 0.9206 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 =-0.5000-0.8660 0.2721 ( 9202 PWs) bands (ev): -55.2812 -55.2812 -55.2565 -55.2565 -31.1500 -31.1500 -31.0905 -31.0905 -28.7298 -28.7298 -28.6622 -28.6622 -28.6181 -28.6181 -28.5378 -28.5378 -10.0975 -10.0975 -9.6932 -9.6932 -9.6576 -9.6576 -9.6094 -9.6094 -9.6014 -9.6014 -9.5261 -9.5261 -0.0119 -0.0119 0.4832 0.4832 0.6196 0.6196 0.8384 0.8384 1.0079 1.0079 1.1382 1.1382 1.2951 1.2951 1.3997 1.3997 1.6889 1.6889 1.7080 1.7080 2.2133 2.2133 2.4073 2.4073 2.6434 2.6434 2.6631 2.6631 2.9767 2.9767 3.2682 3.2682 3.4518 3.4518 3.7563 3.7563 4.9786 4.9786 5.9825 5.9825 6.0356 6.0356 6.1037 6.1037 6.3547 6.3547 7.3685 7.3685 7.9943 7.9943 8.0306 8.0306 8.6825 8.6825 8.7836 8.7836 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 0.9995 0.9995 0.9781 0.9781 0.2297 0.2297 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 =-0.5000-0.8660-0.5441 ( 9200 PWs) bands (ev): -55.2689 -55.2689 -55.2689 -55.2689 -31.1185 -31.1185 -31.1185 -31.1185 -28.6406 -28.6406 -28.6406 -28.6406 -28.6367 -28.6367 -28.6367 -28.6367 -9.8430 -9.8430 -9.8430 -9.8430 -9.6729 -9.6729 -9.6729 -9.6729 -9.5800 -9.5800 -9.5800 -9.5800 0.3569 0.3569 0.3569 0.3569 0.7585 0.7585 0.7585 0.7585 0.9441 0.9441 0.9441 0.9441 1.3793 1.3793 1.3793 1.3793 1.7054 1.7054 1.7054 1.7054 1.8770 1.8770 1.8770 1.8770 3.0566 3.0566 3.0566 3.0566 3.3065 3.3065 3.3065 3.3065 3.5006 3.5006 3.5006 3.5006 5.9507 5.9507 5.9507 5.9507 6.0977 6.0977 6.0977 6.0977 6.2195 6.2195 6.2195 6.2195 8.0889 8.0889 8.0889 8.0889 8.3966 8.3966 8.3966 8.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3167 0.3167 0.3167 0.3167 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0873 ev ! total energy = -458.32348550 Ry Harris-Foulkes estimate = -458.32348550 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -259.03146365 Ry hartree contribution = 151.10770237 Ry xc contribution = -91.08463826 Ry ewald contribution = -259.31370207 Ry smearing contrib. (-TS) = -0.00138388 Ry convergence has been achieved in 11 iterations Writing output data file MoBr3.save init_run : 3.48s CPU 3.59s WALL ( 1 calls) electrons : 116.73s CPU 118.27s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 3.26s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 99.09s CPU 100.36s WALL ( 12 calls) sum_band : 16.91s CPU 17.14s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 0.56s CPU 0.57s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 750 calls) cegterg : 97.48s CPU 98.52s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.09s WALL ( 360 calls) addusdens : 0.39s CPU 0.39s WALL ( 12 calls) Called by *egterg: h_psi : 70.33s CPU 71.32s WALL ( 1109 calls) s_psi : 2.15s CPU 2.17s WALL ( 1109 calls) g_psi : 0.10s CPU 0.07s WALL ( 719 calls) cdiaghg : 19.23s CPU 19.35s WALL ( 1049 calls) cegterg:over : 3.15s CPU 3.15s WALL ( 719 calls) cegterg:upda : 1.76s CPU 1.78s WALL ( 719 calls) cegterg:last : 0.92s CPU 0.90s WALL ( 360 calls) cdiaghg:chol : 0.77s CPU 0.77s WALL ( 1049 calls) cdiaghg:inve : 0.47s CPU 0.48s WALL ( 1049 calls) cdiaghg:para : 1.22s CPU 1.20s WALL ( 2098 calls) Called by h_psi: h_psi:vloc : 65.52s CPU 66.47s WALL ( 1109 calls) h_psi:vnl : 4.67s CPU 4.71s WALL ( 1109 calls) add_vuspsi : 2.12s CPU 2.10s WALL ( 1109 calls) General routines calbec : 3.64s CPU 3.64s WALL ( 1469 calls) fft : 0.25s CPU 0.24s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 77.30s CPU 78.36s WALL ( 357776 calls) interpolate : 0.13s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 55.98s CPU 56.69s WALL ( 358238 calls) PWSCF : 2m 8.39s CPU 2m13.15s WALL This run was terminated on: 4:18:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=