Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:57:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 54 15 2587 2498 372 Max 56 55 16 2594 2519 375 Sum 4029 3935 1101 186549 180657 26867 bravais-lattice index = 14 lattice parameter (alat) = 12.5365 a.u. unit-cell volume = 1869.1634 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 5 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.536477 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.172885 celldm(5)= -0.172885 celldm(6)= -0.172885 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.172885 0.984942 0.000000 ) a(3) = ( -0.172885 -0.205874 0.963186 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.175528 0.217011 ) b(2) = ( 0.000000 1.015288 0.217011 ) b(3) = ( 0.000000 0.000000 1.038221 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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. # 4 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 5 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 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 0.2595553), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5191107), wk = 0.0156250 k( 4) = ( 0.0000000 0.2538220 0.0542526), wk = 0.0312500 k( 5) = ( 0.0000000 0.2538220 0.3138080), wk = 0.0312500 k( 6) = ( 0.0000000 0.2538220 -0.4648581), wk = 0.0312500 k( 7) = ( 0.0000000 0.2538220 -0.2053027), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5076441 -0.1085053), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5076441 0.1510501), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5076441 -0.6276159), wk = 0.0156250 k( 11) = ( 0.2500000 0.0438820 0.0542526), wk = 0.0312500 k( 12) = ( 0.2500000 0.0438820 0.3138080), wk = 0.0312500 k( 13) = ( 0.2500000 0.0438820 -0.4648581), wk = 0.0312500 k( 14) = ( 0.2500000 0.0438820 -0.2053027), wk = 0.0312500 k( 15) = ( 0.2500000 0.2977040 0.1085053), wk = 0.0312500 k( 16) = ( 0.2500000 0.2977040 0.3680606), wk = 0.0312500 k( 17) = ( 0.2500000 0.2977040 -0.4106054), wk = 0.0312500 k( 18) = ( 0.2500000 0.2977040 -0.1510501), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4637621 -0.0542526), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4637621 0.2053027), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4637621 -0.5733633), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4637621 -0.3138080), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2099401 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2099401 0.2595553), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2099401 -0.5191107), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2099401 -0.2595553), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0877639 -0.1085053), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0877639 0.1510501), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0877639 -0.6276159), wk = 0.0156250 k( 30) = ( -0.5000000 0.1660581 -0.0542526), wk = 0.0312500 k( 31) = ( -0.5000000 0.1660581 0.2053027), wk = 0.0312500 k( 32) = ( -0.5000000 0.1660581 -0.5733633), wk = 0.0312500 k( 33) = ( -0.5000000 0.1660581 -0.3138080), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5954080 -0.2170105), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5954080 0.0425448), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5954080 -0.7361212), 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 = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 186549 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 180657 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 658, 110) NL pseudopotentials 1.42 Mb ( 329, 282) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2591) G-vector shells 0.02 Mb ( 2305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.42 Mb ( 658, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.95 Mb ( 282, 2, 110) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 91.99843, renormalised to 92.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 48.0 secs total energy = -726.53904325 Ry Harris-Foulkes estimate = -727.69584013 Ry estimated scf accuracy < 1.61153557 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 3.0 total cpu time spent up to now is 86.7 secs total energy = -725.73731631 Ry Harris-Foulkes estimate = -728.87759860 Ry estimated scf accuracy < 10.39332526 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 3.0 total cpu time spent up to now is 117.2 secs total energy = -726.96639782 Ry Harris-Foulkes estimate = -727.40389987 Ry estimated scf accuracy < 1.73931913 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 142.2 secs total energy = -727.21375359 Ry Harris-Foulkes estimate = -727.32685974 Ry estimated scf accuracy < 0.60668239 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 167.0 secs total energy = -727.24024654 Ry Harris-Foulkes estimate = -727.25402354 Ry estimated scf accuracy < 0.06764970 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-05, avg # of iterations = 4.1 total cpu time spent up to now is 195.8 secs total energy = -727.24814223 Ry Harris-Foulkes estimate = -727.24941544 Ry estimated scf accuracy < 0.00271210 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 3.0 total cpu time spent up to now is 233.7 secs total energy = -727.24971233 Ry Harris-Foulkes estimate = -727.25027945 Ry estimated scf accuracy < 0.00253814 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 256.3 secs total energy = -727.24981091 Ry Harris-Foulkes estimate = -727.24989939 Ry estimated scf accuracy < 0.00025391 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 288.4 secs total energy = -727.24987862 Ry Harris-Foulkes estimate = -727.24988580 Ry estimated scf accuracy < 0.00002688 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.6 total cpu time spent up to now is 312.7 secs total energy = -727.24987802 Ry Harris-Foulkes estimate = -727.24988130 Ry estimated scf accuracy < 0.00001059 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 342.2 secs total energy = -727.24988022 Ry Harris-Foulkes estimate = -727.24988047 Ry estimated scf accuracy < 0.00000102 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.6 total cpu time spent up to now is 366.3 secs total energy = -727.24988025 Ry Harris-Foulkes estimate = -727.24988031 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 397.8 secs total energy = -727.24988031 Ry Harris-Foulkes estimate = -727.24988032 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 1.1 total cpu time spent up to now is 420.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22547 PWs) bands (ev): -90.6219 -90.6219 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3184 -22.3184 -21.6639 -21.6639 -21.6412 -21.6412 -21.6412 -21.6412 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1400 -13.1640 -13.1640 -12.4227 -12.4227 -12.4168 -12.4168 -7.7944 -7.7944 -6.7964 -6.7964 -6.7902 -6.7902 -6.7181 -6.7181 -5.5012 -5.5012 -5.0812 -5.0812 -4.8775 -4.8775 -4.8653 -4.8653 -4.3743 -4.3743 -4.3712 -4.3712 -4.3347 -4.3347 -4.3100 -4.3100 -4.3035 -4.3035 -4.1254 -4.1254 -3.9780 -3.9780 -3.9699 -3.9699 -3.8557 -3.8557 -2.0254 -2.0254 -1.9604 -1.9604 -1.1988 -1.1988 -0.5659 -0.5659 -0.5567 -0.5567 -0.4123 -0.4123 -0.3616 -0.3616 -0.1441 -0.1441 -0.0829 -0.0829 0.0500 0.0500 0.3833 0.3833 0.8152 0.8152 0.8782 0.8782 3.9157 3.9157 5.1338 5.1338 5.1754 5.1754 5.3071 5.3071 5.6411 5.6411 5.6423 5.6423 5.6770 5.6770 5.8966 5.8966 5.9236 5.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2596 ( 22584 PWs) bands (ev): -90.6221 -90.6221 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3182 -22.3182 -21.6619 -21.6619 -21.6480 -21.6479 -21.6368 -21.6367 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2682 -19.1993 -19.1992 -19.1400 -19.1400 -13.1518 -13.1516 -12.4521 -12.4484 -12.4075 -12.4036 -7.8044 -7.8042 -6.8039 -6.8003 -6.7647 -6.7605 -6.7242 -6.7210 -5.5145 -5.5141 -5.0714 -5.0672 -4.8789 -4.8725 -4.8620 -4.8562 -4.4269 -4.4176 -4.3715 -4.3684 -4.3645 -4.3595 -4.2972 -4.2902 -4.2769 -4.2675 -4.1121 -4.1100 -3.9711 -3.9693 -3.9636 -3.9598 -3.8666 -3.8644 -2.0102 -2.0030 -1.9417 -1.9339 -1.1954 -1.1825 -0.6057 -0.5942 -0.4976 -0.4927 -0.4322 -0.4093 -0.3810 -0.3591 -0.1881 -0.1402 -0.0946 -0.0445 0.0228 0.0489 0.3278 0.3358 0.8004 0.8032 0.8651 0.8676 3.9267 3.9284 5.0559 5.0614 5.1764 5.1822 5.3708 5.3731 5.6390 5.6401 5.6477 5.6526 5.6989 5.7033 5.8956 5.9158 5.9685 5.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5191 ( 22618 PWs) bands (ev): -90.6222 -90.6222 -56.3411 -56.3411 -54.7026 -54.7026 -54.4143 -54.4143 -22.3179 -22.3179 -21.6578 -21.6578 -21.6537 -21.6537 -21.6352 -21.6352 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1400 -13.1388 -13.1388 -12.4704 -12.4704 -12.4024 -12.4024 -7.8136 -7.8136 -6.8032 -6.8032 -6.7478 -6.7478 -6.7193 -6.7193 -5.5292 -5.5292 -5.0610 -5.0610 -4.8754 -4.8754 -4.8454 -4.8454 -4.4191 -4.4191 -4.3826 -4.3826 -4.3688 -4.3688 -4.3236 -4.3236 -4.2650 -4.2650 -4.0866 -4.0866 -3.9701 -3.9701 -3.9623 -3.9623 -3.8568 -3.8568 -1.9892 -1.9892 -1.9103 -1.9103 -1.1818 -1.1818 -0.5865 -0.5865 -0.5095 -0.5095 -0.4131 -0.4131 -0.3693 -0.3693 -0.2003 -0.2003 -0.0379 -0.0379 0.0088 0.0088 0.2928 0.2928 0.7894 0.7894 0.8578 0.8578 3.9254 3.9254 4.9981 4.9981 5.1997 5.1997 5.4224 5.4224 5.6434 5.6434 5.6551 5.6551 5.7484 5.7484 5.9008 5.9008 6.0116 6.0116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538 0.0543 ( 22584 PWs) bands (ev): -90.6221 -90.6221 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3182 -22.3182 -21.6619 -21.6619 -21.6480 -21.6479 -21.6368 -21.6367 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2682 -19.1993 -19.1992 -19.1400 -19.1400 -13.1518 -13.1516 -12.4521 -12.4484 -12.4075 -12.4036 -7.8044 -7.8042 -6.8039 -6.8003 -6.7647 -6.7605 -6.7242 -6.7210 -5.5145 -5.5141 -5.0714 -5.0672 -4.8789 -4.8725 -4.8620 -4.8562 -4.4269 -4.4176 -4.3715 -4.3684 -4.3645 -4.3595 -4.2972 -4.2902 -4.2769 -4.2675 -4.1121 -4.1100 -3.9711 -3.9693 -3.9636 -3.9598 -3.8666 -3.8644 -2.0102 -2.0030 -1.9417 -1.9339 -1.1954 -1.1825 -0.6057 -0.5942 -0.4976 -0.4927 -0.4322 -0.4093 -0.3810 -0.3591 -0.1881 -0.1402 -0.0946 -0.0445 0.0228 0.0489 0.3278 0.3358 0.8004 0.8032 0.8651 0.8676 3.9267 3.9284 5.0558 5.0614 5.1764 5.1822 5.3708 5.3731 5.6390 5.6401 5.6477 5.6526 5.6989 5.7033 5.8956 5.9158 5.9685 5.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538 0.3138 ( 22603 PWs) bands (ev): -90.6221 -90.6221 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3179 -22.3179 -21.6575 -21.6575 -21.6541 -21.6540 -21.6353 -21.6352 -20.2579 -20.2577 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1400 -19.1399 -13.1387 -13.1385 -12.4728 -12.4680 -12.4053 -12.4002 -7.8134 -7.8132 -6.8008 -6.7959 -6.7456 -6.7424 -6.7340 -6.7298 -5.5289 -5.5284 -5.0220 -5.0179 -4.9057 -4.9012 -4.8463 -4.8421 -4.4714 -4.4650 -4.3850 -4.3772 -4.3468 -4.3408 -4.3100 -4.3050 -4.2445 -4.2328 -4.1097 -4.1072 -3.9875 -3.9861 -3.9127 -3.9102 -3.9022 -3.8978 -2.0007 -1.9853 -1.9258 -1.9113 -1.1921 -1.1799 -0.6359 -0.6252 -0.4824 -0.4721 -0.4210 -0.4115 -0.3771 -0.3611 -0.1991 -0.1488 -0.0388 -0.0030 0.0235 0.0287 0.2642 0.2769 0.7933 0.7949 0.8562 0.8588 3.9186 3.9205 5.0333 5.0480 5.1389 5.1623 5.4239 5.4273 5.6296 5.6476 5.6547 5.6704 5.6903 5.7176 5.9290 5.9335 5.9746 5.9846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538-0.4649 ( 22576 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6600 -21.6600 -21.6498 -21.6497 -21.6373 -21.6373 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2683 -19.1993 -19.1992 -19.1400 -19.1399 -13.1255 -13.1253 -12.4788 -12.4763 -12.4140 -12.4114 -7.8309 -7.8307 -6.7888 -6.7861 -6.7528 -6.7499 -6.7115 -6.7096 -5.5517 -5.5510 -5.0161 -5.0088 -4.9044 -4.8947 -4.8252 -4.8198 -4.4764 -4.4698 -4.4131 -4.4066 -4.3492 -4.3436 -4.3086 -4.3065 -4.2444 -4.2394 -4.0951 -4.0935 -3.9800 -3.9796 -3.9322 -3.9287 -3.8461 -3.8441 -1.9939 -1.9745 -1.9161 -1.8981 -1.2257 -1.2141 -0.5789 -0.5742 -0.4788 -0.4720 -0.4236 -0.4161 -0.3801 -0.3749 -0.2267 -0.1768 -0.0898 -0.0555 0.0017 0.0402 0.2708 0.2767 0.7963 0.8026 0.8629 0.8692 3.8901 3.8921 4.9731 4.9842 5.1330 5.1490 5.4328 5.4403 5.6495 5.6518 5.6897 5.6935 5.7301 5.7316 5.9147 5.9335 6.0112 6.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538-0.2053 ( 22573 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3179 -22.3179 -21.6628 -21.6627 -21.6430 -21.6429 -21.6411 -21.6411 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1399 -13.1393 -13.1390 -12.4523 -12.4518 -12.4203 -12.4202 -7.8224 -7.8220 -6.7837 -6.7826 -6.7689 -6.7659 -6.7140 -6.7098 -5.5380 -5.5376 -5.0570 -5.0485 -4.8880 -4.8759 -4.8422 -4.8313 -4.4427 -4.4391 -4.4298 -4.4278 -4.3426 -4.3384 -4.2766 -4.2656 -4.2590 -4.2529 -4.1145 -4.1108 -3.9778 -3.9766 -3.9508 -3.9474 -3.8351 -3.8317 -2.0025 -1.9889 -1.9341 -1.9226 -1.2365 -1.2150 -0.5348 -0.5302 -0.4913 -0.4791 -0.4450 -0.4394 -0.3904 -0.3856 -0.2087 -0.1733 -0.1225 -0.0970 0.0188 0.0540 0.3249 0.3361 0.8013 0.8117 0.8649 0.8747 3.8989 3.9007 5.0141 5.0244 5.1171 5.1263 5.4116 5.4170 5.6417 5.6446 5.6581 5.6821 5.7095 5.7343 5.9302 5.9417 5.9859 5.9963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5076-0.1085 ( 22618 PWs) bands (ev): -90.6222 -90.6222 -56.3411 -56.3411 -54.7026 -54.7026 -54.4143 -54.4143 -22.3179 -22.3179 -21.6578 -21.6578 -21.6537 -21.6537 -21.6352 -21.6352 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1400 -13.1388 -13.1388 -12.4704 -12.4704 -12.4024 -12.4024 -7.8136 -7.8136 -6.8032 -6.8032 -6.7478 -6.7478 -6.7193 -6.7193 -5.5292 -5.5292 -5.0610 -5.0610 -4.8754 -4.8754 -4.8454 -4.8454 -4.4191 -4.4191 -4.3826 -4.3826 -4.3688 -4.3688 -4.3236 -4.3236 -4.2650 -4.2650 -4.0866 -4.0866 -3.9701 -3.9701 -3.9623 -3.9623 -3.8568 -3.8568 -1.9892 -1.9892 -1.9103 -1.9103 -1.1818 -1.1818 -0.5865 -0.5865 -0.5095 -0.5095 -0.4131 -0.4131 -0.3693 -0.3693 -0.2003 -0.2003 -0.0379 -0.0379 0.0088 0.0088 0.2928 0.2928 0.7894 0.7894 0.8578 0.8578 3.9254 3.9254 4.9981 4.9981 5.1997 5.1997 5.4224 5.4224 5.6434 5.6434 5.6551 5.6551 5.7484 5.7484 5.9008 5.9008 6.0116 6.0116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5076 0.1511 ( 22576 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6600 -21.6600 -21.6498 -21.6497 -21.6373 -21.6373 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2683 -19.1993 -19.1992 -19.1400 -19.1399 -13.1255 -13.1253 -12.4787 -12.4762 -12.4141 -12.4115 -7.8308 -7.8307 -6.7886 -6.7855 -6.7538 -6.7505 -6.7119 -6.7082 -5.5519 -5.5515 -5.0186 -5.0122 -4.8985 -4.8877 -4.8291 -4.8207 -4.4716 -4.4685 -4.4035 -4.4000 -4.3690 -4.3669 -4.3028 -4.2925 -4.2497 -4.2406 -4.0918 -4.0888 -3.9820 -3.9810 -3.9323 -3.9285 -3.8469 -3.8425 -1.9821 -1.9773 -1.9108 -1.9071 -1.2337 -1.2215 -0.5720 -0.5710 -0.4825 -0.4757 -0.4185 -0.4124 -0.3773 -0.3688 -0.2038 -0.1898 -0.0885 -0.0586 -0.0047 0.0367 0.2619 0.2749 0.7948 0.8072 0.8590 0.8693 3.8927 3.8958 4.9804 4.9855 5.1281 5.1351 5.4627 5.4653 5.6300 5.6482 5.6530 5.6666 5.7327 5.7592 5.9370 5.9404 6.0117 6.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5076-0.6276 ( 22568 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3175 -22.3175 -21.6612 -21.6612 -21.6451 -21.6451 -21.6410 -21.6410 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1399 -19.1399 -13.1113 -13.1113 -12.4871 -12.4871 -12.4212 -12.4212 -7.8476 -7.8476 -6.7699 -6.7699 -6.7586 -6.7586 -6.6995 -6.6995 -5.5712 -5.5712 -4.9569 -4.9569 -4.9306 -4.9306 -4.7980 -4.7980 -4.4934 -4.4934 -4.4300 -4.4300 -4.3507 -4.3507 -4.3160 -4.3160 -4.2380 -4.2380 -4.0809 -4.0809 -3.9728 -3.9728 -3.9137 -3.9137 -3.8322 -3.8322 -1.9777 -1.9777 -1.9037 -1.9037 -1.2613 -1.2613 -0.5358 -0.5358 -0.4563 -0.4563 -0.4175 -0.4175 -0.3862 -0.3862 -0.1865 -0.1865 -0.1144 -0.1144 0.0054 0.0054 0.2394 0.2394 0.8089 0.8089 0.8791 0.8791 3.8703 3.8703 4.9496 4.9496 5.0968 5.0968 5.4632 5.4632 5.6563 5.6563 5.6832 5.6832 5.7432 5.7432 5.9600 5.9600 6.0206 6.0206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0439 0.0543 ( 22584 PWs) bands (ev): -90.6221 -90.6221 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3182 -22.3182 -21.6619 -21.6619 -21.6480 -21.6479 -21.6368 -21.6367 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2682 -19.1993 -19.1992 -19.1400 -19.1400 -13.1518 -13.1516 -12.4521 -12.4484 -12.4075 -12.4036 -7.8044 -7.8042 -6.8039 -6.8003 -6.7647 -6.7605 -6.7242 -6.7210 -5.5145 -5.5141 -5.0714 -5.0672 -4.8789 -4.8725 -4.8620 -4.8562 -4.4269 -4.4176 -4.3715 -4.3684 -4.3645 -4.3595 -4.2972 -4.2902 -4.2769 -4.2675 -4.1121 -4.1100 -3.9711 -3.9693 -3.9636 -3.9598 -3.8666 -3.8644 -2.0102 -2.0030 -1.9417 -1.9339 -1.1954 -1.1825 -0.6057 -0.5942 -0.4976 -0.4927 -0.4322 -0.4093 -0.3810 -0.3591 -0.1881 -0.1402 -0.0946 -0.0445 0.0228 0.0489 0.3278 0.3358 0.8004 0.8032 0.8651 0.8676 3.9267 3.9284 5.0558 5.0614 5.1764 5.1822 5.3708 5.3731 5.6390 5.6401 5.6477 5.6526 5.6989 5.7033 5.8956 5.9158 5.9685 5.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0439 0.3138 ( 22603 PWs) bands (ev): -90.6221 -90.6221 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3179 -22.3179 -21.6575 -21.6575 -21.6541 -21.6540 -21.6353 -21.6352 -20.2579 -20.2577 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1400 -19.1399 -13.1387 -13.1385 -12.4728 -12.4680 -12.4053 -12.4002 -7.8134 -7.8132 -6.8008 -6.7959 -6.7456 -6.7424 -6.7340 -6.7298 -5.5289 -5.5284 -5.0220 -5.0179 -4.9057 -4.9012 -4.8463 -4.8421 -4.4714 -4.4650 -4.3850 -4.3772 -4.3468 -4.3408 -4.3100 -4.3050 -4.2445 -4.2327 -4.1097 -4.1072 -3.9875 -3.9861 -3.9127 -3.9102 -3.9022 -3.8978 -2.0007 -1.9853 -1.9258 -1.9113 -1.1921 -1.1799 -0.6359 -0.6252 -0.4824 -0.4721 -0.4210 -0.4115 -0.3771 -0.3611 -0.1991 -0.1488 -0.0388 -0.0030 0.0235 0.0287 0.2642 0.2769 0.7933 0.7949 0.8562 0.8588 3.9186 3.9205 5.0333 5.0480 5.1389 5.1623 5.4239 5.4273 5.6296 5.6476 5.6547 5.6704 5.6903 5.7176 5.9290 5.9335 5.9746 5.9846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0439-0.4649 ( 22576 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6600 -21.6600 -21.6498 -21.6497 -21.6373 -21.6373 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2683 -19.1993 -19.1992 -19.1400 -19.1399 -13.1255 -13.1253 -12.4787 -12.4762 -12.4141 -12.4115 -7.8308 -7.8307 -6.7886 -6.7855 -6.7538 -6.7505 -6.7119 -6.7082 -5.5519 -5.5515 -5.0186 -5.0122 -4.8985 -4.8877 -4.8291 -4.8207 -4.4716 -4.4685 -4.4035 -4.4000 -4.3690 -4.3669 -4.3028 -4.2925 -4.2497 -4.2406 -4.0918 -4.0888 -3.9820 -3.9810 -3.9323 -3.9285 -3.8469 -3.8425 -1.9821 -1.9773 -1.9108 -1.9071 -1.2337 -1.2215 -0.5720 -0.5710 -0.4825 -0.4757 -0.4185 -0.4124 -0.3773 -0.3688 -0.2038 -0.1898 -0.0885 -0.0586 -0.0047 0.0367 0.2619 0.2749 0.7948 0.8072 0.8590 0.8693 3.8927 3.8958 4.9804 4.9855 5.1281 5.1351 5.4627 5.4653 5.6300 5.6482 5.6530 5.6666 5.7327 5.7592 5.9370 5.9404 6.0117 6.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0439-0.2053 ( 22573 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3179 -22.3179 -21.6628 -21.6627 -21.6430 -21.6429 -21.6411 -21.6411 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1399 -13.1393 -13.1390 -12.4523 -12.4518 -12.4203 -12.4202 -7.8224 -7.8220 -6.7837 -6.7826 -6.7689 -6.7659 -6.7140 -6.7098 -5.5380 -5.5376 -5.0570 -5.0485 -4.8880 -4.8759 -4.8422 -4.8313 -4.4427 -4.4391 -4.4298 -4.4278 -4.3426 -4.3384 -4.2766 -4.2656 -4.2591 -4.2529 -4.1145 -4.1108 -3.9778 -3.9766 -3.9508 -3.9474 -3.8351 -3.8317 -2.0025 -1.9889 -1.9341 -1.9226 -1.2365 -1.2150 -0.5348 -0.5302 -0.4913 -0.4791 -0.4450 -0.4394 -0.3904 -0.3856 -0.2087 -0.1733 -0.1225 -0.0970 0.0188 0.0540 0.3249 0.3361 0.8013 0.8117 0.8649 0.8747 3.8989 3.9007 5.0141 5.0244 5.1171 5.1263 5.4116 5.4170 5.6417 5.6446 5.6581 5.6821 5.7095 5.7343 5.9302 5.9417 5.9859 5.9963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2977 0.1085 ( 22603 PWs) bands (ev): -90.6221 -90.6221 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3179 -22.3179 -21.6575 -21.6575 -21.6541 -21.6540 -21.6353 -21.6352 -20.2579 -20.2577 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1400 -19.1399 -13.1387 -13.1385 -12.4728 -12.4680 -12.4053 -12.4002 -7.8134 -7.8132 -6.8008 -6.7959 -6.7456 -6.7424 -6.7340 -6.7298 -5.5289 -5.5284 -5.0220 -5.0179 -4.9057 -4.9012 -4.8463 -4.8421 -4.4714 -4.4650 -4.3850 -4.3772 -4.3468 -4.3408 -4.3100 -4.3050 -4.2445 -4.2328 -4.1097 -4.1072 -3.9875 -3.9861 -3.9127 -3.9102 -3.9022 -3.8978 -2.0007 -1.9853 -1.9258 -1.9113 -1.1921 -1.1799 -0.6359 -0.6252 -0.4824 -0.4721 -0.4210 -0.4115 -0.3771 -0.3611 -0.1991 -0.1488 -0.0388 -0.0030 0.0235 0.0287 0.2642 0.2769 0.7933 0.7949 0.8562 0.8588 3.9186 3.9205 5.0333 5.0480 5.1389 5.1623 5.4239 5.4273 5.6296 5.6476 5.6547 5.6704 5.6903 5.7176 5.9290 5.9335 5.9746 5.9846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2977 0.3681 ( 22622 PWs) bands (ev): -90.6222 -90.6222 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3177 -22.3177 -21.6589 -21.6589 -21.6514 -21.6514 -21.6368 -21.6367 -20.2579 -20.2577 -20.2085 -20.2085 -19.2685 -19.2682 -19.1994 -19.1992 -19.1400 -19.1399 -13.1244 -13.1244 -12.4915 -12.4860 -12.4055 -12.3996 -7.8297 -7.8297 -6.7922 -6.7862 -6.7506 -6.7501 -6.7200 -6.7148 -5.5363 -5.5357 -4.9334 -4.9208 -4.9168 -4.9154 -4.8949 -4.8813 -4.4999 -4.4954 -4.3902 -4.3860 -4.3413 -4.3409 -4.2768 -4.2680 -4.2564 -4.2433 -4.1286 -4.1267 -3.9693 -3.9675 -3.9077 -3.9033 -3.9018 -3.8919 -1.9876 -1.9644 -1.9206 -1.8989 -1.2636 -1.2608 -0.6475 -0.6434 -0.4659 -0.4308 -0.4284 -0.4121 -0.3900 -0.3741 -0.1770 -0.1208 -0.0320 -0.0140 0.0587 0.0825 0.2303 0.2316 0.7908 0.8009 0.8546 0.8620 3.8897 3.8908 4.9834 5.0149 5.1255 5.1640 5.4931 5.4932 5.6105 5.6476 5.6669 5.6674 5.7015 5.7313 5.9168 5.9479 5.9821 6.0222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2977-0.4106 ( 22587 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3175 -22.3175 -21.6612 -21.6612 -21.6447 -21.6447 -21.6414 -21.6413 -20.2579 -20.2577 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1399 -19.1399 -13.1112 -13.1110 -12.4894 -12.4846 -12.4242 -12.4191 -7.8479 -7.8477 -6.7713 -6.7665 -6.7605 -6.7593 -6.7037 -6.6995 -5.5564 -5.5557 -4.9872 -4.9755 -4.9081 -4.9043 -4.8366 -4.8279 -4.4987 -4.4935 -4.4033 -4.3980 -4.3506 -4.3399 -4.2828 -4.2800 -4.2462 -4.2393 -4.1195 -4.1167 -3.9764 -3.9739 -3.9045 -3.9031 -3.8439 -3.8412 -1.9829 -1.9712 -1.9140 -1.9050 -1.2751 -1.2631 -0.5589 -0.5537 -0.4814 -0.4538 -0.4486 -0.4046 -0.3862 -0.3556 -0.1929 -0.1543 -0.0997 -0.0759 0.0182 0.0582 0.2162 0.2240 0.7982 0.8132 0.8649 0.8778 3.8658 3.8666 4.9374 4.9679 5.0791 5.1103 5.4981 5.5006 5.6183 5.6453 5.6691 5.6732 5.7158 5.7418 5.9412 5.9754 6.0116 6.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2977-0.1511 ( 22568 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6608 -21.6607 -21.6482 -21.6482 -21.6381 -21.6380 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1400 -19.1399 -13.1261 -13.1258 -12.4621 -12.4565 -12.4333 -12.4275 -7.8320 -7.8316 -6.7819 -6.7775 -6.7535 -6.7524 -6.7174 -6.7132 -5.5499 -5.5493 -5.0411 -5.0314 -4.9047 -4.9030 -4.8176 -4.8098 -4.4810 -4.4753 -4.4194 -4.4122 -4.3418 -4.3353 -4.2741 -4.2680 -4.2303 -4.2226 -4.1233 -4.1188 -4.0009 -3.9995 -3.9053 -3.9040 -3.8501 -3.8480 -2.0001 -1.9869 -1.9211 -1.9146 -1.2063 -1.1831 -0.5511 -0.5378 -0.5020 -0.4949 -0.4260 -0.4128 -0.3776 -0.3749 -0.2178 -0.1854 -0.0956 -0.0750 0.0020 0.0343 0.2606 0.2758 0.8007 0.8035 0.8649 0.8681 3.8835 3.8850 4.9972 5.0251 5.0577 5.0865 5.4475 5.4536 5.6290 5.6493 5.6630 5.6672 5.7081 5.7285 5.9568 5.9638 5.9995 6.0056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4638-0.0543 ( 22576 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6600 -21.6600 -21.6498 -21.6497 -21.6373 -21.6373 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2683 -19.1993 -19.1992 -19.1400 -19.1399 -13.1255 -13.1253 -12.4788 -12.4763 -12.4140 -12.4114 -7.8309 -7.8307 -6.7888 -6.7861 -6.7528 -6.7499 -6.7115 -6.7096 -5.5517 -5.5510 -5.0161 -5.0088 -4.9044 -4.8947 -4.8252 -4.8198 -4.4764 -4.4698 -4.4131 -4.4066 -4.3492 -4.3436 -4.3086 -4.3065 -4.2444 -4.2394 -4.0951 -4.0935 -3.9800 -3.9796 -3.9322 -3.9287 -3.8461 -3.8441 -1.9939 -1.9745 -1.9161 -1.8981 -1.2257 -1.2141 -0.5789 -0.5742 -0.4788 -0.4720 -0.4236 -0.4161 -0.3801 -0.3749 -0.2267 -0.1768 -0.0898 -0.0555 0.0017 0.0402 0.2708 0.2767 0.7963 0.8026 0.8629 0.8692 3.8901 3.8921 4.9731 4.9842 5.1330 5.1490 5.4328 5.4403 5.6495 5.6518 5.6897 5.6935 5.7301 5.7316 5.9147 5.9335 6.0112 6.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4638 0.2053 ( 22587 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3175 -22.3175 -21.6612 -21.6612 -21.6447 -21.6447 -21.6414 -21.6413 -20.2579 -20.2577 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1399 -19.1399 -13.1112 -13.1110 -12.4894 -12.4846 -12.4242 -12.4191 -7.8479 -7.8477 -6.7713 -6.7665 -6.7605 -6.7593 -6.7037 -6.6995 -5.5564 -5.5557 -4.9872 -4.9755 -4.9081 -4.9043 -4.8366 -4.8279 -4.4987 -4.4935 -4.4033 -4.3980 -4.3506 -4.3399 -4.2828 -4.2800 -4.2462 -4.2393 -4.1195 -4.1167 -3.9764 -3.9739 -3.9045 -3.9031 -3.8439 -3.8412 -1.9829 -1.9712 -1.9140 -1.9050 -1.2751 -1.2631 -0.5589 -0.5537 -0.4814 -0.4538 -0.4486 -0.4046 -0.3862 -0.3556 -0.1929 -0.1543 -0.0997 -0.0759 0.0182 0.0582 0.2162 0.2240 0.7982 0.8132 0.8649 0.8778 3.8658 3.8666 4.9374 4.9679 5.0791 5.1103 5.4981 5.5006 5.6183 5.6453 5.6691 5.6732 5.7158 5.7418 5.9412 5.9754 6.0116 6.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4638-0.5734 ( 22613 PWs) bands (ev): -90.6222 -90.6222 -56.3411 -56.3411 -54.7026 -54.7026 -54.4142 -54.4142 -22.3173 -22.3173 -21.6594 -21.6593 -21.6486 -21.6486 -21.6396 -21.6396 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1992 -19.1399 -19.1399 -13.0972 -13.0970 -12.4872 -12.4836 -12.4434 -12.4397 -7.8575 -7.8573 -6.7757 -6.7732 -6.7424 -6.7385 -6.7022 -6.6991 -5.5679 -5.5670 -4.9710 -4.9583 -4.9463 -4.9392 -4.8233 -4.8155 -4.4666 -4.4621 -4.4326 -4.4300 -4.3345 -4.3305 -4.2803 -4.2757 -4.2451 -4.2385 -4.1065 -4.1046 -4.0059 -4.0039 -3.8764 -3.8753 -3.8360 -3.8343 -1.9860 -1.9790 -1.9165 -1.9110 -1.2247 -1.2133 -0.5375 -0.5254 -0.4817 -0.4694 -0.4373 -0.4084 -0.3637 -0.3282 -0.1922 -0.1551 -0.1004 -0.0810 -0.0040 0.0092 0.1398 0.1557 0.8033 0.8128 0.8682 0.8766 3.8314 3.8333 4.9214 4.9528 5.0260 5.0553 5.4940 5.5000 5.6393 5.6540 5.6665 5.6729 5.7049 5.7189 5.9599 5.9955 6.0184 6.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4638-0.3138 ( 22584 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7026 -54.7026 -54.4142 -54.4142 -22.3175 -22.3175 -21.6564 -21.6563 -21.6541 -21.6541 -21.6368 -21.6368 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1399 -13.1123 -13.1120 -12.4720 -12.4719 -12.4361 -12.4357 -7.8409 -7.8406 -6.7845 -6.7809 -6.7382 -6.7336 -6.7168 -6.7143 -5.5631 -5.5621 -5.0219 -5.0123 -4.9235 -4.9123 -4.8060 -4.7965 -4.4691 -4.4653 -4.4352 -4.4289 -4.3462 -4.3419 -4.2801 -4.2729 -4.2250 -4.2221 -4.1048 -4.1011 -4.0174 -4.0165 -3.8885 -3.8837 -3.8512 -3.8462 -1.9939 -1.9798 -1.9162 -1.9068 -1.1779 -1.1592 -0.5528 -0.5416 -0.5127 -0.5093 -0.4080 -0.3936 -0.3686 -0.3456 -0.2397 -0.1919 -0.0734 -0.0471 -0.0180 -0.0000 0.1979 0.2162 0.7967 0.8053 0.8598 0.8680 3.8577 3.8608 4.9709 4.9761 5.0620 5.0712 5.4659 5.4737 5.6436 5.6480 5.6549 5.6785 5.7037 5.7293 5.9556 5.9716 6.0131 6.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099-0.0000 ( 22573 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3179 -22.3179 -21.6628 -21.6627 -21.6430 -21.6429 -21.6411 -21.6411 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1399 -13.1393 -13.1390 -12.4523 -12.4518 -12.4203 -12.4202 -7.8224 -7.8220 -6.7837 -6.7826 -6.7689 -6.7659 -6.7140 -6.7098 -5.5380 -5.5376 -5.0570 -5.0485 -4.8880 -4.8759 -4.8422 -4.8313 -4.4427 -4.4391 -4.4298 -4.4278 -4.3426 -4.3384 -4.2766 -4.2656 -4.2591 -4.2529 -4.1145 -4.1108 -3.9778 -3.9766 -3.9508 -3.9474 -3.8351 -3.8317 -2.0025 -1.9889 -1.9341 -1.9226 -1.2365 -1.2150 -0.5348 -0.5302 -0.4913 -0.4791 -0.4450 -0.4394 -0.3904 -0.3856 -0.2087 -0.1733 -0.1225 -0.0970 0.0188 0.0540 0.3249 0.3361 0.8013 0.8117 0.8649 0.8747 3.8989 3.9007 5.0141 5.0244 5.1171 5.1263 5.4116 5.4170 5.6417 5.6446 5.6581 5.6821 5.7095 5.7343 5.9302 5.9417 5.9859 5.9963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099 0.2596 ( 22568 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6608 -21.6607 -21.6482 -21.6482 -21.6381 -21.6380 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1400 -19.1399 -13.1261 -13.1258 -12.4621 -12.4565 -12.4333 -12.4275 -7.8320 -7.8316 -6.7819 -6.7775 -6.7535 -6.7524 -6.7174 -6.7132 -5.5499 -5.5493 -5.0411 -5.0314 -4.9047 -4.9030 -4.8176 -4.8098 -4.4810 -4.4753 -4.4194 -4.4122 -4.3418 -4.3353 -4.2741 -4.2680 -4.2303 -4.2226 -4.1233 -4.1188 -4.0009 -3.9995 -3.9053 -3.9040 -3.8501 -3.8480 -2.0001 -1.9869 -1.9211 -1.9146 -1.2063 -1.1831 -0.5511 -0.5378 -0.5020 -0.4949 -0.4260 -0.4128 -0.3776 -0.3749 -0.2178 -0.1854 -0.0956 -0.0750 0.0020 0.0343 0.2606 0.2758 0.8007 0.8035 0.8649 0.8681 3.8835 3.8850 4.9972 5.0251 5.0577 5.0865 5.4475 5.4536 5.6290 5.6493 5.6630 5.6672 5.7082 5.7285 5.9568 5.9638 5.9995 6.0056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099-0.5191 ( 22584 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7026 -54.7026 -54.4142 -54.4142 -22.3175 -22.3175 -21.6564 -21.6564 -21.6541 -21.6541 -21.6368 -21.6368 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1993 -19.1993 -19.1400 -19.1399 -13.1123 -13.1120 -12.4720 -12.4719 -12.4361 -12.4357 -7.8409 -7.8406 -6.7845 -6.7809 -6.7382 -6.7336 -6.7168 -6.7143 -5.5631 -5.5621 -5.0219 -5.0123 -4.9235 -4.9123 -4.8060 -4.7965 -4.4691 -4.4653 -4.4352 -4.4289 -4.3462 -4.3419 -4.2801 -4.2729 -4.2250 -4.2221 -4.1048 -4.1011 -4.0174 -4.0165 -3.8885 -3.8837 -3.8512 -3.8462 -1.9939 -1.9798 -1.9162 -1.9068 -1.1779 -1.1592 -0.5528 -0.5416 -0.5127 -0.5093 -0.4080 -0.3936 -0.3686 -0.3456 -0.2397 -0.1919 -0.0734 -0.0471 -0.0180 -0.0000 0.1979 0.2162 0.7967 0.8053 0.8598 0.8680 3.8577 3.8608 4.9709 4.9761 5.0620 5.0712 5.4659 5.4737 5.6436 5.6480 5.6549 5.6785 5.7037 5.7293 5.9556 5.9716 6.0131 6.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099-0.2596 ( 22568 PWs) bands (ev): -90.6220 -90.6220 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3177 -22.3177 -21.6608 -21.6607 -21.6482 -21.6482 -21.6381 -21.6380 -20.2578 -20.2578 -20.2085 -20.2085 -19.2684 -19.2682 -19.1993 -19.1992 -19.1400 -19.1399 -13.1261 -13.1258 -12.4621 -12.4565 -12.4333 -12.4275 -7.8320 -7.8316 -6.7819 -6.7775 -6.7535 -6.7524 -6.7174 -6.7132 -5.5499 -5.5493 -5.0411 -5.0314 -4.9047 -4.9030 -4.8176 -4.8098 -4.4810 -4.4753 -4.4194 -4.4122 -4.3418 -4.3353 -4.2741 -4.2680 -4.2303 -4.2226 -4.1233 -4.1188 -4.0009 -3.9995 -3.9053 -3.9040 -3.8501 -3.8480 -2.0001 -1.9869 -1.9211 -1.9146 -1.2063 -1.1831 -0.5511 -0.5378 -0.5020 -0.4949 -0.4260 -0.4128 -0.3776 -0.3749 -0.2178 -0.1854 -0.0956 -0.0750 0.0020 0.0343 0.2606 0.2758 0.8007 0.8035 0.8649 0.8681 3.8835 3.8850 4.9972 5.0251 5.0577 5.0865 5.4475 5.4536 5.6290 5.6493 5.6630 5.6672 5.7081 5.7285 5.9568 5.9638 5.9995 6.0056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0878-0.1085 ( 22618 PWs) bands (ev): -90.6222 -90.6222 -56.3411 -56.3411 -54.7026 -54.7026 -54.4143 -54.4143 -22.3179 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-13.0970 -12.4872 -12.4836 -12.4434 -12.4397 -7.8575 -7.8573 -6.7757 -6.7732 -6.7424 -6.7385 -6.7022 -6.6991 -5.5679 -5.5670 -4.9710 -4.9583 -4.9463 -4.9392 -4.8233 -4.8155 -4.4666 -4.4621 -4.4326 -4.4300 -4.3345 -4.3305 -4.2803 -4.2757 -4.2451 -4.2385 -4.1065 -4.1046 -4.0059 -4.0039 -3.8764 -3.8753 -3.8360 -3.8343 -1.9860 -1.9790 -1.9165 -1.9110 -1.2247 -1.2133 -0.5375 -0.5254 -0.4817 -0.4694 -0.4373 -0.4084 -0.3637 -0.3282 -0.1922 -0.1551 -0.1004 -0.0810 -0.0040 0.0092 0.1398 0.1557 0.8033 0.8128 0.8682 0.8766 3.8314 3.8333 4.9214 4.9528 5.0260 5.0553 5.4940 5.5000 5.6393 5.6540 5.6665 5.6729 5.7049 5.7189 5.9599 5.9955 6.0184 6.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5954-0.7361 ( 22552 PWs) bands (ev): -90.6218 -90.6218 -56.3410 -56.3410 -54.7025 -54.7025 -54.4142 -54.4142 -22.3171 -22.3171 -21.6545 -21.6545 -21.6544 -21.6544 -21.6388 -21.6388 -20.2578 -20.2578 -20.2085 -20.2085 -19.2683 -19.2683 -19.1992 -19.1992 -19.1399 -19.1399 -13.0821 -13.0821 -12.4761 -12.4761 -12.4704 -12.4704 -7.8664 -7.8664 -6.7832 -6.7832 -6.7131 -6.7131 -6.7080 -6.7080 -5.5651 -5.5651 -4.9594 -4.9594 -4.9428 -4.9428 -4.8623 -4.8623 -4.4287 -4.4287 -4.4245 -4.4245 -4.3114 -4.3114 -4.2617 -4.2617 -4.2558 -4.2558 -4.1015 -4.1015 -4.0487 -4.0487 -3.8437 -3.8437 -3.8351 -3.8351 -1.9899 -1.9899 -1.9234 -1.9234 -1.1823 -1.1823 -0.5223 -0.5223 -0.4950 -0.4950 -0.3834 -0.3834 -0.3389 -0.3389 -0.1344 -0.1344 -0.0401 -0.0401 -0.0290 -0.0290 0.0242 0.0242 0.8077 0.8077 0.8686 0.8686 3.7872 3.7872 4.9346 4.9346 4.9737 4.9737 5.5235 5.5235 5.6494 5.6494 5.6717 5.6717 5.6813 5.6813 5.9998 5.9998 6.0354 6.0354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0556 ev ! total energy = -727.24988031 Ry Harris-Foulkes estimate = -727.24988031 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -614.87089758 Ry hartree contribution = 336.80519219 Ry xc contribution = -157.01127370 Ry ewald contribution = -292.17290121 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CoSnC4Cl3O4.save init_run : 21.90s CPU 12.27s WALL ( 1 calls) electrons : 607.32s CPU 405.38s WALL ( 1 calls) Called by init_run: wfcinit : 19.83s CPU 10.96s WALL ( 1 calls) potinit : 0.45s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 491.25s CPU 344.19s WALL ( 14 calls) sum_band : 109.00s CPU 57.46s WALL ( 14 calls) v_of_rho : 0.63s CPU 0.32s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.58s CPU 0.30s WALL ( 15 calls) newd : 5.76s CPU 3.04s WALL ( 15 calls) mix_rho : 0.61s CPU 0.33s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.88s CPU 1.04s WALL ( 1044 calls) cegterg : 469.14s CPU 332.66s WALL ( 504 calls) Called by sum_band: sum_band:bec : 9.50s CPU 4.85s WALL ( 504 calls) addusdens : 2.19s CPU 1.39s WALL ( 14 calls) Called by *egterg: h_psi : 342.58s CPU 224.54s WALL ( 1779 calls) s_psi : 18.72s CPU 12.94s WALL ( 1779 calls) g_psi : 0.48s CPU 0.35s WALL ( 1239 calls) cdiaghg : 69.66s CPU 62.33s WALL ( 1743 calls) cegterg:over : 13.96s CPU 14.01s WALL ( 1239 calls) cegterg:upda : 15.64s CPU 11.42s WALL ( 1239 calls) cegterg:last : 4.32s CPU 4.25s WALL ( 504 calls) cdiaghg:chol : 2.32s CPU 2.23s WALL ( 1743 calls) cdiaghg:inve : 1.52s CPU 1.55s WALL ( 1743 calls) cdiaghg:para : 4.39s CPU 4.01s WALL ( 3486 calls) Called by h_psi: h_psi:vloc : 296.76s CPU 193.44s WALL ( 1779 calls) h_psi:vnl : 45.08s CPU 30.62s WALL ( 1779 calls) add_vuspsi : 23.06s CPU 15.56s WALL ( 1779 calls) General routines calbec : 35.49s CPU 21.85s WALL ( 2283 calls) fft : 1.71s CPU 0.89s WALL ( 449 calls) ffts : 0.28s CPU 0.15s WALL ( 116 calls) fftw : 362.73s CPU 226.73s WALL ( 677444 calls) interpolate : 0.59s CPU 0.31s WALL ( 116 calls) Parallel routines fft_scatter : 269.60s CPU 173.62s WALL ( 678009 calls) PWSCF : 10m53.53s CPU 7m27.70s WALL This run was terminated on: 23: 4:58 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=