Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:21:48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 2663 2663 379 Max 36 36 10 2678 2678 392 Sum 2569 2569 709 192241 192241 27823 bravais-lattice index = 14 lattice parameter (alat) = 8.8558 a.u. unit-cell volume = 1362.1328 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.855823 celldm(2)= 1.000000 celldm(3)= 1.961249 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.961249 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.509879 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 F 7.00 18.99840 F( 1.00) Mo 14.00 95.94000 Mo( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9806244 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9806244 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9806244 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9806244 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1699597), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1699597), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1699597), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1699597), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1699597), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1699597), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1699597), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1699597), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1699597), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1699597), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 192241 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 684, 148) NL pseudopotentials 1.52 Mb ( 342, 292) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2665) G-vector shells 0.01 Mb ( 1307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.18 Mb ( 684, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.32 Mb ( 292, 2, 148) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.97977, renormalised to 124.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 35.0 secs total energy = -923.34683685 Ry Harris-Foulkes estimate = -925.19427539 Ry estimated scf accuracy < 2.46783949 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.4 total cpu time spent up to now is 61.1 secs total energy = -922.57633278 Ry Harris-Foulkes estimate = -926.24709686 Ry estimated scf accuracy < 9.95333516 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 85.5 secs total energy = -924.62655922 Ry Harris-Foulkes estimate = -924.74579409 Ry estimated scf accuracy < 0.37333229 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.4 secs total energy = -924.64164467 Ry Harris-Foulkes estimate = -924.66672004 Ry estimated scf accuracy < 0.11031426 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-05, avg # of iterations = 1.6 total cpu time spent up to now is 125.0 secs total energy = -924.63844454 Ry Harris-Foulkes estimate = -924.65657652 Ry estimated scf accuracy < 0.07908665 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -924.64461543 Ry Harris-Foulkes estimate = -924.64921617 Ry estimated scf accuracy < 0.01934792 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.9 total cpu time spent up to now is 162.5 secs total energy = -924.64717096 Ry Harris-Foulkes estimate = -924.64789296 Ry estimated scf accuracy < 0.00722535 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-06, avg # of iterations = 1.1 total cpu time spent up to now is 181.3 secs total energy = -924.64729925 Ry Harris-Foulkes estimate = -924.64750610 Ry estimated scf accuracy < 0.00079092 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 201.5 secs total energy = -924.64738033 Ry Harris-Foulkes estimate = -924.64738338 Ry estimated scf accuracy < 0.00000772 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 228.6 secs total energy = -924.64738431 Ry Harris-Foulkes estimate = -924.64738439 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 2.2 total cpu time spent up to now is 249.4 secs total energy = -924.64738435 Ry Harris-Foulkes estimate = -924.64738437 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.1 total cpu time spent up to now is 268.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24057 PWs) bands (ev): -56.6406 -56.6406 -56.6405 -56.6405 -39.2187 -39.2187 -39.2156 -39.2156 -39.2132 -39.2132 -39.2101 -39.2101 -32.5683 -32.5683 -32.5678 -32.5678 -30.2200 -30.2200 -30.2194 -30.2194 -30.0409 -30.0409 -30.0406 -30.0406 -18.8790 -18.8790 -18.8099 -18.8099 -18.4743 -18.4743 -18.3331 -18.3331 -18.3331 -18.3331 -18.3155 -18.3155 -18.1368 -18.1368 -18.0936 -18.0936 -18.0523 -18.0523 -17.8997 -17.8997 -17.8680 -17.8680 -17.8211 -17.8211 -2.2974 -2.2974 -2.2104 -2.2104 -1.6579 -1.6579 -1.6567 -1.6567 -1.5519 -1.5519 -1.3872 -1.3872 -1.1710 -1.1710 -1.1175 -1.1175 -0.7748 -0.7748 -0.6619 -0.6619 -0.6605 -0.6605 -0.4596 -0.4596 -0.4506 -0.4506 -0.1139 -0.1139 -0.0781 -0.0781 -0.0575 -0.0575 -0.0486 -0.0486 0.1515 0.1515 0.1586 0.1586 0.1938 0.1938 0.2260 0.2260 0.2660 0.2660 0.2799 0.2799 0.3456 0.3456 0.6562 0.6562 0.6809 0.6809 1.0129 1.0129 1.0138 1.0138 1.0413 1.0413 1.0514 1.0514 1.1530 1.1530 1.1783 1.1783 1.2354 1.2354 1.2548 1.2548 1.2788 1.2788 1.6185 1.6185 6.4589 6.4589 6.5412 6.5412 6.6166 6.6166 6.6538 6.6538 6.7507 6.7507 6.7709 6.7709 9.9840 9.9840 10.0510 10.0510 10.2242 10.2242 10.2313 10.2313 10.2881 10.2881 12.3522 12.3522 12.7004 12.7004 14.4351 14.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3672 0.3672 0.0023 0.0023 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1700 ( 24056 PWs) bands (ev): -56.6406 -56.6406 -56.6406 -56.6406 -39.2182 -39.2182 -39.2168 -39.2168 -39.2120 -39.2120 -39.2106 -39.2106 -32.5682 -32.5682 -32.5680 -32.5680 -30.2198 -30.2198 -30.2195 -30.2195 -30.0408 -30.0408 -30.0407 -30.0406 -18.8606 -18.8606 -18.8259 -18.8259 -18.4518 -18.4518 -18.3818 -18.3818 -18.3387 -18.3386 -18.3314 -18.3314 -18.1093 -18.1091 -18.0948 -18.0938 -17.9881 -17.9880 -17.9117 -17.9066 -17.8764 -17.8674 -17.8558 -17.8513 -2.2749 -2.2747 -2.2311 -2.2310 -1.6128 -1.6121 -1.6062 -1.6053 -1.4757 -1.4747 -1.3380 -1.3334 -1.2810 -1.2749 -1.1990 -1.1959 -0.8635 -0.8607 -0.8144 -0.8119 -0.7398 -0.7392 -0.6667 -0.6651 -0.2381 -0.2362 -0.0413 -0.0367 -0.0363 -0.0227 0.0012 0.0042 0.0221 0.0315 0.0907 0.1062 0.1069 0.1077 0.2158 0.2179 0.2802 0.2993 0.3676 0.3795 0.3811 0.3841 0.4756 0.4762 0.7444 0.7449 0.7467 0.7721 0.7833 0.8072 0.8721 0.8731 0.9110 0.9390 0.9712 0.9982 1.1281 1.1475 1.1549 1.1640 1.2197 1.2455 1.2455 1.2606 1.4195 1.4198 1.5691 1.5691 6.4938 6.4951 6.5421 6.5454 6.6108 6.6123 6.6366 6.6405 6.7488 6.7535 6.7586 6.7627 10.0311 10.0314 10.1062 10.1065 10.1729 10.1767 10.2251 10.2290 10.5038 10.5039 11.3353 11.3358 13.8461 13.8473 14.7101 14.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9449 0.3519 0.2994 0.0035 0.0031 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 24033 PWs) bands (ev): -56.6406 -56.6406 -56.6405 -56.6405 -39.2185 -39.2185 -39.2158 -39.2158 -39.2130 -39.2130 -39.2103 -39.2103 -32.5684 -32.5684 -32.5680 -32.5680 -30.2202 -30.2201 -30.2197 -30.2197 -30.0411 -30.0411 -30.0408 -30.0408 -18.8399 -18.8398 -18.7770 -18.7769 -18.4834 -18.4834 -18.3471 -18.3470 -18.3389 -18.3384 -18.3364 -18.3361 -18.1483 -18.1461 -18.1161 -18.1160 -18.0477 -18.0417 -17.8985 -17.8967 -17.8651 -17.8635 -17.8297 -17.8293 -2.1715 -2.1715 -2.0944 -2.0944 -1.6748 -1.6747 -1.6513 -1.6509 -1.5923 -1.5922 -1.2833 -1.2831 -1.2217 -1.2203 -1.0881 -1.0857 -0.8868 -0.8854 -0.8301 -0.8265 -0.7752 -0.7749 -0.5702 -0.5687 -0.4376 -0.4360 -0.1438 -0.1400 -0.1159 -0.1142 -0.0502 -0.0490 0.0734 0.0809 0.1392 0.1408 0.2107 0.2123 0.2288 0.2308 0.2691 0.2700 0.2850 0.2853 0.3719 0.3723 0.4192 0.4209 0.6565 0.6575 0.8223 0.8249 0.8800 0.8822 0.9757 0.9832 1.0137 1.0173 1.0463 1.0482 1.1040 1.1043 1.1298 1.1303 1.1931 1.2050 1.2312 1.2336 1.3104 1.3170 1.5643 1.5652 6.4682 6.4687 6.5313 6.5316 6.5950 6.6074 6.6291 6.6326 6.7256 6.7366 6.7486 6.7508 10.1185 10.1205 10.1282 10.1286 10.2061 10.2080 10.2208 10.2224 10.5427 10.5428 12.4494 12.4494 12.8928 12.8935 14.1286 14.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9917 0.5454 0.5403 0.0111 0.0045 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1700 ( 24030 PWs) bands (ev): -56.6406 -56.6406 -56.6405 -56.6405 -39.2180 -39.2180 -39.2168 -39.2168 -39.2120 -39.2120 -39.2107 -39.2107 -32.5683 -32.5683 -32.5681 -32.5681 -30.2201 -30.2200 -30.2198 -30.2197 -30.0411 -30.0411 -30.0408 -30.0408 -18.8233 -18.8233 -18.7917 -18.7917 -18.4636 -18.4636 -18.4052 -18.4050 -18.3378 -18.3372 -18.3293 -18.3290 -18.1321 -18.1303 -18.1169 -18.1161 -17.9968 -17.9921 -17.9182 -17.9161 -17.8745 -17.8660 -17.8451 -17.8381 -2.1542 -2.1540 -2.1151 -2.1150 -1.6388 -1.6376 -1.6299 -1.6288 -1.5024 -1.5014 -1.3531 -1.3519 -1.2314 -1.2284 -1.1340 -1.1313 -0.9941 -0.9883 -0.9045 -0.9026 -0.7956 -0.7910 -0.5972 -0.5953 -0.2737 -0.2706 -0.1010 -0.0977 -0.0936 -0.0909 -0.0687 -0.0640 0.0165 0.0205 0.0482 0.0532 0.1690 0.1776 0.2635 0.2861 0.3018 0.3250 0.3524 0.3589 0.4908 0.4973 0.5638 0.5698 0.7269 0.7312 0.7549 0.7593 0.8505 0.8548 0.8817 0.8881 0.8945 0.9083 0.9393 0.9612 1.1215 1.1289 1.1350 1.1535 1.1672 1.1830 1.2182 1.2220 1.4200 1.4214 1.5300 1.5310 6.4977 6.4985 6.5355 6.5366 6.5884 6.5963 6.6169 6.6222 6.7233 6.7315 6.7421 6.7486 10.1211 10.1244 10.1393 10.1462 10.1743 10.1753 10.1915 10.1962 10.8222 10.8226 11.5773 11.5779 13.8885 13.8898 14.4393 14.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9343 0.9305 0.4689 0.4499 0.0178 0.0100 0.0022 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 24054 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2179 -39.2179 -39.2164 -39.2164 -39.2124 -39.2124 -39.2108 -39.2108 -32.5686 -32.5686 -32.5684 -32.5684 -30.2206 -30.2206 -30.2203 -30.2203 -30.0414 -30.0414 -30.0413 -30.0412 -18.7423 -18.7422 -18.7011 -18.7010 -18.4931 -18.4931 -18.4092 -18.4092 -18.3478 -18.3468 -18.3440 -18.3435 -18.2131 -18.2122 -18.1846 -18.1837 -18.0088 -18.0034 -17.9042 -17.9038 -17.8552 -17.8527 -17.8350 -17.8333 -1.8659 -1.8659 -1.8493 -1.8490 -1.6895 -1.6885 -1.6366 -1.6362 -1.5952 -1.5950 -1.4142 -1.4112 -1.1067 -1.1031 -1.0497 -1.0424 -1.0101 -1.0016 -0.9807 -0.9689 -0.7518 -0.7499 -0.7391 -0.7385 -0.4361 -0.4306 -0.3904 -0.3871 -0.3612 -0.3516 -0.0467 -0.0458 -0.0163 -0.0152 0.1422 0.1442 0.1487 0.1491 0.2727 0.2735 0.3848 0.3894 0.5142 0.5193 0.5359 0.5362 0.6054 0.6060 0.6994 0.7021 0.7096 0.7137 0.7799 0.7849 0.8476 0.8546 0.9977 1.0035 1.0506 1.0515 1.0889 1.0926 1.1511 1.1523 1.1597 1.1652 1.3029 1.3091 1.3353 1.3383 1.4155 1.4201 6.4827 6.4866 6.5184 6.5202 6.5530 6.5669 6.5816 6.5859 6.6871 6.6987 6.7063 6.7066 10.1774 10.1776 10.1960 10.1969 10.2801 10.2806 10.3497 10.3517 11.2513 11.2514 12.7107 12.7110 13.4060 13.4072 13.4921 13.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9771 0.9698 0.7569 0.7314 0.1966 0.0807 0.0290 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1700 ( 24067 PWs) bands (ev): -56.6406 -56.6406 -56.6405 -56.6405 -39.2176 -39.2176 -39.2169 -39.2169 -39.2119 -39.2119 -39.2111 -39.2111 -32.5686 -32.5686 -32.5684 -32.5684 -30.2206 -30.2206 -30.2203 -30.2203 -30.0416 -30.0415 -30.0411 -30.0411 -18.7325 -18.7324 -18.7118 -18.7118 -18.4812 -18.4812 -18.4459 -18.4457 -18.3374 -18.3366 -18.3262 -18.3258 -18.2064 -18.2046 -18.1884 -18.1877 -17.9967 -17.9925 -17.9354 -17.9349 -17.8565 -17.8512 -17.8227 -17.8179 -1.8736 -1.8733 -1.8597 -1.8595 -1.6970 -1.6967 -1.6898 -1.6894 -1.4954 -1.4950 -1.4599 -1.4592 -1.1711 -1.1682 -1.1068 -1.1018 -0.9452 -0.9447 -0.8683 -0.8665 -0.6897 -0.6884 -0.5631 -0.5596 -0.4726 -0.4682 -0.4138 -0.4107 -0.3772 -0.3754 -0.2357 -0.2343 -0.0186 -0.0167 0.0457 0.0504 0.1521 0.1627 0.2823 0.2898 0.3577 0.3670 0.3747 0.3771 0.6247 0.6295 0.6891 0.6941 0.7351 0.7386 0.7534 0.7616 0.8215 0.8372 0.8831 0.8919 0.8943 0.9040 0.9925 0.9962 1.1232 1.1286 1.1528 1.1628 1.1914 1.2026 1.2630 1.2691 1.3741 1.3762 1.4122 1.4159 6.4958 6.4970 6.5119 6.5158 6.5524 6.5620 6.5771 6.5832 6.6820 6.6901 6.7115 6.7186 10.1077 10.1106 10.1317 10.1346 10.3208 10.3209 10.3469 10.3475 11.5499 11.5506 12.2129 12.2134 13.5196 13.5203 14.1906 14.1954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9424 0.9374 0.8336 0.7905 0.2034 0.1117 0.0398 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 24008 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5686 -32.5686 -32.5686 -32.5686 -30.2207 -30.2207 -30.2207 -30.2207 -30.0415 -30.0415 -30.0415 -30.0415 -18.6650 -18.6650 -18.6649 -18.6649 -18.4691 -18.4691 -18.4691 -18.4691 -18.3503 -18.3503 -18.3490 -18.3490 -18.2488 -18.2488 -18.2479 -18.2479 -17.9512 -17.9512 -17.9480 -17.9480 -17.8381 -17.8381 -17.8353 -17.8353 -1.7474 -1.7474 -1.7473 -1.7473 -1.6576 -1.6576 -1.6570 -1.6570 -1.4394 -1.4394 -1.4369 -1.4369 -1.1534 -1.1534 -1.1507 -1.1507 -0.9498 -0.9498 -0.9489 -0.9489 -0.7391 -0.7391 -0.7386 -0.7386 -0.5159 -0.5159 -0.5152 -0.5152 -0.2472 -0.2472 -0.2466 -0.2466 0.0145 0.0145 0.0188 0.0188 0.0673 0.0673 0.0711 0.0711 0.4785 0.4785 0.4813 0.4813 0.5905 0.5905 0.5953 0.5953 0.8182 0.8182 0.8236 0.8236 0.8445 0.8445 0.8449 0.8449 1.0383 1.0383 1.0492 1.0492 1.0940 1.0940 1.0972 1.0972 1.2737 1.2737 1.2822 1.2822 1.3080 1.3080 1.3162 1.3162 6.4991 6.4991 6.5047 6.5047 6.5490 6.5490 6.5493 6.5493 6.6770 6.6770 6.6821 6.6821 10.1760 10.1760 10.1760 10.1760 10.3998 10.3998 10.4009 10.4009 12.1716 12.1716 12.1716 12.1716 13.8578 13.8578 13.8580 13.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9278 0.9278 0.8948 0.8948 0.2462 0.2462 0.2425 0.2425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1700 ( 24052 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2172 -39.2172 -39.2172 -39.2172 -39.2116 -39.2116 -39.2116 -39.2116 -32.5687 -32.5687 -32.5686 -32.5686 -30.2209 -30.2209 -30.2205 -30.2205 -30.0418 -30.0418 -30.0413 -30.0413 -18.6673 -18.6673 -18.6673 -18.6673 -18.4757 -18.4757 -18.4756 -18.4756 -18.3285 -18.3285 -18.3275 -18.3275 -18.2559 -18.2559 -18.2519 -18.2519 -17.9857 -17.9857 -17.9480 -17.9480 -17.8435 -17.8435 -17.8099 -17.8099 -1.7820 -1.7820 -1.7785 -1.7785 -1.7041 -1.7041 -1.7020 -1.7020 -1.3864 -1.3864 -1.3779 -1.3779 -1.1615 -1.1615 -1.1487 -1.1487 -0.7907 -0.7907 -0.7867 -0.7867 -0.7406 -0.7406 -0.7347 -0.7347 -0.4803 -0.4803 -0.4792 -0.4792 -0.3924 -0.3924 -0.3897 -0.3897 0.0225 0.0225 0.0317 0.0317 0.0738 0.0738 0.0840 0.0840 0.1968 0.1968 0.2405 0.2405 0.7410 0.7410 0.7451 0.7451 0.8204 0.8204 0.8314 0.8314 0.8846 0.8846 0.9100 0.9100 1.0064 1.0064 1.0200 1.0200 1.1508 1.1508 1.1575 1.1575 1.2547 1.2547 1.2678 1.2678 1.3035 1.3035 1.3151 1.3151 6.4819 6.4819 6.5031 6.5031 6.5474 6.5474 6.5582 6.5582 6.6693 6.6693 6.7005 6.7005 10.1136 10.1136 10.1140 10.1140 10.4137 10.4137 10.4158 10.4158 12.4468 12.4468 12.4518 12.4518 13.2476 13.2476 13.2504 13.2504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.9056 0.9056 0.2689 0.2689 0.1427 0.1427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 24070 PWs) bands (ev): -56.6406 -56.6406 -56.6406 -56.6406 -39.2183 -39.2183 -39.2160 -39.2160 -39.2128 -39.2128 -39.2104 -39.2104 -32.5685 -32.5685 -32.5682 -32.5682 -30.2204 -30.2203 -30.2200 -30.2199 -30.0413 -30.0412 -30.0410 -30.0410 -18.8139 -18.8139 -18.7405 -18.7405 -18.4982 -18.4982 -18.3780 -18.3780 -18.3425 -18.3420 -18.3418 -18.3416 -18.1579 -18.1578 -18.1186 -18.1112 -18.0330 -18.0246 -17.9078 -17.9047 -17.8656 -17.8632 -17.8377 -17.8367 -2.2345 -2.2344 -1.8545 -1.8545 -1.7085 -1.7078 -1.6372 -1.6372 -1.5935 -1.5934 -1.2755 -1.2747 -1.2197 -1.2194 -1.0386 -1.0286 -0.9969 -0.9882 -0.9788 -0.9778 -0.8008 -0.7964 -0.6139 -0.6126 -0.4742 -0.4731 -0.2652 -0.2652 -0.0911 -0.0880 -0.0221 -0.0162 0.1037 0.1088 0.1826 0.2057 0.2238 0.2363 0.2554 0.2725 0.2839 0.2905 0.3046 0.3167 0.4578 0.4677 0.5158 0.5202 0.7031 0.7055 0.8433 0.8453 0.8666 0.8687 0.9279 0.9288 0.9522 0.9567 0.9915 0.9969 1.1058 1.1203 1.1370 1.1382 1.1622 1.1626 1.2269 1.2327 1.3072 1.3145 1.5197 1.5209 6.4791 6.4794 6.5241 6.5254 6.5808 6.5920 6.6105 6.6159 6.7069 6.7200 6.7341 6.7374 10.0232 10.0235 10.1932 10.1944 10.2064 10.2075 10.2807 10.2830 10.8374 10.8374 12.5760 12.5761 13.0718 13.0723 14.1039 14.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9824 0.9821 0.6717 0.6497 0.0306 0.0137 0.0035 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1700 ( 24061 PWs) bands (ev): -56.6406 -56.6406 -56.6406 -56.6406 -39.2179 -39.2179 -39.2168 -39.2168 -39.2120 -39.2120 -39.2109 -39.2109 -32.5684 -32.5684 -32.5683 -32.5683 -30.2203 -30.2203 -30.2201 -30.2200 -30.0413 -30.0413 -30.0410 -30.0410 -18.8039 -18.8039 -18.7493 -18.7493 -18.4797 -18.4796 -18.4265 -18.4263 -18.3450 -18.3449 -18.3280 -18.3279 -18.1506 -18.1503 -18.1134 -18.1060 -17.9948 -17.9883 -17.9254 -17.9215 -17.8840 -17.8808 -17.8362 -17.8323 -2.2348 -2.2347 -1.8646 -1.8646 -1.6586 -1.6575 -1.6436 -1.6428 -1.5110 -1.5096 -1.3615 -1.3607 -1.1943 -1.1903 -1.1346 -1.1296 -1.0360 -1.0342 -0.9695 -0.9676 -0.8279 -0.8239 -0.6495 -0.6474 -0.3653 -0.3631 -0.2395 -0.2387 -0.1072 -0.1065 -0.0051 -0.0015 0.0648 0.0730 0.1371 0.1460 0.2020 0.2059 0.2409 0.2634 0.3022 0.3258 0.4533 0.4570 0.5102 0.5117 0.6149 0.6186 0.7027 0.7055 0.7868 0.7906 0.8705 0.8779 0.8869 0.9021 0.9267 0.9325 0.9463 0.9577 1.0752 1.0795 1.1019 1.1046 1.1370 1.1453 1.1951 1.2015 1.4049 1.4079 1.5052 1.5060 6.5030 6.5035 6.5304 6.5311 6.5717 6.5784 6.6061 6.6081 6.7043 6.7103 6.7338 6.7353 10.0330 10.0333 10.0943 10.0975 10.1850 10.1877 10.3469 10.3473 11.0986 11.0990 11.8085 11.8091 13.9715 13.9737 14.3829 14.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9059 0.9025 0.5625 0.5499 0.0583 0.0363 0.0049 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 24059 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2178 -39.2178 -39.2165 -39.2165 -39.2123 -39.2123 -39.2109 -39.2109 -32.5687 -32.5687 -32.5685 -32.5685 -30.2208 -30.2207 -30.2206 -30.2205 -30.0416 -30.0416 -30.0415 -30.0414 -18.7448 -18.7447 -18.6677 -18.6676 -18.5197 -18.5196 -18.4336 -18.4336 -18.3519 -18.3509 -18.3499 -18.3491 -18.1961 -18.1949 -18.1509 -18.1456 -17.9956 -17.9885 -17.9152 -17.9115 -17.8700 -17.8648 -17.8468 -17.8441 -2.1412 -2.1410 -1.7594 -1.7590 -1.7416 -1.7413 -1.6423 -1.6421 -1.4631 -1.4625 -1.3726 -1.3721 -1.2133 -1.2124 -1.0787 -1.0780 -0.9777 -0.9750 -0.9559 -0.9528 -0.8244 -0.8233 -0.7383 -0.7378 -0.4988 -0.4930 -0.3753 -0.3711 -0.1216 -0.1205 -0.0616 -0.0549 0.0474 0.0525 0.1285 0.1352 0.1790 0.1806 0.2945 0.2967 0.4189 0.4280 0.4871 0.4897 0.5270 0.5333 0.6289 0.6318 0.7274 0.7372 0.7464 0.7499 0.8140 0.8279 0.8503 0.8586 0.9427 0.9484 1.0371 1.0375 1.1000 1.1057 1.1186 1.1268 1.1943 1.1956 1.2656 1.2766 1.3013 1.3127 1.4011 1.4036 6.4954 6.4998 6.5188 6.5221 6.5439 6.5564 6.5678 6.5755 6.6795 6.6912 6.7002 6.7034 10.0871 10.0878 10.1684 10.1701 10.1845 10.1857 10.3728 10.3734 11.5227 11.5228 12.9114 12.9118 13.5466 13.5605 13.5932 13.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9240 0.7507 0.7031 0.3228 0.1599 0.0761 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1700 ( 24044 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2175 -39.2175 -39.2169 -39.2169 -39.2118 -39.2118 -39.2112 -39.2112 -32.5687 -32.5687 -32.5686 -32.5686 -30.2208 -30.2208 -30.2205 -30.2205 -30.0418 -30.0417 -30.0413 -30.0413 -18.7415 -18.7414 -18.6721 -18.6720 -18.5078 -18.5077 -18.4650 -18.4648 -18.3481 -18.3475 -18.3299 -18.3297 -18.1922 -18.1908 -18.1514 -18.1454 -17.9882 -17.9829 -17.9365 -17.9337 -17.8772 -17.8747 -17.8297 -17.8268 -2.1464 -2.1462 -1.7601 -1.7600 -1.6989 -1.6986 -1.6617 -1.6615 -1.5026 -1.5015 -1.3077 -1.3055 -1.2838 -1.2817 -1.1242 -1.1226 -0.9588 -0.9568 -0.8944 -0.8931 -0.8308 -0.8287 -0.6607 -0.6597 -0.4990 -0.4971 -0.3768 -0.3756 -0.2851 -0.2847 -0.0372 -0.0349 0.0713 0.0728 0.1821 0.1969 0.2459 0.2483 0.2840 0.2953 0.3236 0.3370 0.3740 0.3759 0.5354 0.5389 0.6984 0.7023 0.7814 0.7825 0.8207 0.8293 0.8418 0.8489 0.8719 0.8813 0.9113 0.9160 1.0130 1.0156 1.0671 1.0738 1.0829 1.0894 1.1716 1.1769 1.2412 1.2483 1.3350 1.3416 1.4241 1.4256 6.5014 6.5051 6.5164 6.5195 6.5445 6.5515 6.5709 6.5755 6.6763 6.6819 6.7067 6.7111 10.0836 10.0882 10.0962 10.1016 10.1521 10.1542 10.4094 10.4096 11.7868 11.7874 12.4218 12.4223 13.6823 13.6830 14.2704 14.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9154 0.8919 0.7820 0.7419 0.3136 0.2143 0.0615 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 24034 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5688 -32.5688 -32.5688 -32.5688 -30.2209 -30.2209 -30.2209 -30.2209 -30.0418 -30.0418 -30.0417 -30.0417 -18.6707 -18.6707 -18.6706 -18.6706 -18.4867 -18.4867 -18.4865 -18.4865 -18.3552 -18.3552 -18.3541 -18.3541 -18.2044 -18.2044 -18.2029 -18.2029 -17.9478 -17.9478 -17.9428 -17.9428 -17.8569 -17.8569 -17.8522 -17.8522 -1.9386 -1.9386 -1.9381 -1.9381 -1.7092 -1.7092 -1.7089 -1.7089 -1.4037 -1.4037 -1.4015 -1.4015 -1.1730 -1.1730 -1.1698 -1.1698 -0.9922 -0.9922 -0.9902 -0.9902 -0.5948 -0.5948 -0.5900 -0.5900 -0.3587 -0.3587 -0.3456 -0.3456 -0.2877 -0.2877 -0.2787 -0.2787 -0.0210 -0.0210 -0.0186 -0.0186 0.1994 0.1994 0.2015 0.2015 0.4254 0.4254 0.4273 0.4273 0.6052 0.6052 0.6127 0.6127 0.8032 0.8032 0.8061 0.8061 0.8911 0.8911 0.8970 0.8970 1.0078 1.0078 1.0155 1.0155 1.1140 1.1140 1.1179 1.1179 1.2576 1.2576 1.2591 1.2591 1.2901 1.2901 1.2925 1.2925 6.5090 6.5090 6.5169 6.5169 6.5383 6.5383 6.5412 6.5412 6.6752 6.6752 6.6809 6.6809 10.1635 10.1635 10.1646 10.1646 10.2678 10.2678 10.2698 10.2698 12.4002 12.4002 12.4003 12.4003 13.9971 13.9971 13.9989 13.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8608 0.8608 0.7756 0.7756 0.4176 0.4176 0.3677 0.3677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1700 ( 24034 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5688 -32.5688 -32.5687 -32.5687 -30.2211 -30.2211 -30.2208 -30.2208 -30.0419 -30.0419 -30.0415 -30.0415 -18.6715 -18.6715 -18.6713 -18.6713 -18.4951 -18.4951 -18.4947 -18.4947 -18.3370 -18.3370 -18.3362 -18.3362 -18.2089 -18.2089 -18.2050 -18.2050 -17.9792 -17.9792 -17.9409 -17.9409 -17.8629 -17.8629 -17.8282 -17.8282 -1.9520 -1.9520 -1.9505 -1.9505 -1.6970 -1.6970 -1.6959 -1.6959 -1.3942 -1.3942 -1.3825 -1.3825 -1.2542 -1.2542 -1.2397 -1.2397 -0.8754 -0.8754 -0.8679 -0.8679 -0.5789 -0.5789 -0.5603 -0.5603 -0.4707 -0.4707 -0.4553 -0.4553 -0.2639 -0.2639 -0.2550 -0.2550 0.0550 0.0550 0.0589 0.0589 0.1699 0.1699 0.1857 0.1857 0.2448 0.2448 0.2756 0.2756 0.7281 0.7281 0.7344 0.7344 0.8309 0.8309 0.8548 0.8548 0.8650 0.8650 0.8722 0.8722 1.0066 1.0066 1.0165 1.0165 1.0914 1.0914 1.0962 1.0962 1.2472 1.2472 1.2513 1.2513 1.3058 1.3058 1.3087 1.3087 6.4903 6.4903 6.5126 6.5126 6.5442 6.5442 6.5517 6.5517 6.6686 6.6686 6.6962 6.6962 10.1082 10.1082 10.1112 10.1112 10.2877 10.2877 10.2887 10.2887 12.6441 12.6441 12.6489 12.6489 13.4197 13.4197 13.4226 13.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.8262 0.8262 0.3185 0.3185 0.2117 0.2117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 24040 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2175 -39.2175 -39.2167 -39.2167 -39.2120 -39.2120 -39.2112 -39.2112 -32.5690 -32.5690 -32.5689 -32.5688 -30.2212 -30.2211 -30.2211 -30.2210 -30.0420 -30.0419 -30.0419 -30.0419 -18.7332 -18.7332 -18.6547 -18.6547 -18.5217 -18.5217 -18.4512 -18.4512 -18.3607 -18.3602 -18.3598 -18.3595 -18.1647 -18.1640 -18.1332 -18.1281 -17.9670 -17.9589 -17.9332 -17.9296 -17.8862 -17.8804 -17.8690 -17.8684 -2.2925 -2.2922 -1.9844 -1.9843 -1.8207 -1.8203 -1.7287 -1.7287 -1.4438 -1.4433 -1.2555 -1.2553 -1.2442 -1.2441 -0.9864 -0.9842 -0.9320 -0.9313 -0.8497 -0.8456 -0.7550 -0.7547 -0.6681 -0.6550 -0.6144 -0.6037 -0.3586 -0.3551 -0.1152 -0.1147 -0.0694 -0.0692 -0.0346 -0.0332 0.2249 0.2423 0.2842 0.2999 0.3190 0.3203 0.4695 0.5038 0.5209 0.5299 0.5433 0.5590 0.6363 0.6530 0.7396 0.7417 0.7682 0.7705 0.8175 0.8210 0.8999 0.9022 0.9366 0.9451 1.0234 1.0301 1.1103 1.1207 1.1303 1.1368 1.2151 1.2172 1.2416 1.2495 1.2533 1.2553 1.3472 1.3508 6.5081 6.5145 6.5185 6.5198 6.5362 6.5369 6.5424 6.5483 6.6747 6.6830 6.6892 6.6914 9.9443 9.9444 10.1490 10.1502 10.1578 10.1583 10.2355 10.2359 12.1624 12.1625 13.4692 13.4696 13.5755 13.5773 13.9875 13.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8685 0.8049 0.7553 0.7371 0.4556 0.4435 0.3467 0.2560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1700 ( 24019 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2173 -39.2173 -39.2170 -39.2170 -39.2117 -39.2117 -39.2113 -39.2113 -32.5690 -32.5689 -32.5689 -32.5689 -30.2212 -30.2212 -30.2210 -30.2209 -30.0421 -30.0421 -30.0418 -30.0418 -18.7322 -18.7321 -18.6554 -18.6554 -18.5186 -18.5185 -18.4691 -18.4691 -18.3634 -18.3632 -18.3392 -18.3388 -18.1645 -18.1640 -18.1293 -18.1235 -17.9710 -17.9671 -17.9360 -17.9342 -17.9020 -17.8988 -17.8510 -17.8482 -2.2946 -2.2944 -1.9904 -1.9903 -1.7152 -1.7149 -1.6794 -1.6792 -1.4586 -1.4579 -1.3569 -1.3547 -1.2488 -1.2460 -1.1424 -1.1419 -1.0216 -1.0196 -0.8497 -0.8426 -0.7936 -0.7880 -0.5667 -0.5623 -0.5267 -0.5173 -0.4250 -0.4187 -0.0880 -0.0865 0.0775 0.0861 0.1143 0.1229 0.2066 0.2330 0.2874 0.3062 0.3070 0.3217 0.3987 0.4089 0.4873 0.4959 0.5288 0.5430 0.6415 0.6542 0.7224 0.7317 0.7696 0.7963 0.8175 0.8298 0.8633 0.8660 0.9908 0.9916 0.9989 1.0074 1.0705 1.0808 1.1370 1.1447 1.1925 1.1953 1.2178 1.2244 1.2413 1.2520 1.3822 1.3840 6.4985 6.5053 6.5199 6.5210 6.5382 6.5384 6.5519 6.5583 6.6738 6.6756 6.6955 6.6979 9.9501 9.9503 10.0806 10.0827 10.1372 10.1396 10.2719 10.2724 12.3997 12.4002 12.9776 12.9778 13.8194 13.8202 14.3784 14.3849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9308 0.8904 0.7353 0.7196 0.4197 0.4162 0.2088 0.1415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 24030 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5691 -32.5691 -32.5690 -32.5690 -30.2213 -30.2213 -30.2213 -30.2213 -30.0422 -30.0422 -30.0421 -30.0421 -18.7015 -18.7015 -18.7014 -18.7014 -18.4677 -18.4677 -18.4676 -18.4676 -18.3652 -18.3652 -18.3645 -18.3645 -18.1515 -18.1515 -18.1495 -18.1495 -17.9439 -17.9439 -17.9384 -17.9384 -17.8867 -17.8867 -17.8812 -17.8812 -2.2316 -2.2316 -2.2314 -2.2314 -1.8242 -1.8242 -1.8242 -1.8242 -1.3413 -1.3413 -1.3405 -1.3405 -1.1258 -1.1258 -1.1246 -1.1246 -0.8033 -0.8033 -0.8011 -0.8011 -0.6017 -0.6017 -0.5932 -0.5932 -0.4960 -0.4960 -0.4853 -0.4853 -0.1849 -0.1849 -0.1820 -0.1820 0.1038 0.1038 0.1049 0.1049 0.2723 0.2723 0.2765 0.2765 0.4739 0.4739 0.4773 0.4773 0.6565 0.6565 0.6685 0.6685 0.7738 0.7738 0.7841 0.7841 0.9598 0.9598 0.9683 0.9683 0.9849 0.9849 0.9956 0.9956 1.0900 1.0900 1.0957 1.0957 1.2204 1.2204 1.2313 1.2313 1.2673 1.2673 1.2762 1.2762 6.5037 6.5037 6.5087 6.5087 6.5406 6.5406 6.5417 6.5417 6.6788 6.6788 6.6829 6.6829 10.0232 10.0232 10.0240 10.0240 10.1426 10.1426 10.1442 10.1442 12.9539 12.9539 12.9542 12.9542 14.3108 14.3108 14.3137 14.3137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9014 0.9014 0.8637 0.8637 0.3788 0.3788 0.3584 0.3584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1700 ( 24048 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5691 -32.5691 -32.5690 -32.5690 -30.2214 -30.2214 -30.2212 -30.2212 -30.0423 -30.0423 -30.0420 -30.0420 -18.7011 -18.7011 -18.7010 -18.7010 -18.4744 -18.4744 -18.4742 -18.4742 -18.3571 -18.3571 -18.3566 -18.3566 -18.1500 -18.1500 -18.1475 -18.1475 -17.9639 -17.9639 -17.9315 -17.9315 -17.8963 -17.8963 -17.8655 -17.8655 -2.2326 -2.2326 -2.2319 -2.2319 -1.7255 -1.7255 -1.7252 -1.7252 -1.3800 -1.3800 -1.3779 -1.3779 -1.2470 -1.2470 -1.2419 -1.2419 -0.9567 -0.9567 -0.9513 -0.9513 -0.5652 -0.5652 -0.5470 -0.5470 -0.3688 -0.3688 -0.3535 -0.3535 -0.0617 -0.0617 -0.0493 -0.0493 0.0942 0.0942 0.1011 0.1011 0.2901 0.2901 0.3038 0.3038 0.4846 0.4846 0.4912 0.4912 0.5971 0.5971 0.6030 0.6030 0.7359 0.7359 0.7574 0.7574 0.9160 0.9160 0.9214 0.9214 1.0139 1.0139 1.0167 1.0167 1.0771 1.0771 1.0810 1.0810 1.2243 1.2243 1.2343 1.2343 1.2742 1.2742 1.2838 1.2838 6.4937 6.4937 6.5104 6.5104 6.5432 6.5432 6.5489 6.5489 6.6757 6.6757 6.6909 6.6909 10.0144 10.0144 10.0229 10.0229 10.1253 10.1253 10.1326 10.1326 13.1685 13.1685 13.1728 13.1728 13.8045 13.8045 13.8074 13.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.9504 0.8481 0.8481 0.3345 0.3345 0.2485 0.2485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 23984 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5692 -32.5692 -32.5692 -32.5692 -30.2215 -30.2215 -30.2215 -30.2215 -30.0423 -30.0423 -30.0423 -30.0423 -18.7209 -18.7209 -18.7209 -18.7209 -18.4415 -18.4415 -18.4415 -18.4415 -18.3702 -18.3702 -18.3702 -18.3702 -18.1397 -18.1397 -18.1397 -18.1397 -17.9429 -17.9429 -17.9429 -17.9429 -17.8914 -17.8914 -17.8914 -17.8914 -2.3510 -2.3510 -2.3510 -2.3510 -1.8816 -1.8816 -1.8816 -1.8816 -1.3110 -1.3110 -1.3110 -1.3110 -1.0457 -1.0457 -1.0457 -1.0457 -0.7509 -0.7509 -0.7509 -0.7509 -0.5527 -0.5527 -0.5527 -0.5527 -0.5406 -0.5406 -0.5406 -0.5406 -0.1447 -0.1447 -0.1447 -0.1447 -0.0861 -0.0861 -0.0861 -0.0861 0.3412 0.3412 0.3412 0.3412 0.6010 0.6010 0.6010 0.6010 0.7320 0.7320 0.7320 0.7320 0.7767 0.7767 0.7767 0.7767 0.9249 0.9249 0.9249 0.9249 1.0764 1.0764 1.0764 1.0764 1.0914 1.0914 1.0914 1.0914 1.1436 1.1436 1.1436 1.1436 1.2718 1.2718 1.2718 1.2718 6.4918 6.4918 6.4918 6.4918 6.5494 6.5494 6.5494 6.5494 6.6844 6.6844 6.6844 6.6844 9.9093 9.9093 9.9093 9.9093 10.1315 10.1315 10.1315 10.1315 13.3495 13.3495 13.3495 13.3495 14.7432 14.7433 14.7433 14.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9564 0.9564 0.9564 0.9564 0.2417 0.2417 0.2417 0.2417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1700 ( 24092 PWs) bands (ev): -56.6405 -56.6405 -56.6405 -56.6405 -39.2171 -39.2171 -39.2171 -39.2171 -39.2116 -39.2116 -39.2116 -39.2116 -32.5692 -32.5692 -32.5692 -32.5692 -30.2215 -30.2215 -30.2215 -30.2215 -30.0423 -30.0423 -30.0423 -30.0423 -18.7205 -18.7205 -18.7205 -18.7205 -18.4422 -18.4422 -18.4422 -18.4422 -18.3725 -18.3725 -18.3725 -18.3725 -18.1346 -18.1346 -18.1345 -18.1345 -17.9439 -17.9439 -17.9439 -17.9439 -17.8930 -17.8930 -17.8930 -17.8930 -2.3484 -2.3484 -2.3484 -2.3484 -1.7565 -1.7565 -1.7563 -1.7563 -1.3422 -1.3422 -1.3419 -1.3419 -1.2712 -1.2712 -1.2712 -1.2712 -0.9586 -0.9586 -0.9586 -0.9586 -0.4698 -0.4698 -0.4697 -0.4697 -0.3326 -0.3326 -0.3324 -0.3324 -0.0857 -0.0857 -0.0854 -0.0854 0.0906 0.0906 0.0917 0.0917 0.3455 0.3455 0.3472 0.3472 0.5754 0.5754 0.5758 0.5758 0.6249 0.6249 0.6254 0.6254 0.6873 0.6873 0.6879 0.6879 0.9467 0.9467 0.9473 0.9473 1.0646 1.0646 1.0650 1.0650 1.1006 1.1006 1.1006 1.1006 1.1227 1.1227 1.1244 1.1244 1.2934 1.2934 1.2944 1.2944 6.4929 6.4929 6.4931 6.4931 6.5502 6.5502 6.5508 6.5508 6.6859 6.6859 6.6863 6.6863 9.9133 9.9133 9.9133 9.9133 10.1123 10.1123 10.1123 10.1123 13.5759 13.5759 13.5766 13.5766 14.1298 14.1298 14.1302 14.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9528 0.9528 0.9524 0.9524 0.2302 0.2302 0.2234 0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5338 ev ! total energy = -924.64738436 Ry Harris-Foulkes estimate = -924.64738436 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -469.64137102 Ry hartree contribution = 290.18051260 Ry xc contribution = -168.97230924 Ry ewald contribution = -576.21114721 Ry smearing contrib. (-TS) = -0.00306951 Ry convergence has been achieved in 12 iterations Writing output data file Li2MoF6.save init_run : 15.80s CPU 9.73s WALL ( 1 calls) electrons : 382.42s CPU 256.55s WALL ( 1 calls) Called by init_run: wfcinit : 14.58s CPU 9.02s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 290.87s CPU 209.08s WALL ( 12 calls) sum_band : 88.24s CPU 45.58s WALL ( 12 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.30s CPU 0.15s WALL ( 13 calls) newd : 2.84s CPU 1.64s WALL ( 13 calls) mix_rho : 0.20s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.03s CPU 0.54s WALL ( 500 calls) cegterg : 281.98s CPU 204.39s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.66s CPU 1.85s WALL ( 240 calls) addusdens : 1.25s CPU 0.82s WALL ( 12 calls) Called by *egterg: h_psi : 218.36s CPU 144.08s WALL ( 752 calls) s_psi : 10.12s CPU 8.09s WALL ( 752 calls) g_psi : 0.20s CPU 0.20s WALL ( 492 calls) cdiaghg : 34.88s CPU 33.59s WALL ( 732 calls) cegterg:over : 9.08s CPU 8.98s WALL ( 492 calls) cegterg:upda : 6.52s CPU 5.85s WALL ( 492 calls) cegterg:last : 3.15s CPU 3.12s WALL ( 240 calls) cdiaghg:chol : 1.15s CPU 1.20s WALL ( 732 calls) cdiaghg:inve : 0.98s CPU 0.94s WALL ( 732 calls) cdiaghg:para : 2.18s CPU 2.17s WALL ( 1464 calls) Called by h_psi: h_psi:vloc : 194.82s CPU 126.18s WALL ( 752 calls) h_psi:vnl : 22.55s CPU 17.27s WALL ( 752 calls) add_vuspsi : 10.53s CPU 8.04s WALL ( 752 calls) General routines calbec : 21.78s CPU 14.19s WALL ( 992 calls) fft : 0.71s CPU 0.38s WALL ( 243 calls) fftw : 258.26s CPU 157.83s WALL ( 404608 calls) Parallel routines fft_scatter : 171.20s CPU 111.72s WALL ( 404851 calls) PWSCF : 6m55.74s CPU 4m47.77s WALL This run was terminated on: 6:26:36 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=