Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:42:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 18 5844 5844 800 Max 71 71 19 5847 5847 809 Sum 5065 5065 1355 420877 420877 58023 bravais-lattice index = 14 lattice parameter (alat) = 12.3796 a.u. unit-cell volume = 4353.1683 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.379595 celldm(2)= 1.297359 celldm(3)= 1.768585 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 1.297359 0.000000 ) a(3) = ( 0.000000 0.000000 1.768585 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.770797 -0.000000 ) b(3) = ( 0.000000 0.000000 0.565424 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1884746), wk = 0.0555556 k( 3) = ( 0.0000000 0.2569322 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2569322 0.1884746), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1884746), wk = 0.1111111 k( 7) = ( 0.2500000 0.2569322 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2569322 0.1884746), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1884746), wk = 0.0555556 k( 11) = ( -0.5000000 0.2569322 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2569322 0.1884746), wk = 0.0555556 k( 13) = ( 0.0000000 0.2569322 -0.1884746), wk = 0.0555556 k( 14) = ( -0.2500000 0.2569322 -0.1884746), wk = 0.1111111 k( 15) = ( 0.5000000 0.2569322 -0.1884746), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 420877 G-vectors FFT dimensions: ( 72, 96, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.46 Mb ( 1472, 154) NL pseudopotentials 7.10 Mb ( 736, 632) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 5846) G-vector shells 0.02 Mb ( 2898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.84 Mb ( 1472, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.97 Mb ( 632, 2, 154) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 127.69090, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 131.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 42.7 secs total energy = -867.83108755 Ry Harris-Foulkes estimate = -872.39811717 Ry estimated scf accuracy < 5.49230143 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 7.7 total cpu time spent up to now is 93.3 secs total energy = -868.99276955 Ry Harris-Foulkes estimate = -882.43381878 Ry estimated scf accuracy < 45.16622409 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 6.1 total cpu time spent up to now is 137.2 secs total energy = -871.63072257 Ry Harris-Foulkes estimate = -871.91340541 Ry estimated scf accuracy < 1.50444011 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.7 total cpu time spent up to now is 168.2 secs total energy = -871.54304479 Ry Harris-Foulkes estimate = -871.88283240 Ry estimated scf accuracy < 12.61167107 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.1 total cpu time spent up to now is 193.8 secs total energy = -871.67779805 Ry Harris-Foulkes estimate = -871.80729670 Ry estimated scf accuracy < 7.55878657 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 218.6 secs total energy = -871.73418061 Ry Harris-Foulkes estimate = -871.75023130 Ry estimated scf accuracy < 0.23109011 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 4.9 total cpu time spent up to now is 247.7 secs total energy = -871.74125289 Ry Harris-Foulkes estimate = -871.74842323 Ry estimated scf accuracy < 0.03930015 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 5.2 total cpu time spent up to now is 280.2 secs total energy = -871.74660437 Ry Harris-Foulkes estimate = -871.74781938 Ry estimated scf accuracy < 0.00636788 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.97E-06, avg # of iterations = 6.7 total cpu time spent up to now is 313.5 secs total energy = -871.74713471 Ry Harris-Foulkes estimate = -871.74748430 Ry estimated scf accuracy < 0.00209281 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.9 total cpu time spent up to now is 340.2 secs total energy = -871.74728422 Ry Harris-Foulkes estimate = -871.74745700 Ry estimated scf accuracy < 0.00086025 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-07, avg # of iterations = 2.9 total cpu time spent up to now is 368.4 secs total energy = -871.74733949 Ry Harris-Foulkes estimate = -871.74745677 Ry estimated scf accuracy < 0.00055550 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 395.9 secs total energy = -871.74738850 Ry Harris-Foulkes estimate = -871.74741585 Ry estimated scf accuracy < 0.00028013 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 420.5 secs total energy = -871.74739912 Ry Harris-Foulkes estimate = -871.74740484 Ry estimated scf accuracy < 0.00002088 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 452.8 secs total energy = -871.74740292 Ry Harris-Foulkes estimate = -871.74740670 Ry estimated scf accuracy < 0.00003611 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 480.5 secs total energy = -871.74739856 Ry Harris-Foulkes estimate = -871.74741200 Ry estimated scf accuracy < 0.00139453 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 505.2 secs total energy = -871.74740547 Ry Harris-Foulkes estimate = -871.74740576 Ry estimated scf accuracy < 0.00000612 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 total cpu time spent up to now is 529.8 secs total energy = -871.74740563 Ry Harris-Foulkes estimate = -871.74740572 Ry estimated scf accuracy < 0.00000051 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 559.6 secs total energy = -871.74740569 Ry Harris-Foulkes estimate = -871.74740576 Ry estimated scf accuracy < 0.00000034 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.4 total cpu time spent up to now is 584.5 secs total energy = -871.74740571 Ry Harris-Foulkes estimate = -871.74740574 Ry estimated scf accuracy < 0.00000012 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 2.8 total cpu time spent up to now is 613.0 secs total energy = -871.74740573 Ry Harris-Foulkes estimate = -871.74740573 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 645.9 secs total energy = -871.74740573 Ry Harris-Foulkes estimate = -871.74740574 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.4 total cpu time spent up to now is 673.8 secs total energy = -871.74740573 Ry Harris-Foulkes estimate = -871.74740574 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 698.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 52605 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0312 -16.0312 -16.0199 -16.0199 -15.9715 -15.9715 -15.9714 -15.9714 -15.7114 -15.7114 -15.7013 -15.7013 -15.6936 -15.6936 -15.6923 -15.6923 -4.9019 -4.9019 -4.8783 -4.8783 -4.8180 -4.8180 -4.7727 -4.7727 -4.5816 -4.5816 -4.5574 -4.5574 -4.5110 -4.5110 -4.3908 -4.3908 -3.5941 -3.5941 -3.5461 -3.5461 -3.5025 -3.5025 -3.4425 -3.4425 -3.3406 -3.3406 -3.3229 -3.3229 -3.2788 -3.2788 -3.2471 -3.2471 -3.1665 -3.1665 -3.1228 -3.1228 -3.0472 -3.0472 -3.0039 -3.0039 -2.9944 -2.9944 -2.9507 -2.9507 -2.9000 -2.9000 -2.8878 -2.8878 3.4187 3.4187 4.4835 4.4835 4.5063 4.5063 4.7961 4.7961 5.1503 5.1503 5.1859 5.1859 5.2092 5.2092 5.2390 5.2390 5.2588 5.2588 5.3521 5.3521 5.3643 5.3643 5.4297 5.4297 5.4476 5.4476 5.5176 5.5176 5.5353 5.5353 5.5488 5.5488 5.5994 5.5994 5.6180 5.6180 5.6549 5.6549 5.6584 5.6584 5.6824 5.6824 5.6902 5.6902 5.7470 5.7470 5.7800 5.7800 6.1234 6.1234 6.3772 6.3772 6.6477 6.6477 6.7173 6.7173 7.0919 7.0919 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 0.9999 0.9999 0.9997 0.9997 0.9529 0.9529 0.8458 0.8458 0.6701 0.6701 0.0469 0.0469 0.0125 0.0125 0.0008 0.0008 0.0006 0.0006 0.0001 0.0001 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 k = 0.0000 0.0000 0.1885 ( 52544 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0284 -16.0284 -16.0228 -16.0228 -15.9714 -15.9714 -15.9714 -15.9714 -15.7089 -15.7089 -15.7039 -15.7039 -15.6932 -15.6932 -15.6925 -15.6925 -4.8966 -4.8966 -4.8848 -4.8848 -4.8080 -4.8080 -4.7855 -4.7855 -4.5816 -4.5816 -4.5689 -4.5689 -4.4716 -4.4716 -4.4148 -4.4148 -3.5811 -3.5811 -3.5554 -3.5554 -3.4939 -3.4939 -3.4612 -3.4612 -3.3468 -3.3468 -3.3189 -3.3189 -3.2828 -3.2828 -3.2578 -3.2578 -3.1309 -3.1309 -3.1026 -3.1026 -3.0391 -3.0391 -3.0184 -3.0184 -2.9922 -2.9922 -2.9437 -2.9437 -2.9226 -2.9226 -2.9030 -2.9030 3.6143 3.6143 4.0908 4.0908 4.6191 4.6191 4.7229 4.7229 5.1794 5.1794 5.2068 5.2068 5.2201 5.2201 5.2714 5.2714 5.2908 5.2908 5.3671 5.3671 5.3752 5.3752 5.3915 5.3915 5.4441 5.4441 5.5212 5.5212 5.5380 5.5380 5.5473 5.5473 5.5774 5.5774 5.6216 5.6216 5.6355 5.6355 5.6481 5.6481 5.6741 5.6741 5.6801 5.6801 5.6947 5.6947 5.7290 5.7290 6.4051 6.4051 6.6478 6.6478 6.7462 6.7463 6.7879 6.7879 6.9269 6.9294 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 0.9998 0.9998 0.9394 0.9394 0.8186 0.8186 0.6946 0.6946 0.1993 0.1993 0.0095 0.0095 0.0035 0.0035 0.0014 0.0014 0.0002 0.0002 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 k = 0.0000 0.2569-0.0000 ( 52612 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0169 -16.0169 -16.0076 -16.0076 -15.9875 -15.9875 -15.9830 -15.9830 -15.7105 -15.7105 -15.7060 -15.7060 -15.6907 -15.6907 -15.6906 -15.6906 -4.8665 -4.8665 -4.8470 -4.8470 -4.8268 -4.8268 -4.7907 -4.7907 -4.5742 -4.5742 -4.5512 -4.5512 -4.5033 -4.5033 -4.4307 -4.4307 -3.5434 -3.5434 -3.4974 -3.4974 -3.4678 -3.4678 -3.4190 -3.4190 -3.4130 -3.4130 -3.3847 -3.3847 -3.3253 -3.3253 -3.2779 -3.2779 -3.1370 -3.1370 -3.1228 -3.1228 -3.0560 -3.0560 -2.9972 -2.9972 -2.9763 -2.9763 -2.9564 -2.9564 -2.9409 -2.9409 -2.9073 -2.9073 3.7633 3.7633 4.4699 4.4699 4.6404 4.6404 4.6794 4.6794 5.2224 5.2224 5.2722 5.2722 5.2866 5.2866 5.3133 5.3133 5.3189 5.3189 5.3866 5.3866 5.4269 5.4269 5.4501 5.4501 5.4981 5.4981 5.5148 5.5148 5.5468 5.5468 5.5722 5.5722 5.5956 5.5956 5.6184 5.6184 5.6285 5.6285 5.6542 5.6542 5.6805 5.6805 5.6914 5.6914 5.7103 5.7103 5.7263 5.7263 6.1367 6.1367 6.4459 6.4459 6.5012 6.5012 6.7433 6.7433 6.8076 6.8076 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 0.9999 0.9999 0.9997 0.9997 0.9883 0.9883 0.9612 0.9612 0.7018 0.7018 0.2677 0.2677 0.0613 0.0613 0.0120 0.0120 0.0058 0.0058 0.0009 0.0009 0.0001 0.0001 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 k = 0.0000 0.2569 0.1885 ( 52647 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0146 -16.0146 -16.0100 -16.0100 -15.9863 -15.9863 -15.9841 -15.9841 -15.7091 -15.7091 -15.7068 -15.7068 -15.6910 -15.6910 -15.6909 -15.6909 -4.8623 -4.8623 -4.8526 -4.8526 -4.8189 -4.8189 -4.8012 -4.8012 -4.5654 -4.5654 -4.5473 -4.5473 -4.4918 -4.4918 -4.4511 -4.4511 -3.5378 -3.5378 -3.5167 -3.5167 -3.4589 -3.4589 -3.4347 -3.4347 -3.3940 -3.3940 -3.3723 -3.3723 -3.3179 -3.3179 -3.2934 -3.2934 -3.1365 -3.1365 -3.1105 -3.1105 -3.0586 -3.0586 -3.0090 -3.0090 -2.9898 -2.9898 -2.9723 -2.9723 -2.9200 -2.9200 -2.9010 -2.9010 3.9294 3.9294 4.3272 4.3272 4.5309 4.5309 4.6350 4.6350 5.2637 5.2637 5.2797 5.2797 5.3142 5.3142 5.3410 5.3410 5.3588 5.3588 5.3827 5.3827 5.4442 5.4442 5.4684 5.4684 5.5178 5.5178 5.5316 5.5316 5.5391 5.5391 5.5635 5.5635 5.5985 5.5985 5.6058 5.6058 5.6322 5.6322 5.6536 5.6536 5.6641 5.6641 5.6828 5.6828 5.7108 5.7108 5.7223 5.7223 6.2037 6.2037 6.2702 6.2702 6.4185 6.4185 6.7254 6.7254 6.8253 6.8253 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 0.9998 0.9998 0.9987 0.9987 0.9521 0.9521 0.8784 0.8784 0.8061 0.8061 0.4082 0.4082 0.0501 0.0501 0.0300 0.0300 0.0044 0.0044 0.0009 0.0009 0.0004 0.0004 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 k = 0.2500-0.0000-0.0000 ( 52623 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0269 -16.0269 -16.0189 -16.0189 -15.9710 -15.9710 -15.9709 -15.9709 -15.7088 -15.7088 -15.7028 -15.7028 -15.6973 -15.6973 -15.6952 -15.6952 -4.9020 -4.9020 -4.8861 -4.8861 -4.8040 -4.8040 -4.7630 -4.7630 -4.5788 -4.5788 -4.5721 -4.5721 -4.5337 -4.5337 -4.4350 -4.4350 -3.5984 -3.5984 -3.5604 -3.5604 -3.4704 -3.4704 -3.4551 -3.4551 -3.3380 -3.3380 -3.3154 -3.3154 -3.3008 -3.3008 -3.2652 -3.2652 -3.1174 -3.1174 -3.0654 -3.0654 -3.0580 -3.0580 -3.0085 -3.0085 -2.9579 -2.9579 -2.9553 -2.9553 -2.9486 -2.9486 -2.9000 -2.9000 3.7570 3.7570 4.4958 4.4958 4.5530 4.5530 4.7361 4.7361 5.1104 5.1104 5.1259 5.1259 5.1871 5.1871 5.2670 5.2670 5.3083 5.3083 5.3616 5.3616 5.3845 5.3845 5.4375 5.4375 5.4511 5.4511 5.4914 5.4914 5.5119 5.5119 5.5359 5.5359 5.5540 5.5540 5.6039 5.6039 5.6313 5.6313 5.6474 5.6474 5.6632 5.6632 5.6840 5.6840 5.7226 5.7226 5.7396 5.7396 6.4566 6.4566 6.6551 6.6551 6.8565 6.8566 6.9167 6.9167 6.9691 6.9695 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 0.9999 0.9999 0.9996 0.9996 0.9928 0.9928 0.9684 0.9684 0.8405 0.8405 0.5815 0.5815 0.0343 0.0343 0.0047 0.0047 0.0014 0.0014 0.0005 0.0005 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 k = 0.2500-0.0000 0.1885 ( 52596 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0249 -16.0249 -16.0209 -16.0209 -15.9710 -15.9710 -15.9709 -15.9709 -15.7073 -15.7073 -15.7043 -15.7043 -15.6968 -15.6968 -15.6957 -15.6957 -4.8991 -4.8991 -4.8901 -4.8901 -4.7952 -4.7952 -4.7744 -4.7744 -4.5873 -4.5873 -4.5701 -4.5701 -4.5028 -4.5028 -4.4550 -4.4550 -3.6024 -3.6024 -3.5664 -3.5664 -3.4655 -3.4655 -3.4534 -3.4534 -3.3384 -3.3384 -3.3117 -3.3117 -3.2896 -3.2896 -3.2647 -3.2647 -3.1035 -3.1035 -3.0789 -3.0789 -3.0517 -3.0517 -3.0095 -3.0095 -2.9940 -2.9940 -2.9683 -2.9683 -2.9239 -2.9239 -2.8959 -2.8959 3.9182 3.9182 4.2737 4.2737 4.6264 4.6264 4.6983 4.6983 5.1444 5.1444 5.1874 5.1874 5.2325 5.2325 5.2674 5.2674 5.2850 5.2850 5.3041 5.3041 5.3593 5.3593 5.3901 5.3901 5.4434 5.4434 5.4748 5.4748 5.5125 5.5125 5.5400 5.5400 5.5537 5.5537 5.5755 5.5755 5.6123 5.6123 5.6272 5.6272 5.6689 5.6689 5.6849 5.6849 5.7119 5.7119 5.7306 5.7306 6.4257 6.4257 6.6386 6.6386 6.9298 6.9298 6.9635 6.9635 7.0336 7.0336 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 0.9998 0.9998 0.9979 0.9979 0.9671 0.9671 0.7959 0.7959 0.5867 0.5867 0.2224 0.2224 0.0188 0.0188 0.0063 0.0063 0.0003 0.0003 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 k = 0.2500 0.2569-0.0000 ( 52599 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0134 -16.0134 -16.0068 -16.0068 -15.9857 -15.9857 -15.9825 -15.9825 -15.7084 -15.7084 -15.7058 -15.7058 -15.6950 -15.6950 -15.6943 -15.6943 -4.8643 -4.8643 -4.8515 -4.8515 -4.8161 -4.8161 -4.7866 -4.7866 -4.5775 -4.5775 -4.5626 -4.5626 -4.5274 -4.5274 -4.4689 -4.4689 -3.5452 -3.5452 -3.5113 -3.5113 -3.4454 -3.4454 -3.4242 -3.4242 -3.4118 -3.4118 -3.3690 -3.3690 -3.3145 -3.3145 -3.2964 -3.2964 -3.1281 -3.1281 -3.0948 -3.0948 -3.0507 -3.0507 -3.0242 -3.0242 -2.9883 -2.9883 -2.9475 -2.9475 -2.9357 -2.9357 -2.8970 -2.8970 4.0520 4.0520 4.5620 4.5620 4.6865 4.6865 4.7100 4.7100 5.2191 5.2191 5.2463 5.2463 5.2848 5.2848 5.3212 5.3212 5.3788 5.3788 5.3999 5.3999 5.4166 5.4166 5.4373 5.4373 5.4764 5.4764 5.5077 5.5077 5.5178 5.5178 5.5470 5.5470 5.5845 5.5845 5.5956 5.5956 5.6147 5.6147 5.6499 5.6499 5.6646 5.6646 5.6762 5.6762 5.7084 5.7084 5.7201 5.7201 6.2635 6.2635 6.3416 6.3416 6.5594 6.5594 6.6885 6.6885 6.9468 6.9469 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 0.9999 0.9999 0.9976 0.9976 0.9766 0.9766 0.9521 0.9521 0.6994 0.6994 0.1286 0.1286 0.0612 0.0612 0.0158 0.0158 0.0012 0.0012 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2569 0.1885 ( 52617 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 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6.9852 6.9852 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 0.9998 0.9998 0.9985 0.9985 0.9549 0.9549 0.8524 0.8524 0.5633 0.5633 0.3437 0.3437 0.0363 0.0363 0.0165 0.0165 0.0027 0.0027 0.0006 0.0006 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4.4113 4.5410 4.5410 4.5410 4.5410 5.1893 5.1893 5.1893 5.1893 5.2272 5.2272 5.2272 5.2272 5.3061 5.3061 5.3061 5.3061 5.3791 5.3791 5.3791 5.3791 5.4817 5.4817 5.4817 5.4817 5.4961 5.4961 5.4961 5.4961 5.5773 5.5773 5.5773 5.5773 5.6055 5.6055 5.6055 5.6055 5.6818 5.6818 5.6818 5.6818 5.7404 5.7404 5.7404 5.7404 6.4862 6.4862 6.4862 6.4862 6.8972 6.8972 6.8972 6.8972 6.9508 6.9508 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 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-4.7726 -4.7726 -4.7723 -4.7723 -4.5698 -4.5698 -4.5671 -4.5671 -4.5298 -4.5298 -4.5266 -4.5266 -3.6002 -3.6002 -3.5971 -3.5971 -3.4545 -3.4545 -3.4438 -3.4438 -3.3068 -3.3068 -3.2993 -3.2993 -3.2698 -3.2698 -3.2677 -3.2677 -3.1267 -3.1267 -3.1209 -3.1209 -3.0372 -3.0372 -3.0324 -3.0324 -2.9670 -2.9670 -2.9423 -2.9423 -2.9206 -2.9206 -2.8987 -2.8987 4.4793 4.4793 4.4854 4.4854 4.5437 4.5437 4.5518 4.5518 5.1703 5.1703 5.1720 5.1720 5.2226 5.2226 5.2389 5.2389 5.2922 5.2922 5.3084 5.3084 5.3680 5.3680 5.3931 5.3931 5.4296 5.4296 5.4557 5.4557 5.5187 5.5187 5.5311 5.5311 5.5524 5.5524 5.5525 5.5525 5.5781 5.5781 5.6063 5.6063 5.6543 5.6543 5.6609 5.6609 5.7011 5.7011 5.7114 5.7114 6.1969 6.1969 6.1987 6.1987 7.1070 7.1070 7.1178 7.1178 7.3343 7.3348 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 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5.6240 5.6564 5.6564 5.6564 5.6564 5.6967 5.6967 5.6967 5.6967 6.2830 6.2830 6.2830 6.2830 6.4485 6.4485 6.4485 6.4485 7.2398 7.2399 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 0.9983 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-3.0467 -3.0467 -3.0403 -3.0403 -2.9615 -2.9615 -2.9581 -2.9581 -2.9142 -2.9142 -2.9111 -2.9111 4.6455 4.6455 4.6462 4.6462 4.6838 4.6838 4.6888 4.6888 5.2541 5.2541 5.2613 5.2613 5.2885 5.2885 5.3042 5.3042 5.3640 5.3640 5.3712 5.3712 5.3956 5.3956 5.4097 5.4097 5.4540 5.4540 5.4671 5.4671 5.5272 5.5272 5.5319 5.5319 5.5723 5.5723 5.5772 5.5772 5.6052 5.6052 5.6322 5.6322 5.6338 5.6338 5.6519 5.6519 5.6946 5.6946 5.7273 5.7273 6.1002 6.1002 6.1021 6.1021 6.4968 6.4968 6.5010 6.5010 7.3367 7.3384 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 0.9995 0.9995 0.9988 0.9988 0.9087 0.9087 0.8761 0.8761 0.2661 0.2661 0.2014 0.2014 0.0312 0.0312 0.0044 0.0044 0.0039 0.0039 0.0010 0.0010 0.0000 0.0000 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 0.2569-0.1885 ( 52647 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0146 -16.0146 -16.0100 -16.0100 -15.9863 -15.9863 -15.9841 -15.9841 -15.7091 -15.7091 -15.7068 -15.7068 -15.6911 -15.6911 -15.6909 -15.6909 -4.8623 -4.8623 -4.8526 -4.8526 -4.8189 -4.8189 -4.8012 -4.8012 -4.5654 -4.5654 -4.5473 -4.5473 -4.4918 -4.4918 -4.4511 -4.4511 -3.5378 -3.5378 -3.5167 -3.5167 -3.4589 -3.4589 -3.4347 -3.4347 -3.3940 -3.3940 -3.3723 -3.3723 -3.3179 -3.3179 -3.2934 -3.2934 -3.1366 -3.1366 -3.1105 -3.1105 -3.0586 -3.0586 -3.0090 -3.0090 -2.9898 -2.9898 -2.9722 -2.9722 -2.9200 -2.9200 -2.9010 -2.9010 3.9294 3.9294 4.3272 4.3272 4.5309 4.5309 4.6350 4.6350 5.2637 5.2637 5.2797 5.2797 5.3142 5.3142 5.3410 5.3410 5.3588 5.3588 5.3827 5.3827 5.4442 5.4442 5.4684 5.4684 5.5178 5.5178 5.5316 5.5316 5.5391 5.5391 5.5635 5.5635 5.5985 5.5985 5.6058 5.6058 5.6322 5.6322 5.6536 5.6536 5.6641 5.6641 5.6828 5.6828 5.7108 5.7108 5.7223 5.7223 6.2037 6.2037 6.2701 6.2701 6.4185 6.4185 6.7254 6.7254 6.8253 6.8253 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 0.9998 0.9998 0.9987 0.9987 0.9521 0.9521 0.8784 0.8784 0.8060 0.8060 0.4083 0.4083 0.0501 0.0501 0.0300 0.0300 0.0044 0.0044 0.0009 0.0009 0.0004 0.0004 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 k =-0.2500 0.2569-0.1885 ( 52617 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6552 -30.6552 -30.6552 -30.6552 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1836 -28.1836 -28.1836 -28.1836 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0118 -16.0118 -16.0085 -16.0085 -15.9849 -15.9849 -15.9833 -15.9833 -15.7076 -15.7076 -15.7062 -15.7062 -15.6951 -15.6951 -15.6947 -15.6947 -4.8612 -4.8612 -4.8548 -4.8548 -4.8096 -4.8096 -4.7943 -4.7943 -4.5727 -4.5727 -4.5592 -4.5592 -4.5176 -4.5176 -4.4853 -4.4853 -3.5517 -3.5517 -3.5220 -3.5220 -3.4488 -3.4488 -3.4244 -3.4244 -3.3821 -3.3821 -3.3604 -3.3604 -3.3174 -3.3174 -3.3003 -3.3003 -3.1232 -3.1232 -3.1030 -3.1030 -3.0716 -3.0716 -3.0349 -3.0349 -2.9703 -2.9703 -2.9490 -2.9490 -2.9226 -2.9226 -2.9038 -2.9038 4.1876 4.1876 4.4841 4.4841 4.6142 4.6142 4.6909 4.6909 5.2531 5.2531 5.2770 5.2770 5.3061 5.3061 5.3220 5.3220 5.3553 5.3553 5.3928 5.3928 5.4077 5.4077 5.4412 5.4412 5.4699 5.4699 5.5169 5.5169 5.5346 5.5346 5.5550 5.5550 5.5673 5.5673 5.6031 5.6031 5.6141 5.6141 5.6388 5.6388 5.6597 5.6597 5.6767 5.6767 5.6990 5.6990 5.7182 5.7182 6.2537 6.2537 6.3072 6.3072 6.4640 6.4640 6.5429 6.5429 6.9852 6.9852 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 0.9998 0.9998 0.9985 0.9985 0.9549 0.9549 0.8524 0.8524 0.5632 0.5632 0.3436 0.3436 0.0362 0.0362 0.0165 0.0165 0.0027 0.0027 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2569-0.1885 ( 52588 PWs) bands (ev): -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -54.8386 -30.6551 -30.6551 -30.6551 -30.6551 -30.6551 -30.6551 -30.6551 -30.6551 -28.1837 -28.1837 -28.1837 -28.1837 -28.1837 -28.1837 -28.1837 -28.1837 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -28.1435 -16.0079 -16.0079 -16.0079 -16.0079 -15.9831 -15.9831 -15.9831 -15.9831 -15.7030 -15.7030 -15.7030 -15.7030 -15.7017 -15.7017 -15.7017 -15.7017 -4.8584 -4.8584 -4.8573 -4.8573 -4.7943 -4.7943 -4.7928 -4.7928 -4.5654 -4.5654 -4.5648 -4.5648 -4.5428 -4.5428 -4.5423 -4.5423 -3.5443 -3.5443 -3.5426 -3.5426 -3.4333 -3.4333 -3.4252 -3.4252 -3.3683 -3.3683 -3.3581 -3.3581 -3.3132 -3.3132 -3.3106 -3.3106 -3.1149 -3.1149 -3.1057 -3.1057 -3.0467 -3.0467 -3.0403 -3.0403 -2.9616 -2.9616 -2.9580 -2.9580 -2.9142 -2.9142 -2.9111 -2.9111 4.6455 4.6455 4.6462 4.6462 4.6838 4.6838 4.6888 4.6888 5.2541 5.2541 5.2613 5.2613 5.2885 5.2885 5.3042 5.3042 5.3640 5.3640 5.3712 5.3712 5.3956 5.3956 5.4096 5.4096 5.4540 5.4540 5.4671 5.4671 5.5272 5.5272 5.5318 5.5318 5.5723 5.5723 5.5772 5.5772 5.6052 5.6052 5.6322 5.6322 5.6338 5.6338 5.6519 5.6519 5.6946 5.6946 5.7273 5.7273 6.1002 6.1002 6.1021 6.1021 6.4968 6.4968 6.5010 6.5010 7.3373 7.3382 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 0.9995 0.9995 0.9988 0.9988 0.9086 0.9086 0.8762 0.8762 0.2662 0.2662 0.2013 0.2013 0.0312 0.0312 0.0044 0.0044 0.0039 0.0039 0.0010 0.0010 0.0000 0.0000 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 5.5585 ev ! total energy = -871.74740573 Ry Harris-Foulkes estimate = -871.74740574 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -409.75107683 Ry hartree contribution = 227.50980926 Ry xc contribution = -126.70329899 Ry ewald contribution = -562.79886750 Ry smearing contrib. (-TS) = -0.00397168 Ry convergence has been achieved in 23 iterations Writing output data file Cs2Mo.save init_run : 9.39s CPU 9.73s WALL ( 1 calls) electrons : 670.36s CPU 687.21s WALL ( 1 calls) Called by init_run: wfcinit : 8.14s CPU 8.40s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 572.49s CPU 586.18s WALL ( 23 calls) sum_band : 78.31s CPU 80.04s WALL ( 23 calls) v_of_rho : 0.34s CPU 0.33s WALL ( 24 calls) v_h : 0.04s CPU 0.03s WALL ( 24 calls) v_xc : 0.30s CPU 0.30s WALL ( 24 calls) newd : 19.48s CPU 20.87s WALL ( 24 calls) mix_rho : 0.35s CPU 0.37s WALL ( 23 calls) Called by c_bands: init_us_2 : 3.68s CPU 3.66s WALL ( 705 calls) cegterg : 497.44s CPU 510.87s WALL ( 345 calls) Called by sum_band: sum_band:bec : 1.97s CPU 1.97s WALL ( 345 calls) addusdens : 1.58s CPU 2.79s WALL ( 23 calls) Called by *egterg: h_psi : 343.51s CPU 346.75s WALL ( 1453 calls) s_psi : 33.61s CPU 33.54s WALL ( 1453 calls) g_psi : 0.79s CPU 0.89s WALL ( 1093 calls) cdiaghg : 51.20s CPU 51.36s WALL ( 1438 calls) cegterg:over : 26.19s CPU 26.16s WALL ( 1093 calls) cegterg:upda : 23.92s CPU 23.90s WALL ( 1093 calls) cegterg:last : 10.16s CPU 10.10s WALL ( 345 calls) cdiaghg:chol : 2.54s CPU 2.51s WALL ( 1438 calls) cdiaghg:inve : 1.98s CPU 1.97s WALL ( 1438 calls) cdiaghg:para : 3.82s CPU 3.88s WALL ( 2876 calls) Called by h_psi: h_psi:vloc : 250.18s CPU 252.61s WALL ( 1453 calls) h_psi:vnl : 90.75s CPU 91.50s WALL ( 1453 calls) add_vuspsi : 49.53s CPU 50.14s WALL ( 1453 calls) General routines calbec : 58.28s CPU 58.41s WALL ( 1798 calls) fft : 0.58s CPU 0.60s WALL ( 452 calls) fftw : 289.53s CPU 292.35s WALL ( 615852 calls) Parallel routines fft_scatter : 142.78s CPU 144.24s WALL ( 616304 calls) PWSCF : 11m39.00s CPU 12m 0.96s WALL This run was terminated on: 12:54:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=