Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:45:26 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 33 28 8 1091 852 144 Max 34 29 9 1094 872 150 Sum 2383 2029 619 78683 61949 10579 bravais-lattice index = 14 lattice parameter (alat) = 12.5933 a.u. unit-cell volume = 1519.1942 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 12.593319 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.275838 celldm(5)= -0.275838 celldm(6)= -0.448325 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448325 0.893871 0.000000 ) a(3) = ( -0.275838 -0.446935 0.850977 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501555 0.587560 ) b(2) = ( 0.000000 1.118730 0.587560 ) b(3) = ( 0.000000 0.000000 1.175119 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.7241625 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4469353 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.7241625 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4469353 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2937798), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5875597), wk = 0.0156250 k( 4) = ( 0.0000000 0.2796825 0.1468899), wk = 0.0625000 k( 5) = ( 0.0000000 0.2796825 0.4406698), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5593650 -0.2937798), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5593650 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1253886 0.1468899), wk = 0.0625000 k( 9) = ( 0.2500000 0.1253886 0.4406698), wk = 0.0625000 k( 10) = ( 0.2500000 0.4050712 0.2937798), wk = 0.0625000 k( 11) = ( 0.2500000 0.4050712 0.5875597), wk = 0.0312500 k( 12) = ( 0.2500000 0.4050712 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4339764 -0.1468899), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4339764 -0.7344496), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1542939 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1542939 0.2937798), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1542939 -0.5875597), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2507773 -0.2937798), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2507773 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0289052 -0.1468899), wk = 0.0625000 k( 21) = ( -0.5000000 0.0289052 -0.7344496), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8101423 -0.5875597), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8101423 -0.2937798), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8101423 -1.1751194), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 78683 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 61949 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 216, 92) NL pseudopotentials 0.32 Mb ( 108, 192) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1092) G-vector shells 0.00 Mb ( 524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 216, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 75.99177, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.4 total cpu time spent up to now is 18.4 secs total energy = -549.21069027 Ry Harris-Foulkes estimate = -549.41441904 Ry estimated scf accuracy < 0.28347910 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 4.1 total cpu time spent up to now is 27.6 secs total energy = -549.28163879 Ry Harris-Foulkes estimate = -549.38722568 Ry estimated scf accuracy < 0.19092657 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -549.32048452 Ry Harris-Foulkes estimate = -549.32670434 Ry estimated scf accuracy < 0.01708659 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 4.5 total cpu time spent up to now is 44.4 secs total energy = -549.22989425 Ry Harris-Foulkes estimate = -549.40136089 Ry estimated scf accuracy < 10.64080234 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 3.7 total cpu time spent up to now is 53.0 secs total energy = -549.31995673 Ry Harris-Foulkes estimate = -549.33124860 Ry estimated scf accuracy < 0.37134973 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.8 total cpu time spent up to now is 60.1 secs total energy = -549.32614379 Ry Harris-Foulkes estimate = -549.32708644 Ry estimated scf accuracy < 0.02054038 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 66.2 secs total energy = -549.32657630 Ry Harris-Foulkes estimate = -549.32658379 Ry estimated scf accuracy < 0.00038664 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 2.4 total cpu time spent up to now is 72.7 secs total energy = -549.32653765 Ry Harris-Foulkes estimate = -549.32664778 Ry estimated scf accuracy < 0.00398376 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 78.9 secs total energy = -549.32659346 Ry Harris-Foulkes estimate = -549.32659424 Ry estimated scf accuracy < 0.00000799 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 85.0 secs total energy = -549.32659395 Ry Harris-Foulkes estimate = -549.32659404 Ry estimated scf accuracy < 0.00000219 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 91.0 secs total energy = -549.32659401 Ry Harris-Foulkes estimate = -549.32659404 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.5 secs total energy = -549.32659403 Ry Harris-Foulkes estimate = -549.32659404 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 103.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7779 PWs) bands (ev): -6.0614 -6.0614 -5.9117 -5.9117 -5.7376 -5.7376 -5.6938 -5.6938 -5.2506 -5.2506 -4.8988 -4.8988 -4.8180 -4.8180 -4.6886 -4.6886 -4.6661 -4.6661 -4.4877 -4.4877 -4.4566 -4.4566 -4.2128 -4.2128 -3.2221 -3.2221 -3.0444 -3.0444 -3.0441 -3.0441 -2.7759 -2.7759 -2.7556 -2.7556 -2.6565 -2.6565 -2.5764 -2.5764 -2.4269 -2.4269 -2.3786 -2.3786 -2.3743 -2.3743 -2.3464 -2.3464 -2.2864 -2.2864 1.3187 1.3187 1.3700 1.3700 2.5673 2.5673 3.2222 3.2222 3.3272 3.3272 3.6940 3.6940 3.7811 3.7811 3.8485 3.8485 3.9513 3.9513 4.3498 4.3498 5.8551 5.8551 6.3759 6.3759 6.4084 6.4084 6.5279 6.5279 8.5531 8.5531 9.1593 9.1593 10.3867 10.3867 11.0817 11.0817 11.8997 11.8997 12.1147 12.1147 12.2692 12.2692 12.5116 12.5116 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 0.0000 0.0000 0.0000 0.0000 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 0.2938 ( 7739 PWs) bands (ev): -6.0002 -6.0002 -5.8869 -5.8869 -5.7242 -5.7242 -5.6778 -5.6778 -5.2297 -5.2297 -4.8887 -4.8887 -4.8109 -4.8109 -4.6888 -4.6888 -4.6621 -4.6621 -4.5668 -4.5668 -4.4685 -4.4685 -4.2520 -4.2520 -3.2131 -3.2131 -3.0482 -3.0482 -3.0435 -3.0435 -2.8010 -2.8010 -2.7840 -2.7840 -2.6813 -2.6813 -2.5763 -2.5763 -2.4552 -2.4552 -2.4225 -2.4225 -2.3657 -2.3657 -2.3549 -2.3549 -2.3192 -2.3192 1.1551 1.1551 1.1964 1.1964 2.0688 2.0688 2.7234 2.7234 3.4578 3.4578 3.8928 3.8928 4.3875 4.3875 4.6988 4.6988 4.8184 4.8184 4.9050 4.9050 5.5932 5.5932 6.1564 6.1564 6.5941 6.5941 6.7137 6.7137 8.3614 8.3614 8.7731 8.7731 9.6889 9.6889 10.9569 10.9569 11.1979 11.1979 11.3013 11.3013 12.1471 12.1471 12.2577 12.2580 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5876 ( 7754 PWs) bands (ev): -5.9431 -5.9431 -5.8596 -5.8596 -5.7125 -5.7125 -5.6493 -5.6493 -5.1902 -5.1902 -4.8938 -4.8938 -4.8077 -4.8077 -4.6888 -4.6888 -4.6517 -4.6517 -4.6323 -4.6323 -4.5010 -4.5010 -4.3038 -4.3038 -3.1991 -3.1991 -3.0516 -3.0516 -3.0457 -3.0457 -2.8660 -2.8660 -2.8186 -2.8186 -2.6626 -2.6626 -2.5764 -2.5764 -2.4949 -2.4949 -2.4284 -2.4284 -2.3875 -2.3875 -2.3621 -2.3621 -2.3453 -2.3453 0.9937 0.9937 1.3881 1.3881 1.4137 1.4137 2.4660 2.4660 3.7794 3.7794 4.1266 4.1266 4.7571 4.7571 5.3879 5.3879 5.5653 5.5653 5.6081 5.6081 5.8615 5.8615 6.0899 6.0899 6.1512 6.1512 6.7776 6.7776 8.2383 8.2383 8.6785 8.6785 9.0623 9.0623 9.8715 9.8715 10.2157 10.2157 10.7311 10.7311 11.7652 11.7652 12.3631 12.3632 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 0.0000 0.0000 0.0000 0.0000 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 0.2797 0.1469 ( 7751 PWs) bands (ev): -5.9786 -5.9786 -5.8946 -5.8946 -5.6859 -5.6859 -5.6593 -5.6593 -5.2588 -5.2588 -4.8821 -4.8821 -4.8230 -4.8230 -4.6751 -4.6751 -4.6680 -4.6680 -4.5592 -4.5592 -4.5087 -4.5087 -4.2737 -4.2737 -3.1913 -3.1913 -3.0527 -3.0527 -3.0377 -3.0377 -2.8612 -2.8612 -2.7474 -2.7474 -2.7074 -2.7074 -2.5494 -2.5494 -2.4398 -2.4398 -2.4190 -2.4190 -2.3899 -2.3899 -2.3562 -2.3562 -2.3377 -2.3377 1.1036 1.1036 1.3073 1.3073 2.1491 2.1491 2.3252 2.3252 3.6357 3.6357 3.8064 3.8064 4.3098 4.3098 4.7112 4.7112 4.7963 4.7963 5.5882 5.5882 5.6939 5.6939 6.1416 6.1416 6.2990 6.2990 6.6060 6.6060 8.4882 8.4882 8.8319 8.8319 9.9191 9.9191 10.8792 10.8792 10.9979 10.9979 11.4552 11.4552 11.6525 11.6525 12.2252 12.2253 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 0.0000 0.0000 0.0000 0.0000 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 0.2797 0.4407 ( 7757 PWs) bands (ev): -5.9411 -5.9411 -5.8573 -5.8573 -5.6920 -5.6920 -5.5818 -5.5818 -5.2542 -5.2542 -4.8966 -4.8966 -4.7872 -4.7872 -4.6779 -4.6779 -4.6525 -4.6525 -4.6031 -4.6031 -4.5554 -4.5554 -4.3413 -4.3413 -3.1856 -3.1856 -3.0527 -3.0527 -3.0312 -3.0312 -2.8892 -2.8892 -2.8079 -2.8079 -2.7040 -2.7040 -2.5476 -2.5476 -2.4814 -2.4814 -2.4258 -2.4258 -2.4025 -2.4025 -2.3837 -2.3837 -2.3630 -2.3630 1.0296 1.0296 1.2119 1.2119 1.5955 1.5955 2.2436 2.2436 4.0032 4.0032 4.6761 4.6761 4.7169 4.7169 5.0225 5.0225 5.4331 5.4331 5.6294 5.6294 5.8093 5.8093 5.9294 5.9294 6.2847 6.2847 6.6704 6.6704 7.9729 7.9729 9.0710 9.0710 9.4155 9.4155 10.2914 10.2914 10.5803 10.5803 11.2154 11.2154 11.5715 11.5715 11.8185 11.8186 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5594-0.2938 ( 7740 PWs) bands (ev): -5.9003 -5.9003 -5.9002 -5.9002 -5.5981 -5.5981 -5.5981 -5.5981 -5.1345 -5.1345 -5.1345 -5.1345 -4.7121 -4.7121 -4.7121 -4.7121 -4.6248 -4.6248 -4.6248 -4.6248 -4.4556 -4.4556 -4.4555 -4.4555 -3.1165 -3.1165 -3.1165 -3.1165 -2.9887 -2.9887 -2.9887 -2.9887 -2.7458 -2.7458 -2.7458 -2.7458 -2.4757 -2.4757 -2.4757 -2.4757 -2.4428 -2.4428 -2.4428 -2.4428 -2.3798 -2.3798 -2.3798 -2.3798 1.1793 1.1793 1.1793 1.1793 1.7611 1.7611 1.7611 1.7611 4.2579 4.2579 4.2579 4.2579 5.0834 5.0834 5.0834 5.0834 5.5637 5.5637 5.5637 5.5637 6.0185 6.0185 6.0185 6.0185 6.3672 6.3672 6.3673 6.3673 8.4666 8.4666 8.4666 8.4666 10.0408 10.0408 10.0408 10.0408 10.7361 10.7361 10.7361 10.7361 11.7177 11.7177 11.7177 11.7177 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5594 0.0000 ( 7748 PWs) bands (ev): -5.9062 -5.9062 -5.8922 -5.8922 -5.6340 -5.6340 -5.5658 -5.5658 -5.1518 -5.1518 -5.1125 -5.1125 -4.7229 -4.7229 -4.6981 -4.6981 -4.6396 -4.6396 -4.6121 -4.6121 -4.4891 -4.4891 -4.4243 -4.4243 -3.1186 -3.1186 -3.1152 -3.1152 -2.9999 -2.9999 -2.9714 -2.9714 -2.7564 -2.7564 -2.7422 -2.7422 -2.4829 -2.4829 -2.4673 -2.4673 -2.4527 -2.4527 -2.4240 -2.4240 -2.4059 -2.4059 -2.3687 -2.3687 1.0578 1.0578 1.3503 1.3503 1.6242 1.6242 1.9009 1.9009 4.0458 4.0458 4.3184 4.3184 4.9980 4.9980 5.2345 5.2345 5.4838 5.4838 5.6660 5.6660 5.9466 5.9466 6.1665 6.1665 6.2391 6.2391 6.5302 6.5302 8.0049 8.0049 8.7184 8.7184 9.9044 9.9044 10.4537 10.4537 10.7099 10.7099 11.0992 11.0992 11.4366 11.4366 11.6350 11.6351 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 0.0000 0.0000 0.0000 0.0000 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 0.1254 0.1469 ( 7751 PWs) bands (ev): -5.9786 -5.9786 -5.8946 -5.8946 -5.6859 -5.6859 -5.6593 -5.6593 -5.2588 -5.2588 -4.8821 -4.8821 -4.8230 -4.8230 -4.6751 -4.6751 -4.6680 -4.6680 -4.5592 -4.5592 -4.5087 -4.5087 -4.2737 -4.2737 -3.1913 -3.1913 -3.0527 -3.0527 -3.0377 -3.0377 -2.8612 -2.8612 -2.7474 -2.7474 -2.7074 -2.7074 -2.5494 -2.5494 -2.4398 -2.4398 -2.4190 -2.4190 -2.3899 -2.3899 -2.3562 -2.3562 -2.3377 -2.3377 1.1036 1.1036 1.3073 1.3073 2.1491 2.1491 2.3252 2.3252 3.6357 3.6357 3.8064 3.8064 4.3098 4.3098 4.7112 4.7112 4.7963 4.7963 5.5882 5.5882 5.6939 5.6939 6.1416 6.1416 6.2990 6.2990 6.6060 6.6060 8.4882 8.4882 8.8319 8.8319 9.9191 9.9191 10.8792 10.8792 10.9979 10.9979 11.4552 11.4552 11.6525 11.6525 12.2252 12.2252 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 0.0000 0.0000 0.0000 0.0000 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 0.1254 0.4407 ( 7757 PWs) bands (ev): -5.9411 -5.9411 -5.8573 -5.8573 -5.6920 -5.6920 -5.5818 -5.5818 -5.2542 -5.2542 -4.8966 -4.8966 -4.7872 -4.7872 -4.6779 -4.6779 -4.6525 -4.6525 -4.6031 -4.6031 -4.5554 -4.5554 -4.3413 -4.3413 -3.1856 -3.1856 -3.0527 -3.0527 -3.0312 -3.0312 -2.8892 -2.8892 -2.8079 -2.8079 -2.7040 -2.7040 -2.5476 -2.5476 -2.4814 -2.4814 -2.4258 -2.4258 -2.4025 -2.4025 -2.3837 -2.3837 -2.3630 -2.3630 1.0296 1.0296 1.2119 1.2119 1.5955 1.5955 2.2436 2.2436 4.0032 4.0032 4.6761 4.6761 4.7169 4.7169 5.0225 5.0225 5.4331 5.4331 5.6294 5.6294 5.8093 5.8093 5.9294 5.9294 6.2847 6.2847 6.6704 6.6704 7.9729 7.9729 9.0710 9.0710 9.4155 9.4155 10.2914 10.2914 10.5803 10.5803 11.2154 11.2154 11.5715 11.5715 11.8185 11.8185 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 0.0000 0.0000 0.0000 0.0000 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 0.4051 0.2938 ( 7748 PWs) bands (ev): -5.9062 -5.9062 -5.8922 -5.8922 -5.6340 -5.6340 -5.5658 -5.5658 -5.1518 -5.1518 -5.1125 -5.1125 -4.7229 -4.7229 -4.6981 -4.6981 -4.6396 -4.6396 -4.6121 -4.6121 -4.4891 -4.4891 -4.4243 -4.4243 -3.1186 -3.1186 -3.1152 -3.1152 -2.9999 -2.9999 -2.9714 -2.9714 -2.7564 -2.7564 -2.7422 -2.7422 -2.4829 -2.4829 -2.4673 -2.4673 -2.4527 -2.4527 -2.4240 -2.4240 -2.4059 -2.4059 -2.3687 -2.3687 1.0578 1.0578 1.3503 1.3503 1.6242 1.6242 1.9009 1.9009 4.0458 4.0458 4.3184 4.3184 4.9980 4.9980 5.2346 5.2346 5.4838 5.4838 5.6660 5.6660 5.9466 5.9466 6.1665 6.1665 6.2391 6.2391 6.5302 6.5302 8.0049 8.0049 8.7184 8.7184 9.9044 9.9044 10.4537 10.4537 10.7099 10.7099 11.0992 11.0992 11.4366 11.4366 11.6350 11.6351 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 0.0000 0.0000 0.0000 0.0000 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 0.4051 0.5876 ( 7760 PWs) bands (ev): -5.8962 -5.8962 -5.8961 -5.8961 -5.5982 -5.5982 -5.5982 -5.5982 -5.1335 -5.1335 -5.1335 -5.1335 -4.6893 -4.6893 -4.6892 -4.6892 -4.6102 -4.6102 -4.6102 -4.6102 -4.5003 -4.5003 -4.5003 -4.5003 -3.1168 -3.1168 -3.1168 -3.1168 -2.9800 -2.9800 -2.9800 -2.9800 -2.7496 -2.7496 -2.7496 -2.7496 -2.4791 -2.4791 -2.4791 -2.4791 -2.4386 -2.4386 -2.4386 -2.4386 -2.4019 -2.4019 -2.4019 -2.4019 1.2191 1.2191 1.2191 1.2191 1.7323 1.7323 1.7323 1.7323 4.7322 4.7322 4.7322 4.7322 4.9210 4.9210 4.9211 4.9211 5.3298 5.3298 5.3299 5.3299 5.7572 5.7572 5.7572 5.7572 6.4345 6.4345 6.4345 6.4345 8.2892 8.2892 8.2893 8.2893 10.5473 10.5473 10.5473 10.5473 11.3536 11.3536 11.3536 11.3536 11.7010 11.7010 11.7011 11.7011 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 0.0000 0.0000 0.0000 0.0000 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 0.4051-0.0000 ( 7750 PWs) bands (ev): -5.9120 -5.9120 -5.8886 -5.8886 -5.6720 -5.6720 -5.5380 -5.5380 -5.1664 -5.1664 -5.0853 -5.0853 -4.7539 -4.7539 -4.7050 -4.7050 -4.6506 -4.6506 -4.6224 -4.6224 -4.4764 -4.4764 -4.3675 -4.3675 -3.1205 -3.1205 -3.1152 -3.1152 -3.0128 -3.0128 -2.9576 -2.9576 -2.7678 -2.7678 -2.7434 -2.7434 -2.4862 -2.4862 -2.4606 -2.4606 -2.4474 -2.4474 -2.4290 -2.4290 -2.3984 -2.3984 -2.3515 -2.3515 0.9264 0.9264 1.4966 1.4966 1.5419 1.5419 2.1773 2.1773 3.6289 3.6289 3.7329 3.7329 5.1703 5.1703 5.5093 5.5093 5.5980 5.5980 5.6598 5.6598 6.1047 6.1047 6.2662 6.2662 6.5139 6.5139 6.6719 6.6719 7.9766 7.9766 8.7849 8.7849 9.2364 9.2364 9.9290 9.9290 10.7979 10.7979 11.3915 11.3915 11.6546 11.6546 11.7527 11.7527 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4340-0.1469 ( 7757 PWs) bands (ev): -5.9412 -5.9412 -5.8573 -5.8573 -5.6920 -5.6920 -5.5818 -5.5818 -5.2542 -5.2542 -4.8967 -4.8967 -4.7872 -4.7872 -4.6779 -4.6779 -4.6525 -4.6525 -4.6031 -4.6031 -4.5554 -4.5554 -4.3413 -4.3413 -3.1856 -3.1856 -3.0527 -3.0527 -3.0312 -3.0312 -2.8892 -2.8892 -2.8079 -2.8079 -2.7040 -2.7040 -2.5476 -2.5476 -2.4814 -2.4814 -2.4258 -2.4258 -2.4025 -2.4025 -2.3837 -2.3837 -2.3630 -2.3630 1.0296 1.0296 1.2119 1.2119 1.5955 1.5955 2.2436 2.2436 4.0032 4.0032 4.6761 4.6761 4.7169 4.7169 5.0225 5.0225 5.4331 5.4331 5.6294 5.6294 5.8093 5.8093 5.9294 5.9294 6.2847 6.2847 6.6704 6.6704 7.9729 7.9729 9.0710 9.0710 9.4155 9.4155 10.2914 10.2914 10.5803 10.5803 11.2154 11.2154 11.5715 11.5715 11.8185 11.8186 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4340-0.7344 ( 7717 PWs) bands (ev): -5.9279 -5.9279 -5.8359 -5.8359 -5.6630 -5.6630 -5.5131 -5.5131 -5.2506 -5.2506 -4.9049 -4.9049 -4.7842 -4.7842 -4.6951 -4.6951 -4.6369 -4.6369 -4.6240 -4.6240 -4.5629 -4.5629 -4.3989 -4.3989 -3.1829 -3.1829 -3.0542 -3.0542 -3.0253 -3.0253 -2.9165 -2.9165 -2.8019 -2.8019 -2.7822 -2.7822 -2.5410 -2.5410 -2.5065 -2.5065 -2.4334 -2.4334 -2.4138 -2.4138 -2.4004 -2.4004 -2.3626 -2.3626 0.9085 0.9085 0.9914 0.9914 1.1678 1.1678 2.6519 2.6519 4.4217 4.4217 4.7319 4.7319 5.0003 5.0003 5.3098 5.3098 5.6398 5.6398 5.8353 5.8353 5.9414 5.9414 6.1486 6.1486 6.3304 6.3304 7.0149 7.0149 8.3508 8.3508 8.7945 8.7945 9.1014 9.1014 9.5308 9.5308 9.7557 9.7557 10.9963 10.9963 11.2690 11.2690 11.6633 11.6634 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1543 0.0000 ( 7739 PWs) bands (ev): -6.0002 -6.0002 -5.8869 -5.8869 -5.7242 -5.7242 -5.6778 -5.6778 -5.2297 -5.2297 -4.8887 -4.8887 -4.8109 -4.8109 -4.6888 -4.6888 -4.6621 -4.6621 -4.5668 -4.5668 -4.4685 -4.4685 -4.2520 -4.2520 -3.2131 -3.2131 -3.0482 -3.0482 -3.0435 -3.0435 -2.8010 -2.8010 -2.7840 -2.7840 -2.6813 -2.6813 -2.5763 -2.5763 -2.4552 -2.4552 -2.4225 -2.4225 -2.3657 -2.3657 -2.3549 -2.3549 -2.3192 -2.3192 1.1551 1.1551 1.1964 1.1964 2.0688 2.0688 2.7234 2.7234 3.4578 3.4578 3.8928 3.8928 4.3874 4.3874 4.6988 4.6988 4.8184 4.8184 4.9050 4.9050 5.5932 5.5932 6.1564 6.1564 6.5941 6.5941 6.7137 6.7137 8.3614 8.3614 8.7731 8.7731 9.6889 9.6889 10.9570 10.9570 11.1979 11.1979 11.3013 11.3013 12.1471 12.1471 12.2577 12.2580 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1543 0.2938 ( 7758 PWs) bands (ev): -5.9723 -5.9723 -5.8363 -5.8363 -5.7041 -5.7041 -5.6682 -5.6682 -5.2064 -5.2064 -4.8811 -4.8811 -4.8016 -4.8016 -4.6890 -4.6890 -4.6576 -4.6576 -4.5960 -4.5960 -4.5173 -4.5173 -4.2917 -4.2917 -3.2040 -3.2040 -3.0510 -3.0510 -3.0455 -3.0455 -2.8157 -2.8157 -2.7701 -2.7701 -2.7617 -2.7617 -2.5760 -2.5760 -2.4867 -2.4867 -2.4251 -2.4251 -2.3846 -2.3846 -2.3630 -2.3630 -2.3411 -2.3411 0.8870 0.8870 1.0362 1.0362 1.6634 1.6634 3.1114 3.1114 3.5799 3.5799 4.2304 4.2304 4.6138 4.6138 5.0741 5.0741 5.3818 5.3818 5.4698 5.4698 5.8369 5.8369 5.9652 5.9652 6.2274 6.2274 6.7992 6.7992 8.4757 8.4757 8.6297 8.6297 9.0953 9.0953 10.8103 10.8103 10.8939 10.8939 11.0012 11.0012 11.4581 11.4581 11.7572 11.7572 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1543-0.5876 ( 7738 PWs) bands (ev): -5.9484 -5.9484 -5.7879 -5.7879 -5.6852 -5.6852 -5.6449 -5.6449 -5.1632 -5.1632 -4.8940 -4.8940 -4.7888 -4.7888 -4.6891 -4.6891 -4.6410 -4.6410 -4.6303 -4.6303 -4.5648 -4.5648 -4.3524 -4.3524 -3.1905 -3.1905 -3.0543 -3.0543 -3.0490 -3.0490 -2.8558 -2.8558 -2.8312 -2.8312 -2.7440 -2.7440 -2.5756 -2.5756 -2.5171 -2.5171 -2.4270 -2.4270 -2.4043 -2.4043 -2.3750 -2.3750 -2.3568 -2.3568 0.7024 0.7024 1.0614 1.0614 1.1952 1.1952 3.1594 3.1594 3.9563 3.9563 4.9413 4.9413 5.0342 5.0342 5.1946 5.1946 5.4946 5.4946 5.8303 5.8303 5.9870 5.9870 6.0308 6.0308 6.1633 6.1633 7.0951 7.0951 8.0312 8.0312 8.4686 8.4686 9.3041 9.3041 9.9184 9.9184 10.1299 10.1299 10.4454 10.4454 11.2088 11.2088 11.7276 11.7277 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2508-0.2938 ( 7740 PWs) bands (ev): -5.9003 -5.9003 -5.9002 -5.9002 -5.5981 -5.5981 -5.5981 -5.5981 -5.1345 -5.1345 -5.1345 -5.1345 -4.7121 -4.7121 -4.7121 -4.7121 -4.6248 -4.6248 -4.6248 -4.6248 -4.4556 -4.4556 -4.4555 -4.4555 -3.1165 -3.1165 -3.1165 -3.1165 -2.9887 -2.9887 -2.9887 -2.9887 -2.7458 -2.7458 -2.7458 -2.7458 -2.4757 -2.4757 -2.4757 -2.4757 -2.4428 -2.4428 -2.4428 -2.4428 -2.3798 -2.3798 -2.3798 -2.3798 1.1793 1.1793 1.1793 1.1793 1.7611 1.7611 1.7611 1.7611 4.2579 4.2579 4.2579 4.2579 5.0834 5.0834 5.0834 5.0834 5.5637 5.5637 5.5637 5.5637 6.0185 6.0185 6.0185 6.0185 6.3672 6.3672 6.3673 6.3673 8.4666 8.4666 8.4666 8.4666 10.0408 10.0408 10.0408 10.0408 10.7361 10.7361 10.7361 10.7361 11.7177 11.7177 11.7177 11.7177 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2508 0.0000 ( 7748 PWs) bands (ev): -5.9062 -5.9062 -5.8922 -5.8922 -5.6340 -5.6340 -5.5658 -5.5658 -5.1518 -5.1518 -5.1125 -5.1125 -4.7229 -4.7229 -4.6981 -4.6981 -4.6396 -4.6396 -4.6121 -4.6121 -4.4891 -4.4891 -4.4243 -4.4243 -3.1186 -3.1186 -3.1152 -3.1152 -2.9999 -2.9999 -2.9714 -2.9714 -2.7564 -2.7564 -2.7422 -2.7422 -2.4829 -2.4829 -2.4673 -2.4673 -2.4527 -2.4527 -2.4240 -2.4240 -2.4059 -2.4059 -2.3687 -2.3687 1.0578 1.0578 1.3503 1.3503 1.6242 1.6242 1.9009 1.9009 4.0458 4.0458 4.3184 4.3184 4.9980 4.9980 5.2345 5.2345 5.4838 5.4838 5.6660 5.6660 5.9466 5.9466 6.1665 6.1665 6.2391 6.2391 6.5302 6.5302 8.0049 8.0049 8.7184 8.7184 9.9044 9.9044 10.4537 10.4537 10.7099 10.7099 11.0992 11.0992 11.4366 11.4366 11.6350 11.6351 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 0.0000 0.0000 0.0000 0.0000 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 0.0289-0.1469 ( 7757 PWs) bands (ev): -5.9412 -5.9412 -5.8573 -5.8573 -5.6920 -5.6920 -5.5818 -5.5818 -5.2542 -5.2542 -4.8967 -4.8967 -4.7872 -4.7872 -4.6779 -4.6779 -4.6525 -4.6525 -4.6031 -4.6031 -4.5554 -4.5554 -4.3413 -4.3413 -3.1856 -3.1856 -3.0527 -3.0527 -3.0312 -3.0312 -2.8892 -2.8892 -2.8079 -2.8079 -2.7040 -2.7040 -2.5476 -2.5476 -2.4814 -2.4814 -2.4258 -2.4258 -2.4025 -2.4025 -2.3837 -2.3837 -2.3630 -2.3630 1.0296 1.0296 1.2119 1.2119 1.5955 1.5955 2.2436 2.2436 4.0032 4.0032 4.6761 4.6761 4.7169 4.7169 5.0225 5.0225 5.4331 5.4331 5.6294 5.6294 5.8093 5.8093 5.9294 5.9294 6.2847 6.2847 6.6704 6.6704 7.9729 7.9729 9.0710 9.0710 9.4155 9.4155 10.2914 10.2914 10.5803 10.5803 11.2154 11.2154 11.5715 11.5715 11.8185 11.8185 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 0.0000 0.0000 0.0000 0.0000 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 0.0289-0.7344 ( 7717 PWs) bands (ev): -5.9279 -5.9279 -5.8359 -5.8359 -5.6630 -5.6630 -5.5131 -5.5131 -5.2506 -5.2506 -4.9049 -4.9049 -4.7842 -4.7842 -4.6951 -4.6951 -4.6369 -4.6369 -4.6240 -4.6240 -4.5629 -4.5629 -4.3989 -4.3989 -3.1829 -3.1829 -3.0542 -3.0542 -3.0253 -3.0253 -2.9165 -2.9165 -2.8019 -2.8019 -2.7822 -2.7822 -2.5410 -2.5410 -2.5065 -2.5065 -2.4334 -2.4334 -2.4138 -2.4138 -2.4004 -2.4004 -2.3626 -2.3626 0.9085 0.9085 0.9914 0.9914 1.1678 1.1678 2.6519 2.6519 4.4217 4.4217 4.7319 4.7319 5.0003 5.0003 5.3098 5.3098 5.6398 5.6398 5.8353 5.8353 5.9414 5.9414 6.1486 6.1486 6.3304 6.3304 7.0149 7.0149 8.3508 8.3508 8.7945 8.7945 9.1014 9.1014 9.5308 9.5308 9.7557 9.7557 10.9963 10.9963 11.2690 11.2690 11.6633 11.6633 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8101-0.5876 ( 7754 PWs) bands (ev): -5.9432 -5.9432 -5.8596 -5.8596 -5.7125 -5.7125 -5.6494 -5.6494 -5.1902 -5.1902 -4.8938 -4.8938 -4.8077 -4.8077 -4.6888 -4.6888 -4.6517 -4.6517 -4.6323 -4.6323 -4.5010 -4.5010 -4.3038 -4.3038 -3.1991 -3.1991 -3.0516 -3.0516 -3.0457 -3.0457 -2.8660 -2.8660 -2.8186 -2.8186 -2.6626 -2.6626 -2.5764 -2.5764 -2.4949 -2.4949 -2.4284 -2.4284 -2.3875 -2.3875 -2.3621 -2.3621 -2.3453 -2.3453 0.9937 0.9937 1.3881 1.3881 1.4138 1.4138 2.4660 2.4660 3.7794 3.7794 4.1266 4.1266 4.7571 4.7571 5.3880 5.3880 5.5653 5.5653 5.6081 5.6081 5.8614 5.8614 6.0900 6.0900 6.1512 6.1512 6.7776 6.7776 8.2383 8.2383 8.6784 8.6784 9.0623 9.0623 9.8715 9.8715 10.2157 10.2157 10.7311 10.7311 11.7652 11.7652 12.3631 12.3631 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8101-0.2938 ( 7738 PWs) bands (ev): -5.9484 -5.9484 -5.7879 -5.7879 -5.6852 -5.6852 -5.6449 -5.6449 -5.1632 -5.1632 -4.8940 -4.8940 -4.7888 -4.7888 -4.6891 -4.6891 -4.6410 -4.6410 -4.6303 -4.6303 -4.5648 -4.5648 -4.3524 -4.3524 -3.1905 -3.1905 -3.0543 -3.0543 -3.0490 -3.0490 -2.8558 -2.8558 -2.8312 -2.8312 -2.7440 -2.7440 -2.5756 -2.5756 -2.5171 -2.5171 -2.4270 -2.4270 -2.4043 -2.4043 -2.3750 -2.3750 -2.3568 -2.3568 0.7024 0.7024 1.0614 1.0614 1.1952 1.1952 3.1594 3.1594 3.9563 3.9563 4.9413 4.9413 5.0342 5.0342 5.1945 5.1945 5.4945 5.4945 5.8303 5.8303 5.9870 5.9870 6.0309 6.0309 6.1633 6.1633 7.0952 7.0952 8.0312 8.0312 8.4686 8.4686 9.3040 9.3040 9.9184 9.9184 10.1299 10.1299 10.4454 10.4454 11.2088 11.2088 11.7276 11.7277 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8101-1.1751 ( 7702 PWs) bands (ev): -5.9428 -5.9428 -5.7378 -5.7378 -5.6518 -5.6518 -5.6327 -5.6327 -5.1148 -5.1148 -4.9182 -4.9182 -4.7516 -4.7516 -4.6887 -4.6887 -4.6482 -4.6482 -4.6310 -4.6310 -4.5766 -4.5766 -4.4540 -4.4540 -3.1784 -3.1784 -3.0581 -3.0581 -3.0521 -3.0521 -2.8519 -2.8519 -2.8507 -2.8507 -2.8149 -2.8149 -2.5748 -2.5748 -2.5371 -2.5371 -2.4274 -2.4274 -2.4211 -2.4211 -2.3874 -2.3874 -2.3652 -2.3652 0.5134 0.5134 0.7953 0.7953 1.0270 1.0270 3.8739 3.8739 4.4557 4.4557 5.1996 5.1996 5.2946 5.2946 5.3407 5.3407 5.3726 5.3726 5.5743 5.5743 5.9249 5.9249 5.9911 5.9911 6.4905 6.4905 7.5598 7.5598 7.9369 7.9369 8.7935 8.7935 9.5342 9.5342 9.5964 9.5964 9.7325 9.7325 9.9035 9.9035 10.4762 10.4762 11.2057 11.2057 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 0.0000 0.0000 0.0000 0.0000 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 7.7427 ev ! total energy = -549.32659403 Ry Harris-Foulkes estimate = -549.32659404 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.79525652 Ry hartree contribution = 114.51404956 Ry xc contribution = -154.51959396 Ry ewald contribution = -380.52579311 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file TlSe.save init_run : 2.90s CPU 3.03s WALL ( 1 calls) electrons : 97.73s CPU 99.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.39s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 83.58s CPU 84.68s WALL ( 14 calls) sum_band : 13.34s CPU 13.54s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 0.72s CPU 0.72s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 696 calls) cegterg : 81.83s CPU 82.75s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.74s WALL ( 336 calls) addusdens : 0.24s CPU 0.25s WALL ( 14 calls) Called by *egterg: h_psi : 53.92s CPU 54.78s WALL ( 1244 calls) s_psi : 4.44s CPU 4.48s WALL ( 1244 calls) g_psi : 0.05s CPU 0.06s WALL ( 884 calls) cdiaghg : 18.57s CPU 18.52s WALL ( 1196 calls) cegterg:over : 2.51s CPU 2.56s WALL ( 884 calls) cegterg:upda : 1.47s CPU 1.63s WALL ( 884 calls) cegterg:last : 0.74s CPU 0.74s WALL ( 336 calls) cdiaghg:chol : 0.80s CPU 0.82s WALL ( 1196 calls) cdiaghg:inve : 0.56s CPU 0.53s WALL ( 1196 calls) cdiaghg:para : 1.10s CPU 1.10s WALL ( 2392 calls) Called by h_psi: h_psi:vloc : 48.12s CPU 48.96s WALL ( 1244 calls) h_psi:vnl : 5.70s CPU 5.71s WALL ( 1244 calls) add_vuspsi : 2.81s CPU 2.86s WALL ( 1244 calls) General routines calbec : 4.02s CPU 3.97s WALL ( 1580 calls) fft : 0.14s CPU 0.13s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 56.28s CPU 57.27s WALL ( 361096 calls) interpolate : 0.07s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 37.32s CPU 37.74s WALL ( 361636 calls) PWSCF : 1m46.08s CPU 1m51.91s WALL This run was terminated on: 9:47:18 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=