Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19: 9:58 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 45 12 10118 2559 378 Max 112 46 13 10128 2609 388 Sum 4025 1635 453 364461 93193 13763 bravais-lattice index = 14 lattice parameter (alat) = 7.5570 a.u. unit-cell volume = 2209.4512 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 7.557014 celldm(2)= 1.941735 celldm(3)= 2.707927 celldm(4)= 0.228011 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 1.941735 0.000000 ) a(3) = ( 0.000000 0.617437 2.636596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.515003 -0.120603 ) b(3) = ( 0.000000 0.000000 0.379277 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ag 11.00 107.86820 Ag( 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 [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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1264256), wk = 0.0444444 k( 3) = ( 0.0000000 0.1716677 -0.0402011), wk = 0.0444444 k( 4) = ( 0.0000000 0.1716677 0.0862245), wk = 0.0444444 k( 5) = ( 0.0000000 0.1716677 -0.1666267), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1264256), wk = 0.0888889 k( 8) = ( 0.2000000 0.1716677 -0.0402011), wk = 0.0888889 k( 9) = ( 0.2000000 0.1716677 0.0862245), wk = 0.0888889 k( 10) = ( 0.2000000 0.1716677 -0.1666267), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1264256), wk = 0.0888889 k( 13) = ( 0.4000000 0.1716677 -0.0402011), wk = 0.0888889 k( 14) = ( 0.4000000 0.1716677 0.0862245), wk = 0.0888889 k( 15) = ( 0.4000000 0.1716677 -0.1666267), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 364461 G-vectors FFT dimensions: ( 54, 100, 144) Smooth grid: 93193 G-vectors FFT dimensions: ( 36, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 666, 158) NL pseudopotentials 2.42 Mb ( 333, 476) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.08 Mb ( 10127) G-vector shells 0.08 Mb ( 9926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.42 Mb ( 666, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.30 Mb ( 476, 2, 158) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 131.99557, renormalised to 132.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -982.14608444 Ry Harris-Foulkes estimate = -983.16488902 Ry estimated scf accuracy < 1.33662097 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.7 total cpu time spent up to now is 44.5 secs total energy = -980.79701747 Ry Harris-Foulkes estimate = -983.99351553 Ry estimated scf accuracy < 11.48689756 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.1 total cpu time spent up to now is 62.8 secs total energy = -982.64630051 Ry Harris-Foulkes estimate = -983.23887015 Ry estimated scf accuracy < 2.05632665 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.2 total cpu time spent up to now is 78.1 secs total energy = -982.89149689 Ry Harris-Foulkes estimate = -982.94878026 Ry estimated scf accuracy < 0.21168192 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.2 total cpu time spent up to now is 91.3 secs total energy = -982.90111440 Ry Harris-Foulkes estimate = -982.91567334 Ry estimated scf accuracy < 0.06404511 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 2.5 total cpu time spent up to now is 104.3 secs total energy = -982.90254313 Ry Harris-Foulkes estimate = -982.90688667 Ry estimated scf accuracy < 0.01580102 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 4.1 total cpu time spent up to now is 119.5 secs total energy = -982.90410002 Ry Harris-Foulkes estimate = -982.90487156 Ry estimated scf accuracy < 0.00281358 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 2.4 total cpu time spent up to now is 133.1 secs total energy = -982.90428308 Ry Harris-Foulkes estimate = -982.90453529 Ry estimated scf accuracy < 0.00072152 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 146.6 secs total energy = -982.90439155 Ry Harris-Foulkes estimate = -982.90441543 Ry estimated scf accuracy < 0.00006774 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 160.5 secs total energy = -982.90440110 Ry Harris-Foulkes estimate = -982.90440597 Ry estimated scf accuracy < 0.00001083 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-09, avg # of iterations = 2.5 total cpu time spent up to now is 175.1 secs total energy = -982.90440353 Ry Harris-Foulkes estimate = -982.90440415 Ry estimated scf accuracy < 0.00000137 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 188.8 secs total energy = -982.90440383 Ry Harris-Foulkes estimate = -982.90440387 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 2.4 total cpu time spent up to now is 204.3 secs total energy = -982.90440385 Ry Harris-Foulkes estimate = -982.90440386 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-12, avg # of iterations = 2.0 total cpu time spent up to now is 218.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11633 PWs) bands (ev): -16.3588 -16.3588 -16.3567 -16.3567 -16.3385 -16.3385 -16.3382 -16.3382 -16.1873 -16.1873 -16.1841 -16.1841 -16.1770 -16.1770 -16.1762 -16.1762 -13.3933 -13.3933 -13.3920 -13.3920 -13.3667 -13.3667 -13.3647 -13.3647 -13.3560 -13.3560 -13.3508 -13.3508 -13.2237 -13.2237 -13.2189 -13.2189 -13.2079 -13.2079 -13.2045 -13.2045 -13.1913 -13.1913 -13.1808 -13.1808 -6.9651 -6.9651 -6.4688 -6.4688 -5.8598 -5.8598 -5.5652 -5.5652 -4.9412 -4.9412 -4.2889 -4.2889 -3.9305 -3.9305 -3.8892 -3.8892 -1.9935 -1.9935 -1.6676 -1.6676 -0.7261 -0.7261 -0.5339 -0.5339 2.9670 2.9670 3.6398 3.6398 3.7764 3.7764 4.1103 4.1103 4.1930 4.1930 4.2550 4.2550 4.2735 4.2735 4.4277 4.4277 4.4724 4.4724 4.5694 4.5694 4.8074 4.8074 4.9250 4.9250 4.9381 4.9381 5.1062 5.1062 5.1175 5.1175 5.2377 5.2377 5.3431 5.3431 5.4775 5.4775 5.5104 5.5104 5.6337 5.6337 5.6485 5.6485 5.8223 5.8223 5.8430 5.8430 5.8439 5.8439 6.0961 6.0961 6.2596 6.2596 6.5193 6.5193 6.5831 6.5831 6.7748 6.7748 7.2374 7.2374 7.5340 7.5340 7.5656 7.5656 7.5998 7.5998 8.0782 8.0782 8.8638 8.8638 9.4556 9.4556 9.4806 9.4806 10.1329 10.1329 10.2610 10.2610 10.9920 10.9920 11.1138 11.1138 11.1349 11.1349 11.4326 11.4326 11.4697 11.4697 11.6826 11.6826 12.1734 12.1734 12.6739 12.6739 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1264 ( 11628 PWs) bands (ev): -16.3588 -16.3588 -16.3567 -16.3567 -16.3385 -16.3385 -16.3382 -16.3382 -16.1873 -16.1873 -16.1841 -16.1841 -16.1770 -16.1770 -16.1762 -16.1762 -13.3933 -13.3933 -13.3920 -13.3920 -13.3667 -13.3667 -13.3647 -13.3647 -13.3560 -13.3560 -13.3508 -13.3508 -13.2237 -13.2237 -13.2189 -13.2189 -13.2079 -13.2079 -13.2045 -13.2045 -13.1913 -13.1913 -13.1808 -13.1808 -6.9473 -6.9473 -6.5016 -6.5016 -5.8714 -5.8714 -5.5730 -5.5730 -4.7952 -4.7952 -4.4264 -4.4264 -3.9505 -3.9505 -3.8434 -3.8434 -1.9416 -1.9416 -1.7799 -1.7799 -0.6661 -0.6661 -0.5028 -0.5028 2.8421 2.8421 3.4614 3.4614 4.0448 4.0448 4.1031 4.1031 4.1711 4.1711 4.2298 4.2298 4.2936 4.2936 4.4304 4.4304 4.4897 4.4897 4.6917 4.6917 4.7725 4.7725 4.8651 4.8651 4.9500 4.9500 4.9959 4.9959 5.1226 5.1226 5.2181 5.2181 5.2865 5.2865 5.4111 5.4111 5.5832 5.5832 5.6058 5.6058 5.7037 5.7037 5.8112 5.8112 5.9822 5.9822 6.0573 6.0573 6.1303 6.1303 6.3604 6.3604 6.4850 6.4850 6.7619 6.7619 6.7922 6.7922 7.0591 7.0591 7.1991 7.1991 7.5503 7.5503 7.6072 7.6072 7.8924 7.8924 8.9502 8.9502 9.2938 9.2938 9.7698 9.7698 10.0525 10.0525 10.3334 10.3334 10.7572 10.7572 11.0019 11.0019 11.1526 11.1526 11.3748 11.3748 11.6085 11.6085 12.0350 12.0350 12.1065 12.1065 12.3664 12.3664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1717-0.0402 ( 11657 PWs) bands (ev): -16.3587 -16.3587 -16.3568 -16.3568 -16.3385 -16.3385 -16.3382 -16.3382 -16.1873 -16.1873 -16.1841 -16.1841 -16.1769 -16.1769 -16.1762 -16.1762 -13.3931 -13.3931 -13.3921 -13.3921 -13.3673 -13.3673 -13.3646 -13.3646 -13.3560 -13.3560 -13.3503 -13.3503 -13.2237 -13.2237 -13.2189 -13.2189 -13.2079 -13.2079 -13.2044 -13.2044 -13.1913 -13.1913 -13.1808 -13.1808 -6.8792 -6.8792 -6.5443 -6.5443 -5.8191 -5.8191 -5.6854 -5.6854 -4.8178 -4.8178 -4.4985 -4.4985 -3.9131 -3.9131 -3.8244 -3.8244 -1.8414 -1.8414 -1.6829 -1.6829 -0.7303 -0.7303 -0.4141 -0.4141 3.1218 3.1218 3.3780 3.3780 3.6420 3.6420 3.8799 3.8799 3.9527 3.9527 4.0145 4.0145 4.2492 4.2492 4.2650 4.2650 4.5299 4.5299 4.6242 4.6242 4.6935 4.6935 5.0013 5.0013 5.0194 5.0194 5.0813 5.0813 5.1213 5.1213 5.2624 5.2624 5.3397 5.3397 5.3916 5.3916 5.5260 5.5260 5.6150 5.6150 5.7884 5.7884 5.9648 5.9648 6.0340 6.0340 6.1360 6.1360 6.4428 6.4428 6.5182 6.5182 6.7213 6.7213 6.7750 6.7750 6.8787 6.8787 7.0041 7.0041 7.1648 7.1648 7.4089 7.4089 7.4472 7.4472 7.9498 7.9498 8.8522 8.8522 9.2537 9.2537 9.5840 9.5840 9.9559 9.9559 10.4174 10.4174 10.7477 10.7477 11.1819 11.1819 11.2127 11.2127 11.4059 11.4059 11.7104 11.7104 12.0440 12.0440 12.3739 12.3739 12.6375 12.6375 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1717 0.0862 ( 11625 PWs) bands (ev): -16.3587 -16.3587 -16.3568 -16.3568 -16.3385 -16.3385 -16.3382 -16.3382 -16.1873 -16.1873 -16.1841 -16.1841 -16.1769 -16.1769 -16.1762 -16.1762 -13.3931 -13.3931 -13.3921 -13.3921 -13.3673 -13.3673 -13.3646 -13.3646 -13.3560 -13.3560 -13.3503 -13.3503 -13.2237 -13.2237 -13.2189 -13.2189 -13.2079 -13.2079 -13.2045 -13.2045 -13.1913 -13.1913 -13.1808 -13.1808 -6.8667 -6.8667 -6.5609 -6.5609 -5.8625 -5.8625 -5.6302 -5.6302 -4.8421 -4.8421 -4.4664 -4.4664 -3.9104 -3.9104 -3.8425 -3.8425 -1.9053 -1.9053 -1.6016 -1.6016 -0.6996 -0.6996 -0.4645 -0.4645 3.0048 3.0048 3.4056 3.4056 3.6359 3.6359 3.7294 3.7294 3.9717 3.9717 4.2332 4.2332 4.3180 4.3180 4.3902 4.3902 4.4329 4.4329 4.6021 4.6021 4.6865 4.6865 4.8390 4.8390 4.9402 4.9402 5.0883 5.0883 5.1897 5.1897 5.2523 5.2523 5.3609 5.3609 5.4619 5.4619 5.5974 5.5974 5.6669 5.6669 5.8728 5.8728 5.9403 5.9403 6.0588 6.0588 6.2497 6.2497 6.3698 6.3698 6.5642 6.5642 6.7156 6.7156 6.7604 6.7604 6.9354 6.9354 7.0238 7.0238 7.1996 7.1996 7.2932 7.2932 7.4416 7.4416 7.6866 7.6866 8.7874 8.7874 9.0461 9.0461 9.5334 9.5334 9.9162 9.9162 10.5330 10.5330 10.7295 10.7295 11.1377 11.1377 11.3839 11.3839 11.5253 11.5253 11.6873 11.6873 12.0933 12.0933 12.4374 12.4374 12.6417 12.6417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1717-0.1666 ( 11638 PWs) bands (ev): -16.3587 -16.3587 -16.3568 -16.3568 -16.3385 -16.3385 -16.3382 -16.3382 -16.1873 -16.1873 -16.1841 -16.1841 -16.1769 -16.1769 -16.1762 -16.1762 -13.3931 -13.3931 -13.3921 -13.3921 -13.3673 -13.3673 -13.3646 -13.3646 -13.3560 -13.3560 -13.3503 -13.3503 -13.2237 -13.2237 -13.2189 -13.2189 -13.2079 -13.2079 -13.2045 -13.2045 -13.1913 -13.1913 -13.1808 -13.1808 -6.8601 -6.8601 -6.5695 -6.5695 -5.8816 -5.8816 -5.5992 -5.5992 -4.9176 -4.9176 -4.2954 -4.2954 -3.9723 -3.9723 -3.8924 -3.8924 -1.9694 -1.9694 -1.5347 -1.5347 -0.7072 -0.7072 -0.4347 -0.4347 2.9307 2.9307 3.4361 3.4361 3.6487 3.6487 3.7166 3.7166 3.9561 3.9561 4.1556 4.1556 4.2529 4.2529 4.4650 4.4650 4.5553 4.5553 4.6052 4.6052 4.7351 4.7351 4.8528 4.8528 4.9855 4.9855 5.1240 5.1240 5.2116 5.2116 5.2768 5.2768 5.2846 5.2846 5.3835 5.3835 5.5494 5.5494 5.6720 5.6720 5.7547 5.7547 5.9312 5.9312 6.0960 6.0960 6.2073 6.2073 6.3968 6.3968 6.6327 6.6327 6.7261 6.7261 6.8227 6.8227 6.8803 6.8803 7.0256 7.0256 7.1495 7.1495 7.3974 7.3974 7.4357 7.4357 7.6440 7.6440 8.7727 8.7727 9.0987 9.0987 9.5144 9.5144 9.9618 9.9618 10.5037 10.5037 10.7135 10.7135 11.2309 11.2309 11.3312 11.3312 11.4811 11.4811 11.6693 11.6693 12.2291 12.2291 12.4006 12.4006 12.5737 12.5737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 11628 PWs) bands (ev): -16.3588 -16.3588 -16.3539 -16.3539 -16.3389 -16.3389 -16.3379 -16.3379 -16.1864 -16.1864 -16.1835 -16.1835 -16.1766 -16.1766 -16.1756 -16.1756 -13.3960 -13.3960 -13.3829 -13.3829 -13.3702 -13.3702 -13.3660 -13.3660 -13.3544 -13.3544 -13.3509 -13.3509 -13.2221 -13.2221 -13.2153 -13.2153 -13.2081 -13.2081 -13.2021 -13.2021 -13.1924 -13.1924 -13.1843 -13.1843 -6.8154 -6.8154 -6.4194 -6.4194 -5.6168 -5.6168 -5.3316 -5.3316 -4.6971 -4.6971 -4.1636 -4.1636 -3.8503 -3.8503 -3.8068 -3.8068 -2.2399 -2.2399 -1.7914 -1.7914 -0.9501 -0.9501 -0.7366 -0.7366 3.1035 3.1035 3.1809 3.1809 3.4086 3.4086 3.6324 3.6324 3.7642 3.7642 3.8698 3.8698 3.9338 3.9338 4.2270 4.2270 4.4435 4.4435 4.5253 4.5253 4.6368 4.6368 4.7476 4.7476 4.8292 4.8292 4.9517 4.9517 5.0755 5.0755 5.1291 5.1291 5.1901 5.1901 5.2477 5.2477 5.3303 5.3303 5.6162 5.6162 5.7167 5.7167 5.9307 5.9307 6.0573 6.0573 6.2033 6.2033 6.2518 6.2518 6.3958 6.3958 6.4674 6.4674 6.6370 6.6370 6.8069 6.8069 6.9731 6.9731 7.0805 7.0805 7.1384 7.1384 7.3502 7.3502 7.4862 7.4862 9.4062 9.4062 9.6062 9.6062 10.0505 10.0505 10.2098 10.2098 10.7067 10.7067 10.8907 10.8907 11.2960 11.2960 11.5262 11.5262 11.6236 11.6236 11.8366 11.8366 12.0110 12.0110 12.3574 12.3574 12.9645 12.9645 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1264 ( 11636 PWs) bands (ev): -16.3588 -16.3588 -16.3539 -16.3539 -16.3389 -16.3389 -16.3379 -16.3379 -16.1864 -16.1864 -16.1835 -16.1835 -16.1766 -16.1766 -16.1756 -16.1756 -13.3960 -13.3960 -13.3829 -13.3829 -13.3702 -13.3702 -13.3660 -13.3660 -13.3544 -13.3544 -13.3509 -13.3509 -13.2221 -13.2221 -13.2153 -13.2153 -13.2081 -13.2081 -13.2021 -13.2021 -13.1924 -13.1924 -13.1843 -13.1843 -6.8029 -6.8029 -6.4370 -6.4370 -5.6271 -5.6271 -5.3494 -5.3494 -4.5666 -4.5666 -4.2662 -4.2662 -3.8818 -3.8818 -3.7745 -3.7745 -2.1501 -2.1501 -1.9324 -1.9324 -0.8559 -0.8559 -0.7611 -0.7611 2.9629 2.9629 3.2376 3.2376 3.4223 3.4223 3.5415 3.5415 3.7374 3.7374 3.9540 3.9540 4.1757 4.1757 4.2204 4.2204 4.3593 4.3593 4.4554 4.4554 4.5625 4.5625 4.6510 4.6510 4.7907 4.7907 4.9314 4.9314 5.0301 5.0301 5.1668 5.1668 5.2652 5.2652 5.3406 5.3406 5.4303 5.4303 5.5782 5.5782 5.8161 5.8161 5.9426 5.9426 6.0497 6.0497 6.1964 6.1964 6.3110 6.3110 6.4191 6.4191 6.4926 6.4926 6.5769 6.5769 6.7771 6.7771 6.9853 6.9853 7.1342 7.1342 7.2107 7.2107 7.3428 7.3428 7.5452 7.5452 8.9773 8.9773 9.5168 9.5168 9.6437 9.6437 10.2455 10.2455 10.6318 10.6318 11.0713 11.0713 11.3594 11.3594 11.4737 11.4737 11.8036 11.8036 11.8866 11.8866 12.2697 12.2697 12.5032 12.5032 13.1078 13.1078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1717-0.0402 ( 11626 PWs) bands (ev): -16.3588 -16.3588 -16.3539 -16.3539 -16.3389 -16.3389 -16.3379 -16.3379 -16.1864 -16.1864 -16.1835 -16.1835 -16.1766 -16.1766 -16.1756 -16.1756 -13.3959 -13.3959 -13.3831 -13.3831 -13.3703 -13.3703 -13.3660 -13.3660 -13.3544 -13.3544 -13.3506 -13.3506 -13.2221 -13.2221 -13.2153 -13.2153 -13.2081 -13.2081 -13.2021 -13.2021 -13.1924 -13.1924 -13.1843 -13.1843 -6.7513 -6.7513 -6.4662 -6.4662 -5.5781 -5.5781 -5.4481 -5.4481 -4.5894 -4.5894 -4.3327 -4.3327 -3.8404 -3.8404 -3.7558 -3.7558 -2.0737 -2.0737 -1.8645 -1.8645 -0.9872 -0.9872 -0.6822 -0.6822 3.1695 3.1695 3.3104 3.3104 3.5542 3.5542 3.6870 3.6870 3.8752 3.8752 3.9655 3.9655 4.1026 4.1026 4.2388 4.2388 4.3192 4.3192 4.4022 4.4022 4.4826 4.4826 4.5873 4.5873 4.6441 4.6441 4.8019 4.8019 4.9118 4.9118 4.9901 4.9901 5.1625 5.1625 5.2185 5.2185 5.3636 5.3636 5.4812 5.4812 5.6404 5.6404 5.7674 5.7674 5.9075 5.9075 6.0302 6.0302 6.1699 6.1699 6.2734 6.2734 6.3871 6.3871 6.6494 6.6494 6.7569 6.7569 7.0301 7.0301 7.3789 7.3789 7.5609 7.5609 7.9490 7.9490 8.0260 8.0260 9.2883 9.2883 9.8004 9.8004 9.8662 9.8662 10.3033 10.3033 10.7569 10.7569 11.0001 11.0001 11.1940 11.1940 11.3831 11.3831 11.6415 11.6415 11.7706 11.7706 11.9413 11.9413 12.3208 12.3208 12.6364 12.6364 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1717 0.0862 ( 11631 PWs) bands (ev): -16.3588 -16.3588 -16.3539 -16.3539 -16.3389 -16.3389 -16.3379 -16.3379 -16.1864 -16.1864 -16.1835 -16.1835 -16.1766 -16.1766 -16.1756 -16.1756 -13.3959 -13.3959 -13.3831 -13.3831 -13.3703 -13.3703 -13.3660 -13.3660 -13.3544 -13.3544 -13.3506 -13.3506 -13.2221 -13.2221 -13.2153 -13.2153 -13.2081 -13.2081 -13.2021 -13.2021 -13.1924 -13.1924 -13.1843 -13.1843 -6.7424 -6.7424 -6.4780 -6.4780 -5.5957 -5.5957 -5.4240 -5.4240 -4.6245 -4.6245 -4.2805 -4.2805 -3.8463 -3.8463 -3.7713 -3.7713 -2.0711 -2.0711 -1.8725 -1.8725 -0.9543 -0.9543 -0.6979 -0.6979 3.0411 3.0411 3.2960 3.2960 3.4571 3.4571 3.7069 3.7069 3.8139 3.8139 3.8628 3.8628 4.1222 4.1222 4.2815 4.2815 4.3782 4.3782 4.4541 4.4541 4.6061 4.6061 4.6607 4.6607 4.7455 4.7455 4.8643 4.8643 4.9765 4.9765 5.0358 5.0358 5.1688 5.1688 5.2772 5.2772 5.3189 5.3189 5.4340 5.4340 5.6304 5.6304 5.7048 5.7048 5.8907 5.8907 6.0354 6.0354 6.1482 6.1482 6.3140 6.3140 6.5496 6.5496 6.6250 6.6250 6.7560 6.7560 7.0153 7.0153 7.2571 7.2571 7.4897 7.4897 7.6995 7.6995 7.9862 7.9862 9.2799 9.2799 9.7098 9.7098 9.8989 9.8989 10.3122 10.3122 10.7467 10.7467 11.0988 11.0988 11.2353 11.2353 11.3512 11.3512 11.6122 11.6122 11.8637 11.8637 12.1342 12.1342 12.3305 12.3305 12.5154 12.5154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1717-0.1666 ( 11634 PWs) bands (ev): -16.3588 -16.3588 -16.3539 -16.3539 -16.3389 -16.3389 -16.3379 -16.3379 -16.1864 -16.1864 -16.1835 -16.1835 -16.1765 -16.1765 -16.1756 -16.1756 -13.3959 -13.3959 -13.3831 -13.3831 -13.3703 -13.3703 -13.3660 -13.3660 -13.3544 -13.3544 -13.3506 -13.3506 -13.2221 -13.2221 -13.2153 -13.2153 -13.2081 -13.2081 -13.2021 -13.2021 -13.1924 -13.1924 -13.1843 -13.1843 -6.7385 -6.7385 -6.4819 -6.4819 -5.6213 -5.6213 -5.3883 -5.3883 -4.6960 -4.6960 -4.1344 -4.1344 -3.8746 -3.8746 -3.8229 -3.8229 -2.1730 -2.1730 -1.7656 -1.7656 -0.9791 -0.9791 -0.6809 -0.6809 3.0381 3.0381 3.3861 3.3861 3.5613 3.5613 3.6467 3.6467 3.8044 3.8044 3.8823 3.8823 4.0482 4.0482 4.2707 4.2707 4.3398 4.3398 4.3967 4.3967 4.5014 4.5014 4.6201 4.6201 4.6955 4.6955 4.8139 4.8139 5.0122 5.0122 5.0784 5.0784 5.2005 5.2005 5.2956 5.2956 5.3647 5.3647 5.4519 5.4519 5.6289 5.6289 5.7591 5.7591 5.9151 5.9151 6.0092 6.0092 6.1882 6.1882 6.3059 6.3059 6.5912 6.5912 6.7024 6.7024 6.8497 6.8497 6.9597 6.9597 7.1542 7.1542 7.4053 7.4053 7.7697 7.7697 8.0056 8.0056 9.3645 9.3645 9.5826 9.5826 10.0095 10.0095 10.1437 10.1437 10.6644 10.6644 11.0563 11.0563 11.1752 11.1752 11.4060 11.4060 11.6648 11.6648 11.8862 11.8862 12.1079 12.1079 12.3701 12.3701 12.6223 12.6223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 11654 PWs) bands (ev): -16.3561 -16.3561 -16.3534 -16.3534 -16.3383 -16.3383 -16.3379 -16.3379 -16.1853 -16.1853 -16.1841 -16.1841 -16.1747 -16.1747 -16.1743 -16.1743 -13.3967 -13.3967 -13.3920 -13.3920 -13.3642 -13.3642 -13.3621 -13.3621 -13.3505 -13.3505 -13.3493 -13.3493 -13.2229 -13.2229 -13.2198 -13.2198 -13.2040 -13.2040 -13.2007 -13.2007 -13.1871 -13.1871 -13.1850 -13.1850 -6.5221 -6.5221 -6.3758 -6.3758 -4.9448 -4.9448 -4.6866 -4.6866 -4.1725 -4.1725 -4.1484 -4.1484 -3.9844 -3.9844 -3.7805 -3.7805 -2.3785 -2.3785 -1.9782 -1.9782 -1.7278 -1.7278 -1.3965 -1.3965 2.7243 2.7243 2.9113 2.9113 3.3136 3.3136 3.4251 3.4251 3.7342 3.7342 3.8398 3.8398 3.9199 3.9199 4.0208 4.0208 4.1346 4.1346 4.1960 4.1960 4.3503 4.3503 4.4368 4.4368 4.5421 4.5421 4.6005 4.6005 4.7825 4.7825 4.8707 4.8707 4.9369 4.9369 5.0300 5.0300 5.1661 5.1661 5.2180 5.2180 5.4561 5.4561 5.6552 5.6552 5.9048 5.9048 6.0004 6.0004 6.1389 6.1389 6.2624 6.2624 6.3154 6.3154 6.3899 6.3899 6.5639 6.5639 6.7073 6.7073 7.2881 7.2881 7.6043 7.6043 7.9245 7.9245 7.9792 7.9792 9.5441 9.5441 9.8472 9.8472 10.0984 10.0984 10.2710 10.2710 10.8915 10.8915 11.1138 11.1138 11.2484 11.2484 11.4116 11.4116 11.5125 11.5125 11.8252 11.8252 12.3657 12.3657 12.5564 12.5564 12.6794 12.6794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1264 ( 11664 PWs) bands (ev): -16.3561 -16.3561 -16.3534 -16.3534 -16.3383 -16.3383 -16.3379 -16.3379 -16.1853 -16.1853 -16.1841 -16.1841 -16.1747 -16.1747 -16.1743 -16.1743 -13.3967 -13.3967 -13.3920 -13.3920 -13.3642 -13.3642 -13.3621 -13.3621 -13.3505 -13.3505 -13.3493 -13.3493 -13.2229 -13.2229 -13.2198 -13.2198 -13.2040 -13.2040 -13.2007 -13.2007 -13.1871 -13.1871 -13.1850 -13.1850 -6.5188 -6.5188 -6.3787 -6.3787 -4.9359 -4.9359 -4.7151 -4.7151 -4.1723 -4.1723 -4.1153 -4.1153 -3.9496 -3.9496 -3.8372 -3.8372 -2.3434 -2.3434 -2.0510 -2.0510 -1.6667 -1.6667 -1.3937 -1.3937 2.7886 2.7886 2.9569 2.9569 3.1250 3.1250 3.3138 3.3138 3.5362 3.5362 3.5693 3.5693 3.7264 3.7264 4.2031 4.2031 4.2441 4.2441 4.3095 4.3095 4.4212 4.4212 4.5144 4.5144 4.5912 4.5912 4.7042 4.7042 4.8236 4.8236 4.9528 4.9528 5.0383 5.0383 5.2301 5.2301 5.2701 5.2701 5.4118 5.4118 5.5013 5.5013 5.7348 5.7348 5.8256 5.8256 5.9231 5.9231 6.0567 6.0567 6.1806 6.1806 6.2713 6.2713 6.3970 6.3970 6.6475 6.6475 6.7766 6.7766 7.0819 7.0819 7.3720 7.3720 7.7306 7.7306 7.7559 7.7559 9.5521 9.5521 9.7536 9.7536 10.0154 10.0154 10.4006 10.4006 10.9517 10.9517 11.0698 11.0698 11.2812 11.2812 11.6576 11.6576 11.7345 11.7345 11.9106 11.9106 12.2681 12.2681 12.5235 12.5235 12.9591 12.9591 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1717-0.0402 ( 11647 PWs) bands (ev): -16.3561 -16.3561 -16.3534 -16.3534 -16.3382 -16.3382 -16.3379 -16.3379 -16.1853 -16.1853 -16.1841 -16.1841 -16.1747 -16.1747 -16.1743 -16.1743 -13.3968 -13.3968 -13.3922 -13.3922 -13.3639 -13.3639 -13.3617 -13.3617 -13.3507 -13.3507 -13.3494 -13.3494 -13.2229 -13.2229 -13.2198 -13.2198 -13.2040 -13.2040 -13.2007 -13.2007 -13.1871 -13.1871 -13.1850 -13.1850 -6.5019 -6.5019 -6.3843 -6.3843 -4.9091 -4.9091 -4.7659 -4.7659 -4.1861 -4.1861 -4.1176 -4.1176 -3.9417 -3.9417 -3.8356 -3.8356 -2.3084 -2.3084 -2.0376 -2.0376 -1.7323 -1.7323 -1.4000 -1.4000 2.7843 2.7843 2.8881 2.8881 3.1887 3.1887 3.3536 3.3536 3.6876 3.6876 3.7993 3.7993 3.9278 3.9278 4.0968 4.0968 4.3084 4.3084 4.3719 4.3719 4.4208 4.4208 4.4900 4.4900 4.5966 4.5966 4.6738 4.6738 4.8332 4.8332 4.9206 4.9206 5.0572 5.0572 5.1264 5.1264 5.2998 5.2998 5.3571 5.3571 5.4655 5.4655 5.6482 5.6482 5.7520 5.7520 5.9250 5.9250 6.0282 6.0282 6.1262 6.1262 6.2418 6.2418 6.3552 6.3552 6.5687 6.5687 6.7939 6.7939 6.8764 6.8764 7.0390 7.0390 7.5878 7.5878 7.9384 7.9384 9.5688 9.5688 9.8931 9.8931 10.1279 10.1279 10.3493 10.3493 10.8327 10.8327 11.2055 11.2055 11.3561 11.3561 11.5254 11.5254 11.7296 11.7296 11.9328 11.9328 12.2755 12.2755 12.6439 12.6439 13.0315 13.0315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1717 0.0862 ( 11647 PWs) bands (ev): -16.3561 -16.3561 -16.3534 -16.3534 -16.3382 -16.3382 -16.3379 -16.3379 -16.1853 -16.1853 -16.1841 -16.1841 -16.1747 -16.1747 -16.1743 -16.1743 -13.3968 -13.3968 -13.3922 -13.3922 -13.3639 -13.3639 -13.3617 -13.3617 -13.3507 -13.3507 -13.3494 -13.3494 -13.2229 -13.2229 -13.2198 -13.2198 -13.2040 -13.2040 -13.2007 -13.2007 -13.1871 -13.1871 -13.1850 -13.1850 -6.4995 -6.4995 -6.3869 -6.3869 -4.8982 -4.8982 -4.7726 -4.7726 -4.2164 -4.2164 -4.0972 -4.0972 -3.9361 -3.9361 -3.8411 -3.8411 -2.3022 -2.3022 -2.0523 -2.0523 -1.7030 -1.7030 -1.3991 -1.3991 2.7896 2.7896 2.9230 2.9230 3.1709 3.1709 3.2474 3.2474 3.5810 3.5810 3.7275 3.7275 3.8910 3.8910 4.0583 4.0583 4.1555 4.1555 4.3323 4.3323 4.4493 4.4493 4.5433 4.5433 4.6541 4.6541 4.7618 4.7618 4.8882 4.8882 5.0505 5.0505 5.1323 5.1323 5.2373 5.2373 5.3277 5.3277 5.4202 5.4202 5.4766 5.4766 5.6682 5.6682 5.8327 5.8327 5.9293 5.9293 6.0386 6.0386 6.1338 6.1338 6.3413 6.3413 6.4291 6.4291 6.5769 6.5769 6.8224 6.8224 6.9639 6.9639 7.1056 7.1056 7.1600 7.1600 7.5516 7.5516 9.5722 9.5722 9.8677 9.8677 10.0502 10.0502 10.1847 10.1847 10.9232 10.9232 11.0592 11.0592 11.4109 11.4109 11.5872 11.5872 11.8124 11.8124 12.0611 12.0611 12.3656 12.3656 12.6594 12.6594 13.1018 13.1018 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1717-0.1666 ( 11658 PWs) bands (ev): -16.3561 -16.3561 -16.3534 -16.3534 -16.3382 -16.3382 -16.3379 -16.3379 -16.1853 -16.1853 -16.1841 -16.1841 -16.1747 -16.1747 -16.1743 -16.1743 -13.3968 -13.3968 -13.3922 -13.3922 -13.3639 -13.3639 -13.3617 -13.3617 -13.3507 -13.3507 -13.3494 -13.3494 -13.2229 -13.2229 -13.2198 -13.2198 -13.2040 -13.2040 -13.2007 -13.2007 -13.1871 -13.1871 -13.1850 -13.1850 -6.4988 -6.4988 -6.3873 -6.3873 -4.9130 -4.9130 -4.7531 -4.7531 -4.2245 -4.2245 -4.1023 -4.1023 -3.9745 -3.9745 -3.7851 -3.7851 -2.3444 -2.3444 -2.0010 -2.0010 -1.7334 -1.7334 -1.3856 -1.3856 2.7982 2.7982 2.9310 2.9310 3.0752 3.0752 3.2401 3.2401 3.5469 3.5469 3.7179 3.7179 3.9076 3.9076 4.0513 4.0513 4.2452 4.2452 4.3586 4.3586 4.4856 4.4856 4.5818 4.5818 4.6635 4.6635 4.8351 4.8351 4.9422 4.9422 5.0316 5.0316 5.0751 5.0751 5.2551 5.2551 5.4143 5.4143 5.4993 5.4993 5.5703 5.5703 5.6609 5.6609 5.7205 5.7205 5.7892 5.7892 5.9761 5.9761 6.0868 6.0868 6.1771 6.1771 6.2798 6.2798 6.6429 6.6429 6.8169 6.8169 6.9497 6.9497 7.0155 7.0155 7.3889 7.3889 7.6963 7.6963 9.4700 9.4700 9.6262 9.6262 10.1039 10.1039 10.2659 10.2659 10.9649 10.9649 11.1889 11.1889 11.4908 11.4908 11.5869 11.5869 11.9154 11.9154 12.1054 12.1054 12.3333 12.3333 12.6112 12.6112 13.1061 13.1061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4071 ev ! total energy = -982.90440386 Ry Harris-Foulkes estimate = -982.90440386 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -266.88338769 Ry hartree contribution = 214.04305130 Ry xc contribution = -225.89615308 Ry ewald contribution = -704.16791438 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file AgBi2S3Cl.save init_run : 5.92s CPU 6.44s WALL ( 1 calls) electrons : 196.93s CPU 207.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.93s CPU 4.11s WALL ( 1 calls) potinit : 0.40s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 157.21s CPU 158.76s WALL ( 14 calls) sum_band : 30.18s CPU 34.84s WALL ( 14 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.23s CPU 0.23s WALL ( 15 calls) newd : 9.60s CPU 14.62s WALL ( 15 calls) mix_rho : 0.18s CPU 0.18s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.68s WALL ( 435 calls) cegterg : 145.22s CPU 146.61s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.63s WALL ( 210 calls) addusdens : 7.73s CPU 12.25s WALL ( 14 calls) Called by *egterg: h_psi : 84.75s CPU 85.63s WALL ( 827 calls) s_psi : 15.70s CPU 15.77s WALL ( 827 calls) g_psi : 0.17s CPU 0.20s WALL ( 602 calls) cdiaghg : 27.88s CPU 28.23s WALL ( 812 calls) cegterg:over : 7.12s CPU 7.13s WALL ( 602 calls) cegterg:upda : 5.67s CPU 5.63s WALL ( 602 calls) cegterg:last : 2.50s CPU 2.49s WALL ( 210 calls) cdiaghg:chol : 1.79s CPU 1.79s WALL ( 812 calls) cdiaghg:inve : 1.32s CPU 1.36s WALL ( 812 calls) cdiaghg:para : 2.42s CPU 2.50s WALL ( 1624 calls) Called by h_psi: h_psi:vloc : 58.94s CPU 59.67s WALL ( 827 calls) h_psi:vnl : 25.39s CPU 25.52s WALL ( 827 calls) add_vuspsi : 13.56s CPU 13.62s WALL ( 827 calls) General routines calbec : 16.52s CPU 16.58s WALL ( 1037 calls) fft : 0.49s CPU 0.55s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 64.20s CPU 64.86s WALL ( 398868 calls) interpolate : 0.16s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 23.23s CPU 23.90s WALL ( 399433 calls) PWSCF : 3m30.31s CPU 3m44.11s WALL This run was terminated on: 19:13:42 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=