Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5: 7 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 100 28 7 8689 1284 181 Max 101 29 8 8699 1319 190 Sum 7259 2039 563 626007 93639 13471 bravais-lattice index = 14 lattice parameter (alat) = 9.2313 a.u. unit-cell volume = 2295.0319 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 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)= 9.231311 celldm(2)= 1.673900 celldm(3)= 1.742886 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.673900 0.000000 ) a(3) = ( 0.000000 0.000000 1.742886 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597407 -0.000000 ) b(3) = ( 0.000000 0.000000 0.573761 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 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 0.1912536), wk = 0.0444444 k( 3) = ( 0.0000000 0.1991358 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1991358 0.1912536), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1912536), wk = 0.0444444 k( 7) = ( 0.2000000 0.1991358 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.1991358 0.1912536), wk = 0.0444444 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1912536), wk = 0.0444444 k( 11) = ( 0.4000000 0.1991358 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.1991358 0.1912536), wk = 0.0444444 k( 13) = ( 0.0000000 0.1991358 -0.1912536), wk = 0.0444444 k( 14) = ( 0.2000000 -0.0000000 -0.1912536), wk = 0.0444444 k( 15) = ( -0.2000000 0.1991358 0.0000000), wk = 0.0444444 k( 16) = ( -0.2000000 0.1991358 -0.1912536), wk = 0.0444444 k( 17) = ( 0.2000000 -0.1991358 -0.1912536), wk = 0.0444444 k( 18) = ( -0.2000000 -0.1991358 0.1912536), wk = 0.0444444 k( 19) = ( 0.4000000 -0.0000000 -0.1912536), wk = 0.0444444 k( 20) = ( -0.4000000 0.1991358 0.0000000), wk = 0.0444444 k( 21) = ( -0.4000000 0.1991358 -0.1912536), wk = 0.0444444 k( 22) = ( 0.4000000 -0.1991358 -0.1912536), wk = 0.0444444 k( 23) = ( -0.4000000 -0.1991358 0.1912536), wk = 0.0444444 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) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0444444 k( 15) = ( -0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 16) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 17) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 18) = ( -0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 19) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0444444 k( 20) = ( -0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 21) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 23) = ( -0.4000000 -0.3333333 0.3333333), wk = 0.0444444 Dense grid: 626007 G-vectors FFT dimensions: ( 75, 125, 135) Smooth grid: 93639 G-vectors FFT dimensions: ( 40, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 340, 144) NL pseudopotentials 1.06 Mb ( 170, 408) Each V/rho on FFT grid 0.29 Mb ( 18750) Each G-vector array 0.07 Mb ( 8699) G-vector shells 0.03 Mb ( 4340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 340, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.79 Mb ( 408, 2, 144) Arrays for rho mixing 2.29 Mb ( 18750, 8) Initial potential from superposition of free atoms starting charge 119.97427, renormalised to 120.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 76.5 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 = 2.80E-04, avg # of iterations = 3.6 total cpu time spent up to now is 41.3 secs total energy = -946.87301872 Ry Harris-Foulkes estimate = -947.14342644 Ry estimated scf accuracy < 0.34951387 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 4.7 total cpu time spent up to now is 65.7 secs total energy = -946.91551540 Ry Harris-Foulkes estimate = -947.15216734 Ry estimated scf accuracy < 0.51503451 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 5.0 total cpu time spent up to now is 88.9 secs total energy = -945.44705780 Ry Harris-Foulkes estimate = -947.67258611 Ry estimated scf accuracy < 303.73835374 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 4.0 total cpu time spent up to now is 107.5 secs total energy = -947.02183280 Ry Harris-Foulkes estimate = -947.03156522 Ry estimated scf accuracy < 0.11301128 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 3.5 total cpu time spent up to now is 123.1 secs total energy = -946.92956223 Ry Harris-Foulkes estimate = -947.12284079 Ry estimated scf accuracy < 11.09432684 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 3.0 total cpu time spent up to now is 138.4 secs total energy = -947.03586763 Ry Harris-Foulkes estimate = -947.03613152 Ry estimated scf accuracy < 0.01148400 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 2.7 total cpu time spent up to now is 151.4 secs total energy = -947.03593351 Ry Harris-Foulkes estimate = -947.03632026 Ry estimated scf accuracy < 0.01707155 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 163.9 secs total energy = -947.03617467 Ry Harris-Foulkes estimate = -947.03634204 Ry estimated scf accuracy < 0.01115548 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 176.3 secs total energy = -947.03618166 Ry Harris-Foulkes estimate = -947.03633870 Ry estimated scf accuracy < 0.00945414 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 1.3 total cpu time spent up to now is 188.0 secs total energy = -947.03625060 Ry Harris-Foulkes estimate = -947.03626888 Ry estimated scf accuracy < 0.00242180 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 2.3 total cpu time spent up to now is 200.6 secs total energy = -947.03625163 Ry Harris-Foulkes estimate = -947.03625827 Ry estimated scf accuracy < 0.00117400 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 3.2 total cpu time spent up to now is 213.8 secs total energy = -947.03621562 Ry Harris-Foulkes estimate = -947.03625826 Ry estimated scf accuracy < 0.00122666 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 226.4 secs total energy = -947.03622725 Ry Harris-Foulkes estimate = -947.03627081 Ry estimated scf accuracy < 0.00105010 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 238.7 secs total energy = -947.03623906 Ry Harris-Foulkes estimate = -947.03624802 Ry estimated scf accuracy < 0.00005712 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 254.5 secs total energy = -947.03615803 Ry Harris-Foulkes estimate = -947.03633765 Ry estimated scf accuracy < 0.00860007 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 269.9 secs total energy = -947.03624596 Ry Harris-Foulkes estimate = -947.03624734 Ry estimated scf accuracy < 0.00001390 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 283.2 secs total energy = -947.03624386 Ry Harris-Foulkes estimate = -947.03625025 Ry estimated scf accuracy < 0.00027716 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 296.5 secs total energy = -947.03624613 Ry Harris-Foulkes estimate = -947.03624806 Ry estimated scf accuracy < 0.00007045 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 309.5 secs total energy = -947.03624646 Ry Harris-Foulkes estimate = -947.03624798 Ry estimated scf accuracy < 0.00006031 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 322.6 secs total energy = -947.03624707 Ry Harris-Foulkes estimate = -947.03624740 Ry estimated scf accuracy < 0.00000742 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 335.5 secs total energy = -947.03624671 Ry Harris-Foulkes estimate = -947.03624776 Ry estimated scf accuracy < 0.00004250 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 348.3 secs total energy = -947.03624710 Ry Harris-Foulkes estimate = -947.03624743 Ry estimated scf accuracy < 0.00000984 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 360.8 secs total energy = -947.03624726 Ry Harris-Foulkes estimate = -947.03624726 Ry estimated scf accuracy < 0.00000008 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 3.1 total cpu time spent up to now is 375.2 secs total energy = -947.03624726 Ry Harris-Foulkes estimate = -947.03624727 Ry estimated scf accuracy < 0.00000010 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 388.3 secs total energy = -947.03624725 Ry Harris-Foulkes estimate = -947.03624727 Ry estimated scf accuracy < 0.00000093 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 401.3 secs total energy = -947.03624726 Ry Harris-Foulkes estimate = -947.03624727 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 414.2 secs total energy = -947.03624726 Ry Harris-Foulkes estimate = -947.03624727 Ry estimated scf accuracy < 0.00000015 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 427.0 secs total energy = -947.03624726 Ry Harris-Foulkes estimate = -947.03624727 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 439.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11649 PWs) bands (ev): -4.0475 -4.0475 -4.0436 -4.0436 -4.0410 -4.0410 -4.0283 -4.0283 -4.0250 -4.0250 -4.0216 -4.0216 -4.0206 -4.0206 -4.0203 -4.0203 -2.0616 -2.0616 -2.0385 -2.0385 -1.9338 -1.9338 -1.9113 -1.9113 -1.9112 -1.9112 -1.8996 -1.8996 -1.8723 -1.8723 -1.8721 -1.8721 -1.8472 -1.8472 -1.8431 -1.8431 -1.8424 -1.8424 -1.8234 -1.8234 -1.8212 -1.8212 -1.3681 -1.3681 -1.2054 -1.2054 -1.0960 -1.0960 -0.6171 -0.6171 -0.6120 -0.6120 -0.5924 -0.5924 -0.5894 -0.5894 -0.5677 -0.5677 -0.4254 -0.4254 -0.3965 -0.3965 -0.1742 -0.1742 0.0107 0.0107 0.0257 0.0257 0.0567 0.0567 0.0828 0.0828 0.0952 0.0952 0.0966 0.0966 0.1218 0.1218 0.1328 0.1328 0.1683 0.1683 0.3822 0.3822 0.5005 0.5005 0.6483 0.6483 1.5597 1.5597 2.5732 2.5732 3.1714 3.1714 3.2348 3.2348 3.8650 3.8650 5.6618 5.6618 5.7427 5.7427 5.8952 5.8952 6.1807 6.1807 7.2026 7.2026 7.6146 7.6146 7.6581 7.6581 7.7047 7.7047 8.3337 8.3337 8.3570 8.3570 8.3607 8.3607 8.9444 8.9444 9.1188 9.1188 9.8305 9.8305 9.9708 9.9708 10.0060 10.0060 10.4887 10.4887 10.7073 10.7073 10.7516 10.7516 10.8021 10.8021 11.1959 11.1959 11.6346 11.6346 11.7689 11.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 11702 PWs) bands (ev): -4.0476 -4.0476 -4.0466 -4.0466 -4.0354 -4.0354 -4.0299 -4.0299 -4.0247 -4.0247 -4.0232 -4.0232 -4.0204 -4.0204 -4.0202 -4.0202 -2.0250 -2.0250 -1.9694 -1.9694 -1.9460 -1.9460 -1.9356 -1.9356 -1.9042 -1.9042 -1.8939 -1.8939 -1.8722 -1.8722 -1.8639 -1.8639 -1.8437 -1.8437 -1.8371 -1.8371 -1.8293 -1.8293 -1.8248 -1.8248 -1.7908 -1.7908 -1.4259 -1.4259 -1.2716 -1.2716 -1.1370 -1.1370 -0.6154 -0.6154 -0.6043 -0.6043 -0.5983 -0.5983 -0.5802 -0.5802 -0.5706 -0.5706 -0.5363 -0.5363 -0.3297 -0.3297 -0.2428 -0.2428 0.0080 0.0080 0.0364 0.0364 0.0503 0.0503 0.0628 0.0628 0.0965 0.0965 0.1055 0.1055 0.1131 0.1131 0.1191 0.1191 0.1595 0.1595 0.1763 0.1763 0.6814 0.6814 0.7359 0.7359 1.7838 1.7838 2.3349 2.3349 2.9847 2.9847 3.6974 3.6974 4.2624 4.2624 5.1360 5.1360 5.9279 5.9279 6.0318 6.0318 6.1944 6.1944 6.8093 6.8093 7.5558 7.5558 7.6753 7.6753 7.9212 7.9212 7.9409 7.9409 8.0783 8.0783 8.3305 8.3305 8.6690 8.6690 8.7984 8.7984 9.8297 9.8297 10.0833 10.0833 10.1631 10.1631 10.2389 10.2389 10.4554 10.4554 10.7926 10.7926 10.8980 10.8980 11.1858 11.1858 11.7009 11.7009 12.0747 12.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991-0.0000 ( 11697 PWs) bands (ev): -4.0468 -4.0468 -4.0451 -4.0451 -4.0385 -4.0385 -4.0329 -4.0329 -4.0234 -4.0234 -4.0222 -4.0222 -4.0207 -4.0207 -4.0191 -4.0191 -2.0312 -2.0312 -1.9808 -1.9808 -1.9150 -1.9150 -1.9079 -1.9079 -1.8918 -1.8918 -1.8811 -1.8811 -1.8724 -1.8724 -1.8626 -1.8626 -1.8524 -1.8524 -1.8423 -1.8423 -1.8419 -1.8419 -1.8185 -1.8185 -1.8114 -1.8114 -1.5166 -1.5166 -1.1529 -1.1529 -1.1047 -1.1047 -0.6249 -0.6249 -0.6161 -0.6161 -0.5915 -0.5915 -0.5831 -0.5831 -0.5646 -0.5646 -0.5043 -0.5043 -0.3532 -0.3532 -0.2606 -0.2606 -0.0170 -0.0170 0.0179 0.0179 0.0502 0.0502 0.0603 0.0603 0.0929 0.0929 0.1085 0.1085 0.1166 0.1166 0.1501 0.1501 0.1600 0.1600 0.1707 0.1707 0.5417 0.5417 0.5769 0.5769 2.2219 2.2219 2.2401 2.2401 2.8372 2.8372 3.5124 3.5124 4.6612 4.6612 5.1837 5.1837 6.0166 6.0166 6.1341 6.1341 6.2717 6.2717 6.8398 6.8398 7.4286 7.4286 7.6018 7.6018 7.8744 7.8744 7.9256 7.9256 8.0731 8.0731 8.2709 8.2709 8.4868 8.4868 8.6974 8.6974 9.4088 9.4088 10.0119 10.0119 10.1291 10.1291 10.2724 10.2724 10.4405 10.4405 10.6813 10.6813 11.0217 11.0217 11.2568 11.2568 11.4959 11.4959 12.0663 12.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991 0.1913 ( 11696 PWs) bands (ev): -4.0470 -4.0470 -4.0464 -4.0464 -4.0352 -4.0352 -4.0324 -4.0324 -4.0237 -4.0237 -4.0227 -4.0227 -4.0210 -4.0210 -4.0202 -4.0202 -2.0112 -2.0112 -1.9773 -1.9773 -1.9488 -1.9488 -1.9401 -1.9401 -1.8970 -1.8970 -1.8898 -1.8898 -1.8696 -1.8696 -1.8639 -1.8639 -1.8402 -1.8402 -1.8370 -1.8370 -1.8263 -1.8263 -1.8207 -1.8207 -1.6639 -1.6639 -1.3944 -1.3944 -1.3019 -1.3019 -1.1730 -1.1730 -0.6130 -0.6130 -0.6071 -0.6071 -0.5934 -0.5934 -0.5797 -0.5797 -0.5620 -0.5620 -0.5256 -0.5256 -0.3731 -0.3731 -0.3178 -0.3178 0.0001 0.0001 0.0357 0.0357 0.0457 0.0457 0.0552 0.0552 0.0951 0.0951 0.1038 0.1038 0.1161 0.1161 0.1454 0.1454 0.1605 0.1605 0.1963 0.1963 0.2623 0.2623 0.4751 0.4751 2.5266 2.5266 2.5550 2.5550 3.1624 3.1624 3.5258 3.5258 4.5443 4.5443 5.2814 5.2814 5.5381 5.5381 6.2940 6.2940 6.3966 6.3966 6.6674 6.6674 6.8480 6.8480 7.2120 7.2120 7.4077 7.4077 7.6362 7.6362 7.9195 7.9195 8.0289 8.0289 8.9582 8.9582 9.2463 9.2463 9.7632 9.7632 9.9453 9.9453 10.4188 10.4188 10.6087 10.6087 10.7443 10.7443 11.3076 11.3076 11.4226 11.4226 11.5614 11.5614 11.7949 11.7949 11.9819 11.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11696 PWs) bands (ev): -4.0471 -4.0471 -4.0438 -4.0438 -4.0379 -4.0379 -4.0309 -4.0309 -4.0263 -4.0263 -4.0231 -4.0231 -4.0223 -4.0223 -4.0204 -4.0204 -2.0128 -2.0128 -1.9701 -1.9701 -1.9565 -1.9565 -1.9437 -1.9437 -1.9019 -1.9019 -1.8929 -1.8929 -1.8770 -1.8770 -1.8610 -1.8610 -1.8510 -1.8510 -1.8467 -1.8467 -1.8343 -1.8343 -1.8216 -1.8216 -1.7817 -1.7817 -1.2568 -1.2568 -1.1625 -1.1625 -1.0805 -1.0805 -0.6096 -0.6096 -0.6074 -0.6074 -0.6035 -0.6035 -0.5909 -0.5909 -0.5660 -0.5660 -0.4931 -0.4931 -0.3042 -0.3042 -0.1373 -0.1373 0.0025 0.0025 0.0450 0.0450 0.0608 0.0608 0.0740 0.0740 0.0793 0.0793 0.1069 0.1069 0.1179 0.1179 0.1327 0.1327 0.1386 0.1386 0.4541 0.4541 0.6762 0.6762 0.7463 0.7463 1.8256 1.8256 2.3259 2.3259 3.1786 3.1786 3.3649 3.3649 3.9832 3.9832 4.3145 4.3145 5.1155 5.1155 5.4564 5.4564 6.1948 6.1948 6.4633 6.4633 6.9694 6.9694 7.4990 7.4990 7.7213 7.7213 7.7526 7.7526 8.0398 8.0398 8.1108 8.1108 9.0157 9.0157 9.2971 9.2971 10.0007 10.0007 10.3034 10.3034 10.5941 10.5941 10.8471 10.8471 11.0706 11.0706 11.3511 11.3511 11.4878 11.4878 11.6127 11.6127 11.8076 11.8076 11.9705 11.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 11693 PWs) bands (ev): -4.0477 -4.0477 -4.0453 -4.0453 -4.0356 -4.0356 -4.0316 -4.0316 -4.0255 -4.0255 -4.0237 -4.0237 -4.0217 -4.0217 -4.0209 -4.0209 -2.0135 -2.0135 -1.9764 -1.9764 -1.9686 -1.9686 -1.9395 -1.9395 -1.8985 -1.8985 -1.8828 -1.8828 -1.8750 -1.8750 -1.8549 -1.8549 -1.8450 -1.8450 -1.8404 -1.8404 -1.8306 -1.8306 -1.8193 -1.8193 -1.6614 -1.6614 -1.3299 -1.3299 -1.1938 -1.1938 -1.1098 -1.1098 -0.6142 -0.6142 -0.6023 -0.6023 -0.5955 -0.5955 -0.5809 -0.5809 -0.5679 -0.5679 -0.5203 -0.5203 -0.3100 -0.3100 -0.2018 -0.2018 0.0052 0.0052 0.0461 0.0461 0.0534 0.0534 0.0616 0.0616 0.0891 0.0891 0.1089 0.1089 0.1179 0.1179 0.1340 0.1340 0.1404 0.1404 0.2046 0.2046 0.7665 0.7665 0.8578 0.8578 1.9747 1.9747 2.5204 2.5204 2.8403 2.8403 3.4193 3.4193 3.9371 3.9371 4.6646 4.6646 5.0455 5.0455 5.8515 5.8515 6.4161 6.4161 6.5754 6.5754 6.7586 6.7586 6.8723 6.8723 7.4024 7.4024 7.6724 7.6724 7.7575 7.7575 8.0637 8.0637 9.1866 9.1866 9.7934 9.7934 9.9494 9.9494 10.2160 10.2160 10.3633 10.3633 10.6439 10.6439 10.9297 10.9297 11.1288 11.1288 11.2433 11.2433 11.3723 11.3723 11.8648 11.8648 12.0045 12.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991-0.0000 ( 11693 PWs) bands (ev): -4.0462 -4.0462 -4.0446 -4.0446 -4.0371 -4.0371 -4.0342 -4.0342 -4.0244 -4.0244 -4.0236 -4.0236 -4.0218 -4.0218 -4.0209 -4.0209 -2.0172 -2.0172 -1.9919 -1.9919 -1.9440 -1.9440 -1.9370 -1.9370 -1.8987 -1.8987 -1.8907 -1.8907 -1.8733 -1.8733 -1.8615 -1.8615 -1.8499 -1.8499 -1.8445 -1.8445 -1.8305 -1.8305 -1.8231 -1.8231 -1.6319 -1.6319 -1.3503 -1.3503 -1.1513 -1.1513 -1.0615 -1.0615 -0.6182 -0.6182 -0.6107 -0.6107 -0.5955 -0.5955 -0.5872 -0.5872 -0.5655 -0.5655 -0.5012 -0.5012 -0.3731 -0.3731 -0.1640 -0.1640 -0.0143 -0.0143 0.0227 0.0227 0.0581 0.0581 0.0673 0.0673 0.0905 0.0905 0.1034 0.1034 0.1158 0.1158 0.1310 0.1310 0.1400 0.1400 0.2263 0.2263 0.6379 0.6379 0.7522 0.7522 2.3222 2.3222 2.4187 2.4187 2.9502 2.9502 3.1379 3.1379 4.0993 4.0993 4.2897 4.2897 5.4655 5.4655 5.9459 5.9459 6.5886 6.5886 6.6887 6.6887 6.8296 6.8296 6.9377 6.9377 7.2879 7.2879 7.5873 7.5873 7.7130 7.7130 8.1176 8.1176 9.0935 9.0935 9.4084 9.4084 9.4928 9.4928 9.9418 9.9418 10.1849 10.1849 10.7484 10.7484 11.0375 11.0375 11.2454 11.2454 11.4451 11.4451 11.7868 11.7868 12.0266 12.0266 12.2158 12.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991 0.1913 ( 11702 PWs) bands (ev): -4.0471 -4.0471 -4.0459 -4.0459 -4.0349 -4.0349 -4.0329 -4.0329 -4.0251 -4.0251 -4.0242 -4.0242 -4.0218 -4.0218 -4.0213 -4.0213 -2.0115 -2.0115 -1.9950 -1.9950 -1.9665 -1.9665 -1.9440 -1.9440 -1.9005 -1.9005 -1.8812 -1.8812 -1.8689 -1.8689 -1.8614 -1.8614 -1.8481 -1.8481 -1.8408 -1.8408 -1.8261 -1.8261 -1.8223 -1.8223 -1.5036 -1.5036 -1.2710 -1.2710 -1.2414 -1.2414 -1.1289 -1.1289 -0.6127 -0.6127 -0.6056 -0.6056 -0.5904 -0.5904 -0.5829 -0.5829 -0.5589 -0.5589 -0.5105 -0.5105 -0.3614 -0.3614 -0.2410 -0.2410 0.0014 0.0014 0.0285 0.0285 0.0553 0.0553 0.0612 0.0612 0.0967 0.0967 0.1069 0.1069 0.1243 0.1243 0.1333 0.1333 0.1495 0.1495 0.2330 0.2330 0.3928 0.3928 0.6076 0.6076 2.5102 2.5102 2.6171 2.6171 3.0140 3.0140 3.3436 3.3436 4.3734 4.3734 4.7104 4.7104 5.0148 5.0148 5.5444 5.5444 6.1658 6.1658 6.3330 6.3330 6.6624 6.6624 6.8264 6.8264 7.5177 7.5177 7.6112 7.6112 7.8281 7.8281 8.2833 8.2833 9.1912 9.1912 9.3731 9.3731 9.9564 9.9564 10.1798 10.1798 10.3678 10.3678 10.6024 10.6024 10.8184 10.8184 11.1596 11.1596 11.3800 11.3800 11.5320 11.5320 11.7261 11.7261 12.1535 12.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11716 PWs) bands (ev): -4.0457 -4.0457 -4.0418 -4.0418 -4.0388 -4.0388 -4.0365 -4.0365 -4.0278 -4.0278 -4.0266 -4.0266 -4.0213 -4.0213 -4.0197 -4.0197 -2.0163 -2.0163 -2.0108 -2.0108 -1.9538 -1.9538 -1.9273 -1.9273 -1.8971 -1.8971 -1.8896 -1.8896 -1.8783 -1.8783 -1.8606 -1.8606 -1.8412 -1.8412 -1.8389 -1.8389 -1.8370 -1.8370 -1.8253 -1.8253 -1.4159 -1.4159 -1.2152 -1.2152 -1.1033 -1.1033 -1.0416 -1.0416 -0.6119 -0.6119 -0.6047 -0.6047 -0.5812 -0.5812 -0.5743 -0.5743 -0.5273 -0.5273 -0.4679 -0.4679 -0.2280 -0.2280 -0.1077 -0.1077 0.0162 0.0162 0.0472 0.0472 0.0658 0.0658 0.0794 0.0794 0.0903 0.0903 0.0946 0.0946 0.1262 0.1262 0.1316 0.1316 0.1723 0.1723 0.5679 0.5679 0.7709 0.7709 0.8643 0.8643 2.0394 2.0394 2.5313 2.5313 2.7257 2.7257 3.3208 3.3208 3.8847 3.8847 3.9714 3.9714 4.4945 4.4945 5.4100 5.4100 5.5891 5.5891 5.6819 5.6819 5.7256 5.7256 6.3239 6.3239 6.5087 6.5087 6.6949 6.6949 8.3176 8.3176 8.8253 8.8253 9.6689 9.6689 10.1210 10.1210 10.3767 10.3767 10.7047 10.7047 10.8526 10.8526 10.9959 10.9959 11.3012 11.3012 11.4514 11.4514 11.7995 11.7995 12.1001 12.1001 12.1992 12.1992 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1913 ( 11710 PWs) bands (ev): -4.0459 -4.0459 -4.0438 -4.0438 -4.0382 -4.0382 -4.0358 -4.0358 -4.0282 -4.0282 -4.0271 -4.0271 -4.0204 -4.0204 -4.0197 -4.0197 -2.0298 -2.0298 -2.0202 -2.0202 -1.9398 -1.9398 -1.9172 -1.9172 -1.8982 -1.8982 -1.8908 -1.8908 -1.8794 -1.8794 -1.8638 -1.8638 -1.8476 -1.8476 -1.8340 -1.8340 -1.8197 -1.8197 -1.8158 -1.8158 -1.3748 -1.3748 -1.2700 -1.2700 -1.0792 -1.0792 -1.0487 -1.0487 -0.6071 -0.6071 -0.5974 -0.5974 -0.5954 -0.5954 -0.5797 -0.5797 -0.4851 -0.4851 -0.4135 -0.4135 -0.2720 -0.2720 -0.1654 -0.1654 0.0348 0.0348 0.0526 0.0526 0.0662 0.0662 0.0771 0.0771 0.0963 0.0963 0.1060 0.1060 0.1321 0.1321 0.1427 0.1427 0.2033 0.2033 0.4354 0.4354 0.7183 0.7183 0.8355 0.8355 2.1274 2.1274 2.4343 2.4343 2.7886 2.7886 3.1427 3.1427 4.0555 4.0555 4.1988 4.1988 4.3021 4.3021 4.7814 4.7814 5.6479 5.6479 5.8614 5.8614 6.5949 6.5949 6.6619 6.6619 7.2835 7.2835 7.3409 7.3409 7.5987 7.5987 8.0767 8.0767 8.6154 8.6154 9.3609 9.3609 9.5629 9.5629 9.7344 9.7344 10.7734 10.7734 11.0936 11.0936 11.5107 11.5107 11.7231 11.7231 12.0272 12.0272 12.3074 12.3074 12.4204 12.4204 12.6145 12.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991-0.0000 ( 11695 PWs) bands (ev): -4.0445 -4.0445 -4.0418 -4.0418 -4.0400 -4.0400 -4.0362 -4.0362 -4.0267 -4.0267 -4.0257 -4.0257 -4.0233 -4.0233 -4.0217 -4.0217 -2.0153 -2.0153 -2.0004 -2.0004 -1.9696 -1.9696 -1.9626 -1.9626 -1.8929 -1.8929 -1.8835 -1.8835 -1.8815 -1.8815 -1.8654 -1.8654 -1.8437 -1.8437 -1.8361 -1.8361 -1.8339 -1.8339 -1.8236 -1.8236 -1.2919 -1.2919 -1.1737 -1.1737 -1.1312 -1.1312 -1.0423 -1.0423 -0.6072 -0.6072 -0.5959 -0.5959 -0.5908 -0.5908 -0.5809 -0.5809 -0.5074 -0.5074 -0.4449 -0.4449 -0.2776 -0.2776 -0.1313 -0.1313 0.0138 0.0138 0.0527 0.0527 0.0613 0.0613 0.0700 0.0700 0.0963 0.0963 0.1043 0.1043 0.1224 0.1224 0.1291 0.1291 0.2039 0.2039 0.4466 0.4466 0.6391 0.6391 0.8250 0.8250 2.2610 2.2610 2.6501 2.6501 2.7338 2.7338 2.8250 2.8250 3.8287 3.8287 4.0030 4.0030 4.5517 4.5517 4.9876 4.9876 5.7061 5.7061 6.0581 6.0581 6.5057 6.5057 6.8775 6.8775 7.1099 7.1099 7.3090 7.3090 7.5782 7.5782 7.9475 7.9475 9.3268 9.3268 9.5102 9.5102 9.6823 9.6823 10.1234 10.1234 10.6567 10.6567 10.9117 10.9117 11.2032 11.2032 11.3246 11.3246 11.6215 11.6215 11.8001 11.8001 11.9878 11.9878 12.2171 12.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991 0.1913 ( 11710 PWs) bands (ev): -4.0454 -4.0454 -4.0437 -4.0437 -4.0380 -4.0380 -4.0363 -4.0363 -4.0270 -4.0270 -4.0262 -4.0262 -4.0226 -4.0226 -4.0216 -4.0216 -2.0186 -2.0186 -2.0113 -2.0113 -1.9680 -1.9680 -1.9576 -1.9576 -1.8934 -1.8934 -1.8871 -1.8871 -1.8772 -1.8772 -1.8669 -1.8669 -1.8433 -1.8433 -1.8358 -1.8358 -1.8230 -1.8230 -1.8181 -1.8181 -1.2557 -1.2557 -1.1920 -1.1920 -1.1097 -1.1097 -1.0662 -1.0662 -0.6044 -0.6044 -0.5985 -0.5985 -0.5933 -0.5933 -0.5865 -0.5865 -0.4640 -0.4640 -0.3895 -0.3895 -0.3139 -0.3139 -0.1945 -0.1945 0.0331 0.0331 0.0505 0.0505 0.0680 0.0680 0.0728 0.0728 0.0958 0.0958 0.1078 0.1078 0.1236 0.1236 0.1371 0.1371 0.2638 0.2638 0.4351 0.4351 0.6271 0.6271 0.7097 0.7097 2.1382 2.1382 2.3354 2.3354 2.6635 2.6635 2.7443 2.7443 4.2913 4.2913 4.6235 4.6235 4.7675 4.7675 4.8544 4.8544 6.1022 6.1022 6.2979 6.2979 6.3802 6.3802 6.6296 6.6296 6.8745 6.8745 7.1852 7.1852 7.4751 7.4751 7.7988 7.7988 8.7551 8.7551 9.2960 9.2960 9.5165 9.5165 10.0176 10.0176 10.1627 10.1627 10.3377 10.3377 10.8417 10.8417 11.3257 11.3257 11.7616 11.7616 12.0298 12.0298 12.4289 12.4289 12.8127 12.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991-0.1913 ( 11696 PWs) bands (ev): -4.0470 -4.0470 -4.0464 -4.0464 -4.0352 -4.0352 -4.0324 -4.0324 -4.0237 -4.0237 -4.0227 -4.0227 -4.0211 -4.0211 -4.0202 -4.0202 -2.0112 -2.0112 -1.9773 -1.9773 -1.9488 -1.9488 -1.9401 -1.9401 -1.8970 -1.8970 -1.8898 -1.8898 -1.8696 -1.8696 -1.8639 -1.8639 -1.8402 -1.8402 -1.8370 -1.8370 -1.8263 -1.8263 -1.8207 -1.8207 -1.6639 -1.6639 -1.3944 -1.3944 -1.3019 -1.3019 -1.1730 -1.1730 -0.6130 -0.6130 -0.6071 -0.6071 -0.5934 -0.5934 -0.5797 -0.5797 -0.5619 -0.5619 -0.5256 -0.5256 -0.3731 -0.3731 -0.3178 -0.3178 0.0002 0.0002 0.0357 0.0357 0.0457 0.0457 0.0553 0.0553 0.0951 0.0951 0.1038 0.1038 0.1161 0.1161 0.1454 0.1454 0.1605 0.1605 0.1963 0.1963 0.2623 0.2623 0.4751 0.4751 2.5266 2.5266 2.5550 2.5550 3.1624 3.1624 3.5258 3.5258 4.5443 4.5443 5.2814 5.2814 5.5381 5.5381 6.2940 6.2940 6.3966 6.3966 6.6674 6.6674 6.8480 6.8480 7.2120 7.2120 7.4077 7.4077 7.6362 7.6362 7.9195 7.9195 8.0289 8.0289 8.9582 8.9582 9.2463 9.2463 9.7632 9.7632 9.9453 9.9453 10.4188 10.4188 10.6087 10.6087 10.7443 10.7443 11.3076 11.3076 11.4226 11.4226 11.5614 11.5614 11.7949 11.7949 11.9819 11.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.1913 ( 11693 PWs) bands (ev): -4.0477 -4.0477 -4.0453 -4.0453 -4.0356 -4.0356 -4.0316 -4.0316 -4.0255 -4.0255 -4.0237 -4.0237 -4.0217 -4.0217 -4.0209 -4.0209 -2.0135 -2.0135 -1.9764 -1.9764 -1.9686 -1.9686 -1.9395 -1.9395 -1.8985 -1.8985 -1.8828 -1.8828 -1.8750 -1.8750 -1.8549 -1.8549 -1.8450 -1.8450 -1.8404 -1.8404 -1.8306 -1.8306 -1.8193 -1.8193 -1.6614 -1.6614 -1.3299 -1.3299 -1.1938 -1.1938 -1.1098 -1.1098 -0.6142 -0.6142 -0.6023 -0.6023 -0.5955 -0.5955 -0.5809 -0.5809 -0.5679 -0.5679 -0.5203 -0.5203 -0.3100 -0.3100 -0.2018 -0.2018 0.0052 0.0052 0.0461 0.0461 0.0534 0.0534 0.0616 0.0616 0.0891 0.0891 0.1089 0.1089 0.1179 0.1179 0.1340 0.1340 0.1404 0.1404 0.2046 0.2046 0.7665 0.7665 0.8578 0.8578 1.9747 1.9747 2.5204 2.5204 2.8403 2.8403 3.4193 3.4193 3.9371 3.9371 4.6646 4.6646 5.0455 5.0455 5.8515 5.8515 6.4161 6.4161 6.5754 6.5754 6.7586 6.7586 6.8723 6.8723 7.4024 7.4024 7.6724 7.6724 7.7575 7.7575 8.0637 8.0637 9.1866 9.1866 9.7934 9.7934 9.9494 9.9494 10.2160 10.2160 10.3633 10.3633 10.6439 10.6439 10.9297 10.9297 11.1288 11.1288 11.2433 11.2433 11.3723 11.3723 11.8648 11.8648 12.0045 12.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991 0.0000 ( 11693 PWs) bands (ev): -4.0462 -4.0462 -4.0446 -4.0446 -4.0371 -4.0371 -4.0342 -4.0342 -4.0244 -4.0244 -4.0236 -4.0236 -4.0218 -4.0218 -4.0209 -4.0209 -2.0172 -2.0172 -1.9919 -1.9919 -1.9440 -1.9440 -1.9370 -1.9370 -1.8987 -1.8987 -1.8907 -1.8907 -1.8733 -1.8733 -1.8615 -1.8615 -1.8499 -1.8499 -1.8445 -1.8445 -1.8305 -1.8305 -1.8231 -1.8231 -1.6319 -1.6319 -1.3503 -1.3503 -1.1513 -1.1513 -1.0615 -1.0615 -0.6182 -0.6182 -0.6107 -0.6107 -0.5955 -0.5955 -0.5872 -0.5872 -0.5655 -0.5655 -0.5012 -0.5012 -0.3731 -0.3731 -0.1640 -0.1640 -0.0143 -0.0143 0.0227 0.0227 0.0581 0.0581 0.0673 0.0673 0.0905 0.0905 0.1034 0.1034 0.1158 0.1158 0.1310 0.1310 0.1400 0.1400 0.2263 0.2263 0.6379 0.6379 0.7522 0.7522 2.3222 2.3222 2.4187 2.4187 2.9502 2.9502 3.1379 3.1379 4.0993 4.0993 4.2897 4.2897 5.4655 5.4655 5.9459 5.9459 6.5886 6.5886 6.6887 6.6887 6.8296 6.8296 6.9377 6.9377 7.2879 7.2879 7.5873 7.5873 7.7129 7.7129 8.1175 8.1175 9.0935 9.0935 9.4084 9.4084 9.4928 9.4928 9.9418 9.9418 10.1849 10.1849 10.7484 10.7484 11.0375 11.0375 11.2454 11.2454 11.4451 11.4451 11.7868 11.7868 12.0266 12.0266 12.2156 12.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991-0.1913 ( 11702 PWs) bands (ev): -4.0471 -4.0471 -4.0459 -4.0459 -4.0349 -4.0349 -4.0329 -4.0329 -4.0251 -4.0251 -4.0242 -4.0242 -4.0218 -4.0218 -4.0213 -4.0213 -2.0115 -2.0115 -1.9950 -1.9950 -1.9665 -1.9665 -1.9440 -1.9440 -1.9005 -1.9005 -1.8812 -1.8812 -1.8689 -1.8689 -1.8614 -1.8614 -1.8481 -1.8481 -1.8408 -1.8408 -1.8261 -1.8261 -1.8223 -1.8223 -1.5036 -1.5036 -1.2710 -1.2710 -1.2414 -1.2414 -1.1289 -1.1289 -0.6127 -0.6127 -0.6056 -0.6056 -0.5904 -0.5904 -0.5829 -0.5829 -0.5590 -0.5590 -0.5105 -0.5105 -0.3614 -0.3614 -0.2410 -0.2410 0.0013 0.0013 0.0286 0.0286 0.0553 0.0553 0.0612 0.0612 0.0967 0.0967 0.1069 0.1069 0.1243 0.1243 0.1333 0.1333 0.1495 0.1495 0.2330 0.2330 0.3928 0.3928 0.6076 0.6076 2.5102 2.5102 2.6171 2.6171 3.0140 3.0140 3.3437 3.3437 4.3734 4.3734 4.7104 4.7104 5.0148 5.0148 5.5444 5.5444 6.1658 6.1658 6.3330 6.3330 6.6624 6.6624 6.8264 6.8264 7.5178 7.5178 7.6112 7.6112 7.8281 7.8281 8.2833 8.2833 9.1912 9.1912 9.3731 9.3731 9.9564 9.9564 10.1798 10.1798 10.3678 10.3678 10.6024 10.6024 10.8184 10.8184 11.1596 11.1596 11.3801 11.3801 11.5320 11.5320 11.7261 11.7261 12.1535 12.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1991-0.1913 ( 11702 PWs) bands (ev): -4.0471 -4.0471 -4.0459 -4.0459 -4.0349 -4.0349 -4.0329 -4.0329 -4.0251 -4.0251 -4.0242 -4.0242 -4.0218 -4.0218 -4.0213 -4.0213 -2.0115 -2.0115 -1.9950 -1.9950 -1.9665 -1.9665 -1.9440 -1.9440 -1.9005 -1.9005 -1.8812 -1.8812 -1.8689 -1.8689 -1.8614 -1.8614 -1.8481 -1.8481 -1.8408 -1.8408 -1.8261 -1.8261 -1.8223 -1.8223 -1.5036 -1.5036 -1.2710 -1.2710 -1.2414 -1.2414 -1.1289 -1.1289 -0.6127 -0.6127 -0.6056 -0.6056 -0.5904 -0.5904 -0.5829 -0.5829 -0.5589 -0.5589 -0.5105 -0.5105 -0.3614 -0.3614 -0.2410 -0.2410 0.0014 0.0014 0.0285 0.0285 0.0553 0.0553 0.0612 0.0612 0.0967 0.0967 0.1069 0.1069 0.1243 0.1243 0.1333 0.1333 0.1495 0.1495 0.2330 0.2330 0.3928 0.3928 0.6076 0.6076 2.5102 2.5102 2.6171 2.6171 3.0140 3.0140 3.3436 3.3436 4.3734 4.3734 4.7104 4.7104 5.0148 5.0148 5.5444 5.5444 6.1658 6.1658 6.3330 6.3330 6.6624 6.6624 6.8264 6.8264 7.5178 7.5178 7.6112 7.6112 7.8281 7.8281 8.2833 8.2833 9.1912 9.1912 9.3731 9.3731 9.9564 9.9564 10.1798 10.1798 10.3678 10.3678 10.6024 10.6024 10.8184 10.8184 11.1596 11.1596 11.3800 11.3800 11.5320 11.5320 11.7261 11.7261 12.1535 12.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.1991 0.1913 ( 11702 PWs) bands (ev): -4.0471 -4.0471 -4.0459 -4.0459 -4.0349 -4.0349 -4.0329 -4.0329 -4.0251 -4.0251 -4.0242 -4.0242 -4.0218 -4.0218 -4.0213 -4.0213 -2.0115 -2.0115 -1.9950 -1.9950 -1.9665 -1.9665 -1.9440 -1.9440 -1.9005 -1.9005 -1.8812 -1.8812 -1.8689 -1.8689 -1.8614 -1.8614 -1.8481 -1.8481 -1.8408 -1.8408 -1.8261 -1.8261 -1.8223 -1.8223 -1.5036 -1.5036 -1.2710 -1.2710 -1.2414 -1.2414 -1.1289 -1.1289 -0.6127 -0.6127 -0.6056 -0.6056 -0.5904 -0.5904 -0.5829 -0.5829 -0.5590 -0.5590 -0.5105 -0.5105 -0.3614 -0.3614 -0.2410 -0.2410 0.0013 0.0013 0.0286 0.0286 0.0553 0.0553 0.0612 0.0612 0.0967 0.0967 0.1069 0.1069 0.1243 0.1243 0.1333 0.1333 0.1495 0.1495 0.2330 0.2330 0.3928 0.3928 0.6076 0.6076 2.5102 2.5102 2.6171 2.6171 3.0140 3.0140 3.3437 3.3437 4.3734 4.3734 4.7104 4.7104 5.0148 5.0148 5.5444 5.5444 6.1658 6.1658 6.3330 6.3330 6.6624 6.6624 6.8264 6.8264 7.5177 7.5177 7.6112 7.6112 7.8281 7.8281 8.2833 8.2833 9.1912 9.1912 9.3731 9.3731 9.9564 9.9564 10.1798 10.1798 10.3678 10.3678 10.6024 10.6024 10.8184 10.8184 11.1596 11.1596 11.3801 11.3801 11.5320 11.5320 11.7261 11.7261 12.1535 12.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.1913 ( 11710 PWs) bands (ev): -4.0459 -4.0459 -4.0438 -4.0438 -4.0382 -4.0382 -4.0358 -4.0358 -4.0282 -4.0282 -4.0271 -4.0271 -4.0204 -4.0204 -4.0197 -4.0197 -2.0298 -2.0298 -2.0202 -2.0202 -1.9398 -1.9398 -1.9172 -1.9172 -1.8982 -1.8982 -1.8908 -1.8908 -1.8794 -1.8794 -1.8638 -1.8638 -1.8476 -1.8476 -1.8340 -1.8340 -1.8197 -1.8197 -1.8158 -1.8158 -1.3748 -1.3748 -1.2700 -1.2700 -1.0792 -1.0792 -1.0487 -1.0487 -0.6071 -0.6071 -0.5974 -0.5974 -0.5954 -0.5954 -0.5797 -0.5797 -0.4851 -0.4851 -0.4135 -0.4135 -0.2720 -0.2720 -0.1654 -0.1654 0.0348 0.0348 0.0526 0.0526 0.0662 0.0662 0.0771 0.0771 0.0963 0.0963 0.1060 0.1060 0.1321 0.1321 0.1427 0.1427 0.2033 0.2033 0.4354 0.4354 0.7183 0.7183 0.8355 0.8355 2.1274 2.1274 2.4343 2.4343 2.7886 2.7886 3.1427 3.1427 4.0555 4.0555 4.1988 4.1988 4.3021 4.3021 4.7814 4.7814 5.6479 5.6479 5.8614 5.8614 6.5949 6.5949 6.6619 6.6619 7.2835 7.2835 7.3409 7.3409 7.5987 7.5987 8.0767 8.0767 8.6154 8.6154 9.3609 9.3609 9.5629 9.5629 9.7344 9.7344 10.7734 10.7734 11.0936 11.0936 11.5107 11.5107 11.7231 11.7231 12.0272 12.0272 12.3074 12.3074 12.4204 12.4204 12.6145 12.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991 0.0000 ( 11695 PWs) bands (ev): -4.0445 -4.0445 -4.0418 -4.0418 -4.0400 -4.0400 -4.0362 -4.0362 -4.0267 -4.0267 -4.0257 -4.0257 -4.0233 -4.0233 -4.0217 -4.0217 -2.0153 -2.0153 -2.0004 -2.0004 -1.9696 -1.9696 -1.9626 -1.9626 -1.8929 -1.8929 -1.8835 -1.8835 -1.8815 -1.8815 -1.8654 -1.8654 -1.8437 -1.8437 -1.8361 -1.8361 -1.8339 -1.8339 -1.8236 -1.8236 -1.2919 -1.2919 -1.1737 -1.1737 -1.1312 -1.1312 -1.0423 -1.0423 -0.6072 -0.6072 -0.5959 -0.5959 -0.5908 -0.5908 -0.5809 -0.5809 -0.5074 -0.5074 -0.4449 -0.4449 -0.2776 -0.2776 -0.1313 -0.1313 0.0138 0.0138 0.0527 0.0527 0.0613 0.0613 0.0700 0.0700 0.0963 0.0963 0.1043 0.1043 0.1224 0.1224 0.1291 0.1291 0.2039 0.2039 0.4466 0.4466 0.6391 0.6391 0.8250 0.8250 2.2610 2.2610 2.6501 2.6501 2.7338 2.7338 2.8250 2.8250 3.8287 3.8287 4.0030 4.0030 4.5517 4.5517 4.9876 4.9876 5.7061 5.7061 6.0581 6.0581 6.5057 6.5057 6.8775 6.8775 7.1099 7.1099 7.3090 7.3090 7.5782 7.5782 7.9475 7.9475 9.3268 9.3268 9.5102 9.5102 9.6823 9.6823 10.1234 10.1234 10.6567 10.6567 10.9117 10.9117 11.2032 11.2032 11.3246 11.3246 11.6215 11.6215 11.8001 11.8001 11.9878 11.9878 12.2171 12.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991-0.1913 ( 11710 PWs) bands (ev): -4.0454 -4.0454 -4.0437 -4.0437 -4.0380 -4.0380 -4.0363 -4.0363 -4.0270 -4.0270 -4.0262 -4.0262 -4.0226 -4.0226 -4.0216 -4.0216 -2.0186 -2.0186 -2.0113 -2.0113 -1.9680 -1.9680 -1.9576 -1.9576 -1.8934 -1.8934 -1.8871 -1.8871 -1.8772 -1.8772 -1.8669 -1.8669 -1.8433 -1.8433 -1.8358 -1.8358 -1.8230 -1.8230 -1.8181 -1.8181 -1.2557 -1.2557 -1.1921 -1.1921 -1.1097 -1.1097 -1.0662 -1.0662 -0.6044 -0.6044 -0.5985 -0.5985 -0.5933 -0.5933 -0.5865 -0.5865 -0.4640 -0.4640 -0.3895 -0.3895 -0.3139 -0.3139 -0.1945 -0.1945 0.0331 0.0331 0.0505 0.0505 0.0680 0.0680 0.0728 0.0728 0.0958 0.0958 0.1078 0.1078 0.1236 0.1236 0.1371 0.1371 0.2638 0.2638 0.4351 0.4351 0.6271 0.6271 0.7098 0.7098 2.1382 2.1382 2.3354 2.3354 2.6635 2.6635 2.7442 2.7442 4.2913 4.2913 4.6235 4.6235 4.7675 4.7675 4.8544 4.8544 6.1022 6.1022 6.2979 6.2979 6.3802 6.3802 6.6296 6.6296 6.8745 6.8745 7.1852 7.1852 7.4751 7.4751 7.7988 7.7988 8.7551 8.7551 9.2960 9.2960 9.5165 9.5165 10.0176 10.0176 10.1627 10.1627 10.3377 10.3377 10.8417 10.8417 11.3257 11.3257 11.7616 11.7616 12.0298 12.0298 12.4289 12.4289 12.8146 12.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1991-0.1913 ( 11710 PWs) bands (ev): -4.0454 -4.0454 -4.0437 -4.0437 -4.0380 -4.0380 -4.0363 -4.0363 -4.0270 -4.0270 -4.0262 -4.0262 -4.0226 -4.0226 -4.0216 -4.0216 -2.0186 -2.0186 -2.0113 -2.0113 -1.9680 -1.9680 -1.9576 -1.9576 -1.8934 -1.8934 -1.8871 -1.8871 -1.8772 -1.8772 -1.8669 -1.8669 -1.8433 -1.8433 -1.8358 -1.8358 -1.8230 -1.8230 -1.8181 -1.8181 -1.2557 -1.2557 -1.1920 -1.1920 -1.1097 -1.1097 -1.0662 -1.0662 -0.6044 -0.6044 -0.5985 -0.5985 -0.5933 -0.5933 -0.5865 -0.5865 -0.4640 -0.4640 -0.3895 -0.3895 -0.3139 -0.3139 -0.1945 -0.1945 0.0331 0.0331 0.0506 0.0506 0.0680 0.0680 0.0728 0.0728 0.0958 0.0958 0.1078 0.1078 0.1236 0.1236 0.1371 0.1371 0.2638 0.2638 0.4351 0.4351 0.6271 0.6271 0.7097 0.7097 2.1382 2.1382 2.3354 2.3354 2.6635 2.6635 2.7443 2.7443 4.2913 4.2913 4.6235 4.6235 4.7675 4.7675 4.8544 4.8544 6.1022 6.1022 6.2979 6.2979 6.3802 6.3802 6.6296 6.6296 6.8745 6.8745 7.1852 7.1852 7.4751 7.4751 7.7988 7.7988 8.7551 8.7551 9.2960 9.2960 9.5165 9.5165 10.0176 10.0176 10.1627 10.1627 10.3377 10.3377 10.8417 10.8417 11.3257 11.3257 11.7616 11.7616 12.0298 12.0298 12.4289 12.4289 12.8127 12.8127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000-0.1991 0.1913 ( 11710 PWs) bands (ev): -4.0454 -4.0454 -4.0437 -4.0437 -4.0380 -4.0380 -4.0363 -4.0363 -4.0270 -4.0270 -4.0262 -4.0262 -4.0226 -4.0226 -4.0216 -4.0216 -2.0186 -2.0186 -2.0113 -2.0113 -1.9680 -1.9680 -1.9576 -1.9576 -1.8934 -1.8934 -1.8871 -1.8871 -1.8772 -1.8772 -1.8669 -1.8669 -1.8433 -1.8433 -1.8358 -1.8358 -1.8230 -1.8230 -1.8181 -1.8181 -1.2557 -1.2557 -1.1921 -1.1921 -1.1097 -1.1097 -1.0662 -1.0662 -0.6044 -0.6044 -0.5985 -0.5985 -0.5933 -0.5933 -0.5865 -0.5865 -0.4640 -0.4640 -0.3895 -0.3895 -0.3139 -0.3139 -0.1945 -0.1945 0.0331 0.0331 0.0505 0.0505 0.0680 0.0680 0.0728 0.0728 0.0958 0.0958 0.1078 0.1078 0.1236 0.1236 0.1371 0.1371 0.2638 0.2638 0.4351 0.4351 0.6271 0.6271 0.7098 0.7098 2.1382 2.1382 2.3354 2.3354 2.6635 2.6635 2.7442 2.7442 4.2913 4.2913 4.6235 4.6235 4.7675 4.7675 4.8544 4.8544 6.1021 6.1021 6.2979 6.2979 6.3802 6.3802 6.6296 6.6296 6.8745 6.8745 7.1852 7.1852 7.4751 7.4751 7.7988 7.7988 8.7551 8.7551 9.2960 9.2960 9.5165 9.5165 10.0176 10.0176 10.1627 10.1627 10.3377 10.3377 10.8417 10.8417 11.3257 11.3257 11.7616 11.7616 12.0298 12.0298 12.4289 12.4289 12.8144 12.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5463 ev ! total energy = -947.03624726 Ry Harris-Foulkes estimate = -947.03624726 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -251.06837359 Ry hartree contribution = 215.97473053 Ry xc contribution = -269.23338300 Ry ewald contribution = -642.70920842 Ry smearing contrib. (-TS) = -0.00001279 Ry convergence has been achieved in 29 iterations Writing output data file TlCdSb.save init_run : 5.86s CPU 6.19s WALL ( 1 calls) electrons : 411.62s CPU 429.42s WALL ( 1 calls) Called by init_run: wfcinit : 4.59s CPU 4.67s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 336.30s CPU 339.98s WALL ( 30 calls) sum_band : 63.72s CPU 70.85s WALL ( 30 calls) v_of_rho : 0.63s CPU 0.65s WALL ( 30 calls) v_h : 0.07s CPU 0.06s WALL ( 30 calls) v_xc : 0.56s CPU 0.58s WALL ( 30 calls) newd : 10.47s CPU 17.48s WALL ( 30 calls) mix_rho : 0.46s CPU 0.49s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.78s WALL ( 1403 calls) cegterg : 322.25s CPU 325.45s WALL ( 690 calls) Called by sum_band: sum_band:bec : 10.17s CPU 10.15s WALL ( 690 calls) addusdens : 9.39s CPU 15.78s WALL ( 30 calls) Called by *egterg: h_psi : 186.72s CPU 189.58s WALL ( 2490 calls) s_psi : 32.50s CPU 32.41s WALL ( 2490 calls) g_psi : 0.26s CPU 0.28s WALL ( 1777 calls) cdiaghg : 69.51s CPU 69.78s WALL ( 2444 calls) cegterg:over : 14.30s CPU 14.24s WALL ( 1777 calls) cegterg:upda : 8.96s CPU 8.90s WALL ( 1777 calls) cegterg:last : 4.45s CPU 4.44s WALL ( 690 calls) cdiaghg:chol : 3.28s CPU 3.34s WALL ( 2444 calls) cdiaghg:inve : 2.43s CPU 2.56s WALL ( 2444 calls) cdiaghg:para : 4.77s CPU 4.98s WALL ( 4888 calls) Called by h_psi: h_psi:vloc : 138.62s CPU 141.63s WALL ( 2490 calls) h_psi:vnl : 47.54s CPU 47.37s WALL ( 2490 calls) add_vuspsi : 25.36s CPU 25.29s WALL ( 2490 calls) General routines calbec : 31.38s CPU 31.36s WALL ( 3180 calls) fft : 2.22s CPU 2.28s WALL ( 924 calls) ffts : 0.07s CPU 0.08s WALL ( 240 calls) fftw : 153.65s CPU 156.95s WALL ( 1140084 calls) interpolate : 0.52s CPU 0.53s WALL ( 240 calls) Parallel routines fft_scatter : 102.64s CPU 104.77s WALL ( 1141248 calls) PWSCF : 7m 7.90s CPU 7m29.82s WALL This run was terminated on: 6:12:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=