Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 138 76 20 10371 4258 612 Max 139 77 21 10378 4294 621 Sum 4989 2753 755 373485 153941 22243 bravais-lattice index = 14 lattice parameter (alat) = 15.8813 a.u. unit-cell volume = 3775.3935 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 325.0000 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)= 15.881350 celldm(2)= 1.000000 celldm(3)= 1.413366 celldm(4)= 0.444220 celldm(5)= 0.444220 celldm(6)= 0.644045 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.644045 0.764988 0.000000 ) a(3) = ( 0.627846 0.292142 1.232098 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.841902 -0.309952 ) b(2) = ( 0.000000 1.307210 -0.309952 ) b(3) = ( 0.000000 0.000000 0.811623 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2705412), wk = 0.0740741 k( 3) = ( 0.0000000 0.4357367 -0.1033173), wk = 0.0740741 k( 4) = ( 0.0000000 0.4357367 0.1672239), wk = 0.0740741 k( 5) = ( 0.0000000 0.4357367 -0.3738584), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2806339 -0.1033173), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2806339 0.1672239), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2806339 -0.3738584), wk = 0.0740741 k( 9) = ( 0.3333333 0.1551028 -0.2066346), wk = 0.0740741 k( 10) = ( 0.3333333 0.1551028 0.0639066), wk = 0.0740741 k( 11) = ( 0.3333333 0.1551028 -0.4771757), wk = 0.0740741 k( 12) = ( 0.3333333 -0.7163706 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.7163706 0.2705412), wk = 0.0740741 k( 14) = ( 0.3333333 -0.7163706 -0.2705412), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 373485 G-vectors FFT dimensions: ( 96, 96, 135) Smooth grid: 153941 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.92 Mb ( 1076, 178) NL pseudopotentials 3.19 Mb ( 538, 388) Each V/rho on FFT grid 0.56 Mb ( 36864) Each G-vector array 0.08 Mb ( 10376) G-vector shells 0.08 Mb ( 10241) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.69 Mb ( 1076, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.11 Mb ( 388, 2, 178) Arrays for rho mixing 4.50 Mb ( 36864, 8) Initial potential from superposition of free atoms starting charge 147.98990, renormalised to 148.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 4.5 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 = 6.39E-04, avg # of iterations = 1.6 total cpu time spent up to now is 52.6 secs total energy = -782.58260452 Ry Harris-Foulkes estimate = -783.23963475 Ry estimated scf accuracy < 0.96833717 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 4.7 total cpu time spent up to now is 81.5 secs total energy = -782.55793815 Ry Harris-Foulkes estimate = -783.38448649 Ry estimated scf accuracy < 2.06898593 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 5.0 negative rho (up, down): 1.259E-02 0.000E+00 total cpu time spent up to now is 117.6 secs total energy = -733.71880247 Ry Harris-Foulkes estimate = -796.99272268 Ry estimated scf accuracy < 75031.06891668 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 8.4 total cpu time spent up to now is 149.6 secs total energy = -782.80350585 Ry Harris-Foulkes estimate = -782.59070163 Ry estimated scf accuracy < 0.05498597 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 8.1 total cpu time spent up to now is 187.1 secs total energy = -782.95938256 Ry Harris-Foulkes estimate = -782.83682958 Ry estimated scf accuracy < 0.08194192 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 209.8 secs total energy = -782.92261184 Ry Harris-Foulkes estimate = -783.02294958 Ry estimated scf accuracy < 6.77055918 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 232.7 secs total energy = -782.98818156 Ry Harris-Foulkes estimate = -782.98660492 Ry estimated scf accuracy < 0.06859872 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 251.4 secs total energy = -782.98551278 Ry Harris-Foulkes estimate = -782.99139911 Ry estimated scf accuracy < 0.34838859 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 270.3 secs total energy = -782.98866392 Ry Harris-Foulkes estimate = -782.98883706 Ry estimated scf accuracy < 0.07184816 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 287.6 secs total energy = -782.98868067 Ry Harris-Foulkes estimate = -782.98878969 Ry estimated scf accuracy < 0.06646954 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 305.6 secs total energy = -782.98788811 Ry Harris-Foulkes estimate = -782.98957188 Ry estimated scf accuracy < 0.14470321 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 324.0 secs total energy = -782.97893009 Ry Harris-Foulkes estimate = -782.98871863 Ry estimated scf accuracy < 0.05988370 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 346.4 secs total energy = -782.93360080 Ry Harris-Foulkes estimate = -783.03711774 Ry estimated scf accuracy < 5.29633492 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 368.7 secs total energy = -782.96460854 Ry Harris-Foulkes estimate = -783.01020800 Ry estimated scf accuracy < 2.42893380 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.1 total cpu time spent up to now is 389.4 secs total energy = -782.98805991 Ry Harris-Foulkes estimate = -782.98801760 Ry estimated scf accuracy < 0.00034394 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 411.4 secs total energy = -782.98808697 Ry Harris-Foulkes estimate = -782.98815178 Ry estimated scf accuracy < 0.00335931 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.1 total cpu time spent up to now is 432.2 secs total energy = -782.98800627 Ry Harris-Foulkes estimate = -782.98824514 Ry estimated scf accuracy < 0.01142827 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 452.5 secs total energy = -782.98811823 Ry Harris-Foulkes estimate = -782.98813497 Ry estimated scf accuracy < 0.00056497 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 471.5 secs total energy = -782.98812005 Ry Harris-Foulkes estimate = -782.98813653 Ry estimated scf accuracy < 0.00073165 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 489.7 secs total energy = -782.98812611 Ry Harris-Foulkes estimate = -782.98812799 Ry estimated scf accuracy < 0.00003806 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 510.3 secs total energy = -782.98811824 Ry Harris-Foulkes estimate = -782.98813708 Ry estimated scf accuracy < 0.00088253 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 531.2 secs total energy = -782.98812633 Ry Harris-Foulkes estimate = -782.98812773 Ry estimated scf accuracy < 0.00000491 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 553.8 secs total energy = -782.98812299 Ry Harris-Foulkes estimate = -782.98813218 Ry estimated scf accuracy < 0.00039378 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 576.0 secs total energy = -782.98812743 Ry Harris-Foulkes estimate = -782.98812746 Ry estimated scf accuracy < 0.00000114 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 594.9 secs total energy = -782.98812746 Ry Harris-Foulkes estimate = -782.98812749 Ry estimated scf accuracy < 0.00000156 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 1.8 total cpu time spent up to now is 612.9 secs total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812748 Ry estimated scf accuracy < 0.00000029 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 631.5 secs total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812748 Ry estimated scf accuracy < 0.00000021 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 649.9 secs total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812748 Ry estimated scf accuracy < 0.00000023 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 668.4 secs total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812748 Ry estimated scf accuracy < 0.00000019 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 686.9 secs total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812748 Ry estimated scf accuracy < 0.00000018 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.4 total cpu time spent up to now is 704.5 secs total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812747 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 722.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19203 PWs) bands (ev): -9.8760 -9.8760 -9.3950 -9.3950 -9.2182 -9.2182 -8.6883 -8.6883 -8.6384 -8.6384 -8.5727 -8.5727 -7.9981 -7.9981 -7.5274 -7.5274 -7.3670 -7.3670 -6.5281 -6.5281 -6.4236 -6.4236 -6.4229 -6.4229 -6.3640 -6.3640 -6.3617 -6.3617 -6.3464 -6.3464 -6.3462 -6.3462 -6.3411 -6.3411 -6.3281 -6.3281 -6.1645 -6.1645 -6.1168 -6.1168 -6.0390 -6.0390 -6.0344 -6.0344 -4.1915 -4.1915 -4.1894 -4.1894 -4.1859 -4.1859 -4.1720 -4.1720 -4.1709 -4.1709 -4.1648 -4.1648 -4.1631 -4.1631 -4.1584 -4.1584 -4.1501 -4.1501 -4.1441 -4.1441 -4.1436 -4.1436 -4.1323 -4.1323 -2.0692 -2.0692 -1.7765 -1.7765 -1.0512 -1.0512 -0.8887 -0.8887 -0.4430 -0.4430 -0.1349 -0.1349 0.1661 0.1661 0.2600 0.2600 0.4851 0.4851 0.5644 0.5644 0.7211 0.7211 0.7632 0.7632 0.9387 0.9387 1.0665 1.0665 1.1637 1.1637 1.3698 1.3698 1.5607 1.5607 1.6174 1.6174 2.0252 2.0252 2.0978 2.0978 2.4786 2.4786 2.6057 2.6057 2.7916 2.7916 2.8471 2.8471 2.8826 2.8826 3.0935 3.0935 3.3739 3.3739 3.4451 3.4451 3.4545 3.4545 3.5369 3.5369 3.6979 3.6979 3.9856 3.9856 4.4771 4.4771 4.5851 4.5851 4.6122 4.6122 4.7402 4.7402 4.7967 4.7967 5.3932 5.3932 5.3950 5.3950 5.5148 5.5148 6.8123 6.8123 7.0500 7.0500 7.1478 7.1478 7.5605 7.5605 7.8419 7.8419 8.1074 8.1074 8.3313 8.3313 8.3606 8.3606 8.5872 8.5872 8.8175 8.8175 8.9369 8.9369 9.0068 9.0068 9.2098 9.2098 9.3122 9.3122 9.4984 9.4984 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2705 ( 19216 PWs) bands (ev): -9.8056 -9.8056 -9.6100 -9.6100 -8.9782 -8.9782 -8.7322 -8.7322 -8.6591 -8.6591 -8.6011 -8.6011 -7.9517 -7.9517 -7.7869 -7.7869 -7.0001 -7.0001 -6.6348 -6.6348 -6.4388 -6.4388 -6.4223 -6.4223 -6.3755 -6.3755 -6.3659 -6.3659 -6.3506 -6.3506 -6.3395 -6.3395 -6.3280 -6.3280 -6.3173 -6.3173 -6.1984 -6.1984 -6.1404 -6.1404 -6.0672 -6.0672 -6.0131 -6.0131 -4.1916 -4.1916 -4.1882 -4.1882 -4.1789 -4.1789 -4.1746 -4.1746 -4.1700 -4.1700 -4.1646 -4.1646 -4.1627 -4.1627 -4.1610 -4.1610 -4.1537 -4.1537 -4.1485 -4.1485 -4.1381 -4.1381 -4.1335 -4.1335 -1.9428 -1.9428 -1.7887 -1.7887 -1.0698 -1.0698 -1.0044 -1.0044 -0.3283 -0.3283 -0.1139 -0.1139 0.0458 0.0458 0.1152 0.1152 0.3256 0.3256 0.5332 0.5332 0.6405 0.6405 0.8554 0.8554 1.0324 1.0324 1.0812 1.0812 1.2369 1.2369 1.5900 1.5900 1.6247 1.6247 1.7875 1.7875 2.0145 2.0145 2.1994 2.1994 2.3522 2.3522 2.5281 2.5281 2.6554 2.6554 2.7623 2.7623 3.0427 3.0427 3.1399 3.1399 3.3610 3.3610 3.4601 3.4601 3.5010 3.5010 3.6463 3.6463 3.9320 3.9320 4.0025 4.0025 4.2398 4.2398 4.3782 4.3782 4.4643 4.4643 4.5804 4.5804 4.7644 4.7644 5.0519 5.0519 5.3866 5.3866 5.4735 5.4735 7.1615 7.1615 7.2853 7.2853 7.3962 7.3962 7.5758 7.5758 7.8525 7.8525 8.0309 8.0309 8.3385 8.3385 8.4678 8.4678 8.5416 8.5416 8.6836 8.6836 8.9407 8.9407 9.0531 9.0531 9.1841 9.1841 9.2480 9.2480 9.3712 9.3712 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4357-0.1033 ( 19238 PWs) bands (ev): -9.7684 -9.7684 -9.5504 -9.5504 -9.0222 -9.0222 -8.7688 -8.7688 -8.6539 -8.6539 -8.6036 -8.6036 -8.0110 -8.0110 -7.8438 -7.8438 -6.9675 -6.9675 -6.6157 -6.6157 -6.4319 -6.4319 -6.4192 -6.4192 -6.3865 -6.3865 -6.3619 -6.3619 -6.3527 -6.3527 -6.3478 -6.3478 -6.3349 -6.3349 -6.3154 -6.3154 -6.2204 -6.2204 -6.1242 -6.1242 -6.0363 -6.0363 -5.9899 -5.9899 -4.1987 -4.1987 -4.1892 -4.1892 -4.1837 -4.1837 -4.1794 -4.1794 -4.1737 -4.1737 -4.1702 -4.1702 -4.1654 -4.1654 -4.1608 -4.1608 -4.1559 -4.1559 -4.1504 -4.1504 -4.1464 -4.1464 -4.1412 -4.1412 -1.9743 -1.9743 -1.6928 -1.6928 -1.0270 -1.0270 -0.9449 -0.9449 -0.3925 -0.3925 -0.1483 -0.1483 -0.1216 -0.1216 0.0214 0.0214 0.2172 0.2172 0.5225 0.5225 0.5899 0.5899 0.9507 0.9507 1.0966 1.0966 1.2461 1.2461 1.4046 1.4046 1.4789 1.4789 1.8507 1.8507 1.9701 1.9701 1.9998 1.9998 2.2448 2.2448 2.3018 2.3018 2.4527 2.4527 2.7407 2.7407 2.8578 2.8578 3.1085 3.1085 3.1975 3.1975 3.2606 3.2606 3.4396 3.4396 3.6851 3.6851 3.7848 3.7848 3.9484 3.9484 4.0847 4.0847 4.3032 4.3032 4.4331 4.4331 4.5548 4.5548 4.6348 4.6348 4.7534 4.7534 4.9324 4.9324 5.0184 5.0184 5.2314 5.2314 7.0407 7.0407 7.2404 7.2404 7.3741 7.3741 7.4875 7.4875 7.6275 7.6275 7.8120 7.8120 7.9898 7.9898 8.1166 8.1166 8.3487 8.3487 8.5901 8.5901 8.7548 8.7548 8.9762 8.9762 9.1318 9.1318 9.2595 9.2595 9.4493 9.4493 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4357 0.1672 ( 19243 PWs) bands (ev): -9.8075 -9.8075 -9.3767 -9.3767 -9.2535 -9.2535 -8.6854 -8.6854 -8.6331 -8.6331 -8.6258 -8.6258 -8.0616 -8.0616 -7.5526 -7.5526 -7.3535 -7.3535 -6.5124 -6.5124 -6.4228 -6.4228 -6.4109 -6.4109 -6.3798 -6.3798 -6.3579 -6.3579 -6.3541 -6.3541 -6.3443 -6.3443 -6.3393 -6.3393 -6.3145 -6.3145 -6.1457 -6.1457 -6.0885 -6.0885 -6.0536 -6.0536 -6.0395 -6.0395 -4.1996 -4.1996 -4.1880 -4.1880 -4.1846 -4.1846 -4.1789 -4.1789 -4.1750 -4.1750 -4.1716 -4.1716 -4.1662 -4.1662 -4.1606 -4.1606 -4.1558 -4.1558 -4.1516 -4.1516 -4.1448 -4.1448 -4.1394 -4.1394 -2.1787 -2.1787 -1.4934 -1.4934 -0.9776 -0.9776 -0.9250 -0.9250 -0.4030 -0.4030 -0.2285 -0.2285 -0.1263 -0.1263 0.0314 0.0314 0.3827 0.3827 0.5362 0.5362 0.6274 0.6274 0.7744 0.7744 0.9457 0.9457 1.2086 1.2086 1.3318 1.3318 1.6059 1.6059 1.7956 1.7956 1.9614 1.9614 2.0339 2.0339 2.2963 2.2963 2.3828 2.3828 2.5919 2.5919 2.7673 2.7673 2.9148 2.9148 2.9966 2.9966 3.1316 3.1316 3.2232 3.2232 3.5097 3.5097 3.5881 3.5881 3.7084 3.7084 3.9558 3.9558 4.2047 4.2047 4.3122 4.3122 4.3794 4.3794 4.5469 4.5469 4.6142 4.6142 4.6550 4.6550 5.0113 5.0113 5.1636 5.1636 5.2488 5.2488 6.8253 6.8253 7.1366 7.1366 7.2940 7.2940 7.4117 7.4117 7.6446 7.6446 7.8669 7.8669 8.1143 8.1143 8.2744 8.2744 8.4307 8.4307 8.6374 8.6374 8.8101 8.8101 8.9161 8.9161 9.0878 9.0878 9.3443 9.3443 9.4268 9.4268 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4357-0.3739 ( 19208 PWs) bands (ev): -9.7289 -9.7289 -9.6068 -9.6068 -9.0050 -9.0050 -8.7653 -8.7653 -8.6540 -8.6540 -8.6121 -8.6121 -8.0174 -8.0174 -7.8192 -7.8192 -6.9914 -6.9914 -6.5964 -6.5964 -6.4347 -6.4347 -6.4153 -6.4153 -6.3859 -6.3859 -6.3660 -6.3660 -6.3543 -6.3543 -6.3446 -6.3446 -6.3383 -6.3383 -6.3168 -6.3168 -6.1895 -6.1895 -6.1336 -6.1336 -6.0368 -6.0368 -6.0173 -6.0173 -4.1934 -4.1934 -4.1905 -4.1905 -4.1850 -4.1850 -4.1795 -4.1795 -4.1743 -4.1743 -4.1713 -4.1713 -4.1666 -4.1666 -4.1638 -4.1638 -4.1562 -4.1562 -4.1521 -4.1521 -4.1439 -4.1439 -4.1379 -4.1379 -2.0310 -2.0310 -1.5953 -1.5953 -1.0242 -1.0242 -0.9860 -0.9860 -0.3380 -0.3380 -0.2493 -0.2493 -0.1668 -0.1668 -0.0120 -0.0120 0.4244 0.4244 0.4695 0.4695 0.6440 0.6440 0.9814 0.9814 1.0626 1.0626 1.1059 1.1059 1.3303 1.3303 1.6135 1.6135 1.8253 1.8253 1.9534 1.9534 2.0604 2.0604 2.1509 2.1509 2.4655 2.4655 2.5102 2.5102 2.7410 2.7410 2.8298 2.8298 3.0205 3.0205 3.1150 3.1150 3.3057 3.3057 3.3700 3.3700 3.7639 3.7639 3.8223 3.8223 4.0612 4.0612 4.1741 4.1741 4.2902 4.2902 4.3393 4.3393 4.4682 4.4682 4.5867 4.5867 4.7138 4.7138 4.8334 4.8334 5.0782 5.0782 5.2576 5.2576 7.0664 7.0664 7.1396 7.1396 7.3243 7.3243 7.4007 7.4007 7.6355 7.6355 7.7623 7.7623 8.0933 8.0933 8.1712 8.1712 8.3876 8.3876 8.6415 8.6415 8.8409 8.8409 8.9702 8.9702 9.1758 9.1758 9.3475 9.3475 9.4443 9.4443 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2806-0.1033 ( 19238 PWs) bands (ev): -9.7684 -9.7684 -9.5504 -9.5504 -9.0222 -9.0222 -8.7688 -8.7688 -8.6539 -8.6539 -8.6036 -8.6036 -8.0110 -8.0110 -7.8438 -7.8438 -6.9675 -6.9675 -6.6157 -6.6157 -6.4319 -6.4319 -6.4192 -6.4192 -6.3865 -6.3865 -6.3619 -6.3619 -6.3527 -6.3527 -6.3478 -6.3478 -6.3349 -6.3349 -6.3154 -6.3154 -6.2204 -6.2204 -6.1243 -6.1243 -6.0363 -6.0363 -5.9899 -5.9899 -4.1987 -4.1987 -4.1892 -4.1892 -4.1837 -4.1837 -4.1794 -4.1794 -4.1737 -4.1737 -4.1702 -4.1702 -4.1654 -4.1654 -4.1608 -4.1608 -4.1559 -4.1559 -4.1504 -4.1504 -4.1464 -4.1464 -4.1412 -4.1412 -1.9743 -1.9743 -1.6928 -1.6928 -1.0270 -1.0270 -0.9449 -0.9449 -0.3925 -0.3925 -0.1483 -0.1483 -0.1216 -0.1216 0.0213 0.0213 0.2173 0.2173 0.5225 0.5225 0.5899 0.5899 0.9507 0.9507 1.0966 1.0966 1.2461 1.2461 1.4046 1.4046 1.4789 1.4789 1.8507 1.8507 1.9701 1.9701 1.9998 1.9998 2.2448 2.2448 2.3018 2.3018 2.4527 2.4527 2.7407 2.7407 2.8578 2.8578 3.1085 3.1085 3.1975 3.1975 3.2606 3.2606 3.4396 3.4396 3.6851 3.6851 3.7848 3.7848 3.9484 3.9484 4.0847 4.0847 4.3032 4.3032 4.4331 4.4331 4.5548 4.5548 4.6348 4.6348 4.7534 4.7534 4.9324 4.9324 5.0184 5.0184 5.2314 5.2314 7.0407 7.0407 7.2404 7.2404 7.3741 7.3741 7.4875 7.4875 7.6275 7.6275 7.8120 7.8120 7.9898 7.9898 8.1166 8.1166 8.3487 8.3487 8.5901 8.5901 8.7548 8.7548 8.9762 8.9762 9.1318 9.1318 9.2595 9.2595 9.4493 9.4493 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2806 0.1672 ( 19243 PWs) bands (ev): -9.8075 -9.8075 -9.3767 -9.3767 -9.2535 -9.2535 -8.6854 -8.6854 -8.6331 -8.6331 -8.6258 -8.6258 -8.0616 -8.0616 -7.5526 -7.5526 -7.3535 -7.3535 -6.5124 -6.5124 -6.4228 -6.4228 -6.4109 -6.4109 -6.3798 -6.3798 -6.3579 -6.3579 -6.3541 -6.3541 -6.3443 -6.3443 -6.3393 -6.3393 -6.3145 -6.3145 -6.1457 -6.1457 -6.0885 -6.0885 -6.0536 -6.0536 -6.0395 -6.0395 -4.1996 -4.1996 -4.1880 -4.1880 -4.1846 -4.1846 -4.1789 -4.1789 -4.1750 -4.1750 -4.1716 -4.1716 -4.1662 -4.1662 -4.1606 -4.1606 -4.1558 -4.1558 -4.1516 -4.1516 -4.1448 -4.1448 -4.1394 -4.1394 -2.1787 -2.1787 -1.4934 -1.4934 -0.9776 -0.9776 -0.9250 -0.9250 -0.4030 -0.4030 -0.2285 -0.2285 -0.1263 -0.1263 0.0314 0.0314 0.3827 0.3827 0.5362 0.5362 0.6274 0.6274 0.7744 0.7744 0.9457 0.9457 1.2086 1.2086 1.3318 1.3318 1.6059 1.6059 1.7956 1.7956 1.9614 1.9614 2.0339 2.0339 2.2963 2.2963 2.3828 2.3828 2.5919 2.5919 2.7673 2.7673 2.9148 2.9148 2.9966 2.9966 3.1316 3.1316 3.2232 3.2232 3.5097 3.5097 3.5881 3.5881 3.7084 3.7084 3.9558 3.9558 4.2047 4.2047 4.3122 4.3122 4.3794 4.3794 4.5469 4.5469 4.6142 4.6142 4.6550 4.6550 5.0113 5.0113 5.1636 5.1636 5.2488 5.2488 6.8253 6.8253 7.1366 7.1366 7.2940 7.2940 7.4117 7.4117 7.6446 7.6446 7.8669 7.8669 8.1143 8.1143 8.2744 8.2744 8.4307 8.4307 8.6374 8.6374 8.8101 8.8101 8.9161 8.9161 9.0878 9.0878 9.3443 9.3443 9.4268 9.4268 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2806-0.3739 ( 19208 PWs) bands (ev): -9.7289 -9.7289 -9.6068 -9.6068 -9.0050 -9.0050 -8.7653 -8.7653 -8.6541 -8.6541 -8.6121 -8.6121 -8.0174 -8.0174 -7.8192 -7.8192 -6.9914 -6.9914 -6.5964 -6.5964 -6.4347 -6.4347 -6.4153 -6.4153 -6.3859 -6.3859 -6.3660 -6.3660 -6.3543 -6.3543 -6.3446 -6.3446 -6.3383 -6.3383 -6.3168 -6.3168 -6.1895 -6.1895 -6.1336 -6.1336 -6.0368 -6.0368 -6.0173 -6.0173 -4.1934 -4.1934 -4.1905 -4.1905 -4.1850 -4.1850 -4.1795 -4.1795 -4.1743 -4.1743 -4.1713 -4.1713 -4.1666 -4.1666 -4.1638 -4.1638 -4.1562 -4.1562 -4.1521 -4.1521 -4.1439 -4.1439 -4.1379 -4.1379 -2.0310 -2.0310 -1.5953 -1.5953 -1.0242 -1.0242 -0.9860 -0.9860 -0.3380 -0.3380 -0.2493 -0.2493 -0.1668 -0.1668 -0.0120 -0.0120 0.4245 0.4245 0.4695 0.4695 0.6440 0.6440 0.9814 0.9814 1.0626 1.0626 1.1059 1.1059 1.3303 1.3303 1.6135 1.6135 1.8253 1.8253 1.9534 1.9534 2.0604 2.0604 2.1509 2.1509 2.4655 2.4655 2.5102 2.5102 2.7410 2.7410 2.8298 2.8298 3.0205 3.0205 3.1150 3.1150 3.3057 3.3057 3.3700 3.3700 3.7639 3.7639 3.8223 3.8223 4.0612 4.0612 4.1741 4.1741 4.2902 4.2902 4.3393 4.3393 4.4682 4.4682 4.5867 4.5867 4.7138 4.7138 4.8334 4.8334 5.0782 5.0782 5.2576 5.2576 7.0664 7.0664 7.1396 7.1396 7.3243 7.3243 7.4007 7.4007 7.6355 7.6355 7.7623 7.7623 8.0933 8.0933 8.1712 8.1712 8.3876 8.3876 8.6415 8.6415 8.8409 8.8409 8.9702 8.9702 9.1758 9.1758 9.3475 9.3475 9.4443 9.4443 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1551-0.2066 ( 19236 PWs) bands (ev): -9.6905 -9.6905 -9.6465 -9.6465 -9.0434 -9.0434 -8.8079 -8.8079 -8.7114 -8.7114 -8.5657 -8.5657 -7.9855 -7.9855 -7.7769 -7.7769 -6.9858 -6.9858 -6.5819 -6.5819 -6.4580 -6.4580 -6.4291 -6.4291 -6.3924 -6.3924 -6.3711 -6.3711 -6.3527 -6.3527 -6.3456 -6.3456 -6.3305 -6.3305 -6.2900 -6.2900 -6.1604 -6.1604 -6.1199 -6.1199 -6.0081 -6.0081 -5.9512 -5.9512 -4.1919 -4.1919 -4.1856 -4.1856 -4.1820 -4.1820 -4.1758 -4.1758 -4.1696 -4.1696 -4.1648 -4.1648 -4.1620 -4.1620 -4.1585 -4.1585 -4.1540 -4.1540 -4.1503 -4.1503 -4.1350 -4.1350 -4.1260 -4.1260 -2.1133 -2.1133 -1.6368 -1.6368 -1.2695 -1.2695 -1.0083 -1.0083 -0.3582 -0.3582 -0.1146 -0.1146 -0.0998 -0.0998 0.1086 0.1086 0.3477 0.3477 0.5504 0.5504 0.5753 0.5753 0.8523 0.8523 0.8976 0.8976 0.9788 0.9788 1.3266 1.3266 1.3383 1.3383 1.8534 1.8534 1.9730 1.9730 2.0323 2.0323 2.0724 2.0724 2.3410 2.3410 2.5973 2.5973 2.7558 2.7558 2.7989 2.7989 3.1332 3.1332 3.3880 3.3880 3.4310 3.4310 3.4822 3.4822 3.5639 3.5639 3.6466 3.6466 3.8606 3.8606 4.1252 4.1252 4.3793 4.3793 4.5544 4.5544 4.6139 4.6139 4.7095 4.7095 4.8696 4.8696 4.9864 4.9864 5.0722 5.0722 5.3588 5.3588 6.9156 6.9156 7.1077 7.1077 7.3401 7.3401 7.4956 7.4956 7.6469 7.6469 7.9863 7.9863 8.1459 8.1459 8.3201 8.3201 8.3855 8.3855 8.5585 8.5585 9.0368 9.0368 9.1503 9.1503 9.2826 9.2826 9.3555 9.3555 9.5066 9.5066 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1551 0.0639 ( 19273 PWs) bands (ev): -9.7717 -9.7717 -9.5390 -9.5390 -9.0749 -9.0749 -8.7947 -8.7947 -8.6712 -8.6712 -8.6094 -8.6094 -7.9685 -7.9685 -7.8257 -7.8257 -6.9392 -6.9392 -6.6171 -6.6171 -6.4515 -6.4515 -6.4303 -6.4303 -6.3791 -6.3791 -6.3654 -6.3654 -6.3498 -6.3498 -6.3420 -6.3420 -6.3315 -6.3315 -6.3075 -6.3075 -6.1929 -6.1929 -6.1337 -6.1337 -5.9665 -5.9665 -5.9363 -5.9363 -4.1928 -4.1928 -4.1871 -4.1871 -4.1821 -4.1821 -4.1730 -4.1730 -4.1676 -4.1676 -4.1653 -4.1653 -4.1626 -4.1626 -4.1605 -4.1605 -4.1514 -4.1514 -4.1463 -4.1463 -4.1347 -4.1347 -4.1324 -4.1324 -2.0045 -2.0045 -1.7945 -1.7945 -1.1576 -1.1576 -1.1386 -1.1386 -0.3212 -0.3212 -0.1259 -0.1259 -0.0211 -0.0211 0.1869 0.1869 0.3101 0.3101 0.3373 0.3373 0.5824 0.5824 0.7237 0.7237 1.1362 1.1362 1.1800 1.1800 1.1992 1.1992 1.5588 1.5588 1.6077 1.6077 1.8108 1.8108 2.0315 2.0315 2.1691 2.1691 2.3141 2.3141 2.5803 2.5803 2.8391 2.8391 2.9632 2.9632 3.0659 3.0659 3.2975 3.2975 3.3386 3.3386 3.4615 3.4615 3.4942 3.4942 3.6761 3.6761 3.8148 3.8148 3.8738 3.8738 4.5470 4.5470 4.6733 4.6733 4.7394 4.7394 4.7941 4.7941 4.8590 4.8590 5.0568 5.0568 5.2277 5.2277 5.3124 5.3124 6.9477 6.9477 7.0625 7.0625 7.1457 7.1457 7.5283 7.5283 7.7012 7.7012 7.7941 7.7941 8.1980 8.1980 8.3196 8.3196 8.4353 8.4353 8.5780 8.5780 8.9188 8.9188 9.0605 9.0605 9.1289 9.1289 9.3001 9.3001 9.5310 9.5310 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1551-0.4772 ( 19289 PWs) bands (ev): -9.7779 -9.7779 -9.4209 -9.4209 -9.2938 -9.2938 -8.6991 -8.6991 -8.6840 -8.6840 -8.5965 -8.5965 -8.0213 -8.0213 -7.5114 -7.5114 -7.3481 -7.3481 -6.5206 -6.5206 -6.4451 -6.4451 -6.4087 -6.4087 -6.3902 -6.3902 -6.3701 -6.3701 -6.3505 -6.3505 -6.3446 -6.3446 -6.3359 -6.3359 -6.2627 -6.2627 -6.1009 -6.1009 -6.0842 -6.0842 -6.0197 -6.0197 -6.0063 -6.0063 -4.1885 -4.1885 -4.1870 -4.1870 -4.1801 -4.1801 -4.1780 -4.1780 -4.1682 -4.1682 -4.1670 -4.1670 -4.1630 -4.1630 -4.1592 -4.1592 -4.1516 -4.1516 -4.1467 -4.1467 -4.1369 -4.1369 -4.1286 -4.1286 -2.2373 -2.2373 -1.5761 -1.5761 -1.2228 -1.2228 -0.9107 -0.9107 -0.3200 -0.3200 -0.2280 -0.2280 -0.1113 -0.1113 0.2258 0.2258 0.3231 0.3231 0.4537 0.4537 0.5679 0.5679 0.6673 0.6673 0.8063 0.8063 1.1555 1.1555 1.2951 1.2951 1.5350 1.5350 1.7394 1.7394 1.8275 1.8275 1.9659 1.9659 2.3290 2.3290 2.4517 2.4517 2.5317 2.5317 2.8777 2.8777 2.9155 2.9155 3.1788 3.1788 3.2756 3.2756 3.3603 3.3603 3.4160 3.4160 3.4928 3.4928 3.6299 3.6299 3.9468 3.9468 4.1390 4.1390 4.3319 4.3319 4.5699 4.5699 4.6022 4.6022 4.6683 4.6683 4.7067 4.7067 4.9293 4.9293 5.1615 5.1615 5.5037 5.5037 6.8897 6.8897 7.0208 7.0208 7.1599 7.1599 7.3270 7.3270 7.9074 7.9074 8.0885 8.0885 8.1221 8.1221 8.3834 8.3834 8.4878 8.4878 8.5554 8.5554 9.0012 9.0012 9.1032 9.1032 9.2487 9.2487 9.3325 9.3325 9.5110 9.5110 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7164 0.0000 ( 19244 PWs) bands (ev): -9.7540 -9.7540 -9.3782 -9.3782 -9.3012 -9.3012 -8.7236 -8.7236 -8.6877 -8.6877 -8.5780 -8.5780 -8.0772 -8.0772 -7.5351 -7.5351 -7.3478 -7.3478 -6.5064 -6.5064 -6.4507 -6.4507 -6.4086 -6.4086 -6.3772 -6.3772 -6.3659 -6.3659 -6.3519 -6.3519 -6.3478 -6.3478 -6.3395 -6.3395 -6.2725 -6.2725 -6.1108 -6.1108 -6.0810 -6.0810 -6.0602 -6.0602 -6.0045 -6.0045 -4.1936 -4.1936 -4.1895 -4.1895 -4.1831 -4.1831 -4.1812 -4.1812 -4.1763 -4.1763 -4.1735 -4.1735 -4.1650 -4.1650 -4.1615 -4.1615 -4.1558 -4.1558 -4.1503 -4.1503 -4.1435 -4.1435 -4.1372 -4.1372 -2.2476 -2.2476 -1.3786 -1.3786 -1.0806 -1.0806 -0.9517 -0.9517 -0.4582 -0.4582 -0.2841 -0.2841 -0.0365 -0.0365 0.0008 0.0008 0.2869 0.2869 0.4432 0.4432 0.6181 0.6181 0.7690 0.7690 0.8689 0.8689 1.1991 1.1991 1.4624 1.4624 1.6357 1.6357 1.7819 1.7819 2.0339 2.0339 2.0913 2.0913 2.2552 2.2552 2.3479 2.3479 2.6394 2.6394 2.8317 2.8317 3.0048 3.0048 3.1136 3.1136 3.1488 3.1488 3.2142 3.2142 3.4633 3.4633 3.6253 3.6253 3.8265 3.8265 4.1065 4.1065 4.1564 4.1564 4.2693 4.2693 4.4392 4.4392 4.5006 4.5006 4.6301 4.6301 4.8406 4.8406 4.9099 4.9099 4.9677 4.9677 5.1078 5.1078 6.8536 6.8536 7.0987 7.0987 7.2147 7.2147 7.2606 7.2606 7.5594 7.5594 7.9350 7.9350 8.0779 8.0779 8.2824 8.2824 8.4392 8.4392 8.5228 8.5228 8.8831 8.8831 8.9098 8.9098 9.1454 9.1454 9.2873 9.2873 9.4274 9.4274 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7164 0.2705 ( 19257 PWs) bands (ev): -9.7093 -9.7093 -9.5726 -9.5726 -9.0482 -9.0482 -8.8073 -8.8073 -8.6632 -8.6632 -8.6099 -8.6099 -8.0269 -8.0269 -7.8358 -7.8358 -6.9582 -6.9582 -6.5886 -6.5886 -6.4468 -6.4468 -6.4339 -6.4339 -6.3757 -6.3757 -6.3587 -6.3587 -6.3512 -6.3512 -6.3470 -6.3470 -6.3401 -6.3401 -6.3103 -6.3103 -6.1798 -6.1798 -6.1496 -6.1496 -5.9961 -5.9961 -5.9608 -5.9608 -4.1943 -4.1943 -4.1896 -4.1896 -4.1852 -4.1852 -4.1830 -4.1830 -4.1757 -4.1757 -4.1707 -4.1707 -4.1655 -4.1655 -4.1610 -4.1610 -4.1537 -4.1537 -4.1499 -4.1499 -4.1434 -4.1434 -4.1377 -4.1377 -2.0567 -2.0567 -1.6319 -1.6319 -1.0625 -1.0625 -0.9918 -0.9918 -0.4017 -0.4017 -0.2895 -0.2895 -0.1010 -0.1010 0.0293 0.0293 0.3071 0.3071 0.4303 0.4303 0.6595 0.6595 0.7553 0.7553 1.1344 1.1344 1.2111 1.2111 1.3227 1.3227 1.6206 1.6206 1.7271 1.7271 1.9004 1.9004 2.0484 2.0484 2.2340 2.2340 2.5588 2.5588 2.6675 2.6675 2.8818 2.8818 2.9352 2.9352 3.0791 3.0791 3.1557 3.1557 3.2592 3.2592 3.4988 3.4988 3.5816 3.5816 3.7491 3.7491 3.9484 3.9484 4.1192 4.1192 4.3655 4.3655 4.4100 4.4100 4.5325 4.5325 4.7070 4.7070 4.7978 4.7978 4.8754 4.8754 5.0170 5.0170 5.1842 5.1842 6.9626 6.9626 7.1101 7.1101 7.3208 7.3208 7.4149 7.4149 7.5778 7.5778 7.7542 7.7542 7.9668 7.9668 8.1945 8.1945 8.4221 8.4221 8.4684 8.4684 8.8651 8.8651 8.9775 8.9775 9.0935 9.0935 9.2823 9.2823 9.4058 9.4058 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7164-0.2705 ( 19257 PWs) bands (ev): -9.7093 -9.7093 -9.5726 -9.5726 -9.0482 -9.0482 -8.8073 -8.8073 -8.6632 -8.6632 -8.6099 -8.6099 -8.0269 -8.0269 -7.8358 -7.8358 -6.9582 -6.9582 -6.5886 -6.5886 -6.4468 -6.4468 -6.4339 -6.4339 -6.3757 -6.3757 -6.3587 -6.3587 -6.3512 -6.3512 -6.3470 -6.3470 -6.3401 -6.3401 -6.3103 -6.3103 -6.1798 -6.1798 -6.1496 -6.1496 -5.9961 -5.9961 -5.9608 -5.9608 -4.1943 -4.1943 -4.1896 -4.1896 -4.1852 -4.1852 -4.1830 -4.1830 -4.1757 -4.1757 -4.1707 -4.1707 -4.1655 -4.1655 -4.1610 -4.1610 -4.1537 -4.1537 -4.1499 -4.1499 -4.1434 -4.1434 -4.1377 -4.1377 -2.0567 -2.0567 -1.6319 -1.6319 -1.0625 -1.0625 -0.9918 -0.9918 -0.4017 -0.4017 -0.2895 -0.2895 -0.1010 -0.1010 0.0293 0.0293 0.3071 0.3071 0.4303 0.4303 0.6595 0.6595 0.7553 0.7553 1.1344 1.1344 1.2111 1.2111 1.3227 1.3227 1.6206 1.6206 1.7271 1.7271 1.9004 1.9004 2.0484 2.0484 2.2340 2.2340 2.5588 2.5588 2.6675 2.6675 2.8818 2.8818 2.9352 2.9352 3.0791 3.0791 3.1557 3.1557 3.2592 3.2592 3.4988 3.4988 3.5816 3.5816 3.7491 3.7491 3.9484 3.9484 4.1192 4.1192 4.3655 4.3655 4.4100 4.4100 4.5325 4.5325 4.7070 4.7070 4.7978 4.7978 4.8754 4.8754 5.0170 5.0170 5.1842 5.1842 6.9626 6.9626 7.1101 7.1101 7.3208 7.3208 7.4149 7.4149 7.5778 7.5778 7.7542 7.7542 7.9668 7.9668 8.1945 8.1945 8.4221 8.4221 8.4684 8.4684 8.8651 8.8651 8.9775 8.9775 9.0935 9.0935 9.2823 9.2823 9.4058 9.4058 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9092 ev ! total energy = -782.98812747 Ry Harris-Foulkes estimate = -782.98812747 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.91412877 Ry hartree contribution = 159.31559095 Ry xc contribution = -230.26837608 Ry ewald contribution = -549.12121357 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file Tl2B2Se7.save init_run : 14.34s CPU 10.05s WALL ( 1 calls) electrons : 992.52s CPU 710.59s WALL ( 1 calls) Called by init_run: wfcinit : 11.24s CPU 7.60s WALL ( 1 calls) potinit : 0.63s CPU 0.56s WALL ( 1 calls) Called by electrons: c_bands : 733.18s CPU 570.49s WALL ( 33 calls) sum_band : 235.96s CPU 125.83s WALL ( 33 calls) v_of_rho : 1.84s CPU 0.94s WALL ( 33 calls) v_h : 0.14s CPU 0.07s WALL ( 33 calls) v_xc : 1.71s CPU 0.87s WALL ( 33 calls) newd : 19.56s CPU 12.32s WALL ( 33 calls) mix_rho : 1.41s CPU 0.73s WALL ( 33 calls) Called by c_bands: init_us_2 : 3.64s CPU 1.95s WALL ( 938 calls) cegterg : 695.19s CPU 550.45s WALL ( 462 calls) Called by sum_band: sum_band:bec : 11.65s CPU 5.95s WALL ( 462 calls) addusdens : 15.93s CPU 10.69s WALL ( 33 calls) Called by *egterg: h_psi : 483.14s CPU 342.59s WALL ( 1739 calls) s_psi : 34.24s CPU 34.00s WALL ( 1739 calls) g_psi : 0.92s CPU 0.94s WALL ( 1263 calls) cdiaghg : 82.39s CPU 83.68s WALL ( 1711 calls) cegterg:over : 32.13s CPU 32.01s WALL ( 1263 calls) cegterg:upda : 25.64s CPU 25.71s WALL ( 1263 calls) cegterg:last : 12.46s CPU 12.47s WALL ( 476 calls) cdiaghg:chol : 5.25s CPU 5.52s WALL ( 1711 calls) cdiaghg:inve : 3.98s CPU 4.08s WALL ( 1711 calls) cdiaghg:para : 7.49s CPU 7.56s WALL ( 3422 calls) Called by h_psi: h_psi:vloc : 408.22s CPU 270.85s WALL ( 1739 calls) h_psi:vnl : 71.00s CPU 68.87s WALL ( 1739 calls) add_vuspsi : 31.60s CPU 31.51s WALL ( 1739 calls) General routines calbec : 78.54s CPU 57.33s WALL ( 2201 calls) fft : 5.29s CPU 2.77s WALL ( 1017 calls) ffts : 0.52s CPU 0.28s WALL ( 264 calls) fftw : 490.61s CPU 305.50s WALL ( 957144 calls) interpolate : 1.51s CPU 0.78s WALL ( 264 calls) Parallel routines fft_scatter : 164.77s CPU 112.68s WALL ( 958425 calls) PWSCF : 16m55.32s CPU 12m13.00s WALL This run was terminated on: 19: 9: 5 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=