Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 28 9 1431 919 158 Max 39 29 10 1436 946 162 Sum 2785 2087 649 103231 66983 11543 bravais-lattice index = 14 lattice parameter (alat) = 12.9974 a.u. unit-cell volume = 1645.7322 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.997424 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.249060 celldm(5)= -0.249060 celldm(6)= -0.501880 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.501880 0.864937 0.000000 ) a(3) = ( -0.249060 -0.432469 0.866568 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.580250 0.576989 ) b(2) = ( 0.000000 1.156153 0.576989 ) b(3) = ( 0.000000 0.000000 1.153978 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2490601 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4324687 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2490601 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4324687 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2884944), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5769888), wk = 0.0156250 k( 4) = ( 0.0000000 0.2890383 0.1442472), wk = 0.0625000 k( 5) = ( 0.0000000 0.2890383 0.4327416), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5780765 -0.2884944), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5780765 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1450625 0.1442472), wk = 0.0625000 k( 9) = ( 0.2500000 0.1450625 0.4327416), wk = 0.0625000 k( 10) = ( 0.2500000 0.4341007 0.2884944), wk = 0.0625000 k( 11) = ( 0.2500000 0.4341007 0.5769888), wk = 0.0312500 k( 12) = ( 0.2500000 0.4341007 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4330141 -0.1442472), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4330141 -0.7212361), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1439758 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1439758 0.2884944), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1439758 -0.5769888), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2901249 -0.2884944), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2901249 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 -0.0010867 -0.1442472), wk = 0.0625000 k( 21) = ( -0.5000000 -0.0010867 -0.7212361), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8682015 -0.5769888), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8682015 -0.2884944), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8682015 -1.1539777), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 103231 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 66983 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 242, 92) NL pseudopotentials 0.50 Mb ( 121, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1436) G-vector shells 0.01 Mb ( 667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 242, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 75.98974, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 55.1 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 = 1.64E-04, avg # of iterations = 7.0 total cpu time spent up to now is 27.6 secs total energy = -689.31539214 Ry Harris-Foulkes estimate = -689.39201812 Ry estimated scf accuracy < 0.12742919 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 4.8 total cpu time spent up to now is 40.1 secs total energy = -689.34127573 Ry Harris-Foulkes estimate = -689.37308746 Ry estimated scf accuracy < 0.05378422 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 5.4 total cpu time spent up to now is 51.4 secs total energy = -689.35513211 Ry Harris-Foulkes estimate = -689.35649996 Ry estimated scf accuracy < 0.00293874 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 5.0 total cpu time spent up to now is 63.0 secs total energy = -689.35552846 Ry Harris-Foulkes estimate = -689.35633099 Ry estimated scf accuracy < 0.00194113 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 3.4 total cpu time spent up to now is 72.4 secs total energy = -689.35295875 Ry Harris-Foulkes estimate = -689.35890951 Ry estimated scf accuracy < 0.29348784 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 3.0 total cpu time spent up to now is 81.4 secs total energy = -689.35596872 Ry Harris-Foulkes estimate = -689.35596507 Ry estimated scf accuracy < 0.00005280 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 1.7 total cpu time spent up to now is 88.6 secs total energy = -689.35597261 Ry Harris-Foulkes estimate = -689.35597177 Ry estimated scf accuracy < 0.00000078 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.3 total cpu time spent up to now is 100.1 secs total energy = -689.35597309 Ry Harris-Foulkes estimate = -689.35597308 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 108.7 secs total energy = -689.35597311 Ry Harris-Foulkes estimate = -689.35597311 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 1.8 total cpu time spent up to now is 115.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8309 PWs) bands (ev): -8.4860 -8.4860 -8.4669 -8.4669 -8.4579 -8.4579 -8.4548 -8.4548 -8.0596 -8.0596 -8.0183 -8.0183 -8.0094 -8.0094 -7.9844 -7.9844 -7.9808 -7.9808 -7.9742 -7.9742 -5.5630 -5.5630 -5.5083 -5.5083 -5.4888 -5.4888 -5.4882 -5.4882 -5.3681 -5.3681 -3.9863 -3.9863 -3.7545 -3.7545 -3.5688 -3.5688 -3.4525 -3.4525 -3.2712 -3.2712 -3.2395 -3.2395 -3.1465 -3.1465 -3.0954 -3.0954 -3.0766 -3.0766 0.1979 0.1979 0.7082 0.7082 2.4819 2.4819 2.4960 2.4960 2.5009 2.5009 3.0445 3.0445 3.1052 3.1052 3.2373 3.2373 3.3912 3.3912 3.9031 3.9031 5.2514 5.2514 5.8870 5.8870 5.9665 5.9665 6.2287 6.2287 9.0261 9.0261 9.4657 9.4657 9.5210 9.5210 9.5292 9.5292 10.0939 10.0939 10.6611 10.6611 10.9301 10.9301 11.8706 11.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2885 ( 8416 PWs) bands (ev): -8.4861 -8.4861 -8.4669 -8.4669 -8.4581 -8.4581 -8.4545 -8.4545 -8.0598 -8.0598 -8.0184 -8.0184 -8.0089 -8.0089 -7.9846 -7.9846 -7.9809 -7.9809 -7.9746 -7.9746 -5.5597 -5.5597 -5.5086 -5.5086 -5.4879 -5.4879 -5.4832 -5.4832 -5.2277 -5.2277 -4.0250 -4.0250 -3.8238 -3.8238 -3.6037 -3.6037 -3.4527 -3.4527 -3.2800 -3.2800 -3.2714 -3.2714 -3.1817 -3.1817 -3.1468 -3.1468 -3.1143 -3.1143 0.2812 0.2812 0.5415 0.5415 1.8420 1.8420 2.0505 2.0505 2.7818 2.7818 3.2486 3.2486 3.6314 3.6314 3.8349 3.8349 4.1731 4.1731 4.3340 4.3340 4.9936 4.9936 5.5779 5.5779 6.1792 6.1792 6.4097 6.4097 8.3510 8.3510 8.4357 8.4357 8.7789 8.7789 9.8357 9.8357 9.9207 9.9207 10.4862 10.4862 10.8583 10.8583 11.3218 11.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5770 ( 8384 PWs) bands (ev): -8.4861 -8.4861 -8.4669 -8.4669 -8.4582 -8.4582 -8.4540 -8.4540 -8.0597 -8.0597 -8.0183 -8.0183 -8.0081 -8.0081 -7.9846 -7.9846 -7.9808 -7.9808 -7.9747 -7.9747 -5.5580 -5.5580 -5.5072 -5.5072 -5.4834 -5.4834 -5.4832 -5.4832 -5.0236 -5.0236 -4.1640 -4.1640 -3.9376 -3.9376 -3.5753 -3.5753 -3.4527 -3.4527 -3.3366 -3.3366 -3.2715 -3.2715 -3.2064 -3.2064 -3.1607 -3.1607 -3.1601 -3.1601 0.4066 0.4066 0.5306 0.5306 1.2221 1.2221 1.8225 1.8225 3.1558 3.1558 3.4685 3.4685 3.8942 3.8942 4.4718 4.4718 4.7791 4.7791 4.8294 4.8294 5.1760 5.1760 5.7263 5.7263 5.8525 5.8525 6.0816 6.0816 7.6889 7.6889 8.0000 8.0000 8.6243 8.6243 8.9669 8.9669 9.1128 9.1128 10.0821 10.0821 11.2914 11.2915 11.4033 11.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2890 0.1442 ( 8378 PWs) bands (ev): -8.4848 -8.4848 -8.4740 -8.4740 -8.4517 -8.4517 -8.4507 -8.4507 -8.0565 -8.0565 -8.0191 -8.0191 -8.0100 -8.0100 -7.9875 -7.9875 -7.9815 -7.9815 -7.9770 -7.9770 -5.5449 -5.5449 -5.5098 -5.5098 -5.4913 -5.4913 -5.4812 -5.4812 -5.1445 -5.1445 -4.1100 -4.1100 -3.7754 -3.7754 -3.6949 -3.6949 -3.4215 -3.4215 -3.2893 -3.2893 -3.2606 -3.2606 -3.2094 -3.2094 -3.1589 -3.1589 -3.1412 -3.1412 0.3526 0.3526 0.6276 0.6276 1.5116 1.5116 2.0410 2.0410 2.8073 2.8073 3.0112 3.0112 3.6121 3.6121 4.1542 4.1542 4.2827 4.2827 4.9461 4.9461 5.2420 5.2420 5.5065 5.5065 5.7146 5.7146 6.2044 6.2044 8.2569 8.2569 8.9862 8.9862 9.3081 9.3081 9.4761 9.4761 9.7479 9.7479 10.3617 10.3617 10.9082 10.9082 11.2543 11.2543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2890 0.4327 ( 8394 PWs) bands (ev): -8.4847 -8.4847 -8.4742 -8.4742 -8.4513 -8.4513 -8.4508 -8.4508 -8.0566 -8.0566 -8.0187 -8.0187 -8.0100 -8.0100 -7.9873 -7.9873 -7.9815 -7.9815 -7.9772 -7.9772 -5.5447 -5.5447 -5.5081 -5.5081 -5.4856 -5.4856 -5.4826 -5.4826 -4.9211 -4.9211 -4.1471 -4.1471 -3.9768 -3.9768 -3.7028 -3.7028 -3.4196 -3.4196 -3.3314 -3.3314 -3.2683 -3.2683 -3.2340 -3.2340 -3.2170 -3.2170 -3.1685 -3.1685 0.4246 0.4246 0.6377 0.6377 1.3047 1.3047 1.5408 1.5408 3.1361 3.1361 3.8185 3.8185 4.0251 4.0251 4.3209 4.3209 4.6943 4.6943 4.9371 4.9371 5.1559 5.1559 5.4417 5.4417 5.8185 5.8185 6.2049 6.2049 7.5215 7.5215 8.3508 8.3508 9.1108 9.1108 9.4399 9.4399 9.6384 9.6384 10.3289 10.3289 10.5548 10.5548 10.7114 10.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5781-0.2885 ( 8368 PWs) bands (ev): -8.4808 -8.4808 -8.4808 -8.4808 -8.4475 -8.4475 -8.4475 -8.4475 -8.0415 -8.0415 -8.0415 -8.0415 -7.9937 -7.9937 -7.9937 -7.9937 -7.9828 -7.9828 -7.9828 -7.9828 -5.5193 -5.5193 -5.5193 -5.5193 -5.4846 -5.4846 -5.4846 -5.4846 -4.5776 -4.5776 -4.5776 -4.5776 -3.8282 -3.8282 -3.8282 -3.8282 -3.3348 -3.3348 -3.3348 -3.3348 -3.2959 -3.2959 -3.2959 -3.2959 -3.1938 -3.1938 -3.1938 -3.1938 0.6403 0.6403 0.6403 0.6403 1.2323 1.2323 1.2323 1.2323 3.4205 3.4205 3.4205 3.4205 4.2515 4.2515 4.2515 4.2515 4.9630 4.9630 4.9630 4.9630 5.5277 5.5277 5.5277 5.5277 5.8629 5.8629 5.8629 5.8629 8.0692 8.0692 8.0692 8.0692 9.1785 9.1785 9.1785 9.1785 9.9057 9.9057 9.9057 9.9057 10.8866 10.8867 10.8867 10.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5781-0.0000 ( 8404 PWs) bands (ev): -8.4810 -8.4810 -8.4807 -8.4807 -8.4477 -8.4477 -8.4474 -8.4474 -8.0416 -8.0416 -8.0415 -8.0415 -7.9938 -7.9938 -7.9937 -7.9937 -7.9830 -7.9830 -7.9827 -7.9827 -5.5214 -5.5214 -5.5166 -5.5166 -5.4902 -5.4902 -5.4793 -5.4793 -4.6802 -4.6802 -4.4487 -4.4487 -3.8639 -3.8639 -3.8154 -3.8154 -3.3436 -3.3436 -3.3239 -3.3239 -3.3090 -3.3090 -3.2720 -3.2720 -3.2318 -3.2318 -3.1808 -3.1808 0.7232 0.7232 0.7616 0.7616 0.8702 0.8702 1.4517 1.4517 3.1749 3.1749 3.4418 3.4418 4.1319 4.1319 4.5989 4.5989 4.8770 4.8770 5.0528 5.0528 5.3749 5.3749 5.6064 5.6064 5.7889 5.7889 6.0438 6.0438 7.6241 7.6241 8.4537 8.4537 9.1695 9.1695 9.4449 9.4449 9.9318 9.9318 10.1836 10.1836 10.2804 10.2804 10.6170 10.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1451 0.1442 ( 8378 PWs) bands (ev): -8.4848 -8.4848 -8.4740 -8.4740 -8.4517 -8.4517 -8.4507 -8.4507 -8.0565 -8.0565 -8.0191 -8.0191 -8.0100 -8.0100 -7.9875 -7.9875 -7.9815 -7.9815 -7.9770 -7.9770 -5.5449 -5.5449 -5.5098 -5.5098 -5.4913 -5.4913 -5.4812 -5.4812 -5.1445 -5.1445 -4.1100 -4.1100 -3.7754 -3.7754 -3.6949 -3.6949 -3.4215 -3.4215 -3.2893 -3.2893 -3.2606 -3.2606 -3.2094 -3.2094 -3.1589 -3.1589 -3.1412 -3.1412 0.3526 0.3526 0.6276 0.6276 1.5116 1.5116 2.0410 2.0410 2.8073 2.8073 3.0112 3.0112 3.6121 3.6121 4.1542 4.1542 4.2827 4.2827 4.9461 4.9461 5.2420 5.2420 5.5065 5.5065 5.7146 5.7146 6.2044 6.2044 8.2569 8.2569 8.9862 8.9862 9.3081 9.3081 9.4761 9.4761 9.7479 9.7479 10.3617 10.3617 10.9082 10.9082 11.2543 11.2543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1451 0.4327 ( 8394 PWs) bands (ev): -8.4847 -8.4847 -8.4742 -8.4742 -8.4513 -8.4513 -8.4508 -8.4508 -8.0566 -8.0566 -8.0187 -8.0187 -8.0100 -8.0100 -7.9873 -7.9873 -7.9815 -7.9815 -7.9772 -7.9772 -5.5447 -5.5447 -5.5081 -5.5081 -5.4856 -5.4856 -5.4826 -5.4826 -4.9211 -4.9211 -4.1471 -4.1471 -3.9768 -3.9768 -3.7028 -3.7028 -3.4196 -3.4196 -3.3314 -3.3314 -3.2683 -3.2683 -3.2340 -3.2340 -3.2170 -3.2170 -3.1685 -3.1685 0.4246 0.4246 0.6377 0.6377 1.3047 1.3047 1.5408 1.5408 3.1361 3.1361 3.8185 3.8185 4.0251 4.0251 4.3209 4.3209 4.6943 4.6943 4.9371 4.9371 5.1559 5.1559 5.4417 5.4417 5.8185 5.8185 6.2049 6.2049 7.5215 7.5215 8.3508 8.3508 9.1108 9.1108 9.4399 9.4399 9.6384 9.6384 10.3289 10.3289 10.5548 10.5548 10.7114 10.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4341 0.2885 ( 8404 PWs) bands (ev): -8.4810 -8.4810 -8.4807 -8.4807 -8.4477 -8.4477 -8.4474 -8.4474 -8.0416 -8.0416 -8.0415 -8.0415 -7.9938 -7.9938 -7.9937 -7.9937 -7.9830 -7.9830 -7.9827 -7.9827 -5.5214 -5.5214 -5.5166 -5.5166 -5.4902 -5.4902 -5.4793 -5.4793 -4.6802 -4.6802 -4.4487 -4.4487 -3.8639 -3.8639 -3.8154 -3.8154 -3.3436 -3.3436 -3.3239 -3.3239 -3.3090 -3.3090 -3.2720 -3.2720 -3.2318 -3.2318 -3.1808 -3.1808 0.7232 0.7232 0.7616 0.7616 0.8702 0.8702 1.4517 1.4517 3.1749 3.1749 3.4418 3.4418 4.1319 4.1319 4.5989 4.5989 4.8770 4.8770 5.0528 5.0528 5.3749 5.3749 5.6064 5.6064 5.7889 5.7889 6.0438 6.0438 7.6241 7.6241 8.4537 8.4537 9.1695 9.1695 9.4449 9.4449 9.9318 9.9318 10.1836 10.1836 10.2804 10.2804 10.6171 10.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4341 0.5770 ( 8400 PWs) bands (ev): -8.4809 -8.4809 -8.4809 -8.4809 -8.4475 -8.4475 -8.4475 -8.4475 -8.0415 -8.0415 -8.0415 -8.0415 -7.9937 -7.9937 -7.9937 -7.9937 -7.9828 -7.9828 -7.9828 -7.9828 -5.5204 -5.5204 -5.5204 -5.5204 -5.4841 -5.4841 -5.4841 -5.4841 -4.5372 -4.5372 -4.5372 -4.5372 -3.8744 -3.8744 -3.8744 -3.8744 -3.3394 -3.3394 -3.3394 -3.3394 -3.2888 -3.2888 -3.2888 -3.2888 -3.2228 -3.2228 -3.2228 -3.2228 0.9296 0.9296 0.9296 0.9296 1.0063 1.0063 1.0063 1.0063 3.7796 3.7796 3.7796 3.7796 4.1006 4.1006 4.1006 4.1006 4.6564 4.6564 4.6564 4.6564 5.3151 5.3151 5.3151 5.3151 5.9047 5.9047 5.9047 5.9047 7.9281 7.9281 7.9281 7.9281 9.7262 9.7262 9.7262 9.7262 10.2720 10.2720 10.2720 10.2720 10.7227 10.7227 10.7227 10.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4341 0.0000 ( 8370 PWs) bands (ev): -8.4812 -8.4812 -8.4805 -8.4805 -8.4477 -8.4477 -8.4472 -8.4472 -8.0416 -8.0416 -8.0414 -8.0414 -7.9938 -7.9938 -7.9937 -7.9937 -7.9832 -7.9832 -7.9825 -7.9825 -5.5219 -5.5219 -5.5115 -5.5115 -5.4972 -5.4972 -5.4750 -5.4750 -4.7921 -4.7921 -4.3414 -4.3414 -3.8514 -3.8514 -3.8052 -3.8052 -3.3474 -3.3474 -3.3206 -3.3206 -3.2981 -3.2981 -3.2672 -3.2672 -3.2336 -3.2336 -3.1718 -3.1718 0.5898 0.5898 0.6878 0.6878 0.9650 0.9650 1.6415 1.6415 2.8038 2.8038 2.8890 2.8890 4.5363 4.5363 4.5930 4.5930 5.1420 5.1420 5.1849 5.1849 5.4848 5.4848 5.7926 5.7926 6.1109 6.1109 6.2761 6.2761 7.6531 7.6531 8.4423 8.4423 8.7554 8.7554 9.1308 9.1308 9.4139 9.4139 9.9528 9.9528 10.2961 10.2961 10.3705 10.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.1442 ( 8394 PWs) bands (ev): -8.4847 -8.4847 -8.4742 -8.4742 -8.4513 -8.4513 -8.4508 -8.4508 -8.0566 -8.0566 -8.0187 -8.0187 -8.0100 -8.0100 -7.9873 -7.9873 -7.9815 -7.9815 -7.9772 -7.9772 -5.5447 -5.5447 -5.5081 -5.5081 -5.4856 -5.4856 -5.4826 -5.4826 -4.9211 -4.9211 -4.1471 -4.1471 -3.9768 -3.9768 -3.7028 -3.7028 -3.4196 -3.4196 -3.3314 -3.3314 -3.2683 -3.2683 -3.2340 -3.2340 -3.2170 -3.2170 -3.1685 -3.1685 0.4246 0.4246 0.6377 0.6377 1.3047 1.3047 1.5408 1.5408 3.1361 3.1361 3.8185 3.8185 4.0251 4.0251 4.3209 4.3209 4.6943 4.6943 4.9371 4.9371 5.1559 5.1559 5.4416 5.4416 5.8185 5.8185 6.2049 6.2049 7.5215 7.5215 8.3508 8.3508 9.1108 9.1108 9.4399 9.4399 9.6384 9.6384 10.3289 10.3289 10.5548 10.5548 10.7114 10.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.7212 ( 8393 PWs) bands (ev): -8.4844 -8.4844 -8.4743 -8.4743 -8.4509 -8.4509 -8.4509 -8.4509 -8.0565 -8.0565 -8.0182 -8.0182 -8.0100 -8.0100 -7.9871 -7.9871 -7.9816 -7.9816 -7.9774 -7.9774 -5.5442 -5.5442 -5.5018 -5.5018 -5.4898 -5.4898 -5.4788 -5.4788 -4.7074 -4.7074 -4.2031 -4.2031 -3.9366 -3.9366 -3.8949 -3.8949 -3.4097 -3.4097 -3.3661 -3.3661 -3.2785 -3.2785 -3.2567 -3.2567 -3.2411 -3.2411 -3.1867 -3.1867 0.1373 0.1373 0.5802 0.5802 1.0709 1.0709 1.7130 1.7130 3.6181 3.6181 3.7863 3.7863 4.1712 4.1712 4.6005 4.6005 4.9288 4.9288 5.2633 5.2633 5.3629 5.3629 5.6521 5.6521 5.9514 5.9514 6.3951 6.3951 7.6182 7.6182 8.3881 8.3881 8.5053 8.5053 8.8511 8.8511 9.1601 9.1601 9.7651 9.7651 10.3870 10.3870 10.5058 10.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1440 0.0000 ( 8416 PWs) bands (ev): -8.4861 -8.4861 -8.4669 -8.4669 -8.4581 -8.4581 -8.4545 -8.4545 -8.0598 -8.0598 -8.0184 -8.0184 -8.0089 -8.0089 -7.9846 -7.9846 -7.9809 -7.9809 -7.9746 -7.9746 -5.5597 -5.5597 -5.5086 -5.5086 -5.4879 -5.4879 -5.4832 -5.4832 -5.2277 -5.2277 -4.0250 -4.0250 -3.8238 -3.8238 -3.6037 -3.6037 -3.4527 -3.4527 -3.2800 -3.2800 -3.2714 -3.2714 -3.1817 -3.1817 -3.1468 -3.1468 -3.1143 -3.1143 0.2812 0.2812 0.5415 0.5415 1.8420 1.8420 2.0505 2.0505 2.7818 2.7818 3.2486 3.2486 3.6314 3.6314 3.8349 3.8349 4.1731 4.1731 4.3340 4.3340 4.9936 4.9936 5.5779 5.5779 6.1792 6.1792 6.4097 6.4097 8.3510 8.3510 8.4357 8.4357 8.7789 8.7789 9.8357 9.8357 9.9207 9.9207 10.4862 10.4862 10.8582 10.8582 11.3218 11.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1440 0.2885 ( 8377 PWs) bands (ev): -8.4860 -8.4860 -8.4669 -8.4669 -8.4581 -8.4581 -8.4540 -8.4540 -8.0597 -8.0597 -8.0184 -8.0184 -8.0082 -8.0082 -7.9845 -7.9845 -7.9808 -7.9808 -7.9746 -7.9746 -5.5586 -5.5586 -5.5068 -5.5068 -5.4875 -5.4875 -5.4817 -5.4817 -5.0853 -5.0853 -4.0325 -4.0325 -3.7997 -3.7997 -3.7440 -3.7440 -3.4528 -3.4528 -3.3196 -3.3196 -3.2719 -3.2719 -3.2025 -3.2025 -3.1925 -3.1925 -3.1510 -3.1510 0.1920 0.1920 0.3248 0.3248 1.5235 1.5235 2.3156 2.3156 2.8325 2.8325 3.4977 3.4977 3.9391 3.9391 4.3275 4.3275 4.5015 4.5015 5.0117 5.0117 5.2039 5.2039 5.2608 5.2608 5.8226 5.8226 6.2731 6.2731 7.6891 7.6891 8.2586 8.2586 8.9407 8.9407 9.5854 9.5854 10.1261 10.1261 10.3953 10.3953 10.6901 10.6901 10.8093 10.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1440-0.5770 ( 8374 PWs) bands (ev): -8.4859 -8.4859 -8.4670 -8.4670 -8.4582 -8.4582 -8.4536 -8.4536 -8.0596 -8.0596 -8.0184 -8.0184 -8.0075 -8.0075 -7.9846 -7.9846 -7.9809 -7.9809 -7.9748 -7.9748 -5.5579 -5.5579 -5.5031 -5.5031 -5.4839 -5.4839 -5.4835 -5.4835 -4.8825 -4.8825 -4.1006 -4.1006 -3.9487 -3.9487 -3.7284 -3.7284 -3.4529 -3.4529 -3.3701 -3.3701 -3.2722 -3.2722 -3.2309 -3.2309 -3.2109 -3.2109 -3.1767 -3.1767 0.1311 0.1311 0.1688 0.1688 1.2373 1.2373 2.3598 2.3598 3.2279 3.2279 4.1108 4.1108 4.2484 4.2484 4.3979 4.3979 4.6816 4.6816 5.0821 5.0821 5.2557 5.2557 5.5711 5.5711 5.8352 5.8352 6.3845 6.3845 7.1595 7.1595 7.7533 7.7533 8.9995 8.9995 9.1788 9.1788 9.5554 9.5554 10.0766 10.0766 10.5974 10.5975 10.7202 10.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2901-0.2885 ( 8368 PWs) bands (ev): -8.4808 -8.4808 -8.4808 -8.4808 -8.4475 -8.4475 -8.4475 -8.4475 -8.0415 -8.0415 -8.0415 -8.0415 -7.9937 -7.9937 -7.9937 -7.9937 -7.9828 -7.9828 -7.9828 -7.9828 -5.5193 -5.5193 -5.5193 -5.5193 -5.4846 -5.4846 -5.4846 -5.4846 -4.5776 -4.5776 -4.5776 -4.5776 -3.8282 -3.8282 -3.8282 -3.8282 -3.3348 -3.3348 -3.3348 -3.3348 -3.2959 -3.2959 -3.2959 -3.2959 -3.1938 -3.1938 -3.1938 -3.1938 0.6403 0.6403 0.6403 0.6403 1.2323 1.2323 1.2323 1.2323 3.4205 3.4205 3.4205 3.4205 4.2515 4.2515 4.2515 4.2515 4.9630 4.9630 4.9630 4.9630 5.5277 5.5277 5.5277 5.5277 5.8629 5.8629 5.8629 5.8629 8.0692 8.0692 8.0692 8.0692 9.1785 9.1785 9.1785 9.1785 9.9057 9.9057 9.9057 9.9057 10.8866 10.8867 10.8867 10.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2901-0.0000 ( 8404 PWs) bands (ev): -8.4810 -8.4810 -8.4807 -8.4807 -8.4477 -8.4477 -8.4474 -8.4474 -8.0416 -8.0416 -8.0415 -8.0415 -7.9938 -7.9938 -7.9937 -7.9937 -7.9830 -7.9830 -7.9827 -7.9827 -5.5214 -5.5214 -5.5166 -5.5166 -5.4902 -5.4902 -5.4793 -5.4793 -4.6802 -4.6802 -4.4487 -4.4487 -3.8639 -3.8639 -3.8154 -3.8154 -3.3436 -3.3436 -3.3239 -3.3239 -3.3090 -3.3090 -3.2720 -3.2720 -3.2318 -3.2318 -3.1808 -3.1808 0.7232 0.7232 0.7616 0.7616 0.8702 0.8702 1.4517 1.4517 3.1749 3.1749 3.4418 3.4418 4.1319 4.1319 4.5989 4.5989 4.8770 4.8770 5.0528 5.0528 5.3749 5.3749 5.6064 5.6064 5.7889 5.7889 6.0438 6.0438 7.6241 7.6241 8.4537 8.4537 9.1695 9.1695 9.4449 9.4449 9.9318 9.9318 10.1836 10.1836 10.2804 10.2804 10.6171 10.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0011-0.1442 ( 8394 PWs) bands (ev): -8.4847 -8.4847 -8.4742 -8.4742 -8.4513 -8.4513 -8.4508 -8.4508 -8.0566 -8.0566 -8.0187 -8.0187 -8.0100 -8.0100 -7.9873 -7.9873 -7.9815 -7.9815 -7.9772 -7.9772 -5.5447 -5.5447 -5.5081 -5.5081 -5.4856 -5.4856 -5.4826 -5.4826 -4.9211 -4.9211 -4.1471 -4.1471 -3.9768 -3.9768 -3.7028 -3.7028 -3.4196 -3.4196 -3.3314 -3.3314 -3.2683 -3.2683 -3.2340 -3.2340 -3.2170 -3.2170 -3.1685 -3.1685 0.4246 0.4246 0.6377 0.6377 1.3047 1.3047 1.5408 1.5408 3.1361 3.1361 3.8185 3.8185 4.0251 4.0251 4.3209 4.3209 4.6943 4.6943 4.9371 4.9371 5.1559 5.1559 5.4416 5.4416 5.8185 5.8185 6.2049 6.2049 7.5215 7.5215 8.3508 8.3508 9.1108 9.1108 9.4399 9.4399 9.6384 9.6384 10.3289 10.3289 10.5548 10.5548 10.7114 10.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0011-0.7212 ( 8393 PWs) bands (ev): -8.4844 -8.4844 -8.4743 -8.4743 -8.4509 -8.4509 -8.4509 -8.4509 -8.0565 -8.0565 -8.0182 -8.0182 -8.0100 -8.0100 -7.9871 -7.9871 -7.9816 -7.9816 -7.9774 -7.9774 -5.5442 -5.5442 -5.5018 -5.5018 -5.4898 -5.4898 -5.4788 -5.4788 -4.7074 -4.7074 -4.2031 -4.2031 -3.9366 -3.9366 -3.8949 -3.8949 -3.4097 -3.4097 -3.3661 -3.3661 -3.2785 -3.2785 -3.2567 -3.2567 -3.2411 -3.2411 -3.1867 -3.1867 0.1373 0.1373 0.5802 0.5802 1.0709 1.0709 1.7130 1.7130 3.6181 3.6181 3.7863 3.7863 4.1712 4.1712 4.6005 4.6005 4.9288 4.9288 5.2633 5.2633 5.3629 5.3629 5.6521 5.6521 5.9514 5.9514 6.3951 6.3951 7.6182 7.6182 8.3881 8.3881 8.5053 8.5053 8.8511 8.8511 9.1601 9.1601 9.7651 9.7651 10.3870 10.3870 10.5059 10.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8682-0.5770 ( 8384 PWs) bands (ev): -8.4861 -8.4861 -8.4669 -8.4669 -8.4582 -8.4582 -8.4540 -8.4540 -8.0597 -8.0597 -8.0183 -8.0183 -8.0081 -8.0081 -7.9846 -7.9846 -7.9808 -7.9808 -7.9747 -7.9747 -5.5580 -5.5580 -5.5072 -5.5072 -5.4834 -5.4834 -5.4832 -5.4832 -5.0236 -5.0236 -4.1640 -4.1640 -3.9376 -3.9376 -3.5753 -3.5753 -3.4527 -3.4527 -3.3366 -3.3366 -3.2715 -3.2715 -3.2064 -3.2064 -3.1607 -3.1607 -3.1601 -3.1601 0.4066 0.4066 0.5306 0.5306 1.2221 1.2221 1.8225 1.8225 3.1558 3.1558 3.4685 3.4685 3.8942 3.8942 4.4718 4.4718 4.7791 4.7791 4.8294 4.8294 5.1760 5.1760 5.7263 5.7263 5.8525 5.8525 6.0816 6.0816 7.6889 7.6889 8.0000 8.0000 8.6243 8.6243 8.9669 8.9669 9.1128 9.1128 10.0821 10.0821 11.2914 11.2915 11.4033 11.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8682-0.2885 ( 8374 PWs) bands (ev): -8.4859 -8.4859 -8.4670 -8.4670 -8.4582 -8.4582 -8.4536 -8.4536 -8.0596 -8.0596 -8.0184 -8.0184 -8.0075 -8.0075 -7.9846 -7.9846 -7.9809 -7.9809 -7.9748 -7.9748 -5.5579 -5.5579 -5.5031 -5.5031 -5.4839 -5.4839 -5.4835 -5.4835 -4.8825 -4.8825 -4.1006 -4.1006 -3.9487 -3.9487 -3.7284 -3.7284 -3.4529 -3.4529 -3.3701 -3.3701 -3.2722 -3.2722 -3.2309 -3.2309 -3.2109 -3.2109 -3.1767 -3.1767 0.1311 0.1311 0.1688 0.1688 1.2373 1.2373 2.3598 2.3598 3.2279 3.2279 4.1108 4.1108 4.2484 4.2484 4.3979 4.3979 4.6816 4.6816 5.0821 5.0821 5.2557 5.2557 5.5711 5.5711 5.8352 5.8352 6.3845 6.3845 7.1595 7.1595 7.7533 7.7533 8.9995 8.9995 9.1788 9.1788 9.5554 9.5554 10.0766 10.0766 10.5974 10.5975 10.7202 10.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8682-1.1540 ( 8434 PWs) bands (ev): -8.4859 -8.4859 -8.4670 -8.4670 -8.4583 -8.4583 -8.4533 -8.4533 -8.0597 -8.0597 -8.0184 -8.0184 -8.0069 -8.0069 -7.9847 -7.9847 -7.9810 -7.9810 -7.9750 -7.9750 -5.5577 -5.5577 -5.4925 -5.4925 -5.4900 -5.4900 -5.4829 -5.4829 -4.6772 -4.6772 -4.0268 -4.0268 -4.0249 -4.0249 -3.9025 -3.9025 -3.4531 -3.4531 -3.4000 -3.4000 -3.2729 -3.2729 -3.2702 -3.2702 -3.2278 -3.2278 -3.2007 -3.2007 -0.1927 -0.1927 0.0042 0.0042 1.2724 1.2724 2.8691 2.8691 3.6517 3.6517 4.1642 4.1642 4.5681 4.5681 4.6107 4.6107 4.6835 4.6835 4.8223 4.8223 5.0240 5.0240 5.4979 5.4979 6.2506 6.2506 6.7585 6.7585 7.0414 7.0414 8.1060 8.1060 9.2173 9.2173 9.2480 9.2480 9.5167 9.5167 9.8366 9.8366 9.8788 9.8788 10.2320 10.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8999 ev ! total energy = -689.35597311 Ry Harris-Foulkes estimate = -689.35597311 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.89778732 Ry hartree contribution = 219.84770048 Ry xc contribution = -217.75468476 Ry ewald contribution = -365.55120149 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 10 iterations Writing output data file TlGaTe2.save init_run : 3.10s CPU 3.23s WALL ( 1 calls) electrons : 107.63s CPU 109.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.81s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 92.76s CPU 93.84s WALL ( 11 calls) sum_band : 13.58s CPU 13.76s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.25s CPU 1.27s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 552 calls) cegterg : 90.27s CPU 91.20s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.41s CPU 2.42s WALL ( 264 calls) addusdens : 0.63s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 55.67s CPU 56.70s WALL ( 1261 calls) s_psi : 5.51s CPU 5.48s WALL ( 1261 calls) g_psi : 0.06s CPU 0.06s WALL ( 973 calls) cdiaghg : 24.21s CPU 24.34s WALL ( 1213 calls) cegterg:over : 2.89s CPU 2.92s WALL ( 973 calls) cegterg:upda : 1.90s CPU 1.83s WALL ( 973 calls) cegterg:last : 0.68s CPU 0.66s WALL ( 264 calls) cdiaghg:chol : 1.07s CPU 1.01s WALL ( 1213 calls) cdiaghg:inve : 0.64s CPU 0.70s WALL ( 1213 calls) cdiaghg:para : 1.38s CPU 1.50s WALL ( 2426 calls) Called by h_psi: h_psi:vloc : 47.82s CPU 48.74s WALL ( 1261 calls) h_psi:vnl : 7.74s CPU 7.87s WALL ( 1261 calls) add_vuspsi : 4.33s CPU 4.24s WALL ( 1261 calls) General routines calbec : 4.70s CPU 4.95s WALL ( 1525 calls) fft : 0.15s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 54.81s CPU 55.82s WALL ( 311000 calls) interpolate : 0.06s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 36.27s CPU 36.98s WALL ( 311423 calls) PWSCF : 1m58.15s CPU 2m 2.70s WALL This run was terminated on: 21: 1:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=