Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:29: 8 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 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 36 30 8 1597 1250 184 Max 37 31 9 1603 1268 193 Sum 2617 2227 623 115121 90667 13535 bravais-lattice index = 14 lattice parameter (alat) = 13.9918 a.u. unit-cell volume = 2223.9408 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.991806 celldm(2)= 1.000000 celldm(3)= 1.069401 celldm(4)= 0.264193 celldm(5)= 0.264193 celldm(6)= 0.607271 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.607271 0.794495 0.000000 ) a(3) = ( 0.282528 0.139657 1.021906 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.764349 -0.172013 ) b(2) = ( 0.000000 1.258662 -0.172013 ) b(3) = ( 0.000000 0.000000 0.978563 ) 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3261878), wk = 0.0416667 k( 3) = ( 0.0000000 0.3146655 -0.0430032), wk = 0.0416667 k( 4) = ( 0.0000000 0.3146655 0.2831846), wk = 0.0416667 k( 5) = ( 0.0000000 0.3146655 -0.3691910), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6293310 0.0860065), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6293310 0.4121943), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1910873 -0.0430032), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1910873 0.2831846), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1910873 -0.3691910), wk = 0.0416667 k( 11) = ( 0.2500000 0.1235782 -0.0860065), wk = 0.0416667 k( 12) = ( 0.2500000 0.1235782 0.2401813), wk = 0.0416667 k( 13) = ( 0.2500000 0.1235782 -0.4121943), wk = 0.0416667 k( 14) = ( 0.2500000 -0.8204183 0.0430032), wk = 0.0416667 k( 15) = ( 0.2500000 -0.8204183 0.3691910), wk = 0.0416667 k( 16) = ( 0.2500000 -0.8204183 -0.2831846), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5057528 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5057528 0.3261878), wk = 0.0416667 k( 19) = ( 0.2500000 -0.5057528 -0.3261878), wk = 0.0416667 k( 20) = ( -0.5000000 0.3821747 0.0860065), wk = 0.0208333 k( 21) = ( -0.5000000 0.3821747 0.4121943), wk = 0.0416667 k( 22) = ( -0.5000000 0.6968402 0.0430032), wk = 0.0416667 k( 23) = ( -0.5000000 0.6968402 0.3691910), wk = 0.0416667 k( 24) = ( -0.5000000 0.6968402 -0.2831846), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2471563 0.1720130), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2471563 0.4982008), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 115121 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 90667 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 330, 106) NL pseudopotentials 0.86 Mb ( 165, 340) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1599) G-vector shells 0.01 Mb ( 1539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 330, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.10 Mb ( 340, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.99076, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 50.5 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 = 1.26E-04, avg # of iterations = 6.0 total cpu time spent up to now is 61.5 secs total energy = -637.26429622 Ry Harris-Foulkes estimate = -637.33035367 Ry estimated scf accuracy < 0.10934322 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.5 total cpu time spent up to now is 89.4 secs total energy = -637.24723568 Ry Harris-Foulkes estimate = -637.31912453 Ry estimated scf accuracy < 0.21307331 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 5.0 total cpu time spent up to now is 125.1 secs total energy = -635.45702322 Ry Harris-Foulkes estimate = -638.00765360 Ry estimated scf accuracy < 380.62548677 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.0 total cpu time spent up to now is 155.1 secs total energy = -637.29491562 Ry Harris-Foulkes estimate = -637.29065740 Ry estimated scf accuracy < 0.03138122 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 3.0 total cpu time spent up to now is 176.2 secs total energy = -637.27022555 Ry Harris-Foulkes estimate = -637.32387319 Ry estimated scf accuracy < 2.67895025 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 3.0 total cpu time spent up to now is 198.3 secs total energy = -637.29818429 Ry Harris-Foulkes estimate = -637.29975196 Ry estimated scf accuracy < 0.02453503 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 214.2 secs total energy = -637.29875280 Ry Harris-Foulkes estimate = -637.29894373 Ry estimated scf accuracy < 0.00900827 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 233.6 secs total energy = -637.29806723 Ry Harris-Foulkes estimate = -637.29981376 Ry estimated scf accuracy < 0.09073614 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 252.2 secs total energy = -637.29889728 Ry Harris-Foulkes estimate = -637.29893189 Ry estimated scf accuracy < 0.00523676 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 2.0 total cpu time spent up to now is 270.0 secs total energy = -637.29882446 Ry Harris-Foulkes estimate = -637.29898867 Ry estimated scf accuracy < 0.01051092 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 2.0 total cpu time spent up to now is 287.7 secs total energy = -637.29889000 Ry Harris-Foulkes estimate = -637.29890373 Ry estimated scf accuracy < 0.00220831 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 305.0 secs total energy = -637.29885814 Ry Harris-Foulkes estimate = -637.29889489 Ry estimated scf accuracy < 0.00130282 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 323.4 secs total energy = -637.29887856 Ry Harris-Foulkes estimate = -637.29888550 Ry estimated scf accuracy < 0.00029429 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 339.9 secs total energy = -637.29888190 Ry Harris-Foulkes estimate = -637.29888205 Ry estimated scf accuracy < 0.00000065 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 3.3 total cpu time spent up to now is 365.7 secs total energy = -637.29888095 Ry Harris-Foulkes estimate = -637.29888318 Ry estimated scf accuracy < 0.00010042 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 387.4 secs total energy = -637.29888197 Ry Harris-Foulkes estimate = -637.29888228 Ry estimated scf accuracy < 0.00000522 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 407.1 secs total energy = -637.29888210 Ry Harris-Foulkes estimate = -637.29888214 Ry estimated scf accuracy < 0.00000096 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 426.5 secs total energy = -637.29888211 Ry Harris-Foulkes estimate = -637.29888213 Ry estimated scf accuracy < 0.00000044 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 445.9 secs total energy = -637.29888210 Ry Harris-Foulkes estimate = -637.29888214 Ry estimated scf accuracy < 0.00000202 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 464.3 secs total energy = -637.29888212 Ry Harris-Foulkes estimate = -637.29888213 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 483.1 secs total energy = -637.29888212 Ry Harris-Foulkes estimate = -637.29888213 Ry estimated scf accuracy < 0.00000064 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 501.9 secs total energy = -637.29888212 Ry Harris-Foulkes estimate = -637.29888212 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 522.5 secs total energy = -637.29888211 Ry Harris-Foulkes estimate = -637.29888213 Ry estimated scf accuracy < 0.00000072 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 542.0 secs total energy = -637.29888212 Ry Harris-Foulkes estimate = -637.29888212 Ry estimated scf accuracy < 0.00000008 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 559.9 secs total energy = -637.29888212 Ry Harris-Foulkes estimate = -637.29888212 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 577.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11301 PWs) bands (ev): -5.6921 -5.6921 -5.3421 -5.3421 -5.3096 -5.3096 -5.3045 -5.3045 -5.2934 -5.2934 -5.2898 -5.2898 -5.2852 -5.2852 -5.2658 -5.2658 -5.2326 -5.2326 -4.6735 -4.6735 -3.9769 -3.9769 -3.4206 -3.4206 -3.2381 -3.2381 -3.1664 -3.1664 -3.1604 -3.1604 -3.1430 -3.1430 -3.1302 -3.1302 -3.0927 -3.0927 -3.0744 -3.0744 -3.0624 -3.0624 -3.0422 -3.0422 -2.9977 -2.9977 -2.9496 -2.9496 -2.9262 -2.9262 -2.6843 -2.6843 -2.5712 -2.5712 1.0691 1.0691 1.1540 1.1540 1.7887 1.7887 1.8093 1.8093 2.3560 2.3560 2.9942 2.9942 3.5039 3.5039 3.6193 3.6193 3.6903 3.6903 3.7853 3.7853 4.4554 4.4554 4.5117 4.5117 5.1252 5.1252 5.8967 5.8967 6.1524 6.1524 6.5988 6.5988 6.6737 6.6737 6.9644 6.9644 7.7825 7.7825 8.1364 8.1364 8.1470 8.1470 8.9561 8.9561 8.9624 8.9624 9.1710 9.1710 9.9907 9.9907 10.1571 10.1571 10.7131 10.7138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3262 ( 11313 PWs) bands (ev): -5.5640 -5.5640 -5.3879 -5.3879 -5.3029 -5.3029 -5.2993 -5.2993 -5.2957 -5.2957 -5.2891 -5.2891 -5.2791 -5.2791 -5.2709 -5.2709 -5.1905 -5.1905 -4.9386 -4.9386 -3.8205 -3.8205 -3.5841 -3.5841 -3.2119 -3.2119 -3.1824 -3.1824 -3.1616 -3.1616 -3.1536 -3.1536 -3.1120 -3.1120 -3.0967 -3.0967 -3.0801 -3.0801 -3.0567 -3.0567 -3.0425 -3.0425 -3.0337 -3.0337 -2.9233 -2.9233 -2.9023 -2.9023 -2.5841 -2.5841 -2.5392 -2.5392 1.0857 1.0857 1.1041 1.1041 1.9845 1.9845 2.0439 2.0439 2.5668 2.5668 2.6447 2.6447 3.0850 3.0850 3.1603 3.1603 3.5389 3.5389 4.1312 4.1312 4.6706 4.6706 4.9177 4.9177 5.3829 5.3829 5.7011 5.7011 6.0082 6.0082 6.2863 6.2863 6.4593 6.4593 6.8207 6.8207 8.0052 8.0052 8.2500 8.2500 8.4778 8.4778 8.6431 8.6431 9.2326 9.2326 9.6166 9.6166 9.8606 9.8606 10.0693 10.0693 10.4045 10.4045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3147-0.0430 ( 11315 PWs) bands (ev): -5.5611 -5.5611 -5.3469 -5.3469 -5.3049 -5.3049 -5.2994 -5.2994 -5.2905 -5.2905 -5.2827 -5.2827 -5.2778 -5.2778 -5.2657 -5.2657 -5.2366 -5.2366 -4.7489 -4.7489 -3.9628 -3.9628 -3.6384 -3.6384 -3.2501 -3.2501 -3.1771 -3.1771 -3.1560 -3.1560 -3.1352 -3.1352 -3.1219 -3.1219 -3.0993 -3.0993 -3.0801 -3.0801 -3.0614 -3.0614 -3.0513 -3.0513 -3.0097 -3.0097 -2.9846 -2.9846 -2.9320 -2.9320 -2.5918 -2.5918 -2.4374 -2.4374 0.4872 0.4872 1.0478 1.0478 1.4848 1.4848 1.7332 1.7332 2.6701 2.6701 3.0054 3.0054 3.3229 3.3229 3.8091 3.8091 4.2249 4.2249 4.5257 4.5257 4.7278 4.7278 5.0309 5.0309 5.4104 5.4104 5.6709 5.6709 6.0997 6.0997 6.3644 6.3644 6.6295 6.6295 6.7855 6.7855 7.8406 7.8406 8.1344 8.1344 8.5235 8.5235 8.6870 8.6870 9.0201 9.0201 9.2684 9.2684 9.7263 9.7263 10.1081 10.1081 10.2823 10.2823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3147 0.2832 ( 11318 PWs) bands (ev): -5.5063 -5.5063 -5.3467 -5.3467 -5.3043 -5.3043 -5.2977 -5.2977 -5.2893 -5.2893 -5.2851 -5.2851 -5.2789 -5.2789 -5.2682 -5.2682 -5.2042 -5.2042 -4.8335 -4.8335 -4.1224 -4.1224 -3.4299 -3.4299 -3.2977 -3.2977 -3.1812 -3.1812 -3.1532 -3.1532 -3.1421 -3.1421 -3.1224 -3.1224 -3.1098 -3.1098 -3.0803 -3.0803 -3.0602 -3.0602 -3.0503 -3.0503 -3.0206 -3.0206 -2.9844 -2.9844 -2.8449 -2.8449 -2.7442 -2.7442 -2.3737 -2.3737 0.5953 0.5953 0.8670 0.8670 1.3553 1.3553 2.0487 2.0487 2.7577 2.7577 3.3125 3.3125 3.4145 3.4145 3.5731 3.5731 4.1690 4.1690 4.5471 4.5471 4.8226 4.8226 4.9830 4.9830 5.3462 5.3462 5.5792 5.5792 5.7538 5.7538 6.1706 6.1706 6.3850 6.3850 6.8475 6.8475 8.0767 8.0767 8.2564 8.2564 8.4462 8.4462 8.8018 8.8018 9.1279 9.1279 9.3673 9.3673 9.5635 9.5635 9.8665 9.8665 10.2654 10.2654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3147-0.3692 ( 11335 PWs) bands (ev): -5.4347 -5.4347 -5.3850 -5.3850 -5.3027 -5.3027 -5.2965 -5.2965 -5.2908 -5.2908 -5.2814 -5.2814 -5.2743 -5.2743 -5.2696 -5.2696 -5.1592 -5.1592 -4.9938 -4.9938 -3.9650 -3.9650 -3.6233 -3.6233 -3.2277 -3.2277 -3.1879 -3.1879 -3.1604 -3.1604 -3.1386 -3.1386 -3.1150 -3.1150 -3.1011 -3.1011 -3.0835 -3.0835 -3.0665 -3.0665 -3.0453 -3.0453 -3.0342 -3.0342 -2.9933 -2.9933 -2.8782 -2.8782 -2.6662 -2.6662 -2.3340 -2.3340 0.5284 0.5284 0.9685 0.9685 1.6722 1.6722 1.9843 1.9843 2.6256 2.6256 2.8175 2.8175 3.0304 3.0304 3.6752 3.6752 4.2974 4.2974 4.5634 4.5634 4.8674 4.8674 5.1829 5.1829 5.4740 5.4740 5.7635 5.7635 6.0132 6.0132 6.2360 6.2360 6.5075 6.5075 6.6728 6.6728 7.9309 7.9309 8.2199 8.2199 8.5345 8.5345 8.6262 8.6262 8.7891 8.7891 9.1979 9.1979 9.7046 9.7046 9.9841 9.9841 10.2969 10.2969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6293 0.0860 ( 11316 PWs) bands (ev): -5.3870 -5.3870 -5.3555 -5.3555 -5.3036 -5.3036 -5.2921 -5.2921 -5.2845 -5.2845 -5.2815 -5.2815 -5.2720 -5.2720 -5.2649 -5.2649 -5.1865 -5.1865 -4.9227 -4.9227 -3.9633 -3.9633 -3.7634 -3.7634 -3.2301 -3.2301 -3.1859 -3.1859 -3.1540 -3.1540 -3.1387 -3.1387 -3.1176 -3.1176 -3.1055 -3.1055 -3.0812 -3.0812 -3.0757 -3.0757 -3.0524 -3.0524 -3.0482 -3.0482 -2.9989 -2.9989 -2.9861 -2.9861 -2.5464 -2.5464 -2.2862 -2.2862 0.0941 0.0941 1.0568 1.0568 1.3452 1.3452 1.5101 1.5101 2.7324 2.7324 2.9450 2.9450 3.4615 3.4615 3.9262 3.9262 4.5662 4.5662 4.9364 4.9364 5.3503 5.3503 5.3538 5.3538 5.5739 5.5739 5.7702 5.7702 6.2779 6.2779 6.3164 6.3164 6.5874 6.5874 6.7348 6.7348 7.8639 7.8639 8.2131 8.2131 8.3870 8.3870 8.7960 8.7960 8.8308 8.8308 9.1883 9.1883 9.4071 9.4071 9.9263 9.9263 9.9610 9.9610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6293 0.4122 ( 11342 PWs) bands (ev): -5.3857 -5.3857 -5.3427 -5.3427 -5.3055 -5.3055 -5.2922 -5.2922 -5.2840 -5.2840 -5.2788 -5.2788 -5.2697 -5.2697 -5.2665 -5.2665 -5.1681 -5.1681 -4.8513 -4.8513 -4.2851 -4.2851 -3.4999 -3.4999 -3.2547 -3.2547 -3.1801 -3.1801 -3.1566 -3.1566 -3.1392 -3.1392 -3.1185 -3.1185 -3.1083 -3.1083 -3.0886 -3.0886 -3.0733 -3.0733 -3.0546 -3.0546 -3.0359 -3.0359 -3.0160 -3.0160 -2.9370 -2.9370 -2.6958 -2.6958 -2.2635 -2.2635 0.2752 0.2752 0.7344 0.7344 1.2067 1.2067 1.9854 1.9854 2.7083 2.7083 3.1961 3.1961 3.6861 3.6861 3.9985 3.9985 4.4848 4.4848 4.6224 4.6224 5.1349 5.1349 5.4559 5.4559 5.6108 5.6108 5.7371 5.7371 6.0437 6.0437 6.1872 6.1872 6.4923 6.4923 6.7854 6.7854 7.6408 7.6408 8.0822 8.0822 8.3470 8.3470 8.6442 8.6442 8.9211 8.9211 9.1856 9.1856 9.3490 9.3490 9.7331 9.7331 10.0402 10.0402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1911-0.0430 ( 11315 PWs) bands (ev): -5.5611 -5.5611 -5.3469 -5.3469 -5.3049 -5.3049 -5.2994 -5.2994 -5.2905 -5.2905 -5.2827 -5.2827 -5.2778 -5.2778 -5.2657 -5.2657 -5.2366 -5.2366 -4.7489 -4.7489 -3.9628 -3.9628 -3.6384 -3.6384 -3.2501 -3.2501 -3.1771 -3.1771 -3.1560 -3.1560 -3.1352 -3.1352 -3.1219 -3.1219 -3.0993 -3.0993 -3.0801 -3.0801 -3.0614 -3.0614 -3.0513 -3.0513 -3.0097 -3.0097 -2.9846 -2.9846 -2.9320 -2.9320 -2.5918 -2.5918 -2.4374 -2.4374 0.4872 0.4872 1.0478 1.0478 1.4848 1.4848 1.7332 1.7332 2.6701 2.6701 3.0054 3.0054 3.3229 3.3229 3.8091 3.8091 4.2249 4.2249 4.5257 4.5257 4.7278 4.7278 5.0309 5.0309 5.4104 5.4104 5.6709 5.6709 6.0997 6.0997 6.3644 6.3644 6.6295 6.6295 6.7855 6.7855 7.8406 7.8406 8.1344 8.1344 8.5235 8.5235 8.6870 8.6870 9.0201 9.0201 9.2684 9.2684 9.7263 9.7263 10.1081 10.1081 10.2823 10.2823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1911 0.2832 ( 11318 PWs) bands (ev): -5.5063 -5.5063 -5.3467 -5.3467 -5.3043 -5.3043 -5.2977 -5.2977 -5.2893 -5.2893 -5.2851 -5.2851 -5.2789 -5.2789 -5.2682 -5.2682 -5.2042 -5.2042 -4.8335 -4.8335 -4.1224 -4.1224 -3.4299 -3.4299 -3.2977 -3.2977 -3.1812 -3.1812 -3.1532 -3.1532 -3.1421 -3.1421 -3.1224 -3.1224 -3.1098 -3.1098 -3.0803 -3.0803 -3.0602 -3.0602 -3.0503 -3.0503 -3.0206 -3.0206 -2.9844 -2.9844 -2.8449 -2.8449 -2.7442 -2.7442 -2.3737 -2.3737 0.5953 0.5953 0.8670 0.8670 1.3553 1.3553 2.0487 2.0487 2.7577 2.7577 3.3126 3.3126 3.4145 3.4145 3.5731 3.5731 4.1690 4.1690 4.5471 4.5471 4.8226 4.8226 4.9830 4.9830 5.3462 5.3462 5.5792 5.5792 5.7538 5.7538 6.1706 6.1706 6.3850 6.3850 6.8475 6.8475 8.0767 8.0767 8.2565 8.2565 8.4462 8.4462 8.8018 8.8018 9.1279 9.1279 9.3673 9.3673 9.5635 9.5635 9.8665 9.8665 10.2654 10.2654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1911-0.3692 ( 11335 PWs) bands (ev): -5.4347 -5.4347 -5.3850 -5.3850 -5.3027 -5.3027 -5.2965 -5.2965 -5.2908 -5.2908 -5.2814 -5.2814 -5.2743 -5.2743 -5.2696 -5.2696 -5.1592 -5.1592 -4.9938 -4.9938 -3.9650 -3.9650 -3.6233 -3.6233 -3.2277 -3.2277 -3.1879 -3.1879 -3.1604 -3.1604 -3.1386 -3.1386 -3.1150 -3.1150 -3.1011 -3.1011 -3.0835 -3.0835 -3.0665 -3.0665 -3.0453 -3.0453 -3.0342 -3.0342 -2.9933 -2.9933 -2.8782 -2.8782 -2.6662 -2.6662 -2.3340 -2.3340 0.5284 0.5284 0.9685 0.9685 1.6722 1.6722 1.9843 1.9843 2.6256 2.6256 2.8175 2.8175 3.0304 3.0304 3.6752 3.6752 4.2974 4.2974 4.5634 4.5634 4.8674 4.8674 5.1829 5.1829 5.4740 5.4740 5.7635 5.7635 6.0132 6.0132 6.2360 6.2360 6.5075 6.5075 6.6728 6.6728 7.9309 7.9309 8.2199 8.2199 8.5345 8.5345 8.6262 8.6262 8.7891 8.7891 9.1979 9.1979 9.7046 9.7046 9.9841 9.9841 10.2969 10.2969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1236-0.0860 ( 11337 PWs) bands (ev): -5.5383 -5.5383 -5.3660 -5.3660 -5.3062 -5.3062 -5.2993 -5.2993 -5.2916 -5.2916 -5.2859 -5.2859 -5.2769 -5.2769 -5.2676 -5.2676 -5.2153 -5.2153 -4.7583 -4.7583 -4.0773 -4.0773 -3.7620 -3.7620 -3.2099 -3.2099 -3.1771 -3.1771 -3.1580 -3.1580 -3.1382 -3.1382 -3.1198 -3.1198 -3.1009 -3.1009 -3.0775 -3.0775 -3.0631 -3.0631 -3.0447 -3.0447 -3.0376 -3.0376 -2.9974 -2.9974 -2.8903 -2.8903 -2.6907 -2.6907 -2.1397 -2.1397 1.0501 1.0501 1.0837 1.0837 1.5352 1.5352 1.8327 1.8327 2.7209 2.7209 3.1028 3.1028 3.1388 3.1388 3.6768 3.6768 3.8255 3.8255 3.9047 3.9047 4.7666 4.7666 5.2466 5.2466 5.4444 5.4444 5.6955 5.6955 6.0155 6.0155 6.1106 6.1106 6.2457 6.2457 6.3696 6.3696 7.5067 7.5067 8.2181 8.2181 8.5721 8.5721 8.7247 8.7247 9.3863 9.3863 9.4435 9.4435 9.7357 9.7357 9.9682 9.9682 10.3255 10.3255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1236 0.2402 ( 11336 PWs) bands (ev): -5.5326 -5.5326 -5.3387 -5.3387 -5.3050 -5.3050 -5.3039 -5.3039 -5.2925 -5.2925 -5.2877 -5.2877 -5.2816 -5.2816 -5.2691 -5.2691 -5.1887 -5.1887 -4.7606 -4.7606 -4.1958 -4.1958 -3.6989 -3.6989 -3.2338 -3.2338 -3.1751 -3.1751 -3.1588 -3.1588 -3.1417 -3.1417 -3.1248 -3.1248 -3.1049 -3.1049 -3.0833 -3.0833 -3.0668 -3.0668 -3.0411 -3.0411 -3.0253 -3.0253 -3.0040 -3.0040 -2.9461 -2.9461 -2.4126 -2.4126 -2.3733 -2.3733 1.0164 1.0164 1.1924 1.1924 1.5152 1.5152 1.6820 1.6820 2.8339 2.8339 3.1590 3.1590 3.5998 3.5998 3.7370 3.7370 4.0212 4.0212 4.2816 4.2816 4.5158 4.5158 4.5839 4.5839 5.3882 5.3882 5.5355 5.5355 5.7813 5.7813 5.9284 5.9284 6.2311 6.2311 6.3746 6.3746 8.1766 8.1766 8.3030 8.3030 8.5505 8.5505 8.6297 8.6297 9.0216 9.0216 9.1886 9.1886 9.4696 9.4696 9.8165 9.8165 10.3500 10.3500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1236-0.4122 ( 11341 PWs) bands (ev): -5.4302 -5.4302 -5.3869 -5.3869 -5.3048 -5.3048 -5.2982 -5.2982 -5.2899 -5.2899 -5.2835 -5.2835 -5.2778 -5.2778 -5.2705 -5.2705 -5.0913 -5.0913 -5.0023 -5.0023 -4.2847 -4.2847 -3.4206 -3.4206 -3.3412 -3.3412 -3.1718 -3.1718 -3.1594 -3.1594 -3.1372 -3.1372 -3.1151 -3.1151 -3.0996 -3.0996 -3.0788 -3.0788 -3.0649 -3.0649 -3.0502 -3.0502 -3.0399 -3.0399 -3.0129 -3.0129 -2.8946 -2.8946 -2.6685 -2.6685 -2.1195 -2.1195 1.0031 1.0031 1.1272 1.1272 1.8302 1.8302 1.9616 1.9616 2.6742 2.6742 2.7361 2.7361 2.9750 2.9750 3.4755 3.4755 3.9685 3.9685 4.2099 4.2099 4.6178 4.6178 5.1465 5.1465 5.4901 5.4901 5.6835 5.6835 5.8528 5.8528 6.1186 6.1186 6.3266 6.3266 6.6933 6.6933 7.9980 7.9980 8.1969 8.1969 8.3623 8.3623 8.4718 8.4718 8.7602 8.7602 9.2093 9.2093 9.8948 9.8948 10.1818 10.1818 10.4033 10.4033 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 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 k = 0.2500-0.8204 0.0430 ( 11329 PWs) bands (ev): -5.3877 -5.3877 -5.3594 -5.3594 -5.3030 -5.3030 -5.2974 -5.2974 -5.2867 -5.2867 -5.2779 -5.2779 -5.2728 -5.2728 -5.2674 -5.2674 -5.1316 -5.1316 -4.8921 -4.8921 -4.3484 -4.3484 -3.5781 -3.5781 -3.2767 -3.2767 -3.1747 -3.1747 -3.1568 -3.1568 -3.1348 -3.1348 -3.1135 -3.1135 -3.0970 -3.0970 -3.0826 -3.0826 -3.0742 -3.0742 -3.0501 -3.0501 -3.0428 -3.0428 -3.0167 -3.0167 -2.8941 -2.8941 -2.7339 -2.7339 -2.0192 -2.0192 0.3026 0.3026 1.2359 1.2359 1.5476 1.5476 1.6911 1.6911 2.4419 2.4419 3.2153 3.2153 3.3823 3.3823 4.0341 4.0341 4.3155 4.3155 4.4489 4.4489 4.8293 4.8293 5.2166 5.2166 5.5455 5.5455 5.8112 5.8112 5.9142 5.9142 6.0826 6.0826 6.3174 6.3174 6.7193 6.7193 7.8732 7.8732 8.2973 8.2973 8.5349 8.5349 8.8057 8.8057 8.9856 8.9856 9.2389 9.2389 9.5259 9.5259 9.9068 9.9068 10.1023 10.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8204 0.3692 ( 11336 PWs) bands (ev): -5.3997 -5.3997 -5.3477 -5.3477 -5.3019 -5.3019 -5.2941 -5.2941 -5.2892 -5.2892 -5.2829 -5.2829 -5.2770 -5.2770 -5.2687 -5.2687 -5.1433 -5.1433 -4.8479 -4.8479 -4.1150 -4.1150 -3.9654 -3.9654 -3.2154 -3.2154 -3.1767 -3.1767 -3.1549 -3.1549 -3.1431 -3.1431 -3.1257 -3.1257 -3.1085 -3.1085 -3.0832 -3.0832 -3.0699 -3.0699 -3.0522 -3.0522 -3.0378 -3.0378 -2.9984 -2.9984 -2.9815 -2.9815 -2.4271 -2.4271 -2.2483 -2.2483 0.4904 0.4904 0.7669 0.7669 1.5613 1.5613 1.9773 1.9773 3.0296 3.0296 3.1877 3.1877 3.6119 3.6119 3.9584 3.9584 4.2368 4.2368 4.4710 4.4710 4.7974 4.7974 5.0948 5.0948 5.2307 5.2307 5.6217 5.6217 5.8695 5.8695 6.1209 6.1209 6.3504 6.3504 6.5237 6.5237 7.8054 7.8054 8.1349 8.1349 8.4663 8.4663 8.7124 8.7124 8.8844 8.8844 9.1565 9.1565 9.5057 9.5057 9.7577 9.7577 10.2080 10.2080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8204-0.2832 ( 11346 PWs) bands (ev): -5.3930 -5.3930 -5.3427 -5.3427 -5.3023 -5.3023 -5.2965 -5.2965 -5.2863 -5.2863 -5.2800 -5.2800 -5.2739 -5.2739 -5.2679 -5.2679 -5.0464 -5.0464 -4.9014 -4.9014 -4.4752 -4.4752 -3.5656 -3.5656 -3.2759 -3.2759 -3.1820 -3.1820 -3.1501 -3.1501 -3.1405 -3.1405 -3.1254 -3.1254 -3.0972 -3.0972 -3.0866 -3.0866 -3.0719 -3.0719 -3.0553 -3.0553 -3.0415 -3.0415 -3.0169 -3.0169 -2.9389 -2.9389 -2.6156 -2.6156 -2.1082 -2.1082 0.4292 0.4292 0.9915 0.9915 1.6023 1.6023 1.9561 1.9561 2.5619 2.5619 3.1664 3.1664 3.4649 3.4649 3.7764 3.7764 4.3953 4.3953 4.7191 4.7191 4.9904 4.9904 5.2060 5.2060 5.3795 5.3795 5.5505 5.5505 5.8238 5.8238 6.0864 6.0864 6.3696 6.3696 6.5484 6.5484 7.8726 7.8726 8.0865 8.0865 8.1553 8.1553 8.5744 8.5744 9.1247 9.1247 9.3970 9.3970 9.6203 9.6203 9.8621 9.8621 10.0069 10.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5058 0.0000 ( 11341 PWs) bands (ev): -5.4209 -5.4209 -5.3371 -5.3371 -5.3038 -5.3038 -5.2938 -5.2938 -5.2845 -5.2845 -5.2793 -5.2793 -5.2717 -5.2717 -5.2641 -5.2641 -5.1945 -5.1945 -4.8317 -4.8317 -4.2305 -4.2305 -3.4654 -3.4654 -3.3168 -3.3168 -3.1747 -3.1747 -3.1428 -3.1428 -3.1305 -3.1305 -3.1205 -3.1205 -3.0991 -3.0991 -3.0925 -3.0925 -3.0778 -3.0778 -3.0566 -3.0566 -3.0331 -3.0331 -3.0201 -3.0201 -2.8735 -2.8735 -2.7607 -2.7607 -2.2044 -2.2044 0.1352 0.1352 0.8774 0.8774 1.4704 1.4704 1.5215 1.5215 2.5041 2.5041 3.1682 3.1682 3.7719 3.7719 4.0022 4.0022 4.1578 4.1578 4.9758 4.9758 5.1202 5.1202 5.3924 5.3924 5.4527 5.4527 6.0805 6.0805 6.1675 6.1675 6.3576 6.3576 6.5506 6.5506 6.8621 6.8621 8.0016 8.0016 8.1816 8.1816 8.4023 8.4023 8.5436 8.5436 8.9974 8.9974 9.0977 9.0977 9.4577 9.4577 9.7688 9.7688 9.9955 9.9955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5058 0.3262 ( 11346 PWs) bands (ev): -5.3830 -5.3830 -5.3432 -5.3432 -5.3014 -5.3014 -5.2952 -5.2952 -5.2845 -5.2845 -5.2787 -5.2787 -5.2690 -5.2690 -5.2670 -5.2670 -5.1345 -5.1345 -4.9462 -4.9462 -4.0786 -4.0786 -3.7476 -3.7476 -3.2298 -3.2298 -3.1779 -3.1779 -3.1480 -3.1480 -3.1354 -3.1354 -3.1224 -3.1224 -3.1039 -3.1039 -3.0864 -3.0864 -3.0748 -3.0748 -3.0536 -3.0536 -3.0362 -3.0362 -3.0081 -3.0081 -2.9733 -2.9733 -2.5346 -2.5346 -2.3281 -2.3281 0.2440 0.2440 0.6251 0.6251 1.6370 1.6370 1.7016 1.7016 2.7259 2.7259 3.1835 3.1835 3.5528 3.5528 3.7631 3.7631 4.7806 4.7806 4.9588 4.9588 5.1387 5.1387 5.3760 5.3760 5.4538 5.4538 5.8203 5.8203 6.0448 6.0448 6.2102 6.2102 6.3798 6.3798 6.6388 6.6388 7.7665 7.7665 8.1223 8.1223 8.3243 8.3243 8.7006 8.7006 8.8655 8.8655 9.0169 9.0169 9.4582 9.4582 9.7725 9.7725 10.1794 10.1794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5058-0.3262 ( 11346 PWs) bands (ev): -5.3830 -5.3830 -5.3432 -5.3432 -5.3014 -5.3014 -5.2952 -5.2952 -5.2845 -5.2845 -5.2787 -5.2787 -5.2690 -5.2690 -5.2670 -5.2670 -5.1345 -5.1345 -4.9462 -4.9462 -4.0786 -4.0786 -3.7476 -3.7476 -3.2298 -3.2298 -3.1779 -3.1779 -3.1480 -3.1480 -3.1354 -3.1354 -3.1224 -3.1224 -3.1039 -3.1039 -3.0864 -3.0864 -3.0748 -3.0748 -3.0536 -3.0536 -3.0362 -3.0362 -3.0081 -3.0081 -2.9733 -2.9733 -2.5346 -2.5346 -2.3281 -2.3281 0.2440 0.2440 0.6251 0.6251 1.6370 1.6370 1.7016 1.7016 2.7259 2.7259 3.1835 3.1835 3.5528 3.5528 3.7631 3.7631 4.7806 4.7806 4.9588 4.9588 5.1387 5.1387 5.3760 5.3760 5.4538 5.4538 5.8203 5.8203 6.0448 6.0448 6.2102 6.2102 6.3798 6.3798 6.6388 6.6388 7.7665 7.7665 8.1223 8.1223 8.3243 8.3243 8.7006 8.7006 8.8655 8.8655 9.0169 9.0169 9.4582 9.4582 9.7725 9.7725 10.1794 10.1794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3822 0.0860 ( 11316 PWs) bands (ev): -5.3870 -5.3870 -5.3555 -5.3555 -5.3036 -5.3036 -5.2921 -5.2921 -5.2845 -5.2845 -5.2815 -5.2815 -5.2720 -5.2720 -5.2649 -5.2649 -5.1865 -5.1865 -4.9227 -4.9227 -3.9633 -3.9633 -3.7634 -3.7634 -3.2301 -3.2301 -3.1860 -3.1860 -3.1540 -3.1540 -3.1387 -3.1387 -3.1176 -3.1176 -3.1055 -3.1055 -3.0812 -3.0812 -3.0757 -3.0757 -3.0524 -3.0524 -3.0482 -3.0482 -2.9989 -2.9989 -2.9861 -2.9861 -2.5464 -2.5464 -2.2862 -2.2862 0.0941 0.0941 1.0568 1.0568 1.3452 1.3452 1.5101 1.5101 2.7324 2.7324 2.9450 2.9450 3.4615 3.4615 3.9262 3.9262 4.5662 4.5662 4.9364 4.9364 5.3503 5.3503 5.3538 5.3538 5.5739 5.5739 5.7702 5.7702 6.2779 6.2779 6.3164 6.3164 6.5874 6.5874 6.7348 6.7348 7.8639 7.8639 8.2131 8.2131 8.3870 8.3870 8.7960 8.7960 8.8308 8.8308 9.1883 9.1883 9.4071 9.4071 9.9263 9.9263 9.9610 9.9610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3822 0.4122 ( 11342 PWs) bands (ev): -5.3857 -5.3857 -5.3427 -5.3427 -5.3055 -5.3055 -5.2922 -5.2922 -5.2840 -5.2840 -5.2788 -5.2788 -5.2697 -5.2697 -5.2665 -5.2665 -5.1681 -5.1681 -4.8513 -4.8513 -4.2851 -4.2851 -3.4999 -3.4999 -3.2547 -3.2547 -3.1801 -3.1801 -3.1566 -3.1566 -3.1392 -3.1392 -3.1185 -3.1185 -3.1083 -3.1083 -3.0886 -3.0886 -3.0733 -3.0733 -3.0546 -3.0546 -3.0359 -3.0359 -3.0160 -3.0160 -2.9370 -2.9370 -2.6958 -2.6958 -2.2635 -2.2635 0.2752 0.2752 0.7344 0.7344 1.2067 1.2067 1.9854 1.9854 2.7083 2.7083 3.1961 3.1961 3.6861 3.6861 3.9985 3.9985 4.4848 4.4848 4.6224 4.6224 5.1349 5.1349 5.4559 5.4559 5.6108 5.6108 5.7371 5.7371 6.0437 6.0437 6.1872 6.1872 6.4923 6.4923 6.7854 6.7854 7.6408 7.6408 8.0822 8.0822 8.3470 8.3470 8.6442 8.6442 8.9211 8.9211 9.1856 9.1856 9.3490 9.3490 9.7331 9.7331 10.0402 10.0402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6968 0.0430 ( 11329 PWs) bands (ev): -5.3877 -5.3877 -5.3594 -5.3594 -5.3030 -5.3030 -5.2974 -5.2974 -5.2867 -5.2867 -5.2779 -5.2779 -5.2728 -5.2728 -5.2674 -5.2674 -5.1316 -5.1316 -4.8921 -4.8921 -4.3484 -4.3484 -3.5781 -3.5781 -3.2767 -3.2767 -3.1747 -3.1747 -3.1568 -3.1568 -3.1348 -3.1348 -3.1135 -3.1135 -3.0970 -3.0970 -3.0826 -3.0826 -3.0742 -3.0742 -3.0501 -3.0501 -3.0428 -3.0428 -3.0167 -3.0167 -2.8941 -2.8941 -2.7339 -2.7339 -2.0192 -2.0192 0.3026 0.3026 1.2359 1.2359 1.5476 1.5476 1.6911 1.6911 2.4419 2.4419 3.2153 3.2153 3.3823 3.3823 4.0341 4.0341 4.3155 4.3155 4.4489 4.4489 4.8293 4.8293 5.2166 5.2166 5.5455 5.5455 5.8112 5.8112 5.9142 5.9142 6.0826 6.0826 6.3174 6.3174 6.7193 6.7193 7.8732 7.8732 8.2973 8.2973 8.5349 8.5349 8.8057 8.8057 8.9856 8.9856 9.2389 9.2389 9.5259 9.5259 9.9068 9.9068 10.1023 10.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6968 0.3692 ( 11336 PWs) bands (ev): -5.3997 -5.3997 -5.3477 -5.3477 -5.3019 -5.3019 -5.2941 -5.2941 -5.2892 -5.2892 -5.2829 -5.2829 -5.2770 -5.2770 -5.2687 -5.2687 -5.1433 -5.1433 -4.8479 -4.8479 -4.1150 -4.1150 -3.9654 -3.9654 -3.2154 -3.2154 -3.1767 -3.1767 -3.1549 -3.1549 -3.1431 -3.1431 -3.1257 -3.1257 -3.1085 -3.1085 -3.0832 -3.0832 -3.0699 -3.0699 -3.0522 -3.0522 -3.0378 -3.0378 -2.9984 -2.9984 -2.9815 -2.9815 -2.4271 -2.4271 -2.2483 -2.2483 0.4904 0.4904 0.7669 0.7669 1.5613 1.5613 1.9773 1.9773 3.0296 3.0296 3.1878 3.1878 3.6119 3.6119 3.9584 3.9584 4.2368 4.2368 4.4710 4.4710 4.7974 4.7974 5.0948 5.0948 5.2307 5.2307 5.6217 5.6217 5.8695 5.8695 6.1209 6.1209 6.3505 6.3505 6.5237 6.5237 7.8054 7.8054 8.1349 8.1349 8.4663 8.4663 8.7124 8.7124 8.8844 8.8844 9.1565 9.1565 9.5057 9.5057 9.7577 9.7577 10.2080 10.2080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6968-0.2832 ( 11346 PWs) bands (ev): -5.3930 -5.3930 -5.3427 -5.3427 -5.3023 -5.3023 -5.2965 -5.2965 -5.2863 -5.2863 -5.2799 -5.2799 -5.2739 -5.2739 -5.2679 -5.2679 -5.0464 -5.0464 -4.9014 -4.9014 -4.4752 -4.4752 -3.5655 -3.5655 -3.2759 -3.2759 -3.1820 -3.1820 -3.1501 -3.1501 -3.1405 -3.1405 -3.1254 -3.1254 -3.0972 -3.0972 -3.0866 -3.0866 -3.0719 -3.0719 -3.0553 -3.0553 -3.0415 -3.0415 -3.0169 -3.0169 -2.9389 -2.9389 -2.6156 -2.6156 -2.1082 -2.1082 0.4292 0.4292 0.9915 0.9915 1.6023 1.6023 1.9561 1.9561 2.5619 2.5619 3.1664 3.1664 3.4649 3.4649 3.7764 3.7764 4.3953 4.3953 4.7191 4.7191 4.9904 4.9904 5.2060 5.2060 5.3795 5.3795 5.5505 5.5505 5.8238 5.8238 6.0864 6.0864 6.3696 6.3696 6.5484 6.5484 7.8726 7.8726 8.0865 8.0865 8.1553 8.1553 8.5744 8.5744 9.1247 9.1247 9.3970 9.3970 9.6203 9.6203 9.8621 9.8621 10.0069 10.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2472 0.1720 ( 11338 PWs) bands (ev): -5.3838 -5.3838 -5.3375 -5.3375 -5.3256 -5.3256 -5.2958 -5.2958 -5.2915 -5.2915 -5.2763 -5.2763 -5.2749 -5.2749 -5.2648 -5.2648 -5.0486 -5.0486 -4.8187 -4.8187 -4.6951 -4.6951 -3.4149 -3.4149 -3.3917 -3.3917 -3.1645 -3.1645 -3.1535 -3.1535 -3.1390 -3.1390 -3.1096 -3.1096 -3.0972 -3.0972 -3.0849 -3.0849 -3.0719 -3.0719 -3.0515 -3.0515 -3.0475 -3.0475 -3.0069 -3.0069 -2.8408 -2.8408 -2.8248 -2.8248 -1.8454 -1.8454 0.9695 0.9695 1.0058 1.0058 1.5445 1.5445 1.8026 1.8026 2.5441 2.5441 3.1936 3.1936 3.3416 3.3416 3.9366 3.9366 4.3208 4.3208 4.3838 4.3838 4.8912 4.8912 4.9189 4.9189 5.1292 5.1292 5.4784 5.4784 5.7302 5.7302 5.7554 5.7554 6.1749 6.1749 6.6208 6.6208 8.0385 8.0385 8.1463 8.1463 8.5413 8.5413 8.5732 8.5732 8.8515 8.8515 9.1789 9.1789 9.8092 9.8092 9.8885 9.8885 10.1049 10.1049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2472 0.4982 ( 11381 PWs) bands (ev): -5.3807 -5.3807 -5.3614 -5.3614 -5.3098 -5.3098 -5.2985 -5.2985 -5.2893 -5.2893 -5.2831 -5.2831 -5.2748 -5.2748 -5.2684 -5.2684 -5.0284 -5.0284 -4.9054 -4.9054 -4.4185 -4.4185 -3.8691 -3.8691 -3.2247 -3.2247 -3.1734 -3.1734 -3.1559 -3.1559 -3.1466 -3.1466 -3.1242 -3.1242 -3.1106 -3.1106 -3.0746 -3.0746 -3.0655 -3.0655 -3.0597 -3.0597 -3.0398 -3.0398 -3.0095 -3.0095 -2.9739 -2.9739 -2.4526 -2.4526 -2.0449 -2.0449 0.9988 0.9988 1.0572 1.0572 1.5211 1.5211 1.7976 1.7976 2.9097 2.9097 3.1841 3.1841 3.5682 3.5682 3.8530 3.8530 4.0003 4.0003 4.1428 4.1428 4.9910 4.9910 5.0157 5.0157 5.1984 5.1984 5.4312 5.4312 5.9031 5.9031 5.9274 5.9274 6.3855 6.3855 6.4691 6.4691 7.3823 7.3823 7.8761 7.8761 8.4301 8.4301 8.5347 8.5347 8.9453 8.9453 9.1069 9.1069 9.3771 9.3771 9.7991 9.7991 10.1136 10.1136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1687 ev ! total energy = -637.29888212 Ry Harris-Foulkes estimate = -637.29888212 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.58328328 Ry hartree contribution = 123.61588095 Ry xc contribution = -228.08209210 Ry ewald contribution = -396.24938770 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file Tl2Te3.save init_run : 7.10s CPU 7.20s WALL ( 1 calls) electrons : 564.50s CPU 568.26s WALL ( 1 calls) Called by init_run: wfcinit : 6.67s CPU 6.73s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 481.10s CPU 484.21s WALL ( 27 calls) sum_band : 79.17s CPU 79.72s WALL ( 27 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 27 calls) v_h : 0.02s CPU 0.02s WALL ( 27 calls) v_xc : 0.23s CPU 0.22s WALL ( 27 calls) newd : 3.66s CPU 3.65s WALL ( 27 calls) mix_rho : 0.19s CPU 0.19s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.66s WALL ( 1430 calls) cegterg : 469.71s CPU 472.52s WALL ( 702 calls) Called by sum_band: sum_band:bec : 8.24s CPU 8.25s WALL ( 702 calls) addusdens : 1.61s CPU 1.62s WALL ( 27 calls) Called by *egterg: h_psi : 317.29s CPU 319.92s WALL ( 2467 calls) s_psi : 14.12s CPU 14.05s WALL ( 2467 calls) g_psi : 0.24s CPU 0.20s WALL ( 1739 calls) cdiaghg : 110.09s CPU 110.35s WALL ( 2415 calls) cegterg:over : 14.26s CPU 14.34s WALL ( 1739 calls) cegterg:upda : 6.87s CPU 6.87s WALL ( 1739 calls) cegterg:last : 3.36s CPU 3.38s WALL ( 702 calls) cdiaghg:chol : 3.87s CPU 3.80s WALL ( 2415 calls) cdiaghg:inve : 2.74s CPU 2.76s WALL ( 2415 calls) cdiaghg:para : 10.09s CPU 10.05s WALL ( 4830 calls) Called by h_psi: h_psi:vloc : 285.00s CPU 287.36s WALL ( 2467 calls) h_psi:vnl : 31.90s CPU 32.17s WALL ( 2467 calls) add_vuspsi : 15.37s CPU 15.61s WALL ( 2467 calls) General routines calbec : 23.42s CPU 23.49s WALL ( 3169 calls) fft : 1.06s CPU 1.02s WALL ( 831 calls) ffts : 0.19s CPU 0.22s WALL ( 216 calls) fftw : 340.24s CPU 342.93s WALL ( 859260 calls) interpolate : 0.39s CPU 0.40s WALL ( 216 calls) Parallel routines fft_scatter : 289.12s CPU 290.93s WALL ( 860307 calls) PWSCF : 9m47.74s CPU 9m54.08s WALL This run was terminated on: 9:39: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=