Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 9 1305 979 166 Max 37 31 10 1312 999 171 Sum 2647 2209 675 94247 71273 12073 bravais-lattice index = 14 lattice parameter (alat) = 13.2235 a.u. unit-cell volume = 1748.1390 (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 = 217.0000 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)= 13.223452 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.263280 celldm(5)= -0.263280 celldm(6)= -0.473440 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.473440 0.880826 0.000000 ) a(3) = ( -0.263280 -0.440413 0.858324 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.537496 0.582531 ) b(2) = ( 0.000000 1.135298 0.582531 ) b(3) = ( 0.000000 0.000000 1.165061 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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) In 13.00 114.81800 In( 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 =( 0.2632800 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4404130 ) ( 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 =( 0.2632800 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4404130 ) ( 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 0.2912653), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5825306), wk = 0.0156250 k( 4) = ( 0.0000000 0.2838245 0.1456327), wk = 0.0625000 k( 5) = ( 0.0000000 0.2838245 0.4368980), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5676490 -0.2912653), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5676490 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1343739 0.1456327), wk = 0.0625000 k( 9) = ( 0.2500000 0.1343739 0.4368980), wk = 0.0625000 k( 10) = ( 0.2500000 0.4181984 0.2912653), wk = 0.0625000 k( 11) = ( 0.2500000 0.4181984 0.5825306), wk = 0.0312500 k( 12) = ( 0.2500000 0.4181984 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4332751 -0.1456327), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4332751 -0.7281633), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1494506 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1494506 0.2912653), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1494506 -0.5825306), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2687478 -0.2912653), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2687478 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0150767 -0.1456327), wk = 0.0625000 k( 21) = ( -0.5000000 0.0150767 -0.7281633), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8363967 -0.5825306), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8363967 -0.2912653), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8363967 -1.1650613), 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: 94247 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 71273 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 270, 92) NL pseudopotentials 0.56 Mb ( 135, 272) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1306) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 270, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 75.98930, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 53.1 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 = 2.01E-04, avg # of iterations = 5.2 total cpu time spent up to now is 33.8 secs total energy = -627.62159758 Ry Harris-Foulkes estimate = -627.71075685 Ry estimated scf accuracy < 0.14216726 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.1 total cpu time spent up to now is 45.7 secs total energy = -627.65442407 Ry Harris-Foulkes estimate = -627.68825498 Ry estimated scf accuracy < 0.05765181 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-05, avg # of iterations = 2.4 total cpu time spent up to now is 56.3 secs total energy = -627.66562304 Ry Harris-Foulkes estimate = -627.66927835 Ry estimated scf accuracy < 0.00913691 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 5.6 total cpu time spent up to now is 71.3 secs total energy = -627.59335672 Ry Harris-Foulkes estimate = -627.72863757 Ry estimated scf accuracy < 8.47414501 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 4.0 total cpu time spent up to now is 83.9 secs total energy = -627.66903167 Ry Harris-Foulkes estimate = -627.66909053 Ry estimated scf accuracy < 0.00110358 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.5 total cpu time spent up to now is 94.3 secs total energy = -627.66920188 Ry Harris-Foulkes estimate = -627.66918943 Ry estimated scf accuracy < 0.00018604 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.1 total cpu time spent up to now is 102.6 secs total energy = -627.66920914 Ry Harris-Foulkes estimate = -627.66920804 Ry estimated scf accuracy < 0.00002341 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.1 total cpu time spent up to now is 112.1 secs total energy = -627.66921032 Ry Harris-Foulkes estimate = -627.66921023 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 131.2 secs total energy = -627.66921053 Ry Harris-Foulkes estimate = -627.66921055 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 141.3 secs total energy = -627.66921054 Ry Harris-Foulkes estimate = -627.66921055 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 149.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8871 PWs) bands (ev): -8.1869 -8.1869 -8.1621 -8.1621 -8.1479 -8.1479 -8.1431 -8.1431 -7.4103 -7.4103 -7.3344 -7.3344 -7.3200 -7.3200 -7.2616 -7.2616 -7.2605 -7.2605 -7.2566 -7.2566 -5.2590 -5.2590 -5.2285 -5.2285 -5.2176 -5.2176 -5.2159 -5.2159 -4.7979 -4.7979 -3.6049 -3.6049 -3.4301 -3.4301 -3.2555 -3.2555 -3.1350 -3.1350 -3.0088 -3.0088 -2.9793 -2.9793 -2.8572 -2.8572 -2.7903 -2.7903 -2.7692 -2.7692 0.9751 0.9751 1.8645 1.8645 2.5349 2.5349 2.8825 2.8825 2.9013 2.9013 3.3463 3.3463 3.3677 3.3677 3.4676 3.4676 3.6177 3.6177 4.0858 4.0858 5.3843 5.3843 6.1291 6.1291 6.3203 6.3203 6.4883 6.4883 8.7500 8.7500 9.5262 9.5262 9.8644 9.8644 10.1111 10.1111 10.7182 10.7182 11.1612 11.1612 11.5288 11.5288 12.0829 12.0831 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 0.2913 ( 8918 PWs) bands (ev): -8.1864 -8.1864 -8.1623 -8.1623 -8.1479 -8.1479 -8.1420 -8.1420 -7.4097 -7.4097 -7.3345 -7.3345 -7.3178 -7.3178 -7.2616 -7.2616 -7.2606 -7.2606 -7.2569 -7.2569 -5.2580 -5.2580 -5.2284 -5.2284 -5.2158 -5.2158 -5.2126 -5.2126 -4.6443 -4.6443 -3.6528 -3.6528 -3.4789 -3.4789 -3.2721 -3.2721 -3.1352 -3.1352 -3.0097 -3.0097 -2.9963 -2.9963 -2.9145 -2.9145 -2.8463 -2.8463 -2.8307 -2.8307 0.8885 0.8885 1.5813 1.5813 2.1304 2.1304 2.3373 2.3373 3.1804 3.1804 3.5310 3.5310 4.0370 4.0370 4.0640 4.0640 4.4740 4.4740 4.5681 4.5681 5.1693 5.1693 5.9168 5.9168 6.4540 6.4540 6.6000 6.6000 8.4092 8.4092 8.7559 8.7559 9.1625 9.1625 10.0896 10.0896 10.2256 10.2256 10.6488 10.6488 11.2047 11.2047 11.2995 11.2995 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 0.0000-0.5825 ( 8904 PWs) bands (ev): -8.1858 -8.1858 -8.1623 -8.1623 -8.1479 -8.1479 -8.1409 -8.1409 -7.4090 -7.4090 -7.3345 -7.3345 -7.3157 -7.3157 -7.2615 -7.2615 -7.2607 -7.2607 -7.2570 -7.2570 -5.2573 -5.2573 -5.2275 -5.2275 -5.2136 -5.2136 -5.2109 -5.2109 -4.3975 -4.3975 -3.8266 -3.8266 -3.5670 -3.5670 -3.2286 -3.2286 -3.1354 -3.1354 -3.0413 -3.0413 -3.0098 -3.0098 -2.9510 -2.9510 -2.9017 -2.9017 -2.8751 -2.8751 0.9525 0.9525 1.3920 1.3920 1.7835 1.7835 1.9424 1.9424 3.5775 3.5775 3.7791 3.7791 4.2616 4.2616 4.7124 4.7124 5.1255 5.1255 5.3657 5.3657 5.5370 5.5370 5.8653 5.8653 5.9768 5.9768 6.3160 6.3160 8.0964 8.0964 8.4677 8.4677 8.8706 8.8706 9.1032 9.1032 9.1443 9.1443 10.1143 10.1143 11.0120 11.0120 11.6648 11.6648 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 0.2838 0.1456 ( 8890 PWs) bands (ev): -8.1851 -8.1851 -8.1716 -8.1716 -8.1373 -8.1373 -8.1360 -8.1360 -7.4030 -7.4030 -7.3316 -7.3316 -7.3182 -7.3182 -7.2790 -7.2790 -7.2619 -7.2619 -7.2590 -7.2590 -5.2493 -5.2493 -5.2299 -5.2299 -5.2181 -5.2181 -5.2110 -5.2110 -4.5852 -4.5852 -3.6761 -3.6761 -3.4460 -3.4460 -3.3576 -3.3576 -3.1116 -3.1116 -3.0189 -3.0189 -2.9975 -2.9975 -2.9157 -2.9157 -2.8731 -2.8731 -2.8441 -2.8441 1.0120 1.0120 1.4915 1.4915 1.7632 1.7632 2.4534 2.4534 3.2196 3.2196 3.4385 3.4385 4.0620 4.0620 4.3512 4.3512 4.4745 4.4745 5.1918 5.1918 5.3052 5.3052 5.8243 5.8243 6.0447 6.0447 6.4394 6.4394 8.4503 8.4503 9.1278 9.1278 9.2939 9.2939 9.8722 9.8722 10.1283 10.1283 10.5425 10.5425 11.0078 11.0078 11.3983 11.3983 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 0.2838 0.4369 ( 8916 PWs) bands (ev): -8.1843 -8.1843 -8.1720 -8.1720 -8.1362 -8.1362 -8.1359 -8.1359 -7.4025 -7.4025 -7.3298 -7.3298 -7.3182 -7.3182 -7.2785 -7.2785 -7.2626 -7.2626 -7.2589 -7.2589 -5.2498 -5.2498 -5.2280 -5.2280 -5.2137 -5.2137 -5.2114 -5.2114 -4.3349 -4.3349 -3.7288 -3.7288 -3.6206 -3.6206 -3.3578 -3.3578 -3.1091 -3.1091 -3.0387 -3.0387 -3.0048 -3.0048 -2.9613 -2.9613 -2.9452 -2.9452 -2.8904 -2.8904 0.9105 0.9105 1.4153 1.4153 1.6827 1.6827 1.9977 1.9977 3.5999 3.5999 4.1663 4.1663 4.3406 4.3406 4.6450 4.6450 5.1249 5.1249 5.2413 5.2413 5.4714 5.4714 5.6677 5.6677 6.0671 6.0671 6.3619 6.3619 7.7972 7.7972 8.6285 8.6285 9.2634 9.2634 9.6317 9.6317 9.7893 9.7893 10.4367 10.4368 10.6176 10.6176 10.7526 10.7526 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 = 0.0000-0.5676-0.2913 ( 8912 PWs) bands (ev): -8.1801 -8.1801 -8.1801 -8.1801 -8.1299 -8.1299 -8.1299 -8.1299 -7.3725 -7.3725 -7.3725 -7.3725 -7.2848 -7.2848 -7.2848 -7.2848 -7.2739 -7.2739 -7.2739 -7.2739 -5.2353 -5.2353 -5.2353 -5.2353 -5.2129 -5.2129 -5.2129 -5.2129 -4.0568 -4.0568 -4.0568 -4.0568 -3.4830 -3.4830 -3.4830 -3.4830 -3.0472 -3.0472 -3.0472 -3.0472 -3.0192 -3.0192 -3.0192 -3.0192 -2.9106 -2.9106 -2.9105 -2.9105 1.1675 1.1675 1.1675 1.1675 1.7222 1.7222 1.7222 1.7222 3.8918 3.8918 3.8918 3.8918 4.7245 4.7245 4.7245 4.7245 5.2199 5.2199 5.2199 5.2199 5.7158 5.7158 5.7158 5.7158 6.0829 6.0829 6.0829 6.0829 8.2886 8.2886 8.2886 8.2886 9.2907 9.2907 9.2907 9.2907 9.9127 9.9127 9.9127 9.9127 10.8992 10.8992 10.8992 10.8992 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 = 0.0000-0.5676-0.0000 ( 8897 PWs) bands (ev): -8.1805 -8.1805 -8.1796 -8.1796 -8.1303 -8.1303 -8.1295 -8.1295 -7.3726 -7.3726 -7.3723 -7.3723 -7.2848 -7.2848 -7.2847 -7.2847 -7.2745 -7.2745 -7.2733 -7.2733 -5.2372 -5.2372 -5.2328 -5.2328 -5.2166 -5.2166 -5.2095 -5.2095 -4.1679 -4.1679 -3.9064 -3.9064 -3.5264 -3.5264 -3.4720 -3.4720 -3.0544 -3.0544 -3.0411 -3.0411 -3.0301 -3.0301 -2.9890 -2.9890 -2.9544 -2.9544 -2.8989 -2.8989 1.1213 1.1213 1.3106 1.3106 1.4810 1.4810 1.9509 1.9509 3.6139 3.6139 3.9695 3.9695 4.5681 4.5681 4.9725 4.9725 5.1422 5.1422 5.3310 5.3310 5.6008 5.6008 5.8344 5.8344 5.9615 5.9615 6.2686 6.2686 7.8146 7.8146 8.6851 8.6851 9.2990 9.2990 9.6103 9.6103 10.1010 10.1010 10.1999 10.1999 10.4348 10.4348 10.5622 10.5622 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 0.1344 0.1456 ( 8890 PWs) bands (ev): -8.1851 -8.1851 -8.1716 -8.1716 -8.1373 -8.1373 -8.1360 -8.1360 -7.4030 -7.4030 -7.3316 -7.3316 -7.3182 -7.3182 -7.2790 -7.2790 -7.2619 -7.2619 -7.2590 -7.2590 -5.2493 -5.2493 -5.2299 -5.2299 -5.2181 -5.2181 -5.2110 -5.2110 -4.5852 -4.5852 -3.6761 -3.6761 -3.4460 -3.4460 -3.3576 -3.3576 -3.1116 -3.1116 -3.0189 -3.0189 -2.9975 -2.9975 -2.9157 -2.9157 -2.8731 -2.8731 -2.8441 -2.8441 1.0120 1.0120 1.4915 1.4915 1.7632 1.7632 2.4534 2.4534 3.2196 3.2196 3.4385 3.4385 4.0620 4.0620 4.3512 4.3512 4.4745 4.4745 5.1918 5.1918 5.3052 5.3052 5.8243 5.8243 6.0447 6.0447 6.4394 6.4394 8.4503 8.4503 9.1278 9.1278 9.2939 9.2939 9.8722 9.8722 10.1283 10.1283 10.5425 10.5425 11.0078 11.0078 11.3983 11.3983 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 0.1344 0.4369 ( 8916 PWs) bands (ev): -8.1843 -8.1843 -8.1720 -8.1720 -8.1362 -8.1362 -8.1359 -8.1359 -7.4025 -7.4025 -7.3298 -7.3298 -7.3182 -7.3182 -7.2785 -7.2785 -7.2626 -7.2626 -7.2589 -7.2589 -5.2498 -5.2498 -5.2280 -5.2280 -5.2137 -5.2137 -5.2114 -5.2114 -4.3349 -4.3349 -3.7288 -3.7288 -3.6206 -3.6206 -3.3578 -3.3578 -3.1091 -3.1091 -3.0387 -3.0387 -3.0048 -3.0048 -2.9613 -2.9613 -2.9452 -2.9452 -2.8904 -2.8904 0.9105 0.9105 1.4153 1.4153 1.6827 1.6827 1.9977 1.9977 3.5999 3.5999 4.1663 4.1663 4.3406 4.3406 4.6450 4.6450 5.1249 5.1249 5.2413 5.2413 5.4714 5.4714 5.6677 5.6677 6.0671 6.0671 6.3619 6.3619 7.7972 7.7972 8.6285 8.6285 9.2634 9.2634 9.6317 9.6317 9.7893 9.7893 10.4367 10.4367 10.6176 10.6176 10.7526 10.7526 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 0.4182 0.2913 ( 8897 PWs) bands (ev): -8.1805 -8.1805 -8.1796 -8.1796 -8.1303 -8.1303 -8.1295 -8.1295 -7.3726 -7.3726 -7.3723 -7.3723 -7.2848 -7.2848 -7.2847 -7.2847 -7.2745 -7.2745 -7.2733 -7.2733 -5.2372 -5.2372 -5.2328 -5.2328 -5.2166 -5.2166 -5.2095 -5.2095 -4.1679 -4.1679 -3.9064 -3.9064 -3.5264 -3.5264 -3.4720 -3.4720 -3.0544 -3.0544 -3.0411 -3.0411 -3.0301 -3.0301 -2.9890 -2.9890 -2.9544 -2.9544 -2.8989 -2.8989 1.1213 1.1213 1.3106 1.3106 1.4810 1.4810 1.9509 1.9509 3.6139 3.6139 3.9695 3.9695 4.5681 4.5681 4.9725 4.9725 5.1422 5.1422 5.3309 5.3309 5.6008 5.6008 5.8344 5.8344 5.9615 5.9615 6.2685 6.2685 7.8145 7.8145 8.6852 8.6852 9.2990 9.2990 9.6103 9.6103 10.1010 10.1010 10.1999 10.1999 10.4348 10.4348 10.5622 10.5622 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 0.4182 0.5825 ( 8912 PWs) bands (ev): -8.1801 -8.1801 -8.1801 -8.1801 -8.1299 -8.1299 -8.1299 -8.1299 -7.3725 -7.3725 -7.3725 -7.3725 -7.2847 -7.2847 -7.2847 -7.2847 -7.2738 -7.2738 -7.2738 -7.2738 -5.2359 -5.2359 -5.2359 -5.2359 -5.2132 -5.2132 -5.2132 -5.2132 -4.0029 -4.0029 -4.0029 -4.0029 -3.5367 -3.5367 -3.5366 -3.5366 -3.0516 -3.0516 -3.0516 -3.0516 -3.0022 -3.0022 -3.0022 -3.0022 -2.9534 -2.9534 -2.9534 -2.9534 1.3024 1.3024 1.3024 1.3024 1.6805 1.6805 1.6805 1.6805 4.2251 4.2251 4.2252 4.2252 4.5443 4.5443 4.5443 4.5443 4.9369 4.9369 4.9369 4.9369 5.4784 5.4784 5.4784 5.4784 6.1496 6.1496 6.1497 6.1497 8.2004 8.2004 8.2005 8.2005 9.8382 9.8382 9.8382 9.8382 10.4493 10.4493 10.4493 10.4493 10.7397 10.7397 10.7397 10.7397 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 0.4182 0.0000 ( 8914 PWs) bands (ev): -8.1810 -8.1810 -8.1791 -8.1791 -8.1308 -8.1308 -8.1292 -8.1292 -7.3727 -7.3727 -7.3721 -7.3721 -7.2849 -7.2849 -7.2848 -7.2848 -7.2754 -7.2754 -7.2729 -7.2729 -5.2380 -5.2380 -5.2286 -5.2286 -5.2209 -5.2209 -5.2062 -5.2062 -4.2885 -4.2885 -3.7782 -3.7782 -3.5192 -3.5192 -3.4701 -3.4701 -3.0579 -3.0579 -3.0421 -3.0421 -3.0287 -3.0287 -2.9770 -2.9770 -2.9508 -2.9508 -2.8877 -2.8877 0.9498 0.9498 1.2560 1.2560 1.6059 1.6059 2.1644 2.1644 3.2637 3.2637 3.3440 3.3440 4.9548 4.9548 5.0869 5.0869 5.2716 5.2716 5.3593 5.3593 5.7533 5.7533 6.1116 6.1116 6.2661 6.2661 6.4136 6.4136 7.8155 7.8155 8.6074 8.6074 8.8908 8.8908 9.3096 9.3096 9.7549 9.7549 10.2869 10.2869 10.4715 10.4715 10.6674 10.6674 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 = 0.2500-0.4333-0.1456 ( 8916 PWs) bands (ev): -8.1843 -8.1843 -8.1720 -8.1720 -8.1362 -8.1362 -8.1359 -8.1359 -7.4025 -7.4025 -7.3298 -7.3298 -7.3182 -7.3182 -7.2785 -7.2785 -7.2626 -7.2626 -7.2589 -7.2589 -5.2498 -5.2498 -5.2280 -5.2280 -5.2137 -5.2137 -5.2114 -5.2114 -4.3349 -4.3349 -3.7288 -3.7288 -3.6206 -3.6206 -3.3578 -3.3578 -3.1091 -3.1091 -3.0387 -3.0387 -3.0048 -3.0048 -2.9613 -2.9613 -2.9452 -2.9452 -2.8904 -2.8904 0.9105 0.9105 1.4153 1.4153 1.6827 1.6827 1.9977 1.9977 3.5999 3.5999 4.1663 4.1663 4.3406 4.3406 4.6450 4.6450 5.1249 5.1249 5.2413 5.2413 5.4714 5.4714 5.6677 5.6677 6.0671 6.0671 6.3619 6.3619 7.7972 7.7972 8.6285 8.6285 9.2634 9.2634 9.6316 9.6316 9.7893 9.7893 10.4368 10.4368 10.6176 10.6176 10.7526 10.7526 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 = 0.2500-0.4333-0.7282 ( 8912 PWs) bands (ev): -8.1835 -8.1835 -8.1723 -8.1723 -8.1363 -8.1363 -8.1349 -8.1349 -7.4020 -7.4020 -7.3280 -7.3280 -7.3182 -7.3182 -7.2781 -7.2781 -7.2634 -7.2634 -7.2591 -7.2591 -5.2499 -5.2499 -5.2218 -5.2218 -5.2141 -5.2141 -5.2078 -5.2078 -4.0964 -4.0964 -3.7851 -3.7851 -3.5959 -3.5959 -3.5306 -3.5306 -3.1010 -3.1010 -3.0705 -3.0705 -3.0145 -3.0145 -2.9918 -2.9918 -2.9733 -2.9733 -2.9150 -2.9150 0.5620 0.5620 1.2019 1.2019 1.4695 1.4695 2.2639 2.2639 4.0630 4.0630 4.2311 4.2311 4.6737 4.6737 4.9385 4.9385 5.2529 5.2529 5.5815 5.5815 5.6789 5.6789 5.9408 5.9408 6.2028 6.2028 6.5733 6.5733 7.9674 7.9674 8.6484 8.6484 8.7909 8.7909 8.9709 8.9709 9.1647 9.1647 9.9901 9.9901 10.1931 10.1931 10.5907 10.5907 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 = 0.2500-0.1495-0.0000 ( 8918 PWs) bands (ev): -8.1864 -8.1864 -8.1623 -8.1623 -8.1479 -8.1479 -8.1420 -8.1420 -7.4097 -7.4097 -7.3345 -7.3345 -7.3178 -7.3178 -7.2616 -7.2616 -7.2606 -7.2606 -7.2569 -7.2569 -5.2580 -5.2580 -5.2284 -5.2284 -5.2158 -5.2158 -5.2126 -5.2126 -4.6443 -4.6443 -3.6528 -3.6528 -3.4789 -3.4789 -3.2722 -3.2722 -3.1352 -3.1352 -3.0097 -3.0097 -2.9963 -2.9963 -2.9145 -2.9145 -2.8463 -2.8463 -2.8307 -2.8307 0.8885 0.8885 1.5813 1.5813 2.1304 2.1304 2.3373 2.3373 3.1804 3.1804 3.5310 3.5310 4.0370 4.0370 4.0640 4.0640 4.4740 4.4740 4.5682 4.5682 5.1692 5.1692 5.9168 5.9168 6.4540 6.4540 6.6000 6.6000 8.4092 8.4092 8.7559 8.7559 9.1625 9.1625 10.0896 10.0896 10.2255 10.2255 10.6488 10.6488 11.2047 11.2047 11.2995 11.2995 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 = 0.2500-0.1495 0.2913 ( 8897 PWs) bands (ev): -8.1858 -8.1858 -8.1623 -8.1623 -8.1480 -8.1480 -8.1408 -8.1408 -7.4091 -7.4091 -7.3345 -7.3345 -7.3156 -7.3156 -7.2616 -7.2616 -7.2607 -7.2607 -7.2573 -7.2573 -5.2575 -5.2575 -5.2259 -5.2259 -5.2145 -5.2145 -5.2098 -5.2098 -4.4946 -4.4946 -3.6656 -3.6656 -3.4500 -3.4500 -3.3906 -3.3906 -3.1354 -3.1354 -3.0199 -3.0199 -3.0103 -3.0103 -2.9428 -2.9428 -2.9192 -2.9192 -2.8675 -2.8675 0.6882 0.6882 1.1386 1.1386 1.9497 1.9497 2.6565 2.6565 3.2722 3.2722 3.7976 3.7976 4.2911 4.2911 4.6729 4.6729 4.8573 4.8573 5.2094 5.2094 5.4517 5.4517 5.6629 5.6629 6.1634 6.1634 6.4661 6.4661 8.1316 8.1316 8.6172 8.6172 8.8207 8.8207 9.9533 9.9533 10.1163 10.1163 10.4241 10.4241 10.5919 10.5919 11.0361 11.0362 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 = 0.2500-0.1495-0.5825 ( 8930 PWs) bands (ev): -8.1853 -8.1853 -8.1624 -8.1624 -8.1480 -8.1480 -8.1398 -8.1398 -7.4085 -7.4085 -7.3347 -7.3347 -7.3135 -7.3135 -7.2615 -7.2615 -7.2611 -7.2611 -7.2577 -7.2577 -5.2571 -5.2571 -5.2226 -5.2226 -5.2116 -5.2116 -5.2093 -5.2093 -4.2510 -4.2510 -3.7651 -3.7651 -3.5770 -3.5770 -3.3728 -3.3728 -3.1355 -3.1355 -3.0684 -3.0684 -3.0109 -3.0109 -2.9670 -2.9670 -2.9591 -2.9591 -2.9050 -2.9050 0.5625 0.5625 0.9173 0.9173 1.6293 1.6293 2.7253 2.7253 3.6974 3.6974 4.4035 4.4035 4.6472 4.6472 4.7761 4.7761 5.2024 5.2024 5.4485 5.4485 5.6685 5.6685 5.8250 5.8250 6.0126 6.0126 6.6565 6.6565 7.5447 7.5447 8.1229 8.1229 9.1182 9.1182 9.2416 9.2416 9.5641 9.5641 10.0640 10.0640 10.4868 10.4868 10.6284 10.6284 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 =-0.5000-0.2687-0.2913 ( 8912 PWs) bands (ev): -8.1801 -8.1801 -8.1801 -8.1801 -8.1299 -8.1299 -8.1299 -8.1299 -7.3725 -7.3725 -7.3725 -7.3725 -7.2848 -7.2848 -7.2848 -7.2848 -7.2739 -7.2739 -7.2739 -7.2739 -5.2353 -5.2353 -5.2353 -5.2353 -5.2129 -5.2129 -5.2129 -5.2129 -4.0568 -4.0568 -4.0568 -4.0568 -3.4830 -3.4830 -3.4830 -3.4830 -3.0472 -3.0472 -3.0472 -3.0472 -3.0192 -3.0192 -3.0192 -3.0192 -2.9106 -2.9106 -2.9105 -2.9105 1.1675 1.1675 1.1675 1.1675 1.7222 1.7222 1.7222 1.7222 3.8918 3.8918 3.8918 3.8918 4.7245 4.7245 4.7245 4.7245 5.2199 5.2199 5.2199 5.2199 5.7158 5.7158 5.7158 5.7158 6.0829 6.0829 6.0829 6.0829 8.2886 8.2886 8.2886 8.2886 9.2907 9.2907 9.2907 9.2907 9.9127 9.9127 9.9127 9.9127 10.8992 10.8992 10.8992 10.8992 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 =-0.5000-0.2687 0.0000 ( 8897 PWs) bands (ev): -8.1805 -8.1805 -8.1796 -8.1796 -8.1303 -8.1303 -8.1295 -8.1295 -7.3726 -7.3726 -7.3723 -7.3723 -7.2848 -7.2848 -7.2847 -7.2847 -7.2745 -7.2745 -7.2733 -7.2733 -5.2372 -5.2372 -5.2328 -5.2328 -5.2166 -5.2166 -5.2095 -5.2095 -4.1679 -4.1679 -3.9064 -3.9064 -3.5264 -3.5264 -3.4720 -3.4720 -3.0544 -3.0544 -3.0411 -3.0411 -3.0301 -3.0301 -2.9890 -2.9890 -2.9544 -2.9544 -2.8989 -2.8989 1.1213 1.1213 1.3106 1.3106 1.4810 1.4810 1.9509 1.9509 3.6139 3.6139 3.9695 3.9695 4.5681 4.5681 4.9725 4.9725 5.1422 5.1422 5.3310 5.3310 5.6008 5.6008 5.8344 5.8344 5.9615 5.9615 6.2686 6.2686 7.8146 7.8146 8.6851 8.6851 9.2990 9.2990 9.6103 9.6103 10.1010 10.1010 10.1999 10.1999 10.4348 10.4348 10.5622 10.5623 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 0.0151-0.1456 ( 8916 PWs) bands (ev): -8.1843 -8.1843 -8.1720 -8.1720 -8.1362 -8.1362 -8.1359 -8.1359 -7.4025 -7.4025 -7.3298 -7.3298 -7.3182 -7.3182 -7.2785 -7.2785 -7.2626 -7.2626 -7.2589 -7.2589 -5.2498 -5.2498 -5.2280 -5.2280 -5.2137 -5.2137 -5.2114 -5.2114 -4.3349 -4.3349 -3.7288 -3.7288 -3.6206 -3.6206 -3.3578 -3.3578 -3.1091 -3.1091 -3.0387 -3.0387 -3.0048 -3.0048 -2.9613 -2.9613 -2.9452 -2.9452 -2.8904 -2.8904 0.9105 0.9105 1.4153 1.4153 1.6827 1.6827 1.9977 1.9977 3.5999 3.5999 4.1663 4.1663 4.3406 4.3406 4.6450 4.6450 5.1249 5.1249 5.2413 5.2413 5.4714 5.4714 5.6677 5.6677 6.0671 6.0671 6.3619 6.3619 7.7972 7.7972 8.6285 8.6285 9.2634 9.2634 9.6317 9.6317 9.7893 9.7893 10.4368 10.4368 10.6176 10.6176 10.7526 10.7526 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 0.0151-0.7282 ( 8912 PWs) bands (ev): -8.1835 -8.1835 -8.1723 -8.1723 -8.1363 -8.1363 -8.1349 -8.1349 -7.4020 -7.4020 -7.3280 -7.3280 -7.3182 -7.3182 -7.2781 -7.2781 -7.2634 -7.2634 -7.2591 -7.2591 -5.2499 -5.2499 -5.2218 -5.2218 -5.2141 -5.2141 -5.2078 -5.2078 -4.0964 -4.0964 -3.7851 -3.7851 -3.5959 -3.5959 -3.5306 -3.5306 -3.1010 -3.1010 -3.0705 -3.0705 -3.0145 -3.0145 -2.9918 -2.9918 -2.9733 -2.9733 -2.9150 -2.9150 0.5620 0.5620 1.2019 1.2019 1.4695 1.4695 2.2639 2.2639 4.0630 4.0630 4.2311 4.2311 4.6737 4.6737 4.9385 4.9385 5.2529 5.2529 5.5815 5.5815 5.6789 5.6789 5.9408 5.9408 6.2028 6.2028 6.5733 6.5733 7.9674 7.9674 8.6484 8.6484 8.7909 8.7909 8.9709 8.9709 9.1647 9.1647 9.9901 9.9901 10.1931 10.1931 10.5907 10.5907 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 =-0.5000-0.8364-0.5825 ( 8904 PWs) bands (ev): -8.1858 -8.1858 -8.1623 -8.1623 -8.1479 -8.1479 -8.1409 -8.1409 -7.4090 -7.4090 -7.3345 -7.3345 -7.3157 -7.3157 -7.2615 -7.2615 -7.2607 -7.2607 -7.2570 -7.2570 -5.2573 -5.2573 -5.2275 -5.2275 -5.2136 -5.2136 -5.2109 -5.2109 -4.3975 -4.3975 -3.8266 -3.8266 -3.5670 -3.5670 -3.2286 -3.2286 -3.1354 -3.1354 -3.0413 -3.0413 -3.0098 -3.0098 -2.9510 -2.9510 -2.9017 -2.9017 -2.8751 -2.8751 0.9525 0.9525 1.3920 1.3920 1.7835 1.7835 1.9424 1.9424 3.5775 3.5775 3.7791 3.7791 4.2617 4.2617 4.7124 4.7124 5.1256 5.1256 5.3657 5.3657 5.5370 5.5370 5.8653 5.8653 5.9768 5.9768 6.3159 6.3159 8.0964 8.0964 8.4677 8.4677 8.8706 8.8706 9.1032 9.1032 9.1443 9.1443 10.1143 10.1143 11.0121 11.0121 11.6646 11.6646 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 =-0.5000-0.8364-0.2913 ( 8930 PWs) bands (ev): -8.1853 -8.1853 -8.1624 -8.1624 -8.1480 -8.1480 -8.1398 -8.1398 -7.4085 -7.4085 -7.3347 -7.3347 -7.3135 -7.3135 -7.2615 -7.2615 -7.2611 -7.2611 -7.2577 -7.2577 -5.2571 -5.2571 -5.2226 -5.2226 -5.2116 -5.2116 -5.2093 -5.2093 -4.2510 -4.2510 -3.7651 -3.7651 -3.5770 -3.5770 -3.3729 -3.3729 -3.1355 -3.1355 -3.0684 -3.0684 -3.0109 -3.0109 -2.9670 -2.9670 -2.9591 -2.9591 -2.9050 -2.9050 0.5625 0.5625 0.9173 0.9173 1.6293 1.6293 2.7253 2.7253 3.6974 3.6974 4.4034 4.4034 4.6472 4.6472 4.7762 4.7762 5.2024 5.2024 5.4485 5.4485 5.6686 5.6686 5.8250 5.8250 6.0126 6.0126 6.6565 6.6565 7.5447 7.5447 8.1229 8.1229 9.1182 9.1182 9.2416 9.2416 9.5641 9.5641 10.0640 10.0640 10.4868 10.4868 10.6284 10.6284 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 =-0.5000-0.8364-1.1651 ( 8946 PWs) bands (ev): -8.1847 -8.1847 -8.1626 -8.1626 -8.1481 -8.1481 -8.1388 -8.1388 -7.4080 -7.4080 -7.3348 -7.3348 -7.3113 -7.3113 -7.2615 -7.2615 -7.2614 -7.2614 -7.2584 -7.2584 -5.2569 -5.2569 -5.2121 -5.2121 -5.2119 -5.2119 -5.2108 -5.2108 -3.9802 -3.9802 -3.6954 -3.6954 -3.6928 -3.6928 -3.5523 -3.5523 -3.1357 -3.1357 -3.1007 -3.1007 -3.0115 -3.0115 -2.9990 -2.9990 -2.9756 -2.9756 -2.9455 -2.9455 0.2476 0.2476 0.6919 0.6919 1.5255 1.5255 3.3014 3.3014 4.2426 4.2426 4.4424 4.4424 5.0286 5.0286 5.0534 5.0534 5.1094 5.1094 5.2184 5.2184 5.4913 5.4913 5.9482 5.9482 6.4397 6.4397 7.0436 7.0436 7.4434 7.4434 8.3932 8.3932 9.1561 9.1561 9.2113 9.2113 9.6241 9.6241 9.6438 9.6438 9.8646 9.8646 9.9921 9.9921 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 7.2435 ev ! total energy = -627.66921054 Ry Harris-Foulkes estimate = -627.66921054 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.75808299 Ry hartree contribution = 142.21195398 Ry xc contribution = -223.11567940 Ry ewald contribution = -363.00740213 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TlInTe2.save init_run : 3.76s CPU 3.87s WALL ( 1 calls) electrons : 136.88s CPU 138.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.33s CPU 3.38s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.55s CPU 118.65s WALL ( 12 calls) sum_band : 17.90s CPU 18.08s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 1.38s CPU 1.39s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.22s WALL ( 600 calls) cegterg : 114.48s CPU 115.42s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.61s CPU 2.63s WALL ( 288 calls) addusdens : 0.66s CPU 0.66s WALL ( 12 calls) Called by *egterg: h_psi : 73.27s CPU 74.12s WALL ( 1201 calls) s_psi : 5.80s CPU 5.78s WALL ( 1201 calls) g_psi : 0.06s CPU 0.07s WALL ( 889 calls) cdiaghg : 28.93s CPU 29.01s WALL ( 1153 calls) cegterg:over : 4.04s CPU 4.03s WALL ( 889 calls) cegterg:upda : 2.17s CPU 2.16s WALL ( 889 calls) cegterg:last : 0.89s CPU 0.85s WALL ( 288 calls) cdiaghg:chol : 1.10s CPU 1.11s WALL ( 1153 calls) cdiaghg:inve : 0.86s CPU 0.84s WALL ( 1153 calls) cdiaghg:para : 1.85s CPU 1.93s WALL ( 2306 calls) Called by h_psi: h_psi:vloc : 64.35s CPU 65.14s WALL ( 1201 calls) h_psi:vnl : 8.86s CPU 8.88s WALL ( 1201 calls) add_vuspsi : 4.68s CPU 4.67s WALL ( 1201 calls) General routines calbec : 5.76s CPU 5.80s WALL ( 1489 calls) fft : 0.15s CPU 0.16s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 75.19s CPU 76.03s WALL ( 331796 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 55.30s CPU 55.55s WALL ( 332258 calls) PWSCF : 2m29.33s CPU 2m36.75s WALL This run was terminated on: 5:36:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=