Program PWSCF v.5.1.1 starts on 2Nov2015 at 7: 5:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 13 4 1444 1079 172 Max 18 14 5 1463 1108 184 Sum 793 649 199 69589 52585 8507 bravais-lattice index = 14 lattice parameter (alat) = 7.2565 a.u. unit-cell volume = 1290.9262 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.256548 celldm(2)= 1.000000 celldm(3)= 3.901042 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.901042 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.256342 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for In read from file: /home/autes/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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) In 13.00 114.81800 In( 1.00) 12 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0854473), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0854473), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0854473), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0854473), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0854473), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0854473), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0854473), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0854473), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0854473), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0854473), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0854473), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0854473), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 69589 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 52585 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 296, 92) NL pseudopotentials 0.61 Mb ( 148, 272) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1454) G-vector shells 0.01 Mb ( 735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 296, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.99004, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 50.4 secs per-process dynamical memory: 50.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.8 secs total energy = -597.16250836 Ry Harris-Foulkes estimate = -597.36545538 Ry estimated scf accuracy < 0.49473316 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 101.8 secs total energy = -597.20116890 Ry Harris-Foulkes estimate = -597.22386556 Ry estimated scf accuracy < 0.07055475 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-05, avg # of iterations = 5.5 total cpu time spent up to now is 130.4 secs total energy = -596.90063708 Ry Harris-Foulkes estimate = -597.38918482 Ry estimated scf accuracy < 44.62951071 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-05, avg # of iterations = 3.3 total cpu time spent up to now is 152.0 secs total energy = -597.21486030 Ry Harris-Foulkes estimate = -597.21734359 Ry estimated scf accuracy < 0.02429078 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 4.8 total cpu time spent up to now is 171.1 secs total energy = -597.21543272 Ry Harris-Foulkes estimate = -597.21723824 Ry estimated scf accuracy < 0.01393872 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.83E-05, avg # of iterations = 4.9 total cpu time spent up to now is 189.9 secs total energy = -597.21639494 Ry Harris-Foulkes estimate = -597.21644088 Ry estimated scf accuracy < 0.00098821 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 209.8 secs total energy = -597.21647522 Ry Harris-Foulkes estimate = -597.21647484 Ry estimated scf accuracy < 0.00009262 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.8 total cpu time spent up to now is 232.5 secs total energy = -597.21650212 Ry Harris-Foulkes estimate = -597.21650628 Ry estimated scf accuracy < 0.00003390 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 247.8 secs total energy = -597.21650839 Ry Harris-Foulkes estimate = -597.21650560 Ry estimated scf accuracy < 0.00000383 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 2.4 total cpu time spent up to now is 264.5 secs total energy = -597.21651055 Ry Harris-Foulkes estimate = -597.21650899 Ry estimated scf accuracy < 0.00000062 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 279.0 secs total energy = -597.21651140 Ry Harris-Foulkes estimate = -597.21651062 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.4 total cpu time spent up to now is 295.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6607 PWs) bands (ev): -6.9398 -6.9398 -6.9224 -6.9224 -6.8889 -6.8889 -6.8621 -6.8621 -6.1078 -6.1078 -6.0915 -6.0915 -6.0464 -6.0464 -6.0372 -6.0372 -6.0180 -6.0180 -6.0145 -6.0145 -5.2960 -5.2960 -5.1311 -5.1311 -4.4885 -4.4885 -4.2098 -4.2098 -3.8236 -3.8236 -3.8235 -3.8235 -3.7536 -3.7536 -3.7486 -3.7486 -1.6955 -1.6955 -1.6954 -1.6954 -1.6279 -1.6279 -1.6277 -1.6277 -1.5620 -1.5620 -1.5616 -1.5616 0.8038 0.8038 1.9577 1.9577 2.6647 2.6647 4.8447 4.8447 6.0461 6.0461 6.6736 6.6736 6.7357 6.7357 6.7365 6.7365 6.8123 6.8123 7.1639 7.1639 7.2390 7.2390 7.2574 7.2574 7.3296 7.3296 8.1547 8.1547 8.3860 8.3860 10.0168 10.0168 10.9858 10.9858 12.7164 12.7164 12.9569 12.9569 13.2837 13.2837 13.3133 13.3133 13.3590 13.3590 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 0.9994 0.9994 0.0000 0.0000 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 0.0854 ( 6618 PWs) bands (ev): -6.9398 -6.9398 -6.9224 -6.9224 -6.8889 -6.8889 -6.8621 -6.8621 -6.1078 -6.1078 -6.0915 -6.0915 -6.0465 -6.0465 -6.0372 -6.0372 -6.0180 -6.0180 -6.0145 -6.0145 -5.2648 -5.2648 -5.1795 -5.1795 -4.4119 -4.4119 -4.2722 -4.2722 -3.8236 -3.8236 -3.8235 -3.8234 -3.7519 -3.7519 -3.7495 -3.7495 -1.6955 -1.6955 -1.6954 -1.6954 -1.6281 -1.6281 -1.6275 -1.6275 -1.5621 -1.5621 -1.5616 -1.5616 0.9847 0.9847 1.4743 1.4743 3.3009 3.3009 4.2329 4.2329 6.5756 6.5756 6.7024 6.7024 6.7435 6.7435 6.7451 6.7510 6.7929 6.8003 7.1852 7.1852 7.2393 7.2393 7.2557 7.2659 7.3075 7.3162 7.4822 7.4822 8.9880 8.9880 9.6299 9.6299 11.4201 11.4201 12.1927 12.1927 12.9392 12.9392 13.1818 13.1818 13.3899 13.3922 13.5861 13.5895 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 0.1283-0.0000 ( 6595 PWs) bands (ev): -6.9435 -6.9435 -6.9259 -6.9259 -6.8940 -6.8940 -6.8673 -6.8673 -6.1162 -6.1162 -6.0996 -6.0996 -6.0627 -6.0627 -6.0418 -6.0418 -6.0381 -6.0381 -6.0147 -6.0147 -5.1838 -5.1838 -5.0336 -5.0336 -4.3807 -4.3807 -4.1479 -4.1479 -3.8141 -3.8141 -3.8123 -3.8123 -3.7387 -3.7387 -3.7221 -3.7221 -1.6878 -1.6878 -1.6858 -1.6858 -1.6176 -1.6176 -1.6133 -1.6133 -1.5675 -1.5675 -1.5600 -1.5600 0.9543 0.9543 2.0572 2.0572 2.7468 2.7468 4.3858 4.3858 5.9227 5.9227 6.1541 6.1541 6.5384 6.5384 6.5535 6.5535 6.6394 6.6394 6.7296 6.7296 6.8080 6.8080 7.1211 7.1211 7.2479 7.2479 8.4689 8.4689 9.1285 9.1285 9.8568 9.8568 11.5526 11.5526 12.3367 12.3367 12.7304 12.7304 12.9564 12.9564 13.2068 13.2068 13.4238 13.4238 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 0.7830 0.7830 0.0000 0.0000 0.0000 0.0000 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 0.1283 0.0854 ( 6604 PWs) bands (ev): -6.9435 -6.9435 -6.9259 -6.9259 -6.8940 -6.8940 -6.8673 -6.8673 -6.1162 -6.1162 -6.0997 -6.0997 -6.0627 -6.0627 -6.0419 -6.0419 -6.0381 -6.0381 -6.0147 -6.0147 -5.1557 -5.1544 -5.0775 -5.0756 -4.3205 -4.3111 -4.2034 -4.1926 -3.8163 -3.8159 -3.8112 -3.8101 -3.7380 -3.7341 -3.7296 -3.7243 -1.6873 -1.6873 -1.6863 -1.6862 -1.6172 -1.6169 -1.6140 -1.6139 -1.5670 -1.5648 -1.5634 -1.5610 1.1298 1.1301 1.6014 1.6024 3.3106 3.3118 4.0480 4.0480 5.9129 5.9214 5.9932 6.0061 6.5491 6.5516 6.5838 6.5849 6.6158 6.6210 6.6810 6.6868 7.1512 7.1573 7.2184 7.2225 7.2989 7.3149 8.0259 8.0359 9.4114 9.4249 9.7275 9.7470 11.6142 11.6985 12.0615 12.1807 12.7342 12.7415 12.9451 12.9549 13.2981 13.3131 13.4809 13.5362 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 0.2566-0.0000 ( 6559 PWs) bands (ev): -6.9538 -6.9538 -6.9358 -6.9358 -6.9078 -6.9078 -6.8813 -6.8813 -6.1415 -6.1415 -6.1225 -6.1225 -6.0978 -6.0978 -6.0747 -6.0747 -6.0347 -6.0347 -6.0072 -6.0072 -4.8892 -4.8892 -4.7829 -4.7829 -4.1248 -4.1248 -4.0387 -4.0387 -3.7980 -3.7980 -3.7871 -3.7871 -3.6887 -3.6887 -3.5829 -3.5829 -1.6778 -1.6778 -1.6709 -1.6709 -1.5842 -1.5842 -1.5782 -1.5782 -1.5710 -1.5710 -1.5416 -1.5416 1.4060 1.4060 2.3166 2.3166 2.8768 2.8768 3.4324 3.4324 4.8064 4.8064 5.5922 5.5922 5.6827 5.6827 6.1620 6.1620 6.3204 6.3204 6.5099 6.5099 6.7397 6.7397 6.9199 6.9199 7.1326 7.1326 8.4838 8.4838 9.2297 9.2297 9.7907 9.7907 11.2879 11.2879 11.8352 11.8352 12.0890 12.0890 12.3614 12.3614 12.8806 12.8806 13.3854 13.3854 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 0.5476 0.5476 0.0000 0.0000 0.0000 0.0000 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 0.2566 0.0854 ( 6575 PWs) bands (ev): -6.9538 -6.9538 -6.9359 -6.9359 -6.9078 -6.9078 -6.8813 -6.8813 -6.1415 -6.1415 -6.1226 -6.1226 -6.0978 -6.0978 -6.0747 -6.0747 -6.0348 -6.0348 -6.0072 -6.0072 -4.8723 -4.8646 -4.8149 -4.8049 -4.1258 -4.0874 -4.0613 -4.0268 -3.8005 -3.7948 -3.7932 -3.7889 -3.6890 -3.6428 -3.6315 -3.5878 -1.6769 -1.6757 -1.6734 -1.6724 -1.5839 -1.5813 -1.5783 -1.5780 -1.5678 -1.5626 -1.5540 -1.5461 1.5605 1.5612 1.9633 1.9659 3.1487 3.1528 3.3810 3.3836 4.9900 4.9932 5.4426 5.4492 5.6944 5.6992 5.9457 5.9573 6.2035 6.2037 6.2787 6.2811 6.9766 6.9819 7.0838 7.0885 7.4508 7.4575 8.1623 8.1640 9.3796 9.3868 9.6573 9.6825 11.3420 11.4609 11.7991 11.8477 11.9792 12.0277 12.2928 12.4896 12.7347 13.1072 13.4370 13.4517 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 0.3849-0.0000 ( 6576 PWs) bands (ev): -6.9682 -6.9682 -6.9495 -6.9495 -6.9238 -6.9238 -6.8981 -6.8981 -6.1791 -6.1791 -6.1574 -6.1574 -6.1074 -6.1074 -6.0860 -6.0860 -6.0234 -6.0234 -5.9960 -5.9960 -4.5254 -4.5254 -4.4923 -4.4923 -3.9742 -3.9742 -3.9164 -3.9164 -3.7830 -3.7830 -3.7249 -3.7249 -3.5319 -3.5319 -3.3548 -3.3548 -1.6757 -1.6757 -1.6647 -1.6647 -1.5591 -1.5591 -1.5398 -1.5398 -1.5342 -1.5342 -1.4972 -1.4972 2.0553 2.0553 2.5141 2.5141 2.5635 2.5635 2.6813 2.6813 4.3686 4.3686 4.7241 4.7241 5.0633 5.0633 5.8044 5.8044 5.9981 5.9981 6.0778 6.0778 6.7062 6.7062 6.9051 6.9051 7.0116 7.0116 7.8547 7.8547 8.6415 8.6415 9.4626 9.4626 10.4832 10.4832 10.9799 10.9799 11.8739 11.8739 12.0005 12.0005 12.4900 12.4900 12.8465 12.8465 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 0.3849 0.0854 ( 6570 PWs) bands (ev): -6.9681 -6.9681 -6.9495 -6.9495 -6.9238 -6.9238 -6.8981 -6.8980 -6.1791 -6.1791 -6.1574 -6.1574 -6.1074 -6.1074 -6.0860 -6.0860 -6.0234 -6.0234 -5.9960 -5.9960 -4.5340 -4.5254 -4.4903 -4.4806 -4.0122 -3.9867 -3.9069 -3.8787 -3.7799 -3.7683 -3.7651 -3.7062 -3.5658 -3.4481 -3.4130 -3.3439 -1.6766 -1.6715 -1.6707 -1.6654 -1.5531 -1.5463 -1.5405 -1.5402 -1.5344 -1.5261 -1.5176 -1.5020 2.1488 2.1508 2.3940 2.3977 2.5405 2.5414 2.7086 2.7101 4.3761 4.3990 4.5724 4.5969 5.3662 5.3820 5.8325 5.8428 5.9028 5.9042 5.9556 5.9588 6.7904 6.7935 6.9337 6.9384 6.9951 7.0321 7.4833 7.5291 8.9411 8.9489 9.4719 9.4942 10.4322 10.4720 11.1151 11.1549 11.4407 11.4657 12.0705 12.1338 12.4863 12.8226 12.9488 13.1392 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 0.5132-0.0000 ( 6592 PWs) bands (ev): -6.9792 -6.9792 -6.9600 -6.9600 -6.9339 -6.9339 -6.9089 -6.9089 -6.2022 -6.2022 -6.1798 -6.1798 -6.1064 -6.1064 -6.0850 -6.0850 -6.0148 -6.0148 -5.9877 -5.9877 -4.3245 -4.3245 -4.2636 -4.2636 -3.9413 -3.9413 -3.8650 -3.8650 -3.7562 -3.7562 -3.6309 -3.6309 -3.3397 -3.3397 -3.1849 -3.1849 -1.6736 -1.6736 -1.6602 -1.6602 -1.5345 -1.5345 -1.5136 -1.5136 -1.5023 -1.5023 -1.4584 -1.4584 1.7555 1.7555 2.1511 2.1511 2.5903 2.5903 3.1991 3.1991 4.1854 4.1854 4.4788 4.4788 5.0110 5.0110 5.1549 5.1549 5.5919 5.5919 5.8174 5.8174 6.5685 6.5685 6.9340 6.9340 6.9492 6.9492 7.2604 7.2604 8.3076 8.3076 9.0350 9.0350 10.1511 10.1511 10.6511 10.6511 11.5650 11.5650 11.7535 11.7535 12.2341 12.2341 12.4813 12.4813 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 0.0000 0.0000 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 0.5132 0.0854 ( 6587 PWs) bands (ev): -6.9792 -6.9792 -6.9600 -6.9600 -6.9339 -6.9339 -6.9088 -6.9088 -6.2022 -6.2022 -6.1798 -6.1798 -6.1064 -6.1064 -6.0850 -6.0850 -6.0148 -6.0148 -5.9877 -5.9877 -4.3407 -4.3197 -4.2722 -4.2313 -3.9907 -3.9281 -3.8639 -3.8468 -3.7598 -3.7283 -3.6912 -3.5613 -3.4225 -3.2933 -3.2088 -3.1524 -1.6755 -1.6692 -1.6673 -1.6607 -1.5281 -1.5203 -1.5146 -1.5134 -1.5032 -1.4898 -1.4833 -1.4629 1.8151 1.8171 1.9903 1.9928 2.8322 2.8376 3.1359 3.1527 3.9694 4.0377 4.1758 4.2248 5.2822 5.3265 5.5806 5.6045 5.6394 5.6511 5.7469 5.7504 6.5306 6.6233 6.6931 6.7042 6.8160 6.8536 6.8847 6.9001 8.7078 8.7174 9.2653 9.3815 9.7856 9.9366 10.7365 10.8197 11.0816 11.0978 11.9099 11.9392 12.2634 12.4695 12.7262 12.8324 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 = 0.1111 0.1925-0.0000 ( 6555 PWs) bands (ev): -6.9553 -6.9450 -6.9377 -6.9271 -6.9097 -6.8969 -6.8831 -6.8704 -6.1523 -6.1345 -6.1160 -6.0973 -6.0915 -6.0783 -6.0692 -6.0545 -6.0466 -6.0372 -6.0201 -6.0081 -4.9835 -4.9780 -4.8627 -4.8555 -4.2055 -4.1917 -4.0726 -4.0573 -3.8082 -3.7967 -3.7918 -3.7882 -3.7278 -3.6944 -3.6604 -3.6117 -1.6819 -1.6761 -1.6702 -1.6683 -1.6056 -1.6023 -1.5918 -1.5911 -1.5702 -1.5701 -1.5494 -1.5410 1.2554 1.2575 2.2383 2.2391 2.8570 2.8629 3.7206 3.7263 5.1162 5.1202 5.8690 5.8959 5.9891 5.9959 6.1197 6.1420 6.2938 6.2983 6.3890 6.3936 6.8840 6.8983 6.9083 6.9229 7.1147 7.1205 8.5667 8.5738 9.4863 9.6019 9.7560 9.7610 11.7527 11.7579 11.8599 12.1288 12.3432 12.4453 12.4658 12.4664 12.7953 12.9520 13.0071 13.1020 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 0.0027 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925 0.0854 ( 6569 PWs) bands (ev): -6.9554 -6.9451 -6.9377 -6.9271 -6.9098 -6.8969 -6.8831 -6.8704 -6.1524 -6.1345 -6.1161 -6.0973 -6.0915 -6.0783 -6.0693 -6.0545 -6.0466 -6.0372 -6.0201 -6.0081 -4.9612 -4.9531 -4.8959 -4.8868 -4.1760 -4.1444 -4.1056 -4.0726 -3.8075 -3.8027 -3.7897 -3.7881 -3.7169 -3.6831 -3.6733 -3.6316 -1.6810 -1.6782 -1.6693 -1.6683 -1.6047 -1.6030 -1.5919 -1.5911 -1.5665 -1.5627 -1.5553 -1.5484 1.4183 1.4199 1.8470 1.8498 3.2398 3.2455 3.6130 3.6183 5.2482 5.2561 5.6838 5.6914 5.9280 5.9544 6.0544 6.0680 6.1704 6.2055 6.2523 6.2638 6.9442 6.9720 7.0614 7.0761 7.5352 7.5442 8.2507 8.2603 9.5644 9.6592 9.7051 9.7465 11.6900 11.7675 11.9219 12.1922 12.2572 12.3368 12.5278 12.5669 12.8536 12.9564 12.9925 13.0696 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 = 0.1111 0.3208-0.0000 ( 6567 PWs) bands (ev): -6.9730 -6.9550 -6.9502 -6.9334 -6.9317 -6.9071 -6.9024 -6.8765 -6.1964 -6.1768 -6.1387 -6.1206 -6.1159 -6.0996 -6.0820 -6.0600 -6.0392 -6.0303 -6.0139 -6.0006 -4.6576 -4.6383 -4.5991 -4.5737 -4.0124 -3.9976 -3.9745 -3.9330 -3.7876 -3.7750 -3.7454 -3.7393 -3.6673 -3.5626 -3.4879 -3.3958 -1.6694 -1.6603 -1.6598 -1.6554 -1.5924 -1.5869 -1.5777 -1.5683 -1.5483 -1.5341 -1.5101 -1.4930 1.8433 1.8464 2.5065 2.5087 2.7886 2.7962 2.8907 2.8995 4.4916 4.4974 5.1059 5.1071 5.2578 5.2905 5.5257 5.5392 5.7686 5.7888 6.4577 6.4970 6.6580 6.6649 6.7310 6.7346 6.9338 6.9413 8.2605 8.2693 9.0799 9.2221 9.7691 9.7765 10.9443 11.0634 11.2769 11.3694 11.7396 11.8277 12.1987 12.2023 12.6184 12.6741 12.8662 12.9053 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 = 0.1111 0.3208 0.0854 ( 6566 PWs) bands (ev): -6.9731 -6.9550 -6.9502 -6.9334 -6.9317 -6.9071 -6.9024 -6.8765 -6.1964 -6.1768 -6.1388 -6.1205 -6.1159 -6.0996 -6.0820 -6.0600 -6.0392 -6.0302 -6.0139 -6.0005 -4.6497 -4.6270 -4.6099 -4.5837 -4.0229 -4.0161 -3.9535 -3.9272 -3.7813 -3.7718 -3.7662 -3.7495 -3.6265 -3.5329 -3.5039 -3.4253 -1.6693 -1.6653 -1.6577 -1.6545 -1.5909 -1.5880 -1.5730 -1.5692 -1.5393 -1.5275 -1.5184 -1.5058 1.9703 1.9727 2.2827 2.2862 2.8170 2.8230 2.9196 2.9266 4.6582 4.6743 4.9593 4.9803 5.4282 5.4528 5.5653 5.5834 5.7278 5.7505 6.0128 6.0198 6.6197 6.6521 6.8088 6.8255 7.3390 7.3775 7.9483 7.9804 9.3075 9.4110 9.6718 9.7110 10.9569 11.0896 11.2722 11.4339 11.7673 11.8822 12.1284 12.2409 12.5702 12.6221 12.7702 12.8570 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 = 0.1111 0.4491-0.0000 ( 6592 PWs) bands (ev): -6.9891 -6.9704 -6.9569 -6.9528 -6.9378 -6.9272 -6.9086 -6.8832 -6.2277 -6.2068 -6.1582 -6.1367 -6.1346 -6.1165 -6.0867 -6.0633 -6.0229 -6.0224 -5.9991 -5.9927 -4.3811 -4.3618 -4.3194 -4.3059 -3.9828 -3.9241 -3.9156 -3.8219 -3.7734 -3.7365 -3.6877 -3.6164 -3.4683 -3.3459 -3.2954 -3.1767 -1.6678 -1.6590 -1.6580 -1.6445 -1.5649 -1.5530 -1.5483 -1.5356 -1.5187 -1.4974 -1.4723 -1.4438 2.0212 2.0221 2.3856 2.3884 2.6460 2.6497 2.8290 2.8324 4.4343 4.4448 4.4702 4.4768 4.9629 4.9660 5.0921 5.1025 5.3788 5.4136 5.9137 5.9159 6.2225 6.2281 6.6394 6.6404 7.1305 7.1344 7.5586 7.5593 8.8285 8.9054 9.2246 9.3114 10.4551 10.5108 10.7048 10.8552 11.1265 11.1627 12.0750 12.1003 12.3501 12.5102 12.8332 12.9792 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 = 0.1111 0.4491 0.0854 ( 6589 PWs) bands (ev): -6.9891 -6.9704 -6.9569 -6.9528 -6.9378 -6.9272 -6.9086 -6.8832 -6.2277 -6.2068 -6.1582 -6.1366 -6.1346 -6.1165 -6.0867 -6.0633 -6.0229 -6.0224 -5.9991 -5.9927 -4.3831 -4.3633 -4.3244 -4.2958 -3.9818 -3.9400 -3.8807 -3.8358 -3.7694 -3.7434 -3.7069 -3.6247 -3.4465 -3.3443 -3.2737 -3.1986 -1.6675 -1.6629 -1.6549 -1.6481 -1.5618 -1.5553 -1.5397 -1.5359 -1.5068 -1.4899 -1.4817 -1.4610 2.0773 2.0787 2.2438 2.2459 2.7744 2.7781 2.8455 2.8503 4.2491 4.2557 4.3316 4.3426 5.0409 5.0560 5.1847 5.2401 5.5992 5.6281 5.9264 5.9325 6.3814 6.4012 6.5896 6.6169 6.8689 6.9374 7.1819 7.2463 9.1537 9.1982 9.4331 9.4938 10.2603 10.3821 10.6452 10.9507 11.1997 11.2497 11.7581 11.8796 12.2792 12.4499 12.7575 12.8134 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 = 0.1111 0.5774-0.0000 ( 6592 PWs) bands (ev): -6.9957 -6.9767 -6.9600 -6.9599 -6.9406 -6.9348 -6.9114 -6.8862 -6.2388 -6.2175 -6.1648 -6.1414 -6.1405 -6.1209 -6.0886 -6.0645 -6.0190 -6.0156 -5.9922 -5.9894 -4.3053 -4.2598 -4.2160 -4.1704 -3.9757 -3.9021 -3.8938 -3.8041 -3.7759 -3.6923 -3.6473 -3.5414 -3.3561 -3.2367 -3.2136 -3.0859 -1.6709 -1.6597 -1.6535 -1.6383 -1.5481 -1.5353 -1.5217 -1.5198 -1.5074 -1.4879 -1.4581 -1.4211 1.7441 1.7465 2.1504 2.1523 2.6388 2.6432 3.5321 3.5379 4.1801 4.1979 4.3150 4.3453 4.6545 4.6706 5.1959 5.2294 5.2313 5.2787 5.5079 5.5183 6.1363 6.2400 6.4996 6.5243 7.0046 7.0575 7.3339 7.3412 8.6344 8.6883 9.0523 9.1976 10.3240 10.3622 10.5116 10.6950 10.9158 10.9395 12.0509 12.0843 12.2041 12.3693 12.7832 12.8440 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 = 0.1111 0.5774 0.0854 ( 6589 PWs) bands (ev): -6.9958 -6.9767 -6.9600 -6.9599 -6.9406 -6.9348 -6.9114 -6.8862 -6.2388 -6.2175 -6.1648 -6.1413 -6.1407 -6.1209 -6.0886 -6.0645 -6.0190 -6.0156 -5.9922 -5.9894 -4.2979 -4.2645 -4.2233 -4.1712 -3.9716 -3.9222 -3.8476 -3.8108 -3.7689 -3.7208 -3.6471 -3.5449 -3.3554 -3.2621 -3.1663 -3.1009 -1.6698 -1.6644 -1.6501 -1.6427 -1.5437 -1.5371 -1.5208 -1.5201 -1.4843 -1.4824 -1.4672 -1.4412 1.8010 1.8054 1.9925 1.9961 2.9132 2.9215 3.3620 3.3975 3.9402 4.0397 4.2570 4.3104 4.7389 4.7701 5.0463 5.1068 5.5432 5.5523 5.7796 5.7854 6.3309 6.3849 6.4303 6.4450 6.6657 6.7312 6.9408 6.9835 9.0210 9.0637 9.3021 9.4468 10.0176 10.1549 10.4666 10.7724 10.9836 11.0359 11.5960 11.7070 12.1729 12.4049 12.6810 12.7313 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 = 0.2222 0.3849-0.0000 ( 6592 PWs) bands (ev): -6.9912 -6.9730 -6.9602 -6.9458 -6.9342 -6.9268 -6.8977 -6.8720 -6.2354 -6.2156 -6.1547 -6.1398 -6.1345 -6.1155 -6.0644 -6.0443 -6.0359 -6.0264 -6.0262 -5.9957 -4.4032 -4.3887 -4.3284 -4.3237 -3.9979 -3.9352 -3.9247 -3.8125 -3.7604 -3.7289 -3.6732 -3.6115 -3.5491 -3.3524 -3.3490 -3.1775 -1.6441 -1.6432 -1.6391 -1.6291 -1.5999 -1.5962 -1.5665 -1.5583 -1.5209 -1.4951 -1.4713 -1.4361 2.2411 2.2436 2.5723 2.5877 2.6418 2.6434 2.6883 2.6942 4.5421 4.5496 4.6332 4.6377 4.6943 4.6966 4.9629 5.0023 5.1637 5.2163 5.8198 5.8758 6.2036 6.2354 6.3617 6.3655 7.1113 7.1219 7.8362 7.8635 9.1875 9.3538 9.4215 9.5654 10.0788 10.2994 10.7419 11.3374 11.5227 11.6011 11.9044 12.0043 12.3514 12.7097 12.8545 12.8963 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 = 0.2222 0.3849 0.0854 ( 6579 PWs) bands (ev): -6.9912 -6.9729 -6.9602 -6.9458 -6.9341 -6.9268 -6.8977 -6.8720 -6.2354 -6.2156 -6.1547 -6.1398 -6.1345 -6.1155 -6.0644 -6.0442 -6.0359 -6.0264 -6.0261 -5.9957 -4.4009 -4.3810 -4.3478 -4.3201 -3.9643 -3.9392 -3.9092 -3.8393 -3.7556 -3.7224 -3.7143 -3.6765 -3.4487 -3.3734 -3.3070 -3.2163 -1.6477 -1.6446 -1.6365 -1.6302 -1.5987 -1.5969 -1.5609 -1.5583 -1.5067 -1.4865 -1.4791 -1.4556 2.2839 2.2857 2.4993 2.5028 2.6216 2.6321 2.7579 2.7620 4.4338 4.4507 4.5427 4.5696 4.7352 4.7470 4.9017 4.9498 5.4021 5.4376 5.9214 5.9302 6.1208 6.1466 6.4847 6.5014 7.0211 7.1022 7.4947 7.5601 9.3373 9.4684 9.6485 9.7067 10.1583 10.4836 10.6021 10.9830 11.5201 11.7650 11.9712 12.0113 12.1813 12.5788 12.6756 13.0249 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 = 0.2222 0.5132-0.0000 ( 6571 PWs) bands (ev): -7.0011 -6.9827 -6.9768 -6.9509 -6.9413 -6.9224 -6.8969 -6.8710 -6.2485 -6.2285 -6.1837 -6.1638 -6.1320 -6.1078 -6.0793 -6.0513 -6.0307 -6.0224 -6.0120 -5.9918 -4.2937 -4.2231 -4.1748 -4.0975 -3.9990 -3.9199 -3.8881 -3.7768 -3.7667 -3.6456 -3.6322 -3.4790 -3.3902 -3.2472 -3.1859 -3.0330 -1.6515 -1.6426 -1.6221 -1.6091 -1.5795 -1.5759 -1.5449 -1.5255 -1.5102 -1.4839 -1.4533 -1.3956 1.9551 1.9622 2.3704 2.3721 2.7720 2.7805 3.3454 3.3517 4.0649 4.1096 4.3506 4.4087 4.4351 4.4442 4.8448 4.8575 5.0234 5.0549 5.5035 5.5354 5.7820 5.8195 6.0140 6.0655 7.2453 7.2465 7.3854 7.3956 8.5835 8.9147 9.3650 9.3883 10.1483 10.3563 10.4120 10.8317 10.9398 11.0533 11.8945 11.9519 12.3895 12.7521 12.8983 13.1716 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 0.0008 0.0000 0.0000 0.0000 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 = 0.2222 0.5132 0.0854 ( 6584 PWs) bands (ev): -7.0011 -6.9827 -6.9769 -6.9510 -6.9413 -6.9224 -6.8969 -6.8710 -6.2485 -6.2285 -6.1837 -6.1638 -6.1320 -6.1079 -6.0793 -6.0513 -6.0307 -6.0224 -6.0120 -5.9918 -4.2713 -4.2263 -4.1907 -4.1542 -3.9273 -3.9176 -3.8517 -3.7799 -3.7635 -3.6872 -3.6289 -3.5864 -3.2810 -3.2471 -3.1653 -3.0749 -1.6506 -1.6465 -1.6191 -1.6126 -1.5786 -1.5767 -1.5420 -1.5337 -1.4851 -1.4686 -1.4608 -1.4207 1.9892 1.9978 2.2591 2.2612 2.9151 2.9205 3.3378 3.3443 4.1474 4.1976 4.2785 4.3218 4.3579 4.3724 4.5199 4.5614 5.1057 5.1244 5.7545 5.7802 5.9517 5.9898 6.2726 6.3265 6.8732 6.9123 7.0387 7.0856 8.8213 9.1143 9.5187 9.6692 9.8627 10.2537 10.5604 10.7137 11.1423 11.3211 11.5809 11.8632 12.2903 12.5027 12.8797 12.9461 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 = 0.3333 0.5774-0.0000 ( 6594 PWs) bands (ev): -7.0035 -6.9871 -6.9858 -6.9605 -6.9327 -6.9142 -6.8940 -6.8675 -6.2355 -6.2241 -6.2179 -6.2021 -6.1098 -6.0902 -6.0875 -6.0577 -6.0345 -6.0221 -6.0183 -5.9914 -4.2634 -4.1703 -4.1197 -4.0094 -4.0019 -3.9215 -3.8828 -3.7675 -3.7662 -3.6184 -3.5820 -3.4131 -3.3540 -3.2293 -3.1257 -2.9798 -1.6426 -1.6334 -1.5919 -1.5912 -1.5851 -1.5851 -1.5629 -1.5107 -1.5037 -1.4912 -1.4489 -1.3751 2.0002 2.0143 2.4675 2.4691 2.8650 2.8762 3.2360 3.2470 3.9690 4.0430 4.1188 4.1870 4.5311 4.5722 4.7429 4.7609 4.8950 4.9187 5.2167 5.2559 5.5554 5.5778 5.9769 6.1466 7.1410 7.1692 7.3952 7.4185 8.1348 8.5772 9.3824 9.5298 9.9816 10.4560 10.5202 10.6169 10.8094 11.5678 11.5727 11.6103 12.3039 12.4780 12.6174 13.3374 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 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0854 ( 6612 PWs) bands (ev): -7.0035 -6.9871 -6.9858 -6.9605 -6.9327 -6.9142 -6.8940 -6.8675 -6.2355 -6.2242 -6.2179 -6.2021 -6.1098 -6.0904 -6.0873 -6.0577 -6.0345 -6.0221 -6.0184 -5.9914 -4.2342 -4.1698 -4.1451 -4.1209 -3.9116 -3.8920 -3.8224 -3.7676 -3.7661 -3.6139 -3.6083 -3.5902 -3.2023 -3.1802 -3.1500 -3.0315 -1.6416 -1.6374 -1.5918 -1.5914 -1.5852 -1.5851 -1.5556 -1.5353 -1.4785 -1.4602 -1.4569 -1.4026 2.0095 2.0241 2.4691 2.4709 2.7458 2.7493 3.5353 3.5364 3.9252 4.0013 4.1873 4.2249 4.2978 4.3187 4.6121 4.6381 4.6461 4.6785 5.4477 5.5022 5.8717 5.8798 6.3857 6.5169 6.7213 6.7320 7.0595 7.1227 8.3923 8.7772 9.1979 9.8008 9.8450 9.9102 11.0036 11.0394 11.2703 11.3424 11.4541 11.9859 12.0767 12.1677 12.4327 12.8095 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 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4864 ev ! total energy = -597.21651214 Ry Harris-Foulkes estimate = -597.21651141 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.68977378 Ry hartree contribution = 123.87612367 Ry xc contribution = -177.11277081 Ry ewald contribution = -404.29003003 Ry smearing contrib. (-TS) = -0.00006118 Ry convergence has been achieved in 12 iterations Writing output data file TlInS2.save init_run : 9.39s CPU 22.48s WALL ( 1 calls) electrons : 239.22s CPU 245.36s WALL ( 1 calls) Called by init_run: wfcinit : 5.09s CPU 6.13s WALL ( 1 calls) potinit : 0.25s CPU 1.84s WALL ( 1 calls) Called by electrons: c_bands : 206.05s CPU 210.27s WALL ( 13 calls) sum_band : 26.47s CPU 26.74s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.92s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.53s WALL ( 13 calls) newd : 6.65s CPU 6.80s WALL ( 13 calls) mix_rho : 0.31s CPU 1.26s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.53s WALL ( 648 calls) cegterg : 196.75s CPU 200.81s WALL ( 312 calls) Called by sum_band: sum_band:bec : 4.38s CPU 4.52s WALL ( 312 calls) addusdens : 2.04s CPU 2.04s WALL ( 13 calls) Called by *egterg: h_psi : 87.80s CPU 89.85s WALL ( 1350 calls) s_psi : 17.43s CPU 17.48s WALL ( 1350 calls) g_psi : 0.17s CPU 0.17s WALL ( 1014 calls) cdiaghg : 58.89s CPU 59.52s WALL ( 1302 calls) cegterg:over : 15.64s CPU 15.45s WALL ( 1014 calls) cegterg:upda : 3.92s CPU 4.14s WALL ( 1014 calls) cegterg:last : 2.23s CPU 2.29s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 55.81s CPU 56.92s WALL ( 1350 calls) h_psi:vnl : 31.84s CPU 32.70s WALL ( 1350 calls) add_vuspsi : 13.13s CPU 13.78s WALL ( 1350 calls) General routines calbec : 26.04s CPU 26.14s WALL ( 1662 calls) fft : 0.48s CPU 2.80s WALL ( 397 calls) ffts : 0.06s CPU 0.13s WALL ( 104 calls) fftw : 64.91s CPU 65.14s WALL ( 336248 calls) interpolate : 0.15s CPU 0.27s WALL ( 104 calls) Parallel routines fft_scatter : 49.72s CPU 49.49s WALL ( 336749 calls) PWSCF : 4m20.66s CPU 5m 9.54s WALL This run was terminated on: 7:10:55 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=