Program PWSCF v.5.4.0 starts on 28Mar2017 at 18:51:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 92 92 25 3395 3395 487 Max 93 93 26 3396 3396 490 Sum 6639 6639 1811 244461 244461 35191 bravais-lattice index = 14 lattice parameter (alat) = 14.5774 a.u. unit-cell volume = 1730.7579 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.577446 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.654760 celldm(5)= -0.654760 celldm(6)= 0.309520 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.309520 0.950893 0.000000 ) a(3) = ( -0.654760 -0.475446 0.587571 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.325505 0.850961 ) b(2) = ( 0.000000 1.051643 0.850961 ) b(3) = ( 0.000000 0.000000 1.701922 ) PseudoPot. # 1 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2937855 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3403843), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6807687), wk = 0.0250000 k( 4) = ( 0.0000000 0.2629108 0.2127402), wk = 0.0250000 k( 5) = ( 0.0000000 0.2629108 0.5531246), wk = 0.0250000 k( 6) = ( 0.0000000 0.2629108 0.8935089), wk = 0.0250000 k( 7) = ( 0.0000000 0.2629108 -0.4680285), wk = 0.0250000 k( 8) = ( 0.0000000 0.2629108 -0.1276441), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5258216 -0.4254804), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5258216 -0.0850961), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5258216 0.2552883), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0813763 0.2127402), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0813763 0.5531246), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0813763 0.8935089), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0813763 -0.4680285), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0813763 -0.1276441), wk = 0.0250000 k( 17) = ( 0.2500000 0.1815345 0.4254804), wk = 0.0250000 k( 18) = ( 0.2500000 0.1815345 0.7658648), wk = 0.0250000 k( 19) = ( 0.2500000 0.1815345 1.1062491), wk = 0.0250000 k( 20) = ( 0.2500000 0.1815345 -0.2552883), wk = 0.0250000 k( 21) = ( 0.2500000 0.1815345 0.0850961), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6071979 -0.2127402), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6071979 0.1276441), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6071979 0.4680285), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6071979 -0.8935089), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6071979 -0.5531246), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3442871 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3442871 0.3403843), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3442871 0.6807687), wk = 0.0500000 k( 30) = ( -0.5000000 0.1627525 -0.4254804), wk = 0.0125000 k( 31) = ( -0.5000000 0.1627525 -0.0850961), wk = 0.0250000 k( 32) = ( -0.5000000 0.1627525 0.2552883), wk = 0.0250000 k( 33) = ( -0.5000000 0.4256634 -0.2127402), wk = 0.0250000 k( 34) = ( -0.5000000 0.4256634 0.1276441), wk = 0.0250000 k( 35) = ( -0.5000000 0.4256634 0.4680285), wk = 0.0250000 k( 36) = ( -0.5000000 0.4256634 -0.8935089), wk = 0.0250000 k( 37) = ( -0.5000000 0.4256634 -0.5531246), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3630691 -0.8509609), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3630691 -0.5105765), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3630691 -0.1701922), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 244461 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 874, 68) NL pseudopotentials 1.55 Mb ( 437, 232) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3396) G-vector shells 0.01 Mb ( 1607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.63 Mb ( 874, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.48 Mb ( 232, 2, 68) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 55.98405, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 3.7 total cpu time spent up to now is 89.9 secs total energy = -424.53032540 Ry Harris-Foulkes estimate = -424.68216054 Ry estimated scf accuracy < 0.23876081 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 3.7 total cpu time spent up to now is 132.8 secs total energy = -424.57645533 Ry Harris-Foulkes estimate = -424.67857294 Ry estimated scf accuracy < 0.19276748 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 167.2 secs total energy = -424.62161935 Ry Harris-Foulkes estimate = -424.62229170 Ry estimated scf accuracy < 0.00321997 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-06, avg # of iterations = 7.1 total cpu time spent up to now is 218.6 secs total energy = -424.62277372 Ry Harris-Foulkes estimate = -424.62282394 Ry estimated scf accuracy < 0.00019456 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 253.9 secs total energy = -424.62280590 Ry Harris-Foulkes estimate = -424.62280459 Ry estimated scf accuracy < 0.00000796 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 291.2 secs total energy = -424.62280820 Ry Harris-Foulkes estimate = -424.62280809 Ry estimated scf accuracy < 0.00000052 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 331.9 secs total energy = -424.62280836 Ry Harris-Foulkes estimate = -424.62280838 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.1 total cpu time spent up to now is 369.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30567 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7884 -10.7884 -10.7881 -10.7881 -10.7580 -10.7580 -10.7415 -10.7415 -10.0079 -10.0079 -9.9556 -9.9556 -9.9095 -9.9095 -9.8938 -9.8938 -9.8923 -9.8923 -9.8762 -9.8762 -7.0872 -7.0872 -5.8557 -5.8557 -5.8536 -5.8536 -5.8163 -5.8163 -1.7186 -1.7186 -0.1451 -0.1451 1.1855 1.1855 1.3459 1.3459 1.5517 1.5517 1.6591 1.6591 1.9602 1.9602 2.2631 2.2631 2.5123 2.5123 3.2890 3.2890 4.1174 4.1174 4.1828 4.1828 5.5318 5.5318 6.3796 6.3796 6.4092 6.4092 7.9434 7.9434 8.1859 8.1859 8.3777 8.3777 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 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 0.3404 ( 30554 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7922 -10.7865 -10.7861 -10.7812 -10.7646 -10.7535 -10.7452 -10.7444 -10.0142 -9.9908 -9.9727 -9.9436 -9.9126 -9.9102 -9.9035 -9.8930 -9.8929 -9.8869 -9.8775 -9.8768 -6.9370 -6.9364 -5.9841 -5.9833 -5.9331 -5.9315 -5.8275 -5.8259 -1.5931 -1.5648 -0.4002 -0.3167 1.0280 1.0493 1.2597 1.4366 1.4964 1.5078 2.0166 2.0284 2.1644 2.2327 2.5008 2.5181 2.6092 2.6650 2.8577 2.9787 3.3746 3.4949 3.8867 3.9041 6.0647 6.1406 6.3934 6.4430 7.3823 7.4695 7.9170 7.9427 8.2991 8.3407 8.5328 8.5588 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 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 0.6808 ( 30538 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7914 -10.7871 -10.7798 -10.7763 -10.7641 -10.7545 -10.7528 -10.7501 -10.0083 -9.9923 -9.9667 -9.9448 -9.9186 -9.9134 -9.9079 -9.9008 -9.8880 -9.8820 -9.8808 -9.8774 -6.5755 -6.5738 -6.2385 -6.2382 -6.0197 -6.0173 -5.9289 -5.9266 -1.3573 -1.3057 -0.9290 -0.8704 0.9650 0.9906 1.2126 1.2543 1.4437 1.4625 2.1961 2.2849 2.4937 2.6470 2.6750 2.9050 2.9711 2.9939 3.1572 3.2254 3.3671 3.4376 3.5392 3.5734 5.8192 5.9905 5.9952 6.1003 7.8524 7.9073 8.1218 8.2473 8.5043 8.5339 8.6356 8.8277 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 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 0.2629 0.2127 ( 30579 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7907 -10.7894 -10.7859 -10.7776 -10.7661 -10.7545 -10.7452 -10.7440 -10.0113 -9.9941 -9.9692 -9.9483 -9.9120 -9.9098 -9.9010 -9.8950 -9.8896 -9.8890 -9.8772 -9.8770 -6.9354 -6.9350 -6.0036 -6.0013 -5.9092 -5.9077 -5.8529 -5.8520 -1.5381 -1.5190 -0.3246 -0.2444 0.9999 1.1065 1.2731 1.3773 1.6087 1.7171 1.8742 1.9967 2.0976 2.1613 2.4520 2.4890 2.5466 2.6485 2.8186 2.8930 3.3948 3.4656 3.8428 3.9065 6.1133 6.1759 6.5411 6.6768 7.1344 7.1801 7.6377 7.7195 7.8500 7.9431 8.5997 8.6270 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 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 0.2629 0.5531 ( 30540 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7918 -10.7873 -10.7823 -10.7711 -10.7693 -10.7563 -10.7498 -10.7476 -10.0093 -9.9874 -9.9733 -9.9464 -9.9158 -9.9125 -9.9071 -9.8941 -9.8919 -9.8843 -9.8792 -9.8772 -6.6687 -6.6677 -6.2131 -6.2112 -6.0087 -6.0062 -5.8822 -5.8800 -1.3593 -1.3187 -0.6310 -0.5728 0.9572 0.9968 1.3446 1.4154 1.5058 1.5618 2.0280 2.1222 2.2712 2.3590 2.5066 2.6492 2.8199 2.9071 3.0463 3.1093 3.1716 3.2858 3.4320 3.4642 6.1264 6.2660 6.4974 6.5776 7.6777 7.7794 8.0930 8.1302 8.4600 8.5180 8.6302 8.6887 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 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 0.2629 0.8935 ( 30548 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7902 -10.7888 -10.7804 -10.7682 -10.7669 -10.7603 -10.7524 -10.7489 -10.0063 -9.9907 -9.9668 -9.9502 -9.9167 -9.9146 -9.9070 -9.8979 -9.8903 -9.8827 -9.8801 -9.8773 -6.4872 -6.4863 -6.3176 -6.3161 -6.0185 -6.0168 -5.9677 -5.9664 -1.2048 -1.1791 -0.9332 -0.9035 0.9247 0.9363 1.0955 1.1232 1.8464 1.8788 2.0656 2.1527 2.4375 2.4723 2.6687 2.7874 2.9515 3.0420 3.1002 3.1753 3.2326 3.2926 3.5925 3.6030 5.8299 5.9117 6.2039 6.2349 7.9393 8.0374 8.0808 8.1585 8.3026 8.3528 8.4513 8.5171 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 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 0.2629-0.4680 ( 30553 PWs) bands (ev): -41.2707 -41.2706 -41.2705 -41.2705 -10.7918 -10.7877 -10.7831 -10.7722 -10.7698 -10.7551 -10.7484 -10.7468 -10.0103 -9.9877 -9.9740 -9.9461 -9.9147 -9.9120 -9.9062 -9.8936 -9.8916 -9.8854 -9.8786 -9.8772 -6.7467 -6.7460 -6.1625 -6.1602 -5.9848 -5.9823 -5.8647 -5.8627 -1.4036 -1.3674 -0.5184 -0.4513 0.9790 1.0184 1.3684 1.4519 1.5114 1.5878 1.9787 2.0861 2.1647 2.2606 2.3929 2.4846 2.8413 2.8806 3.0130 3.0743 3.1464 3.2736 3.4851 3.5392 6.1937 6.3088 6.5694 6.6738 7.6296 7.7075 7.9559 7.9912 8.4001 8.4544 8.5847 8.6278 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 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 0.2629-0.1276 ( 30578 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7905 -10.7895 -10.7863 -10.7793 -10.7646 -10.7550 -10.7445 -10.7435 -10.0112 -9.9959 -9.9676 -9.9493 -9.9113 -9.9097 -9.8992 -9.8950 -9.8903 -9.8896 -9.8770 -9.8768 -6.9707 -6.9704 -5.9628 -5.9610 -5.8968 -5.8956 -5.8547 -5.8541 -1.5734 -1.5575 -0.3120 -0.2387 1.0411 1.1328 1.2693 1.3959 1.6033 1.6834 1.8853 1.9801 2.0620 2.1539 2.4019 2.4684 2.5537 2.5870 2.8729 2.9249 3.5175 3.5651 3.9493 3.9892 6.0054 6.0514 6.4470 6.5478 6.9711 6.9974 7.6345 7.7194 7.8261 7.9142 8.5005 8.5282 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 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 = 0.0000-0.5258-0.4255 ( 30552 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7901 -10.7901 -10.7778 -10.7778 -10.7621 -10.7621 -10.7475 -10.7475 -10.0007 -10.0007 -9.9590 -9.9590 -9.9138 -9.9138 -9.8992 -9.8992 -9.8876 -9.8876 -9.8781 -9.8781 -6.6742 -6.6742 -6.2775 -6.2775 -5.9538 -5.9538 -5.8817 -5.8817 -1.2916 -1.2916 -0.3852 -0.3852 1.0065 1.0065 1.3737 1.3737 1.7266 1.7266 1.8969 1.8969 2.2623 2.2623 2.3276 2.3276 2.7062 2.7062 2.8880 2.8880 3.2260 3.2260 3.4078 3.4078 6.4879 6.4879 6.8349 6.8349 7.5679 7.5679 8.3602 8.3602 8.4887 8.4887 8.5886 8.5886 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 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 = 0.0000-0.5258-0.0851 ( 30556 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7905 -10.7893 -10.7820 -10.7704 -10.7693 -10.7576 -10.7499 -10.7461 -10.0077 -9.9882 -9.9721 -9.9515 -9.9139 -9.9123 -9.9019 -9.8947 -9.8924 -9.8866 -9.8777 -9.8774 -6.7366 -6.7360 -6.1522 -6.1510 -5.9739 -5.9724 -5.9101 -5.9089 -1.3463 -1.3233 -0.5723 -0.5193 0.9836 1.0045 1.3965 1.4987 1.7347 1.7822 1.8726 1.9853 2.2403 2.3092 2.3987 2.4975 2.7173 2.7570 2.9196 2.9732 3.2582 3.3087 3.7500 3.7733 5.9617 6.0128 6.3312 6.3967 7.4966 7.5272 7.6117 7.6220 8.1797 8.2135 8.6995 8.7838 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 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 = 0.0000-0.5258 0.2553 ( 30554 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7908 -10.7891 -10.7811 -10.7736 -10.7662 -10.7588 -10.7490 -10.7464 -10.0053 -9.9944 -9.9657 -9.9541 -9.9145 -9.9126 -9.9014 -9.8966 -9.8901 -9.8865 -9.8781 -9.8777 -6.7014 -6.7004 -6.2294 -6.2283 -5.9652 -5.9637 -5.8873 -5.8859 -1.3167 -1.3017 -0.4662 -0.4305 0.9832 1.0338 1.3794 1.4011 1.7396 1.7791 1.8504 1.8881 2.2278 2.3061 2.4176 2.4901 2.6616 2.7494 2.8821 2.9649 3.0660 3.2069 3.5425 3.6215 6.2826 6.3326 6.6219 6.6889 7.5514 7.5893 8.0219 8.0410 8.2598 8.3051 8.5796 8.6140 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 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 = 0.2500-0.0814 0.2127 ( 30579 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7907 -10.7894 -10.7859 -10.7776 -10.7661 -10.7545 -10.7452 -10.7440 -10.0113 -9.9941 -9.9692 -9.9483 -9.9120 -9.9098 -9.9010 -9.8950 -9.8896 -9.8890 -9.8772 -9.8770 -6.9354 -6.9350 -6.0035 -6.0013 -5.9092 -5.9077 -5.8530 -5.8520 -1.5381 -1.5190 -0.3246 -0.2444 0.9999 1.1065 1.2731 1.3773 1.6087 1.7171 1.8742 1.9968 2.0976 2.1613 2.4520 2.4890 2.5466 2.6485 2.8186 2.8930 3.3948 3.4656 3.8428 3.9065 6.1133 6.1759 6.5411 6.6768 7.1344 7.1801 7.6377 7.7195 7.8500 7.9431 8.5997 8.6269 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 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 = 0.2500-0.0814 0.5531 ( 30540 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7918 -10.7873 -10.7823 -10.7711 -10.7693 -10.7563 -10.7498 -10.7476 -10.0093 -9.9874 -9.9733 -9.9464 -9.9158 -9.9125 -9.9071 -9.8941 -9.8919 -9.8843 -9.8792 -9.8772 -6.6687 -6.6677 -6.2131 -6.2112 -6.0087 -6.0062 -5.8822 -5.8801 -1.3594 -1.3187 -0.6310 -0.5728 0.9572 0.9968 1.3446 1.4154 1.5058 1.5618 2.0281 2.1222 2.2712 2.3590 2.5066 2.6492 2.8199 2.9071 3.0463 3.1093 3.1716 3.2858 3.4320 3.4642 6.1264 6.2660 6.4974 6.5776 7.6777 7.7794 8.0930 8.1302 8.4600 8.5180 8.6302 8.6887 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 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 = 0.2500-0.0814 0.8935 ( 30548 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7902 -10.7888 -10.7804 -10.7682 -10.7669 -10.7603 -10.7524 -10.7489 -10.0063 -9.9907 -9.9668 -9.9502 -9.9167 -9.9146 -9.9070 -9.8979 -9.8903 -9.8827 -9.8801 -9.8773 -6.4872 -6.4863 -6.3176 -6.3161 -6.0185 -6.0168 -5.9677 -5.9664 -1.2048 -1.1791 -0.9332 -0.9035 0.9247 0.9363 1.0955 1.1232 1.8464 1.8788 2.0657 2.1527 2.4375 2.4723 2.6687 2.7874 2.9514 3.0420 3.1002 3.1753 3.2326 3.2926 3.5925 3.6030 5.8299 5.9117 6.2039 6.2349 7.9393 8.0374 8.0808 8.1585 8.3026 8.3527 8.4512 8.5171 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 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 = 0.2500-0.0814-0.4680 ( 30553 PWs) bands (ev): -41.2707 -41.2706 -41.2705 -41.2705 -10.7918 -10.7877 -10.7831 -10.7722 -10.7698 -10.7551 -10.7484 -10.7468 -10.0103 -9.9877 -9.9740 -9.9461 -9.9147 -9.9120 -9.9062 -9.8936 -9.8916 -9.8854 -9.8786 -9.8772 -6.7467 -6.7460 -6.1625 -6.1602 -5.9848 -5.9823 -5.8647 -5.8627 -1.4036 -1.3674 -0.5184 -0.4513 0.9790 1.0184 1.3684 1.4519 1.5114 1.5878 1.9787 2.0861 2.1647 2.2606 2.3929 2.4846 2.8413 2.8806 3.0130 3.0743 3.1464 3.2736 3.4851 3.5392 6.1937 6.3088 6.5694 6.6738 7.6296 7.7075 7.9559 7.9912 8.4001 8.4544 8.5847 8.6279 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 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 = 0.2500-0.0814-0.1276 ( 30578 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7905 -10.7895 -10.7863 -10.7793 -10.7646 -10.7550 -10.7445 -10.7435 -10.0112 -9.9959 -9.9676 -9.9493 -9.9113 -9.9097 -9.8992 -9.8950 -9.8903 -9.8896 -9.8770 -9.8768 -6.9707 -6.9704 -5.9628 -5.9610 -5.8968 -5.8956 -5.8547 -5.8542 -1.5734 -1.5575 -0.3120 -0.2387 1.0411 1.1328 1.2693 1.3959 1.6033 1.6834 1.8853 1.9801 2.0620 2.1539 2.4019 2.4684 2.5537 2.5870 2.8729 2.9249 3.5175 3.5651 3.9493 3.9892 6.0054 6.0514 6.4470 6.5478 6.9711 6.9974 7.6345 7.7194 7.8261 7.9142 8.5005 8.5282 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 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 0.1815 0.4255 ( 30562 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7901 -10.7897 -10.7820 -10.7701 -10.7696 -10.7575 -10.7500 -10.7461 -10.0080 -9.9870 -9.9735 -9.9512 -9.9136 -9.9125 -9.9019 -9.8945 -9.8928 -9.8867 -9.8776 -9.8774 -6.7419 -6.7415 -6.1386 -6.1372 -5.9732 -5.9714 -5.9172 -5.9167 -1.3509 -1.3268 -0.5895 -0.5345 0.9886 0.9912 1.4033 1.5170 1.7575 1.7583 1.8983 1.9917 2.2433 2.2693 2.3947 2.5088 2.7286 2.7571 2.9521 2.9556 3.3052 3.3373 3.7884 3.7954 5.9043 5.9495 6.2818 6.3430 7.4829 7.5103 7.5577 7.5633 8.1919 8.2063 8.6872 8.7544 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 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 0.1815 0.7659 ( 30515 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7884 -10.7874 -10.7859 -10.7666 -10.7649 -10.7605 -10.7516 -10.7513 -10.0101 -9.9790 -9.9783 -9.9453 -9.9152 -9.9149 -9.9111 -9.8953 -9.8931 -9.8846 -9.8776 -9.8776 -6.4511 -6.4503 -6.3358 -6.3348 -6.0138 -6.0121 -5.9735 -5.9719 -1.2307 -1.1918 -1.0513 -1.0099 0.8135 0.8238 0.9182 0.9475 2.1194 2.1488 2.3222 2.3609 2.4920 2.5623 2.6735 2.6822 3.0849 3.1182 3.2032 3.2041 3.3046 3.3137 3.4510 3.4707 5.8179 5.9540 6.0282 6.1257 7.9482 7.9624 8.0018 8.0583 8.5458 8.5737 8.5956 8.6286 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 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 0.1815 1.1062 ( 30549 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7897 -10.7887 -10.7831 -10.7689 -10.7660 -10.7599 -10.7508 -10.7487 -10.0094 -9.9821 -9.9766 -9.9474 -9.9149 -9.9146 -9.9068 -9.8939 -9.8936 -9.8857 -9.8776 -9.8776 -6.5923 -6.5922 -6.2336 -6.2325 -6.0158 -6.0139 -5.9348 -5.9336 -1.3134 -1.2789 -0.8124 -0.7653 0.8504 0.8646 1.1535 1.1938 1.8813 1.8983 2.0970 2.1842 2.3984 2.4867 2.5938 2.7102 2.9051 2.9926 3.0911 3.1368 3.1816 3.2591 3.6092 3.6141 5.8359 5.9593 6.2545 6.3133 7.8269 7.8598 7.9092 7.9381 8.3662 8.3956 8.5288 8.5955 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 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 0.1815-0.2553 ( 30575 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7907 -10.7887 -10.7833 -10.7748 -10.7667 -10.7569 -10.7483 -10.7445 -10.0055 -9.9923 -9.9695 -9.9559 -9.9119 -9.9097 -9.8990 -9.8940 -9.8937 -9.8869 -9.8777 -9.8772 -6.8638 -6.8632 -6.0768 -6.0751 -5.9130 -5.9119 -5.8979 -5.8977 -1.3983 -1.3870 -0.4653 -0.4157 1.1387 1.1832 1.4209 1.5587 1.7066 1.8315 2.0297 2.0366 2.1312 2.2379 2.3453 2.3997 2.5449 2.5837 2.8112 2.8304 3.3823 3.3972 3.8643 3.8687 5.9642 5.9980 6.2299 6.2978 7.1529 7.1604 7.2454 7.2580 7.5545 7.5783 8.1992 8.2449 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 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 0.1815 0.0851 ( 30592 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7902 -10.7889 -10.7827 -10.7794 -10.7627 -10.7590 -10.7460 -10.7445 -10.0020 -9.9975 -9.9652 -9.9606 -9.9097 -9.9085 -9.8982 -9.8963 -9.8905 -9.8879 -9.8774 -9.8771 -6.9311 -6.9308 -6.0604 -6.0597 -5.8707 -5.8706 -5.8688 -5.8688 -1.4448 -1.4420 -0.4319 -0.4123 1.2850 1.3408 1.4998 1.5886 1.6793 1.8043 1.8927 1.9562 2.1104 2.2266 2.3799 2.4373 2.5986 2.6133 2.8915 2.8971 3.4451 3.4777 3.7819 3.7917 5.9741 6.0023 6.1905 6.2252 6.7894 6.8101 7.1376 7.1660 7.2117 7.2255 7.7690 7.7838 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 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 = 0.2500-0.6072-0.2127 ( 30536 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7915 -10.7873 -10.7815 -10.7701 -10.7683 -10.7578 -10.7510 -10.7482 -10.0082 -9.9884 -9.9712 -9.9475 -9.9165 -9.9132 -9.9074 -9.8956 -9.8913 -9.8834 -9.8797 -9.8772 -6.5928 -6.5916 -6.2576 -6.2561 -6.0239 -6.0216 -5.9083 -5.9060 -1.3113 -1.2690 -0.7504 -0.6997 0.9327 0.9690 1.2551 1.3047 1.5731 1.6178 2.1330 2.2325 2.3556 2.4600 2.5179 2.7780 2.8348 2.9188 3.0462 3.1027 3.2465 3.2886 3.4584 3.4755 6.0231 6.1659 6.3897 6.4456 7.7482 7.8660 8.1317 8.1871 8.4341 8.5019 8.6697 8.7314 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 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 = 0.2500-0.6072 0.1276 ( 30531 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7913 -10.7867 -10.7831 -10.7707 -10.7675 -10.7563 -10.7514 -10.7489 -10.0094 -9.9870 -9.9723 -9.9455 -9.9169 -9.9126 -9.9089 -9.8963 -9.8913 -9.8834 -9.8796 -9.8770 -6.6001 -6.5989 -6.2348 -6.2336 -6.0207 -6.0184 -5.9149 -5.9128 -1.3469 -1.3019 -0.8162 -0.7613 0.8952 0.9256 1.2149 1.2623 1.5840 1.6157 2.2250 2.2986 2.4359 2.5262 2.5745 2.8023 2.8789 2.9751 3.0959 3.1447 3.2566 3.3280 3.4799 3.5052 5.9380 6.0949 6.2458 6.3168 7.8901 7.9689 8.0068 8.0547 8.4813 8.5249 8.5924 8.6436 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 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 = 0.2500-0.6072 0.4680 ( 30551 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7917 -10.7873 -10.7788 -10.7724 -10.7667 -10.7607 -10.7510 -10.7466 -10.0011 -9.9928 -9.9681 -9.9573 -9.9149 -9.9113 -9.9045 -9.8943 -9.8907 -9.8831 -9.8799 -9.8780 -6.6249 -6.6229 -6.2869 -6.2851 -6.0315 -6.0295 -5.8737 -5.8713 -1.1908 -1.1617 -0.5696 -0.5470 1.0908 1.1837 1.4506 1.5002 1.6392 1.7227 1.9605 2.0524 2.2108 2.2510 2.3433 2.4407 2.6096 2.7518 2.8844 2.9536 3.0429 3.1199 3.6145 3.6396 6.1394 6.2530 6.5422 6.5865 7.1856 7.2151 7.7370 7.7608 8.1591 8.2351 8.5971 8.6783 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 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 = 0.2500-0.6072-0.8935 ( 30544 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7899 -10.7864 -10.7814 -10.7747 -10.7653 -10.7572 -10.7525 -10.7472 -9.9960 -9.9898 -9.9710 -9.9660 -9.9112 -9.9085 -9.9021 -9.8984 -9.8881 -9.8835 -9.8797 -9.8783 -6.7205 -6.7192 -6.2828 -6.2808 -5.9210 -5.9197 -5.8909 -5.8894 -1.1626 -1.1590 -0.6531 -0.6288 1.3010 1.3925 1.6107 1.6941 1.8427 1.9661 1.9925 2.0908 2.1490 2.3154 2.3370 2.3871 2.5866 2.6160 2.8590 2.8902 3.1366 3.1641 3.5367 3.5502 6.0014 6.0528 6.1166 6.1568 6.8427 6.8644 6.9503 6.9699 7.4030 7.4366 7.8165 7.8853 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 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 = 0.2500-0.6072-0.5531 ( 30547 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7914 -10.7866 -10.7802 -10.7709 -10.7684 -10.7593 -10.7517 -10.7465 -9.9981 -9.9940 -9.9675 -9.9611 -9.9141 -9.9099 -9.9042 -9.8948 -9.8902 -9.8830 -9.8799 -9.8782 -6.6559 -6.6538 -6.2814 -6.2793 -6.0186 -6.0170 -5.8645 -5.8622 -1.1717 -1.1483 -0.5659 -0.5538 1.1438 1.2906 1.4808 1.5138 1.7817 1.8282 1.9413 2.0377 2.1892 2.2557 2.3255 2.3925 2.5432 2.6523 2.8862 2.9227 3.0195 3.0776 3.6389 3.6563 6.1080 6.2361 6.4488 6.4956 7.0137 7.0527 7.5059 7.5190 7.9014 7.9671 8.3264 8.4105 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 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 = 0.2500-0.3443 0.0000 ( 30548 PWs) bands (ev): -41.2707 -41.2707 -41.2705 -41.2705 -10.7925 -10.7860 -10.7848 -10.7795 -10.7656 -10.7531 -10.7471 -10.7458 -10.0139 -9.9852 -9.9776 -9.9419 -9.9145 -9.9100 -9.9064 -9.8945 -9.8921 -9.8852 -9.8784 -9.8768 -6.8589 -6.8580 -6.0431 -6.0424 -5.9641 -5.9621 -5.8411 -5.8393 -1.5408 -1.5045 -0.5215 -0.4443 1.0187 1.0553 1.2714 1.3221 1.4797 1.5838 2.1006 2.1678 2.2965 2.3378 2.3755 2.4713 2.7831 2.8097 2.9648 3.0494 3.1568 3.3098 3.7804 3.8079 6.0853 6.2032 6.3695 6.4329 7.6434 7.7360 7.9264 8.0205 8.4093 8.4486 8.5211 8.5390 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 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 = 0.2500-0.3443 0.3404 ( 30562 PWs) bands (ev): -41.2707 -41.2706 -41.2705 -41.2705 -10.7926 -10.7877 -10.7804 -10.7737 -10.7706 -10.7552 -10.7481 -10.7465 -10.0103 -9.9818 -9.9811 -9.9444 -9.9145 -9.9113 -9.9094 -9.8922 -9.8907 -9.8836 -9.8795 -9.8780 -6.7412 -6.7403 -6.1615 -6.1590 -6.0372 -6.0352 -5.8307 -5.8283 -1.3656 -1.3195 -0.4391 -0.3568 1.0514 1.0881 1.3367 1.5140 1.5376 1.6091 1.8598 1.8685 2.1454 2.1700 2.2285 2.3291 2.8427 2.8768 3.0926 3.0976 3.1727 3.2101 3.3939 3.4776 6.2751 6.3696 6.7954 6.9102 7.3464 7.3799 8.2389 8.2591 8.4434 8.5316 8.6982 8.7448 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 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 = 0.2500-0.3443 0.6808 ( 30552 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7915 -10.7878 -10.7755 -10.7709 -10.7687 -10.7626 -10.7498 -10.7487 -10.0009 -9.9901 -9.9711 -9.9559 -9.9152 -9.9124 -9.9055 -9.8969 -9.8869 -9.8826 -9.8805 -9.8789 -6.5225 -6.5202 -6.3661 -6.3635 -6.0529 -6.0514 -5.8888 -5.8864 -1.1098 -1.0516 -0.7209 -0.6676 1.1475 1.2680 1.3563 1.4200 1.6077 1.7121 1.9941 2.1060 2.2033 2.2679 2.4033 2.5306 2.6578 2.8075 2.8133 2.9304 3.3016 3.3236 3.3943 3.4705 6.1102 6.2565 6.4909 6.5639 7.1502 7.1909 7.7208 7.7698 8.2862 8.3705 8.4813 8.5282 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 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 0.1628-0.4255 ( 30552 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7901 -10.7901 -10.7778 -10.7778 -10.7621 -10.7621 -10.7475 -10.7475 -10.0007 -10.0007 -9.9590 -9.9590 -9.9138 -9.9138 -9.8992 -9.8992 -9.8876 -9.8876 -9.8781 -9.8781 -6.6742 -6.6742 -6.2775 -6.2775 -5.9538 -5.9538 -5.8817 -5.8817 -1.2916 -1.2916 -0.3852 -0.3852 1.0065 1.0065 1.3737 1.3737 1.7266 1.7266 1.8969 1.8969 2.2623 2.2623 2.3276 2.3276 2.7063 2.7063 2.8880 2.8880 3.2260 3.2260 3.4078 3.4078 6.4879 6.4879 6.8349 6.8349 7.5679 7.5679 8.3602 8.3602 8.4887 8.4887 8.5885 8.5886 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 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 0.1628-0.0851 ( 30556 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7905 -10.7893 -10.7820 -10.7704 -10.7693 -10.7576 -10.7499 -10.7461 -10.0077 -9.9882 -9.9721 -9.9515 -9.9139 -9.9123 -9.9019 -9.8947 -9.8924 -9.8866 -9.8777 -9.8774 -6.7367 -6.7360 -6.1521 -6.1509 -5.9739 -5.9724 -5.9101 -5.9090 -1.3463 -1.3233 -0.5723 -0.5193 0.9835 1.0045 1.3965 1.4987 1.7347 1.7822 1.8726 1.9853 2.2403 2.3092 2.3988 2.4975 2.7173 2.7570 2.9196 2.9732 3.2582 3.3087 3.7500 3.7733 5.9617 6.0128 6.3312 6.3967 7.4966 7.5272 7.6117 7.6220 8.1797 8.2135 8.6995 8.7838 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 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 0.1628 0.2553 ( 30554 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7908 -10.7891 -10.7811 -10.7736 -10.7662 -10.7588 -10.7491 -10.7464 -10.0053 -9.9944 -9.9657 -9.9541 -9.9145 -9.9126 -9.9014 -9.8966 -9.8901 -9.8865 -9.8781 -9.8777 -6.7014 -6.7004 -6.2294 -6.2282 -5.9652 -5.9637 -5.8874 -5.8859 -1.3167 -1.3017 -0.4662 -0.4305 0.9832 1.0338 1.3794 1.4011 1.7396 1.7791 1.8504 1.8881 2.2278 2.3061 2.4176 2.4901 2.6616 2.7494 2.8821 2.9649 3.0660 3.2069 3.5425 3.6215 6.2826 6.3326 6.6219 6.6889 7.5514 7.5893 8.0219 8.0410 8.2598 8.3051 8.5796 8.6140 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 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 0.4257-0.2127 ( 30536 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7915 -10.7873 -10.7815 -10.7701 -10.7683 -10.7578 -10.7510 -10.7482 -10.0082 -9.9884 -9.9712 -9.9475 -9.9165 -9.9132 -9.9074 -9.8956 -9.8913 -9.8834 -9.8797 -9.8772 -6.5928 -6.5916 -6.2576 -6.2560 -6.0239 -6.0216 -5.9083 -5.9060 -1.3113 -1.2690 -0.7504 -0.6997 0.9327 0.9690 1.2551 1.3047 1.5731 1.6178 2.1330 2.2325 2.3556 2.4600 2.5179 2.7780 2.8348 2.9188 3.0462 3.1027 3.2465 3.2886 3.4584 3.4755 6.0231 6.1659 6.3897 6.4456 7.7482 7.8660 8.1317 8.1871 8.4341 8.5019 8.6697 8.7314 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 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 0.4257 0.1276 ( 30531 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7913 -10.7867 -10.7831 -10.7707 -10.7675 -10.7563 -10.7514 -10.7489 -10.0094 -9.9870 -9.9723 -9.9455 -9.9169 -9.9126 -9.9089 -9.8963 -9.8913 -9.8834 -9.8796 -9.8770 -6.6001 -6.5989 -6.2347 -6.2335 -6.0207 -6.0184 -5.9149 -5.9128 -1.3469 -1.3019 -0.8162 -0.7613 0.8952 0.9256 1.2148 1.2623 1.5840 1.6157 2.2250 2.2986 2.4359 2.5262 2.5745 2.8023 2.8790 2.9751 3.0959 3.1447 3.2566 3.3280 3.4799 3.5052 5.9380 6.0949 6.2458 6.3168 7.8901 7.9689 8.0068 8.0547 8.4813 8.5249 8.5924 8.6436 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 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 0.4257 0.4680 ( 30551 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7917 -10.7873 -10.7788 -10.7724 -10.7667 -10.7607 -10.7510 -10.7466 -10.0011 -9.9928 -9.9681 -9.9573 -9.9149 -9.9113 -9.9045 -9.8943 -9.8907 -9.8831 -9.8799 -9.8780 -6.6249 -6.6229 -6.2869 -6.2851 -6.0315 -6.0295 -5.8737 -5.8713 -1.1908 -1.1617 -0.5696 -0.5470 1.0908 1.1837 1.4506 1.5002 1.6392 1.7227 1.9605 2.0524 2.2108 2.2510 2.3433 2.4407 2.6096 2.7518 2.8844 2.9536 3.0429 3.1199 3.6145 3.6396 6.1394 6.2530 6.5422 6.5865 7.1856 7.2151 7.7370 7.7608 8.1591 8.2351 8.5971 8.6783 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 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 0.4257-0.8935 ( 30544 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7899 -10.7864 -10.7814 -10.7747 -10.7653 -10.7572 -10.7525 -10.7472 -9.9960 -9.9898 -9.9710 -9.9660 -9.9112 -9.9085 -9.9021 -9.8984 -9.8881 -9.8835 -9.8797 -9.8783 -6.7205 -6.7192 -6.2828 -6.2808 -5.9210 -5.9197 -5.8909 -5.8894 -1.1626 -1.1590 -0.6531 -0.6288 1.3010 1.3925 1.6107 1.6941 1.8427 1.9661 1.9925 2.0908 2.1490 2.3154 2.3370 2.3871 2.5866 2.6160 2.8590 2.8902 3.1366 3.1641 3.5367 3.5502 6.0014 6.0528 6.1166 6.1568 6.8427 6.8644 6.9503 6.9699 7.4030 7.4366 7.8165 7.8853 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 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 0.4257-0.5531 ( 30547 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7914 -10.7866 -10.7802 -10.7709 -10.7684 -10.7593 -10.7517 -10.7465 -9.9981 -9.9940 -9.9675 -9.9611 -9.9141 -9.9099 -9.9042 -9.8948 -9.8902 -9.8830 -9.8799 -9.8782 -6.6559 -6.6538 -6.2813 -6.2793 -6.0186 -6.0170 -5.8645 -5.8622 -1.1717 -1.1483 -0.5659 -0.5538 1.1438 1.2906 1.4808 1.5138 1.7817 1.8282 1.9413 2.0377 2.1892 2.2557 2.3255 2.3925 2.5432 2.6523 2.8862 2.9227 3.0195 3.0776 3.6389 3.6564 6.1080 6.2361 6.4488 6.4956 7.0137 7.0527 7.5059 7.5190 7.9014 7.9671 8.3264 8.4105 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 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 =-0.5000-0.3631-0.8510 ( 30584 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7894 -10.7894 -10.7770 -10.7770 -10.7598 -10.7598 -10.7521 -10.7521 -10.0012 -10.0012 -9.9544 -9.9544 -9.9170 -9.9170 -9.9048 -9.9048 -9.8850 -9.8850 -9.8787 -9.8787 -6.3912 -6.3912 -6.3898 -6.3898 -5.9959 -5.9959 -5.9935 -5.9935 -1.1731 -1.1731 -1.1186 -1.1186 1.0137 1.0137 1.0352 1.0352 1.8188 1.8188 1.8281 1.8281 2.7249 2.7249 2.9206 2.9206 3.1327 3.1327 3.1927 3.1927 3.5391 3.5391 3.5792 3.5792 5.7080 5.7080 5.8631 5.8631 8.0177 8.0177 8.0541 8.0542 8.5910 8.5910 8.7320 8.7320 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 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 =-0.5000-0.3631-0.5106 ( 30524 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7900 -10.7900 -10.7727 -10.7727 -10.7655 -10.7655 -10.7498 -10.7498 -9.9975 -9.9975 -9.9607 -9.9607 -9.9151 -9.9151 -9.9019 -9.9019 -9.8849 -9.8849 -9.8792 -9.8792 -6.4210 -6.4210 -6.4183 -6.4183 -5.9912 -5.9912 -5.9887 -5.9887 -0.9911 -0.9911 -0.9339 -0.9339 1.1207 1.1207 1.2250 1.2250 1.8177 1.8177 1.9589 1.9589 2.3959 2.3959 2.5231 2.5231 2.9141 2.9141 3.0474 3.0474 3.3402 3.3402 3.4231 3.4231 6.1142 6.1142 6.2521 6.2521 7.6409 7.6409 7.7200 7.7200 8.3820 8.3820 8.4469 8.4469 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 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 =-0.5000-0.3631-0.1702 ( 30538 PWs) bands (ev): -41.2706 -41.2706 -41.2706 -41.2706 -10.7869 -10.7869 -10.7791 -10.7791 -10.7595 -10.7595 -10.7519 -10.7519 -9.9875 -9.9875 -9.9740 -9.9740 -9.9087 -9.9087 -9.9023 -9.9023 -9.8830 -9.8830 -9.8806 -9.8806 -6.5235 -6.5235 -6.5218 -6.5218 -5.8967 -5.8967 -5.8958 -5.8958 -0.9169 -0.9169 -0.8904 -0.8904 1.5214 1.5214 1.7196 1.7196 1.9153 1.9153 2.0950 2.0950 2.2741 2.2741 2.3717 2.3717 2.6846 2.6846 2.8544 2.8544 3.1675 3.1675 3.2268 3.2268 5.9859 5.9859 6.0404 6.0404 6.6300 6.6300 6.6437 6.6437 7.5502 7.5502 7.6012 7.6012 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 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 4.9367 ev ! total energy = -424.62280838 Ry Harris-Foulkes estimate = -424.62280839 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.01021862 Ry hartree contribution = 112.17320542 Ry xc contribution = -166.20073147 Ry ewald contribution = -198.58506372 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiInTe2.save init_run : 28.41s CPU 15.60s WALL ( 1 calls) electrons : 545.15s CPU 350.53s WALL ( 1 calls) Called by init_run: wfcinit : 26.61s CPU 14.55s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 425.31s CPU 288.13s WALL ( 9 calls) sum_band : 115.42s CPU 59.75s WALL ( 9 calls) v_of_rho : 0.40s CPU 0.20s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.38s CPU 0.19s WALL ( 9 calls) newd : 4.16s CPU 2.36s WALL ( 9 calls) mix_rho : 0.19s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.63s CPU 0.86s WALL ( 760 calls) cegterg : 405.00s CPU 277.67s WALL ( 360 calls) Called by sum_band: sum_band:bec : 8.22s CPU 4.16s WALL ( 360 calls) addusdens : 1.88s CPU 1.27s WALL ( 9 calls) Called by *egterg: h_psi : 357.39s CPU 227.92s WALL ( 1622 calls) s_psi : 8.73s CPU 6.62s WALL ( 1622 calls) g_psi : 0.30s CPU 0.24s WALL ( 1222 calls) cdiaghg : 35.46s CPU 33.83s WALL ( 1542 calls) cegterg:over : 7.72s CPU 7.57s WALL ( 1222 calls) cegterg:upda : 7.65s CPU 6.32s WALL ( 1222 calls) cegterg:last : 2.03s CPU 2.01s WALL ( 360 calls) cdiaghg:chol : 1.40s CPU 1.42s WALL ( 1542 calls) cdiaghg:inve : 0.93s CPU 0.98s WALL ( 1542 calls) cdiaghg:para : 2.60s CPU 2.52s WALL ( 3084 calls) Called by h_psi: h_psi:vloc : 336.93s CPU 212.73s WALL ( 1622 calls) h_psi:vnl : 20.01s CPU 14.90s WALL ( 1622 calls) add_vuspsi : 10.17s CPU 7.50s WALL ( 1622 calls) General routines calbec : 15.89s CPU 10.54s WALL ( 1982 calls) fft : 0.82s CPU 0.43s WALL ( 173 calls) fftw : 417.09s CPU 252.00s WALL ( 325840 calls) Parallel routines fft_scatter : 245.64s CPU 163.07s WALL ( 326013 calls) PWSCF : 9m55.26s CPU 6m35.32s WALL This run was terminated on: 18:57:57 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=