Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 106 29 4357 4201 610 Max 109 107 30 4362 4233 613 Sum 7841 7655 2105 313879 303825 43947 bravais-lattice index = 14 lattice parameter (alat) = 21.3606 a.u. unit-cell volume = 3143.8296 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 21.360619 celldm(2)= 1.000000 celldm(3)= 0.494800 celldm(4)= 0.054171 celldm(5)= 0.054171 celldm(6)= -0.751488 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.751488 0.659747 0.000000 ) a(3) = ( 0.026804 0.071158 0.488923 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.139055 -0.220600 ) b(2) = ( 0.000000 1.515733 -0.220600 ) b(3) = ( 0.000000 0.000000 2.045314 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.5113284), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -1.0226568), wk = 0.0277778 k( 4) = ( 0.0000000 0.5052442 -0.0735334), wk = 0.0555556 k( 5) = ( 0.0000000 0.5052442 0.4377950), wk = 0.0555556 k( 6) = ( 0.0000000 0.5052442 -1.0961902), wk = 0.0555556 k( 7) = ( 0.0000000 0.5052442 -0.5848618), wk = 0.0555556 k( 8) = ( 0.3333333 0.3796849 -0.0735334), wk = 0.0555556 k( 9) = ( 0.3333333 0.3796849 0.4377950), wk = 0.0555556 k( 10) = ( 0.3333333 0.3796849 -1.0961902), wk = 0.0555556 k( 11) = ( 0.3333333 0.3796849 -0.5848618), wk = 0.0555556 k( 12) = ( 0.3333333 0.8849291 -0.1470669), wk = 0.0555556 k( 13) = ( 0.3333333 0.8849291 0.3642615), wk = 0.0555556 k( 14) = ( 0.3333333 0.8849291 -1.1697237), wk = 0.0555556 k( 15) = ( 0.3333333 0.8849291 -0.6583953), wk = 0.0555556 k( 16) = ( 0.3333333 -0.1255593 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.1255593 0.5113284), wk = 0.0555556 k( 18) = ( 0.3333333 -0.1255593 -1.0226568), wk = 0.0555556 k( 19) = ( 0.3333333 -0.1255593 -0.5113284), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 313879 G-vectors FFT dimensions: ( 125, 125, 64) Smooth grid: 303825 G-vectors FFT dimensions: ( 125, 125, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 1066, 130) NL pseudopotentials 3.06 Mb ( 533, 376) Each V/rho on FFT grid 0.24 Mb ( 15625) Each G-vector array 0.03 Mb ( 4358) G-vector shells 0.03 Mb ( 4166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.46 Mb ( 1066, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.49 Mb ( 376, 2, 130) Arrays for rho mixing 1.91 Mb ( 15625, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.92288, renormalised to 108.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 226.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 45.1 secs total energy = -397.62261050 Ry Harris-Foulkes estimate = -402.03808046 Ry estimated scf accuracy < 5.45660591 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 85.0 secs total energy = -388.03589957 Ry Harris-Foulkes estimate = -409.20744308 Ry estimated scf accuracy < 93.20036139 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 125.0 secs total energy = -400.76895051 Ry Harris-Foulkes estimate = -401.16045646 Ry estimated scf accuracy < 1.42016342 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.2 total cpu time spent up to now is 150.5 secs total energy = -400.85067746 Ry Harris-Foulkes estimate = -400.91279985 Ry estimated scf accuracy < 0.29235273 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 175.6 secs total energy = -400.84002698 Ry Harris-Foulkes estimate = -400.87411909 Ry estimated scf accuracy < 0.14655963 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 3.3 total cpu time spent up to now is 200.4 secs total energy = -400.84337242 Ry Harris-Foulkes estimate = -400.85321495 Ry estimated scf accuracy < 0.02977441 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 6.8 total cpu time spent up to now is 237.8 secs total energy = -400.84871579 Ry Harris-Foulkes estimate = -400.84980230 Ry estimated scf accuracy < 0.00251303 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.6 total cpu time spent up to now is 268.9 secs total energy = -400.84922894 Ry Harris-Foulkes estimate = -400.84938056 Ry estimated scf accuracy < 0.00041641 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 296.8 secs total energy = -400.84928925 Ry Harris-Foulkes estimate = -400.84930494 Ry estimated scf accuracy < 0.00004026 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 2.7 total cpu time spent up to now is 325.9 secs total energy = -400.84929670 Ry Harris-Foulkes estimate = -400.84929806 Ry estimated scf accuracy < 0.00000327 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 2.8 total cpu time spent up to now is 355.6 secs total energy = -400.84929734 Ry Harris-Foulkes estimate = -400.84929762 Ry estimated scf accuracy < 0.00000075 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 382.2 secs total energy = -400.84929749 Ry Harris-Foulkes estimate = -400.84929751 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 3.0 total cpu time spent up to now is 415.0 secs total energy = -400.84929751 Ry Harris-Foulkes estimate = -400.84929751 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 441.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37975 PWs) bands (ev): -16.1716 -16.1716 -16.1132 -16.1132 -15.1283 -15.1283 -15.0993 -15.0993 -15.0597 -15.0597 -15.0588 -15.0588 -14.6251 -14.6251 -14.6251 -14.6251 -12.4688 -12.4688 -12.2712 -12.2712 -11.0451 -11.0451 -10.9175 -10.9175 -10.5495 -10.5495 -10.3834 -10.3834 -5.1845 -5.1845 -5.0398 -5.0398 -4.9604 -4.9604 -4.6243 -4.6243 -4.2240 -4.2240 -4.1828 -4.1828 -3.8492 -3.8492 -3.6891 -3.6891 -3.6739 -3.6739 -3.6090 -3.6090 -3.4250 -3.4250 -3.2801 -3.2801 -2.5109 -2.5109 -2.4997 -2.4997 -1.8886 -1.8886 -1.8021 -1.8021 -1.5994 -1.5994 -1.5716 -1.5716 -1.4975 -1.4975 -1.4707 -1.4707 -1.4384 -1.4384 -1.3429 -1.3429 -1.2946 -1.2946 -1.2653 -1.2653 -1.1762 -1.1762 -1.0434 -1.0434 -0.9701 -0.9701 -0.9115 -0.9115 -0.6492 -0.6492 -0.4999 -0.4999 -0.1341 -0.1341 -0.1010 -0.1010 0.5515 0.5515 1.0774 1.0774 1.1345 1.1345 1.4072 1.4072 1.5262 1.5262 1.6554 1.6554 1.8920 1.8920 2.1405 2.1405 4.6677 4.6677 4.9727 4.9727 5.9378 5.9378 6.0531 6.0531 6.1368 6.1368 6.3513 6.3513 6.3941 6.3941 6.4309 6.4309 6.8015 6.8015 6.9284 6.9284 7.1363 7.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5113 ( 37973 PWs) bands (ev): -16.1558 -16.1558 -16.1148 -16.1148 -15.1157 -15.1157 -15.1026 -15.1026 -15.0602 -15.0602 -15.0557 -15.0557 -14.6390 -14.6390 -14.6350 -14.6350 -12.4380 -12.4380 -12.2964 -12.2964 -11.0674 -11.0674 -10.9796 -10.9796 -10.4817 -10.4817 -10.3626 -10.3626 -5.1746 -5.1746 -5.0536 -5.0536 -4.9188 -4.9188 -4.7168 -4.7168 -4.2036 -4.2036 -4.1686 -4.1686 -3.9523 -3.9523 -3.8121 -3.8121 -3.6837 -3.6837 -3.6089 -3.6089 -3.5018 -3.5018 -3.2962 -3.2962 -2.6982 -2.6982 -2.6158 -2.6158 -1.8593 -1.8593 -1.7201 -1.7201 -1.5840 -1.5840 -1.5538 -1.5538 -1.4239 -1.4239 -1.4000 -1.4000 -1.3355 -1.3355 -1.2896 -1.2896 -1.2714 -1.2714 -1.1460 -1.1460 -1.1313 -1.1313 -1.0418 -1.0418 -0.9055 -0.9055 -0.8166 -0.8166 -0.6993 -0.6993 -0.6161 -0.6161 -0.1861 -0.1861 -0.1648 -0.1648 0.6392 0.6392 1.1254 1.1254 1.3208 1.3208 1.4227 1.4227 1.5854 1.5854 1.7718 1.7718 1.9665 1.9665 2.1353 2.1353 4.3557 4.3557 4.6340 4.6340 6.0788 6.0788 6.1638 6.1638 6.1952 6.1952 6.2982 6.2982 6.4254 6.4254 6.6400 6.6400 6.7675 6.7675 7.0517 7.0517 7.1589 7.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0227 ( 38008 PWs) bands (ev): -16.1282 -16.1282 -16.1282 -16.1282 -15.0968 -15.0968 -15.0968 -15.0968 -15.0648 -15.0648 -15.0648 -15.0648 -14.6485 -14.6485 -14.6485 -14.6485 -12.3641 -12.3641 -12.3641 -12.3641 -11.0614 -11.0614 -11.0614 -11.0614 -10.3823 -10.3823 -10.3823 -10.3823 -5.0926 -5.0926 -5.0926 -5.0926 -4.8737 -4.8737 -4.8737 -4.8737 -4.2219 -4.2219 -4.2219 -4.2219 -3.8283 -3.8283 -3.8283 -3.8283 -3.6672 -3.6672 -3.6672 -3.6672 -3.5869 -3.5869 -3.5869 -3.5869 -2.6617 -2.6617 -2.6617 -2.6617 -1.8930 -1.8930 -1.8930 -1.8930 -1.4655 -1.4655 -1.4655 -1.4655 -1.2994 -1.2994 -1.2994 -1.2994 -1.2551 -1.2551 -1.2551 -1.2551 -1.2161 -1.2161 -1.2161 -1.2161 -1.0964 -1.0964 -1.0964 -1.0964 -0.7601 -0.7601 -0.7601 -0.7601 -0.7135 -0.7135 -0.7135 -0.7135 -0.1878 -0.1878 -0.1878 -0.1878 0.8988 0.8988 0.8988 0.8988 1.4775 1.4775 1.4775 1.4775 1.8240 1.8240 1.8240 1.8240 2.0606 2.0606 2.0606 2.0606 4.1829 4.1829 4.1829 4.1829 6.1978 6.1978 6.1978 6.1978 6.2889 6.2889 6.2889 6.2889 6.6793 6.6793 6.6793 6.6793 7.0529 7.0529 7.0529 7.0529 7.2304 7.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5052-0.0735 ( 37979 PWs) bands (ev): -16.1569 -16.1569 -16.1277 -16.1277 -15.1131 -15.1131 -15.0910 -15.0910 -15.0760 -15.0760 -15.0690 -15.0690 -14.6260 -14.6260 -14.6220 -14.6220 -12.4504 -12.4504 -12.2684 -12.2684 -11.1735 -11.1735 -10.9583 -10.9583 -10.4211 -10.4211 -10.3374 -10.3374 -5.1547 -5.1547 -5.0362 -5.0362 -4.9510 -4.9510 -4.6248 -4.6248 -4.3408 -4.3408 -4.1952 -4.1952 -3.8267 -3.8267 -3.7248 -3.7248 -3.6292 -3.6292 -3.5709 -3.5709 -3.3987 -3.3987 -3.3054 -3.3054 -2.8637 -2.8637 -2.6479 -2.6479 -1.7607 -1.7607 -1.6184 -1.6184 -1.5373 -1.5373 -1.4957 -1.4957 -1.4360 -1.4360 -1.3579 -1.3579 -1.3348 -1.3348 -1.2944 -1.2944 -1.2738 -1.2738 -1.2231 -1.2231 -1.1307 -1.1307 -1.0863 -1.0863 -1.0540 -1.0540 -0.8834 -0.8834 -0.7439 -0.7439 -0.6178 -0.6178 -0.3596 -0.3596 -0.1388 -0.1388 0.5553 0.5553 1.2274 1.2274 1.3016 1.3016 1.5831 1.5831 1.6918 1.6918 1.7822 1.7822 1.8499 1.8499 1.9796 1.9796 4.3127 4.3127 4.3713 4.3713 6.0333 6.0333 6.0920 6.0920 6.2014 6.2014 6.2568 6.2568 6.3338 6.3338 6.5214 6.5214 6.6264 6.6264 6.9467 6.9467 7.0164 7.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5052 0.4378 ( 38005 PWs) bands (ev): -16.1557 -16.1557 -16.1144 -16.1144 -15.1123 -15.1123 -15.0993 -15.0993 -15.0657 -15.0657 -15.0581 -15.0581 -14.6387 -14.6387 -14.6353 -14.6353 -12.4329 -12.4329 -12.2987 -12.2987 -11.0790 -11.0790 -10.9550 -10.9550 -10.4771 -10.4771 -10.3932 -10.3932 -5.1397 -5.1397 -5.0570 -5.0570 -4.9606 -4.9606 -4.7178 -4.7178 -4.2763 -4.2763 -4.2024 -4.2024 -3.8739 -3.8739 -3.6982 -3.6982 -3.6179 -3.6179 -3.5807 -3.5807 -3.4692 -3.4692 -3.2708 -3.2708 -2.6431 -2.6431 -2.5689 -2.5689 -1.8173 -1.8173 -1.7401 -1.7401 -1.6621 -1.6621 -1.6451 -1.6451 -1.5207 -1.5207 -1.4981 -1.4981 -1.4269 -1.4269 -1.3245 -1.3245 -1.2868 -1.2868 -1.2029 -1.2029 -1.1682 -1.1682 -0.9700 -0.9700 -0.9204 -0.9204 -0.8708 -0.8708 -0.6523 -0.6523 -0.5429 -0.5429 -0.2481 -0.2481 -0.1566 -0.1566 0.6336 0.6336 1.2338 1.2338 1.2633 1.2633 1.3742 1.3742 1.6702 1.6702 1.7653 1.7653 1.9356 1.9356 1.9929 1.9929 4.7156 4.7156 4.8673 4.8673 6.1382 6.1382 6.2037 6.2037 6.2846 6.2846 6.3497 6.3497 6.4598 6.4598 6.6652 6.6652 6.8422 6.8422 6.9752 6.9752 7.0421 7.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5052-1.0962 ( 37991 PWs) bands (ev): -16.1422 -16.1422 -16.1133 -16.1133 -15.1041 -15.1041 -15.1007 -15.1007 -15.0663 -15.0663 -15.0512 -15.0512 -14.6517 -14.6517 -14.6478 -14.6478 -12.3701 -12.3701 -12.3606 -12.3606 -11.0596 -11.0596 -11.0022 -11.0022 -10.4480 -10.4480 -10.3953 -10.3953 -5.1139 -5.1139 -5.0796 -5.0796 -4.8957 -4.8957 -4.8592 -4.8592 -4.2708 -4.2708 -4.1944 -4.1944 -3.9685 -3.9685 -3.7309 -3.7309 -3.6239 -3.6239 -3.5540 -3.5540 -3.5305 -3.5305 -3.3018 -3.3018 -2.7236 -2.7236 -2.5754 -2.5754 -1.9774 -1.9774 -1.8316 -1.8316 -1.5615 -1.5615 -1.5090 -1.5090 -1.4683 -1.4683 -1.4245 -1.4245 -1.3808 -1.3808 -1.3384 -1.3384 -1.2432 -1.2432 -1.2102 -1.2102 -1.1971 -1.1971 -0.9972 -0.9972 -0.8928 -0.8928 -0.7692 -0.7692 -0.6163 -0.6163 -0.5957 -0.5957 -0.2519 -0.2519 -0.1396 -0.1396 0.8919 0.8919 0.9519 0.9519 1.3100 1.3100 1.5218 1.5218 1.6357 1.6357 1.8168 1.8168 2.0137 2.0137 2.1121 2.1121 4.5543 4.5543 4.7795 4.7795 6.1699 6.1699 6.2164 6.2164 6.2894 6.2894 6.4073 6.4073 6.6338 6.6338 6.8063 6.8063 6.8491 6.8491 7.0570 7.0570 7.1122 7.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5052-0.5849 ( 37976 PWs) bands (ev): -16.1353 -16.1353 -16.1350 -16.1350 -15.0952 -15.0952 -15.0873 -15.0873 -15.0824 -15.0824 -15.0723 -15.0723 -14.6377 -14.6377 -14.6341 -14.6341 -12.4202 -12.4202 -12.2974 -12.2974 -11.1710 -11.1710 -10.9861 -10.9861 -10.3817 -10.3817 -10.3523 -10.3523 -5.1481 -5.1481 -5.0330 -5.0330 -4.9446 -4.9446 -4.7237 -4.7237 -4.3542 -4.3542 -4.1810 -4.1810 -3.8362 -3.8362 -3.7360 -3.7360 -3.6811 -3.6811 -3.5819 -3.5819 -3.4910 -3.4910 -3.3461 -3.3461 -2.8702 -2.8702 -2.6655 -2.6655 -1.8570 -1.8570 -1.7357 -1.7357 -1.5314 -1.5314 -1.4438 -1.4438 -1.4058 -1.4058 -1.3211 -1.3211 -1.2924 -1.2924 -1.2605 -1.2605 -1.2166 -1.2166 -1.1801 -1.1801 -1.1378 -1.1378 -1.0482 -1.0482 -0.9328 -0.9328 -0.8486 -0.8486 -0.7424 -0.7424 -0.6703 -0.6703 -0.3430 -0.3430 -0.1447 -0.1447 0.6528 0.6528 1.1531 1.1531 1.4150 1.4150 1.5936 1.5936 1.6795 1.6795 1.7845 1.7845 1.9926 1.9926 2.1023 2.1023 4.1356 4.1356 4.2900 4.2900 6.0607 6.0607 6.1325 6.1325 6.2616 6.2616 6.3092 6.3092 6.5156 6.5156 6.6034 6.6034 6.7085 6.7085 6.9883 6.9883 7.0089 7.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3797-0.0735 ( 37979 PWs) bands (ev): -16.1569 -16.1569 -16.1277 -16.1277 -15.1131 -15.1131 -15.0910 -15.0910 -15.0760 -15.0760 -15.0690 -15.0690 -14.6260 -14.6260 -14.6220 -14.6220 -12.4504 -12.4504 -12.2684 -12.2684 -11.1735 -11.1735 -10.9583 -10.9583 -10.4211 -10.4211 -10.3374 -10.3374 -5.1547 -5.1547 -5.0362 -5.0362 -4.9510 -4.9510 -4.6248 -4.6248 -4.3408 -4.3408 -4.1952 -4.1952 -3.8267 -3.8267 -3.7248 -3.7248 -3.6292 -3.6292 -3.5709 -3.5709 -3.3987 -3.3987 -3.3054 -3.3054 -2.8637 -2.8637 -2.6479 -2.6479 -1.7607 -1.7607 -1.6184 -1.6184 -1.5373 -1.5373 -1.4957 -1.4957 -1.4360 -1.4360 -1.3579 -1.3579 -1.3348 -1.3348 -1.2944 -1.2944 -1.2738 -1.2738 -1.2231 -1.2231 -1.1307 -1.1307 -1.0863 -1.0863 -1.0540 -1.0540 -0.8834 -0.8834 -0.7439 -0.7439 -0.6178 -0.6178 -0.3596 -0.3596 -0.1388 -0.1388 0.5553 0.5553 1.2274 1.2274 1.3016 1.3016 1.5831 1.5831 1.6918 1.6918 1.7822 1.7822 1.8499 1.8499 1.9796 1.9796 4.3127 4.3127 4.3713 4.3713 6.0333 6.0333 6.0920 6.0920 6.2014 6.2014 6.2568 6.2568 6.3338 6.3338 6.5214 6.5214 6.6264 6.6264 6.9467 6.9467 7.0164 7.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3797 0.4378 ( 38005 PWs) bands (ev): -16.1557 -16.1557 -16.1144 -16.1144 -15.1123 -15.1123 -15.0993 -15.0993 -15.0657 -15.0657 -15.0581 -15.0581 -14.6387 -14.6387 -14.6353 -14.6353 -12.4329 -12.4329 -12.2987 -12.2987 -11.0790 -11.0790 -10.9550 -10.9550 -10.4771 -10.4771 -10.3932 -10.3932 -5.1397 -5.1397 -5.0570 -5.0570 -4.9606 -4.9606 -4.7178 -4.7178 -4.2763 -4.2763 -4.2024 -4.2024 -3.8739 -3.8739 -3.6982 -3.6982 -3.6179 -3.6179 -3.5807 -3.5807 -3.4692 -3.4692 -3.2708 -3.2708 -2.6431 -2.6431 -2.5689 -2.5689 -1.8173 -1.8173 -1.7401 -1.7401 -1.6621 -1.6621 -1.6451 -1.6451 -1.5207 -1.5207 -1.4981 -1.4981 -1.4269 -1.4269 -1.3245 -1.3245 -1.2868 -1.2868 -1.2029 -1.2029 -1.1682 -1.1682 -0.9700 -0.9700 -0.9204 -0.9204 -0.8708 -0.8708 -0.6523 -0.6523 -0.5429 -0.5429 -0.2481 -0.2481 -0.1566 -0.1566 0.6336 0.6336 1.2338 1.2338 1.2633 1.2633 1.3742 1.3742 1.6702 1.6702 1.7653 1.7653 1.9356 1.9356 1.9929 1.9929 4.7156 4.7156 4.8673 4.8673 6.1382 6.1382 6.2037 6.2037 6.2846 6.2846 6.3497 6.3497 6.4598 6.4598 6.6652 6.6652 6.8422 6.8422 6.9752 6.9752 7.0421 7.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3797-1.0962 ( 37991 PWs) bands (ev): -16.1422 -16.1422 -16.1133 -16.1133 -15.1041 -15.1041 -15.1007 -15.1007 -15.0663 -15.0663 -15.0512 -15.0512 -14.6517 -14.6517 -14.6478 -14.6478 -12.3701 -12.3701 -12.3606 -12.3606 -11.0596 -11.0596 -11.0022 -11.0022 -10.4480 -10.4480 -10.3953 -10.3953 -5.1139 -5.1139 -5.0796 -5.0796 -4.8957 -4.8957 -4.8592 -4.8592 -4.2708 -4.2708 -4.1944 -4.1944 -3.9685 -3.9685 -3.7309 -3.7309 -3.6239 -3.6239 -3.5540 -3.5540 -3.5305 -3.5305 -3.3018 -3.3018 -2.7236 -2.7236 -2.5754 -2.5754 -1.9774 -1.9774 -1.8316 -1.8316 -1.5615 -1.5615 -1.5090 -1.5090 -1.4683 -1.4683 -1.4245 -1.4245 -1.3808 -1.3808 -1.3384 -1.3384 -1.2432 -1.2432 -1.2102 -1.2102 -1.1971 -1.1971 -0.9972 -0.9972 -0.8928 -0.8928 -0.7692 -0.7692 -0.6163 -0.6163 -0.5957 -0.5957 -0.2519 -0.2519 -0.1396 -0.1396 0.8919 0.8919 0.9519 0.9519 1.3100 1.3100 1.5218 1.5218 1.6357 1.6357 1.8168 1.8168 2.0137 2.0137 2.1121 2.1121 4.5543 4.5543 4.7795 4.7795 6.1699 6.1699 6.2164 6.2164 6.2894 6.2894 6.4073 6.4073 6.6338 6.6338 6.8063 6.8063 6.8491 6.8491 7.0570 7.0570 7.1122 7.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3797-0.5849 ( 37976 PWs) bands (ev): -16.1353 -16.1353 -16.1350 -16.1350 -15.0952 -15.0952 -15.0873 -15.0873 -15.0824 -15.0824 -15.0723 -15.0723 -14.6377 -14.6377 -14.6341 -14.6341 -12.4202 -12.4202 -12.2974 -12.2974 -11.1710 -11.1710 -10.9861 -10.9861 -10.3817 -10.3817 -10.3523 -10.3523 -5.1481 -5.1481 -5.0330 -5.0330 -4.9446 -4.9446 -4.7237 -4.7237 -4.3543 -4.3543 -4.1810 -4.1810 -3.8362 -3.8362 -3.7360 -3.7360 -3.6811 -3.6811 -3.5819 -3.5819 -3.4910 -3.4910 -3.3461 -3.3461 -2.8702 -2.8702 -2.6655 -2.6655 -1.8570 -1.8570 -1.7357 -1.7357 -1.5314 -1.5314 -1.4438 -1.4438 -1.4058 -1.4058 -1.3211 -1.3211 -1.2924 -1.2924 -1.2605 -1.2605 -1.2166 -1.2166 -1.1801 -1.1801 -1.1378 -1.1378 -1.0482 -1.0482 -0.9328 -0.9328 -0.8486 -0.8486 -0.7424 -0.7424 -0.6703 -0.6703 -0.3430 -0.3430 -0.1447 -0.1447 0.6528 0.6528 1.1531 1.1531 1.4150 1.4150 1.5936 1.5936 1.6795 1.6795 1.7845 1.7845 1.9926 1.9926 2.1023 2.1023 4.1356 4.1356 4.2900 4.2900 6.0607 6.0607 6.1325 6.1325 6.2616 6.2616 6.3092 6.3092 6.5156 6.5156 6.6034 6.6034 6.7085 6.7085 6.9883 6.9883 7.0089 7.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8849-0.1471 ( 37951 PWs) bands (ev): -16.1568 -16.1568 -16.1277 -16.1277 -15.1166 -15.1166 -15.0873 -15.0873 -15.0739 -15.0739 -15.0712 -15.0712 -14.6275 -14.6275 -14.6205 -14.6205 -12.4493 -12.4493 -12.2695 -12.2695 -11.1737 -11.1737 -10.9582 -10.9582 -10.4214 -10.4214 -10.3371 -10.3371 -5.1425 -5.1425 -5.0481 -5.0481 -4.9440 -4.9440 -4.6364 -4.6364 -4.3550 -4.3550 -4.1591 -4.1591 -3.8770 -3.8770 -3.6951 -3.6951 -3.6329 -3.6329 -3.5607 -3.5607 -3.4123 -3.4123 -3.3006 -3.3006 -2.8520 -2.8520 -2.6683 -2.6683 -1.6664 -1.6664 -1.6557 -1.6557 -1.5457 -1.5457 -1.4428 -1.4428 -1.4173 -1.4173 -1.3730 -1.3730 -1.3646 -1.3646 -1.3278 -1.3278 -1.2701 -1.2701 -1.2247 -1.2247 -1.1667 -1.1667 -1.0977 -1.0977 -1.0543 -1.0543 -0.8759 -0.8759 -0.7195 -0.7195 -0.6501 -0.6501 -0.3075 -0.3075 -0.1790 -0.1790 0.5652 0.5652 1.2191 1.2191 1.3174 1.3174 1.5508 1.5508 1.6652 1.6652 1.7591 1.7591 1.8722 1.8722 2.0194 2.0194 4.3305 4.3305 4.3453 4.3453 6.0758 6.0758 6.1489 6.1489 6.2485 6.2485 6.2820 6.2820 6.3115 6.3115 6.5026 6.5026 6.6900 6.6900 6.9297 6.9297 6.9689 6.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8849 0.3643 ( 37949 PWs) bands (ev): -16.1353 -16.1353 -16.1350 -16.1350 -15.0969 -15.0969 -15.0846 -15.0846 -15.0811 -15.0811 -15.0746 -15.0746 -14.6395 -14.6395 -14.6323 -14.6323 -12.4193 -12.4193 -12.2981 -12.2981 -11.1698 -11.1698 -10.9876 -10.9876 -10.3815 -10.3815 -10.3526 -10.3526 -5.0916 -5.0916 -5.0476 -5.0476 -4.9964 -4.9964 -4.7144 -4.7144 -4.3427 -4.3427 -4.1968 -4.1968 -3.8601 -3.8601 -3.7410 -3.7410 -3.6803 -3.6803 -3.5705 -3.5705 -3.4658 -3.4658 -3.3353 -3.3353 -2.9300 -2.9300 -2.6153 -2.6153 -1.7741 -1.7741 -1.7390 -1.7390 -1.5214 -1.5214 -1.4878 -1.4878 -1.4353 -1.4353 -1.3715 -1.3715 -1.3192 -1.3192 -1.2649 -1.2649 -1.1916 -1.1916 -1.1606 -1.1606 -1.1345 -1.1345 -1.0730 -1.0730 -0.9296 -0.9296 -0.8350 -0.8350 -0.7576 -0.7576 -0.6526 -0.6526 -0.3381 -0.3381 -0.1117 -0.1117 0.6163 0.6163 1.1987 1.1987 1.4284 1.4284 1.5914 1.5914 1.6501 1.6501 1.7437 1.7437 1.9933 1.9933 2.1211 2.1211 4.1435 4.1435 4.2661 4.2661 6.0472 6.0472 6.1995 6.1995 6.2291 6.2291 6.3457 6.3457 6.5528 6.5528 6.5847 6.5847 6.8213 6.8213 6.9949 6.9949 7.0171 7.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8849-1.1697 ( 37993 PWs) bands (ev): -16.1422 -16.1422 -16.1133 -16.1133 -15.1035 -15.1035 -15.1012 -15.1012 -15.0658 -15.0658 -15.0516 -15.0516 -14.6518 -14.6518 -14.6477 -14.6477 -12.3684 -12.3684 -12.3621 -12.3621 -11.0575 -11.0575 -11.0044 -11.0044 -10.4495 -10.4495 -10.3937 -10.3937 -5.1222 -5.1222 -5.0777 -5.0777 -4.9009 -4.9009 -4.8531 -4.8531 -4.2612 -4.2612 -4.2085 -4.2085 -4.0000 -4.0000 -3.7108 -3.7108 -3.6181 -3.6181 -3.5415 -3.5415 -3.4383 -3.4383 -3.3542 -3.3542 -2.7196 -2.7196 -2.6106 -2.6106 -1.9844 -1.9844 -1.8288 -1.8288 -1.6030 -1.6030 -1.5241 -1.5241 -1.4906 -1.4906 -1.4337 -1.4337 -1.3601 -1.3601 -1.3276 -1.3276 -1.2552 -1.2552 -1.1916 -1.1916 -1.1599 -1.1599 -0.9963 -0.9963 -0.9148 -0.9148 -0.7420 -0.7420 -0.6165 -0.6165 -0.5980 -0.5980 -0.2690 -0.2690 -0.1126 -0.1126 0.9192 0.9192 0.9602 0.9602 1.2943 1.2943 1.5037 1.5037 1.6642 1.6642 1.7806 1.7806 2.0090 2.0090 2.1176 2.1176 4.5840 4.5840 4.7402 4.7402 6.1837 6.1837 6.2076 6.2076 6.2769 6.2769 6.3729 6.3729 6.6578 6.6578 6.8257 6.8257 6.9431 6.9431 7.0054 7.0054 7.0310 7.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8849-0.6584 ( 37983 PWs) bands (ev): -16.1556 -16.1556 -16.1144 -16.1144 -15.1149 -15.1149 -15.0969 -15.0969 -15.0669 -15.0669 -15.0566 -15.0566 -14.6404 -14.6404 -14.6337 -14.6337 -12.4314 -12.4314 -12.3002 -12.3002 -11.0805 -11.0805 -10.9535 -10.9535 -10.4782 -10.4782 -10.3919 -10.3919 -5.1537 -5.1537 -5.0438 -5.0438 -4.9688 -4.9688 -4.7219 -4.7219 -4.3066 -4.3066 -4.1750 -4.1750 -3.8738 -3.8738 -3.6711 -3.6711 -3.6119 -3.6119 -3.5318 -3.5318 -3.4133 -3.4133 -3.3763 -3.3763 -2.6287 -2.6287 -2.5832 -2.5832 -1.8874 -1.8874 -1.7551 -1.7551 -1.6593 -1.6593 -1.6245 -1.6245 -1.5400 -1.5400 -1.4951 -1.4951 -1.3960 -1.3960 -1.3346 -1.3346 -1.2641 -1.2641 -1.2052 -1.2052 -1.1402 -1.1402 -1.0109 -1.0109 -0.9118 -0.9118 -0.8630 -0.8630 -0.6285 -0.6285 -0.5626 -0.5626 -0.2130 -0.2130 -0.1788 -0.1788 0.6742 0.6742 1.1711 1.1711 1.2639 1.2639 1.3756 1.3756 1.6875 1.6875 1.7651 1.7651 1.9284 1.9284 1.9978 1.9978 4.7663 4.7663 4.8224 4.8224 6.1731 6.1731 6.2651 6.2651 6.2985 6.2985 6.3431 6.3431 6.4542 6.4542 6.6479 6.6479 6.8974 6.8974 6.9678 6.9678 6.9774 6.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1256 0.0000 ( 37953 PWs) bands (ev): -16.1715 -16.1715 -16.1132 -16.1132 -15.1329 -15.1329 -15.0948 -15.0948 -15.0613 -15.0613 -15.0571 -15.0571 -14.6292 -14.6292 -14.6210 -14.6210 -12.4667 -12.4667 -12.2733 -12.2733 -11.0452 -11.0452 -10.9174 -10.9174 -10.5503 -10.5503 -10.3828 -10.3828 -5.1546 -5.1546 -5.0833 -5.0833 -4.9295 -4.9295 -4.6464 -4.6464 -4.2585 -4.2585 -4.1353 -4.1353 -3.9036 -3.9036 -3.6997 -3.6997 -3.6087 -3.6087 -3.5676 -3.5676 -3.4235 -3.4235 -3.3524 -3.3524 -2.5537 -2.5537 -2.4539 -2.4539 -1.8310 -1.8310 -1.8022 -1.8022 -1.5718 -1.5718 -1.5499 -1.5499 -1.4980 -1.4980 -1.4834 -1.4834 -1.3910 -1.3910 -1.3585 -1.3585 -1.3311 -1.3311 -1.3013 -1.3013 -1.1368 -1.1368 -1.0909 -1.0909 -1.0131 -1.0131 -0.8915 -0.8915 -0.6314 -0.6314 -0.5284 -0.5284 -0.1921 -0.1921 -0.0354 -0.0354 0.5709 0.5709 1.0179 1.0179 1.1464 1.1464 1.3810 1.3810 1.5520 1.5520 1.6587 1.6587 1.8482 1.8482 2.1898 2.1898 4.7097 4.7097 4.9358 4.9358 6.0460 6.0460 6.1328 6.1328 6.2118 6.2118 6.2768 6.2768 6.4478 6.4478 6.4808 6.4808 6.7831 6.7831 6.8866 6.8866 7.0475 7.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1256 0.5113 ( 37988 PWs) bands (ev): -16.1558 -16.1558 -16.1148 -16.1148 -15.1190 -15.1190 -15.0992 -15.0992 -15.0612 -15.0612 -15.0547 -15.0547 -14.6418 -14.6418 -14.6322 -14.6322 -12.4356 -12.4356 -12.2987 -12.2987 -11.0676 -11.0676 -10.9794 -10.9794 -10.4826 -10.4826 -10.3617 -10.3617 -5.1516 -5.1516 -5.0443 -5.0443 -4.9706 -4.9706 -4.7113 -4.7113 -4.2201 -4.2201 -4.1504 -4.1504 -4.0319 -4.0319 -3.6890 -3.6890 -3.6371 -3.6371 -3.5860 -3.5860 -3.5015 -3.5015 -3.3873 -3.3873 -2.6898 -2.6898 -2.6288 -2.6288 -1.8288 -1.8288 -1.7387 -1.7387 -1.6041 -1.6041 -1.5248 -1.5248 -1.4459 -1.4459 -1.4342 -1.4342 -1.3496 -1.3496 -1.3207 -1.3207 -1.2437 -1.2437 -1.1469 -1.1469 -1.1071 -1.1071 -1.0314 -1.0314 -0.9116 -0.9116 -0.8212 -0.8212 -0.6812 -0.6812 -0.6252 -0.6252 -0.2099 -0.2099 -0.1223 -0.1223 0.6513 0.6513 1.1387 1.1387 1.3174 1.3174 1.4304 1.4304 1.5527 1.5527 1.7654 1.7654 1.9271 1.9271 2.1643 2.1643 4.3782 4.3782 4.6056 4.6056 6.1100 6.1100 6.1789 6.1789 6.2625 6.2625 6.3134 6.3134 6.4908 6.4908 6.6813 6.6813 6.6995 6.6995 7.0622 7.0622 7.1220 7.1220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1256-1.0227 ( 38026 PWs) bands (ev): -16.1282 -16.1282 -16.1282 -16.1282 -15.0966 -15.0966 -15.0966 -15.0966 -15.0650 -15.0650 -15.0650 -15.0650 -14.6486 -14.6486 -14.6486 -14.6486 -12.3640 -12.3640 -12.3640 -12.3640 -11.0615 -11.0615 -11.0615 -11.0615 -10.3822 -10.3822 -10.3822 -10.3822 -5.1033 -5.1033 -5.0947 -5.0947 -4.8807 -4.8807 -4.8668 -4.8668 -4.2341 -4.2341 -4.2304 -4.2304 -3.8589 -3.8589 -3.8492 -3.8492 -3.6577 -3.6577 -3.6575 -3.6575 -3.5024 -3.5024 -3.4936 -3.4936 -2.7243 -2.7243 -2.7205 -2.7205 -1.9089 -1.9089 -1.9019 -1.9019 -1.4915 -1.4915 -1.4896 -1.4896 -1.3405 -1.3405 -1.3364 -1.3364 -1.2304 -1.2304 -1.2295 -1.2295 -1.1689 -1.1689 -1.1652 -1.1652 -1.1002 -1.1002 -1.0975 -1.0975 -0.7555 -0.7555 -0.7553 -0.7553 -0.7167 -0.7167 -0.7141 -0.7141 -0.1859 -0.1859 -0.1858 -0.1858 0.9227 0.9227 0.9257 0.9257 1.4765 1.4765 1.4823 1.4823 1.8220 1.8220 1.8235 1.8235 2.0340 2.0340 2.0399 2.0399 4.1782 4.1782 4.1784 4.1784 6.1334 6.1334 6.1344 6.1344 6.3399 6.3399 6.3432 6.3432 6.7168 6.7168 6.7179 6.7179 7.0491 7.0491 7.0535 7.0535 7.1296 7.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1256-0.5113 ( 37988 PWs) bands (ev): -16.1558 -16.1558 -16.1148 -16.1148 -15.1190 -15.1190 -15.0992 -15.0992 -15.0612 -15.0612 -15.0547 -15.0547 -14.6418 -14.6418 -14.6322 -14.6322 -12.4356 -12.4356 -12.2987 -12.2987 -11.0676 -11.0676 -10.9794 -10.9794 -10.4826 -10.4826 -10.3617 -10.3617 -5.1516 -5.1516 -5.0443 -5.0443 -4.9706 -4.9706 -4.7113 -4.7113 -4.2201 -4.2201 -4.1504 -4.1504 -4.0319 -4.0319 -3.6890 -3.6890 -3.6371 -3.6371 -3.5860 -3.5860 -3.5015 -3.5015 -3.3873 -3.3873 -2.6898 -2.6898 -2.6288 -2.6288 -1.8288 -1.8288 -1.7387 -1.7387 -1.6041 -1.6041 -1.5248 -1.5248 -1.4459 -1.4459 -1.4342 -1.4342 -1.3496 -1.3496 -1.3207 -1.3207 -1.2437 -1.2437 -1.1469 -1.1469 -1.1071 -1.1071 -1.0314 -1.0314 -0.9116 -0.9116 -0.8212 -0.8212 -0.6812 -0.6812 -0.6252 -0.6252 -0.2099 -0.2099 -0.1223 -0.1223 0.6513 0.6513 1.1387 1.1387 1.3174 1.3174 1.4304 1.4304 1.5527 1.5527 1.7654 1.7654 1.9271 1.9271 2.1643 2.1643 4.3782 4.3782 4.6056 4.6056 6.1100 6.1100 6.1789 6.1789 6.2625 6.2625 6.3134 6.3134 6.4908 6.4908 6.6813 6.6813 6.6995 6.6995 7.0622 7.0622 7.1220 7.1220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8595 ev ! total energy = -400.84929751 Ry Harris-Foulkes estimate = -400.84929751 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.91086874 Ry hartree contribution = 107.89950270 Ry xc contribution = -112.03820670 Ry ewald contribution = -260.79972476 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CsC3xSeNx3.save init_run : 11.80s CPU 12.07s WALL ( 1 calls) electrons : 419.94s CPU 429.16s WALL ( 1 calls) Called by init_run: wfcinit : 10.02s CPU 10.13s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 364.37s CPU 371.26s WALL ( 14 calls) sum_band : 51.85s CPU 52.17s WALL ( 14 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.19s CPU 0.19s WALL ( 15 calls) newd : 3.24s CPU 3.26s WALL ( 15 calls) mix_rho : 0.25s CPU 0.26s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.24s CPU 1.25s WALL ( 551 calls) cegterg : 349.82s CPU 356.21s WALL ( 266 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.80s WALL ( 266 calls) addusdens : 0.52s CPU 0.53s WALL ( 14 calls) Called by *egterg: h_psi : 267.19s CPU 269.02s WALL ( 1130 calls) s_psi : 11.96s CPU 12.01s WALL ( 1130 calls) g_psi : 0.35s CPU 0.41s WALL ( 845 calls) cdiaghg : 37.80s CPU 37.78s WALL ( 1111 calls) cegterg:over : 15.93s CPU 16.02s WALL ( 845 calls) cegterg:upda : 13.39s CPU 13.33s WALL ( 845 calls) cegterg:last : 4.76s CPU 4.73s WALL ( 266 calls) cdiaghg:chol : 1.86s CPU 1.66s WALL ( 1111 calls) cdiaghg:inve : 1.10s CPU 1.22s WALL ( 1111 calls) cdiaghg:para : 2.75s CPU 2.76s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 234.37s CPU 236.21s WALL ( 1130 calls) h_psi:vnl : 31.56s CPU 31.56s WALL ( 1130 calls) add_vuspsi : 15.63s CPU 15.62s WALL ( 1130 calls) General routines calbec : 21.49s CPU 21.49s WALL ( 1396 calls) fft : 0.58s CPU 0.55s WALL ( 449 calls) ffts : 0.13s CPU 0.13s WALL ( 116 calls) fftw : 266.04s CPU 268.21s WALL ( 452236 calls) interpolate : 0.29s CPU 0.28s WALL ( 116 calls) Parallel routines fft_scatter : 108.62s CPU 110.17s WALL ( 452801 calls) PWSCF : 7m31.45s CPU 7m45.34s WALL This run was terminated on: 4:33:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=