Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:21 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 72 21 3534 2655 423 Max 87 73 22 3541 2671 427 Sum 3125 2593 759 127401 95883 15347 bravais-lattice index = 14 lattice parameter (alat) = 11.0077 a.u. unit-cell volume = 1293.1082 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.007654 celldm(2)= 1.000515 celldm(3)= 1.173047 celldm(4)= -0.398109 celldm(5)= -0.398429 celldm(6)= -0.001222 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001222 1.000514 0.000000 ) a(3) = ( -0.467376 -0.467572 0.969008 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001222 0.482914 ) b(2) = ( 0.000000 0.999486 0.482278 ) b(3) = ( 0.000000 0.000000 1.031983 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2579959), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5159917), wk = 0.0156250 k( 4) = ( 0.0000000 0.2498715 0.1205696), wk = 0.0312500 k( 5) = ( 0.0000000 0.2498715 0.3785654), wk = 0.0312500 k( 6) = ( 0.0000000 0.2498715 -0.3954221), wk = 0.0312500 k( 7) = ( 0.0000000 0.2498715 -0.1374263), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4997430 -0.2411391), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4997430 0.0168567), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4997430 -0.7571308), wk = 0.0156250 k( 11) = ( 0.2500000 0.0003054 0.1207284), wk = 0.0312500 k( 12) = ( 0.2500000 0.0003054 0.3787243), wk = 0.0312500 k( 13) = ( 0.2500000 0.0003054 -0.3952633), wk = 0.0312500 k( 14) = ( 0.2500000 0.0003054 -0.1372674), wk = 0.0312500 k( 15) = ( 0.2500000 0.2501769 0.2412980), wk = 0.0312500 k( 16) = ( 0.2500000 0.2501769 0.4992938), wk = 0.0312500 k( 17) = ( 0.2500000 0.2501769 -0.2746937), wk = 0.0312500 k( 18) = ( 0.2500000 0.2501769 -0.0166979), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4994376 -0.1204107), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4994376 0.1375852), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4994376 -0.6364024), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4994376 -0.3784065), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2495661 0.0001589), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2495661 0.2581547), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2495661 -0.5158328), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2495661 -0.2578370), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0006109 -0.2414569), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0006109 0.0165390), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0006109 -0.7574486), wk = 0.0156250 k( 30) = ( -0.5000000 0.2492606 -0.1208873), wk = 0.0312500 k( 31) = ( -0.5000000 0.2492606 0.1371085), wk = 0.0312500 k( 32) = ( -0.5000000 0.2492606 -0.6368790), wk = 0.0312500 k( 33) = ( -0.5000000 0.2492606 -0.3788832), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5003539 -0.4825960), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5003539 -0.2246001), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5003539 -0.9985877), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 127401 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 95883 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 676, 62) NL pseudopotentials 1.20 Mb ( 338, 232) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3541) G-vector shells 0.03 Mb ( 3511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 676, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.44 Mb ( 232, 2, 62) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 51.98612, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 63.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 15.9 secs total energy = -318.33880857 Ry Harris-Foulkes estimate = -318.73042564 Ry estimated scf accuracy < 0.55685123 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 27.4 secs total energy = -318.48658302 Ry Harris-Foulkes estimate = -318.75787163 Ry estimated scf accuracy < 0.55451895 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 36.9 secs total energy = -318.60239636 Ry Harris-Foulkes estimate = -318.60359647 Ry estimated scf accuracy < 0.00456283 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-06, avg # of iterations = 6.4 total cpu time spent up to now is 51.5 secs total energy = -318.60408591 Ry Harris-Foulkes estimate = -318.60422598 Ry estimated scf accuracy < 0.00052342 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.3 total cpu time spent up to now is 61.9 secs total energy = -318.60418081 Ry Harris-Foulkes estimate = -318.60419380 Ry estimated scf accuracy < 0.00003867 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 72.7 secs total energy = -318.60419483 Ry Harris-Foulkes estimate = -318.60419274 Ry estimated scf accuracy < 0.00000405 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-09, avg # of iterations = 2.7 total cpu time spent up to now is 83.1 secs total energy = -318.60419810 Ry Harris-Foulkes estimate = -318.60419667 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.3 total cpu time spent up to now is 93.4 secs total energy = -318.60419928 Ry Harris-Foulkes estimate = -318.60419864 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -318.60420030 Ry Harris-Foulkes estimate = -318.60420019 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 115.3 secs total energy = -318.60420049 Ry Harris-Foulkes estimate = -318.60420048 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 126.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11983 PWs) bands (ev): -46.4326 -46.4326 -46.4322 -46.4322 -18.4827 -18.4827 -18.4778 -18.4778 -18.3100 -18.3100 -18.3040 -18.3040 -18.2979 -18.2979 -18.2942 -18.2942 -9.1869 -9.1869 -7.4340 -7.4340 -7.3038 -7.3038 -7.2425 -7.2425 -3.9492 -3.9492 -2.2983 -2.2983 -0.4293 -0.4293 0.0316 0.0316 0.5109 0.5109 0.5176 0.5176 0.9232 0.9232 2.7408 2.7408 2.7851 2.7851 3.0368 3.0368 3.1043 3.1043 3.3668 3.3668 3.4145 3.4145 3.8716 3.8716 6.7834 6.7834 8.6216 8.6216 8.7444 8.7444 8.8226 8.8226 9.5569 9.5569 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 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 0.2580 ( 11994 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4821 -18.4821 -18.4786 -18.4786 -18.3092 -18.3092 -18.3050 -18.3050 -18.2972 -18.2972 -18.2947 -18.2947 -9.0193 -9.0193 -7.9295 -7.9295 -7.2269 -7.2269 -7.1380 -7.1380 -3.6130 -3.6130 -2.4109 -2.4109 -0.2606 -0.2606 -0.0351 -0.0351 0.1034 0.1034 1.1021 1.1021 1.2491 1.2491 2.0071 2.0071 2.7601 2.7601 2.9033 2.9033 3.1098 3.1098 3.2808 3.2808 3.6634 3.6634 3.7492 3.7492 6.8569 6.8569 8.1743 8.1743 8.7213 8.7213 9.1830 9.1830 9.3633 9.3633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5160 ( 12000 PWs) bands (ev): -46.4324 -46.4324 -46.4324 -46.4324 -18.4804 -18.4804 -18.4803 -18.4803 -18.3073 -18.3073 -18.3072 -18.3072 -18.2959 -18.2959 -18.2959 -18.2959 -8.5601 -8.5601 -8.5542 -8.5542 -7.1700 -7.1700 -7.1687 -7.1687 -2.9167 -2.9167 -2.9105 -2.9105 -0.2567 -0.2567 -0.2552 -0.2552 0.8807 0.8807 0.8814 0.8814 1.5807 1.5807 1.5830 1.5830 2.8696 2.8696 2.8741 2.8741 3.1222 3.1222 3.1286 3.1286 3.3732 3.3732 3.3745 3.3745 8.0369 8.0369 8.0494 8.0494 8.7910 8.7910 8.8017 8.8017 9.0020 9.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499 0.1206 ( 11972 PWs) bands (ev): -46.4326 -46.4326 -46.4323 -46.4323 -18.4824 -18.4824 -18.4785 -18.4785 -18.3097 -18.3097 -18.3047 -18.3047 -18.2973 -18.2973 -18.2948 -18.2948 -9.0854 -9.0854 -7.4233 -7.4233 -7.3502 -7.3502 -7.3256 -7.3256 -4.1943 -4.1943 -2.4987 -2.4987 -0.2779 -0.2779 0.0986 0.0986 0.6453 0.6453 1.1081 1.1081 1.5072 1.5072 2.5387 2.5387 2.6012 2.6012 2.8173 2.8173 3.0326 3.0326 3.2375 3.2375 3.6420 3.6420 4.0101 4.0101 6.6305 6.6305 7.9131 7.9131 8.2995 8.2995 8.7712 8.7712 9.1022 9.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499 0.3786 ( 11991 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4814 -18.4814 -18.4795 -18.4795 -18.3088 -18.3088 -18.3059 -18.3059 -18.2963 -18.2963 -18.2957 -18.2957 -8.8784 -8.8784 -7.9830 -7.9830 -7.3552 -7.3552 -7.1284 -7.1284 -3.8491 -3.8491 -2.6194 -2.6194 -0.2325 -0.2325 0.2938 0.2938 0.6363 0.6363 1.0609 1.0609 1.8389 1.8389 2.0579 2.0579 2.5533 2.5533 2.8808 2.8808 3.0249 3.0249 3.2542 3.2542 3.6096 3.6096 3.6368 3.6368 6.9456 6.9456 7.7996 7.7996 8.3889 8.3889 8.6688 8.6688 9.0080 9.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499-0.3954 ( 11979 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4812 -18.4812 -18.4797 -18.4797 -18.3080 -18.3080 -18.3068 -18.3068 -18.2970 -18.2970 -18.2949 -18.2949 -8.5896 -8.5896 -8.4302 -8.4302 -7.2502 -7.2502 -7.1448 -7.1448 -3.2416 -3.2416 -3.1579 -3.1579 -0.2330 -0.2330 0.4370 0.4370 0.7171 0.7171 0.9393 0.9393 1.6394 1.6394 2.0389 2.0389 2.6734 2.6734 2.8204 2.8204 3.1002 3.1002 3.1534 3.1534 3.4937 3.4937 3.6971 3.6971 7.3501 7.3501 7.8162 7.8162 8.0530 8.0530 8.6467 8.6467 9.0434 9.0434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499-0.1374 ( 11988 PWs) bands (ev): -46.4326 -46.4326 -46.4323 -46.4323 -18.4823 -18.4823 -18.4786 -18.4786 -18.3094 -18.3094 -18.3051 -18.3051 -18.2977 -18.2977 -18.2944 -18.2944 -8.9891 -8.9891 -7.8525 -7.8525 -7.2528 -7.2528 -7.1666 -7.1666 -3.8861 -3.8861 -2.7289 -2.7289 -0.1543 -0.1543 0.0165 0.0165 0.5573 0.5573 1.3106 1.3106 1.6974 1.6974 2.0104 2.0104 2.5519 2.5519 2.6632 2.6632 3.1329 3.1329 3.2488 3.2488 3.7757 3.7757 4.0790 4.0790 6.8198 6.8198 7.7144 7.7144 8.2081 8.2081 8.7800 8.7800 9.1536 9.1536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4997-0.2411 ( 11968 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4819 -18.4819 -18.4792 -18.4792 -18.3094 -18.3094 -18.3054 -18.3054 -18.2965 -18.2965 -18.2957 -18.2957 -8.9654 -8.9654 -7.4777 -7.4777 -7.3842 -7.3842 -7.3808 -7.3808 -4.3921 -4.3921 -2.6477 -2.6477 -0.1245 -0.1245 0.1656 0.1656 0.7162 0.7162 1.5203 1.5203 2.1748 2.1748 2.4299 2.4299 2.6436 2.6436 2.6780 2.6780 3.0822 3.0822 3.1298 3.1298 3.8233 3.8233 4.1377 4.1377 6.3381 6.3381 6.8220 6.8220 7.1272 7.1272 8.5196 8.5196 9.0386 9.0386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4997 0.0169 ( 11979 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4818 -18.4818 -18.4794 -18.4794 -18.3089 -18.3089 -18.3060 -18.3060 -18.2972 -18.2972 -18.2950 -18.2950 -8.8409 -8.8409 -7.9133 -7.9133 -7.3925 -7.3925 -7.1470 -7.1470 -4.0770 -4.0770 -2.8848 -2.8848 -0.0870 -0.0870 0.1865 0.1865 0.8763 0.8763 1.4937 1.4937 1.9634 1.9634 2.3515 2.3515 2.5838 2.5838 2.6482 2.6482 3.0339 3.0339 3.1904 3.1904 3.7479 3.7479 4.2955 4.2955 6.1480 6.1480 7.0478 7.0478 7.4811 7.4811 8.3495 8.3495 9.1013 9.1013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4997-0.7571 ( 11990 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4816 -18.4816 -18.4796 -18.4796 -18.3083 -18.3083 -18.3067 -18.3067 -18.2976 -18.2976 -18.2946 -18.2946 -8.4973 -8.4973 -8.4409 -8.4409 -7.2625 -7.2625 -7.1695 -7.1695 -3.5369 -3.5369 -3.3380 -3.3380 -0.1218 -0.1218 0.6128 0.6128 0.7191 0.7191 1.0251 1.0251 1.9453 1.9453 2.4750 2.4750 2.6266 2.6266 2.6912 2.6912 3.0632 3.0632 3.2748 3.2748 3.8685 3.8685 3.9726 3.9726 6.0806 6.0806 7.3543 7.3543 7.6808 7.6808 7.8208 7.8208 8.9598 8.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0003 0.1207 ( 11969 PWs) bands (ev): -46.4326 -46.4326 -46.4323 -46.4323 -18.4824 -18.4824 -18.4785 -18.4785 -18.3097 -18.3097 -18.3047 -18.3047 -18.2973 -18.2973 -18.2948 -18.2948 -9.0853 -9.0853 -7.4235 -7.4235 -7.3507 -7.3507 -7.3242 -7.3242 -4.1973 -4.1973 -2.4991 -2.4991 -0.2782 -0.2782 0.0974 0.0974 0.6514 0.6514 1.1103 1.1103 1.5073 1.5073 2.5373 2.5373 2.6000 2.6000 2.8162 2.8162 3.0349 3.0349 3.2370 3.2370 3.6394 3.6394 4.0138 4.0138 6.6285 6.6285 7.9239 7.9239 8.2981 8.2981 8.7782 8.7782 9.0912 9.0912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0003 0.3787 ( 11992 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4814 -18.4814 -18.4796 -18.4796 -18.3087 -18.3087 -18.3059 -18.3059 -18.2963 -18.2963 -18.2957 -18.2957 -8.8783 -8.8783 -7.9829 -7.9829 -7.3547 -7.3547 -7.1286 -7.1286 -3.8524 -3.8524 -2.6193 -2.6193 -0.2334 -0.2334 0.2946 0.2946 0.6392 0.6392 1.0656 1.0656 1.8388 1.8388 2.0558 2.0558 2.5520 2.5520 2.8796 2.8796 3.0248 3.0248 3.2563 3.2563 3.6077 3.6077 3.6397 3.6397 6.9450 6.9450 7.8097 7.8097 8.3891 8.3891 8.6735 8.6735 8.9927 8.9927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0003-0.3953 ( 11977 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4813 -18.4813 -18.4797 -18.4797 -18.3081 -18.3081 -18.3066 -18.3066 -18.2970 -18.2970 -18.2949 -18.2949 -8.5904 -8.5904 -8.4290 -8.4290 -7.2495 -7.2495 -7.1454 -7.1454 -3.2492 -3.2492 -3.1538 -3.1538 -0.2335 -0.2335 0.4403 0.4403 0.7190 0.7190 0.9407 0.9407 1.6409 1.6409 2.0359 2.0359 2.6714 2.6714 2.8236 2.8236 3.0976 3.0976 3.1532 3.1532 3.4928 3.4928 3.6995 3.6995 7.3584 7.3584 7.8185 7.8185 8.0546 8.0546 8.6476 8.6476 9.0346 9.0346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0003-0.1373 ( 11988 PWs) bands (ev): -46.4326 -46.4326 -46.4323 -46.4323 -18.4824 -18.4824 -18.4785 -18.4785 -18.3094 -18.3094 -18.3051 -18.3051 -18.2977 -18.2977 -18.2944 -18.2944 -8.9891 -8.9891 -7.8523 -7.8523 -7.2525 -7.2525 -7.1666 -7.1666 -3.8883 -3.8883 -2.7302 -2.7302 -0.1546 -0.1546 0.0167 0.0167 0.5619 0.5619 1.3137 1.3137 1.6967 1.6967 2.0086 2.0086 2.5510 2.5510 2.6609 2.6609 3.1359 3.1359 3.2490 3.2490 3.7756 3.7756 4.0793 4.0793 6.8184 6.8184 7.7245 7.7245 8.2094 8.2094 8.7811 8.7811 9.1440 9.1440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502 0.2413 ( 11976 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4819 -18.4819 -18.4793 -18.4793 -18.3095 -18.3095 -18.3054 -18.3054 -18.2965 -18.2965 -18.2958 -18.2958 -8.9758 -8.9758 -7.4681 -7.4681 -7.4313 -7.4313 -7.3069 -7.3069 -4.4503 -4.4503 -2.6922 -2.6922 -0.0850 -0.0850 0.3274 0.3274 1.1388 1.1388 1.4089 1.4089 1.6857 1.6857 2.2371 2.2371 2.5754 2.5754 2.8037 2.8037 3.1002 3.1002 3.2295 3.2295 3.7492 3.7492 4.0174 4.0174 6.4691 6.4691 7.6457 7.6457 7.9983 7.9983 8.2162 8.2162 8.5204 8.5204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502 0.4993 ( 11958 PWs) bands (ev): -46.4324 -46.4324 -46.4324 -46.4324 -18.4807 -18.4807 -18.4804 -18.4804 -18.3083 -18.3083 -18.3066 -18.3066 -18.2969 -18.2969 -18.2951 -18.2951 -8.7626 -8.7626 -8.0384 -8.0384 -7.3898 -7.3898 -7.1262 -7.1262 -4.0988 -4.0988 -2.9032 -2.9032 0.0739 0.0739 0.4531 0.4531 1.0806 1.0806 1.3437 1.3437 1.9791 1.9791 2.0253 2.0253 2.3572 2.3572 2.4626 2.4626 3.4068 3.4068 3.4505 3.4505 3.4789 3.4789 3.9152 3.9152 6.8877 6.8877 7.4316 7.4316 7.8158 7.8158 8.2585 8.2585 8.4661 8.4661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502-0.2747 ( 11992 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4817 -18.4817 -18.4795 -18.4795 -18.3084 -18.3084 -18.3065 -18.3065 -18.2976 -18.2976 -18.2946 -18.2946 -8.5966 -8.5966 -8.3350 -8.3350 -7.2448 -7.2448 -7.1771 -7.1771 -3.4918 -3.4918 -3.4819 -3.4819 0.2369 0.2369 0.4861 0.4861 0.9163 0.9163 0.9678 0.9678 1.7272 1.7272 2.3352 2.3352 2.4252 2.4252 2.7139 2.7139 3.2687 3.2687 3.2970 3.2970 3.6522 3.6522 3.9200 3.9200 7.0911 7.0911 7.3334 7.3334 7.7567 7.7567 8.0107 8.0107 8.7280 8.7280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502-0.0167 ( 11984 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4823 -18.4823 -18.4789 -18.4789 -18.3094 -18.3094 -18.3054 -18.3054 -18.2974 -18.2974 -18.2950 -18.2950 -8.9283 -8.9283 -7.7809 -7.7809 -7.3245 -7.3245 -7.1940 -7.1940 -4.1585 -4.1585 -2.9648 -2.9648 -0.0872 -0.0872 0.5968 0.5968 0.7541 0.7541 1.4216 1.4216 1.8932 1.8932 2.1381 2.1381 2.4035 2.4035 2.6656 2.6656 3.0465 3.0465 3.1292 3.1292 3.8911 3.8911 4.2487 4.2487 6.8859 6.8859 7.5140 7.5140 7.7425 7.7425 8.2234 8.2234 8.6441 8.6442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4994-0.1204 ( 11965 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4816 -18.4816 -18.4798 -18.4798 -18.3092 -18.3092 -18.3059 -18.3059 -18.2971 -18.2971 -18.2953 -18.2953 -8.8948 -8.8948 -7.4655 -7.4655 -7.4536 -7.4536 -7.3242 -7.3242 -4.6658 -4.6658 -2.9591 -2.9591 0.0151 0.0151 0.6705 0.6705 1.2980 1.2980 1.5081 1.5081 2.0023 2.0023 2.3079 2.3079 2.6190 2.6190 2.7260 2.7260 3.2876 3.2876 3.3592 3.3592 3.8856 3.8856 4.4048 4.4048 6.1053 6.1053 6.6475 6.6475 6.9476 6.9476 7.6783 7.6783 8.1340 8.1340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4994 0.1376 ( 11972 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4815 -18.4815 -18.4800 -18.4800 -18.3086 -18.3086 -18.3066 -18.3066 -18.2975 -18.2975 -18.2948 -18.2948 -8.7472 -8.7472 -7.9477 -7.9477 -7.3743 -7.3743 -7.1717 -7.1717 -4.3335 -4.3335 -3.1871 -3.1871 0.1866 0.1866 0.5939 0.5939 1.2750 1.2750 1.5787 1.5787 1.7770 1.7770 2.1808 2.1808 2.5863 2.5863 2.9540 2.9540 3.2556 3.2556 3.5009 3.5009 3.7052 3.7052 4.3477 4.3477 5.9375 5.9375 6.8806 6.8806 7.1959 7.1959 7.5592 7.5592 8.1753 8.1753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4994-0.6364 ( 11971 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4814 -18.4814 -18.4800 -18.4800 -18.3083 -18.3083 -18.3070 -18.3070 -18.2973 -18.2973 -18.2951 -18.2951 -8.4593 -8.4593 -8.3529 -8.3529 -7.2860 -7.2860 -7.2357 -7.2357 -3.7565 -3.7565 -3.6445 -3.6445 0.5414 0.5414 0.6894 0.6894 0.8049 0.8049 1.3080 1.3080 1.7357 1.7357 2.2507 2.2507 2.7810 2.7810 3.0565 3.0565 3.2458 3.2458 3.2907 3.2907 3.7825 3.7825 4.1693 4.1693 5.9528 5.9528 7.0534 7.0534 7.3989 7.3989 7.6468 7.6468 7.9666 7.9666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4994-0.3784 ( 11957 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4816 -18.4816 -18.4797 -18.4797 -18.3090 -18.3090 -18.3061 -18.3061 -18.2965 -18.2965 -18.2959 -18.2959 -8.7907 -8.7907 -7.8126 -7.8126 -7.4260 -7.4260 -7.2118 -7.2118 -4.3570 -4.3570 -3.1394 -3.1394 0.0891 0.0891 0.7697 0.7697 1.1986 1.1986 1.4209 1.4209 1.9214 1.9214 2.1121 2.1121 2.8062 2.8062 3.0271 3.0271 3.1124 3.1124 3.1287 3.1287 3.8229 3.8229 4.3455 4.3455 6.0488 6.0488 6.9381 6.9381 7.2286 7.2286 7.5556 7.5556 8.2564 8.2564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2496 0.0002 ( 11968 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4823 -18.4823 -18.4788 -18.4788 -18.3095 -18.3095 -18.3052 -18.3052 -18.2976 -18.2976 -18.2947 -18.2947 -9.0169 -9.0169 -7.3976 -7.3976 -7.3691 -7.3691 -7.3495 -7.3495 -4.4607 -4.4607 -2.8149 -2.8149 -0.1799 -0.1799 0.6496 0.6496 1.1368 1.1368 1.2047 1.2047 1.6140 1.6140 2.1973 2.1973 2.5985 2.5985 2.7829 2.7829 3.0742 3.0742 3.4494 3.4494 3.7086 3.7086 4.1967 4.1967 6.5307 6.5307 7.5963 7.5963 7.8285 7.8285 7.9865 7.9865 8.4719 8.4719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2496 0.2582 ( 11986 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4818 -18.4818 -18.4794 -18.4794 -18.3090 -18.3090 -18.3059 -18.3059 -18.2972 -18.2972 -18.2950 -18.2950 -8.8651 -8.8651 -7.8812 -7.8812 -7.3311 -7.3311 -7.1930 -7.1930 -4.1315 -4.1315 -2.9531 -2.9531 0.0463 0.0463 0.5737 0.5737 0.7661 0.7661 1.5111 1.5111 1.6762 1.6762 1.9937 1.9937 2.5225 2.5225 2.9960 2.9960 3.1890 3.1890 3.3432 3.3432 3.6157 3.6157 3.8982 3.8982 6.7075 6.7075 7.4853 7.4853 7.6444 7.6444 8.2293 8.2293 8.5129 8.5129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2496-0.5158 ( 11970 PWs) bands (ev): -46.4324 -46.4324 -46.4324 -46.4324 -18.4807 -18.4807 -18.4805 -18.4805 -18.3079 -18.3079 -18.3071 -18.3071 -18.2964 -18.2964 -18.2957 -18.2957 -8.4510 -8.4510 -8.4458 -8.4458 -7.2521 -7.2521 -7.2503 -7.2503 -3.4621 -3.4621 -3.4566 -3.4566 0.4459 0.4459 0.4675 0.4675 0.9212 0.9212 0.9523 0.9523 1.8402 1.8402 1.8559 1.8559 2.8889 2.8889 2.8947 2.8947 3.1218 3.1218 3.1410 3.1410 3.6279 3.6279 3.6366 3.6366 7.2366 7.2366 7.3815 7.3815 7.8497 7.8498 8.1048 8.1048 8.5315 8.5317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2496-0.2578 ( 11984 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4818 -18.4818 -18.4793 -18.4793 -18.3091 -18.3091 -18.3058 -18.3058 -18.2972 -18.2972 -18.2950 -18.2950 -8.8652 -8.8652 -7.8811 -7.8811 -7.3313 -7.3313 -7.1929 -7.1929 -4.1304 -4.1304 -2.9545 -2.9545 0.0473 0.0473 0.5724 0.5724 0.7674 0.7674 1.5083 1.5083 1.6766 1.6766 1.9951 1.9951 2.5200 2.5200 2.9981 2.9981 3.1876 3.1876 3.3454 3.3454 3.6160 3.6160 3.8971 3.8971 6.7060 6.7060 7.4881 7.4881 7.6418 7.6418 8.2288 8.2288 8.5162 8.5162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0006-0.2415 ( 11972 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4818 -18.4818 -18.4793 -18.4793 -18.3093 -18.3093 -18.3055 -18.3055 -18.2965 -18.2965 -18.2958 -18.2958 -8.9651 -8.9651 -7.4776 -7.4776 -7.3825 -7.3825 -7.3813 -7.3813 -4.3976 -4.3976 -2.6481 -2.6481 -0.1256 -0.1256 0.1652 0.1652 0.7237 0.7237 1.5209 1.5209 2.1837 2.1837 2.4244 2.4244 2.6424 2.6424 2.6808 2.6808 3.0767 3.0767 3.1321 3.1321 3.8232 3.8232 4.1435 4.1435 6.3427 6.3427 6.8191 6.8191 7.1270 7.1270 8.5227 8.5227 9.0211 9.0211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0006 0.0165 ( 11980 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4818 -18.4818 -18.4794 -18.4794 -18.3089 -18.3089 -18.3060 -18.3060 -18.2972 -18.2972 -18.2951 -18.2951 -8.8407 -8.8407 -7.9129 -7.9129 -7.3918 -7.3918 -7.1470 -7.1470 -4.0821 -4.0821 -2.8856 -2.8856 -0.0880 -0.0880 0.1880 0.1880 0.8827 0.8827 1.4958 1.4958 1.9630 1.9630 2.3483 2.3483 2.5855 2.5855 2.6475 2.6475 3.0377 3.0377 3.1909 3.1909 3.7466 3.7466 4.2987 4.2987 6.1548 6.1548 7.0446 7.0446 7.4793 7.4793 8.3541 8.3541 9.0820 9.0820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0006-0.7574 ( 11996 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4818 -18.4818 -18.4795 -18.4795 -18.3085 -18.3085 -18.3066 -18.3066 -18.2976 -18.2976 -18.2946 -18.2946 -8.5013 -8.5013 -8.4363 -8.4363 -7.2616 -7.2616 -7.1700 -7.1700 -3.5455 -3.5455 -3.3353 -3.3353 -0.1219 -0.1219 0.6138 0.6138 0.7201 0.7201 1.0314 1.0314 1.9447 1.9447 2.4725 2.4725 2.6304 2.6304 2.6919 2.6919 3.0609 3.0609 3.2755 3.2755 3.8721 3.8721 3.9713 3.9713 6.0865 6.0865 7.3513 7.3513 7.6816 7.6816 7.8269 7.8269 8.9410 8.9410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2493-0.1209 ( 11970 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4816 -18.4816 -18.4798 -18.4798 -18.3092 -18.3092 -18.3060 -18.3060 -18.2971 -18.2971 -18.2953 -18.2953 -8.8947 -8.8947 -7.4668 -7.4668 -7.4520 -7.4520 -7.3238 -7.3238 -4.6684 -4.6684 -2.9591 -2.9591 0.0150 0.0150 0.6693 0.6693 1.2997 1.2997 1.5089 1.5089 2.0048 2.0048 2.3139 2.3139 2.6168 2.6168 2.7224 2.7224 3.2859 3.2859 3.3602 3.3602 3.8871 3.8871 4.4076 4.4076 6.1128 6.1128 6.6438 6.6438 6.9478 6.9478 7.6665 7.6665 8.1376 8.1376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2493 0.1371 ( 11974 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4815 -18.4815 -18.4799 -18.4799 -18.3087 -18.3087 -18.3065 -18.3065 -18.2976 -18.2976 -18.2948 -18.2948 -8.7473 -8.7473 -7.9474 -7.9474 -7.3740 -7.3740 -7.1716 -7.1716 -4.3354 -4.3354 -3.1879 -3.1879 0.1866 0.1866 0.5937 0.5937 1.2750 1.2750 1.5791 1.5791 1.7772 1.7772 2.1849 2.1849 2.5876 2.5876 2.9505 2.9505 3.2576 3.2576 3.5005 3.5005 3.7070 3.7070 4.3482 4.3482 5.9454 5.9454 6.8719 6.8719 7.1975 7.1975 7.5532 7.5532 8.1786 8.1786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2493-0.6369 ( 11970 PWs) bands (ev): -46.4325 -46.4325 -46.4323 -46.4323 -18.4815 -18.4815 -18.4799 -18.4799 -18.3084 -18.3084 -18.3069 -18.3069 -18.2972 -18.2972 -18.2951 -18.2951 -8.4603 -8.4603 -8.3515 -8.3515 -7.2853 -7.2853 -7.2361 -7.2361 -3.7629 -3.7629 -3.6407 -3.6407 0.5390 0.5390 0.6899 0.6899 0.8062 0.8062 1.3112 1.3112 1.7359 1.7359 2.2500 2.2500 2.7828 2.7828 3.0579 3.0579 3.2450 3.2450 3.2912 3.2912 3.7813 3.7813 4.1716 4.1716 5.9603 5.9603 7.0457 7.0457 7.3961 7.3961 7.6431 7.6431 7.9708 7.9708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2493-0.3789 ( 11963 PWs) bands (ev): -46.4325 -46.4325 -46.4324 -46.4324 -18.4816 -18.4816 -18.4798 -18.4798 -18.3090 -18.3090 -18.3062 -18.3062 -18.2965 -18.2965 -18.2959 -18.2959 -8.7905 -8.7905 -7.8125 -7.8125 -7.4256 -7.4256 -7.2118 -7.2118 -4.3599 -4.3599 -3.1389 -3.1389 0.0887 0.0887 0.7673 0.7673 1.2025 1.2025 1.4232 1.4232 1.9227 1.9227 2.1085 2.1085 2.8105 2.8105 3.0289 3.0289 3.1142 3.1142 3.1261 3.1261 3.8208 3.8208 4.3479 4.3479 6.0576 6.0576 6.9334 6.9334 7.2302 7.2302 7.5432 7.5432 8.2574 8.2574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5004-0.4826 ( 11990 PWs) bands (ev): -46.4324 -46.4324 -46.4324 -46.4324 -18.4811 -18.4811 -18.4807 -18.4807 -18.3089 -18.3089 -18.3067 -18.3067 -18.2974 -18.2974 -18.2952 -18.2952 -8.8162 -8.8162 -7.4838 -7.4838 -7.4605 -7.4605 -7.3102 -7.3102 -4.8920 -4.8920 -3.2230 -3.2230 0.1489 0.1489 1.0497 1.0497 1.4484 1.4484 1.7505 1.7505 1.8204 1.8204 2.5788 2.5788 2.6411 2.6411 2.9764 2.9764 3.4488 3.4488 3.5276 3.5276 4.0753 4.0753 4.8768 4.8768 5.7748 5.7748 6.0278 6.0278 6.5906 6.5906 6.8103 6.8103 7.0397 7.0397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5004-0.2246 ( 11976 PWs) bands (ev): -46.4324 -46.4324 -46.4324 -46.4324 -18.4810 -18.4810 -18.4807 -18.4807 -18.3087 -18.3087 -18.3068 -18.3068 -18.2973 -18.2973 -18.2953 -18.2953 -8.6895 -8.6895 -7.8528 -7.8528 -7.4195 -7.4195 -7.2276 -7.2276 -4.5689 -4.5689 -3.3934 -3.3934 0.1554 0.1554 1.1508 1.1508 1.3733 1.3733 1.6634 1.6634 1.9429 1.9429 2.1877 2.1877 2.8472 2.8472 3.0716 3.0716 3.4448 3.4448 3.5493 3.5493 3.8960 3.8960 4.6110 4.6110 5.7979 5.7979 5.9420 5.9420 6.8361 6.8361 7.0265 7.0265 7.2250 7.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5004-0.9986 ( 11984 PWs) bands (ev): -46.4324 -46.4324 -46.4324 -46.4324 -18.4809 -18.4809 -18.4808 -18.4808 -18.3079 -18.3079 -18.3077 -18.3077 -18.2963 -18.2963 -18.2963 -18.2963 -8.3412 -8.3412 -8.3373 -8.3373 -7.3089 -7.3089 -7.3087 -7.3087 -3.9229 -3.9229 -3.9182 -3.9182 0.7982 0.7982 0.7985 0.7985 1.2495 1.2495 1.2516 1.2516 1.9797 1.9797 1.9855 1.9855 3.1698 3.1698 3.1705 3.1705 3.3685 3.3685 3.3714 3.3714 4.2311 4.2311 4.2313 4.2313 5.8429 5.8429 5.8520 5.8520 7.2080 7.2080 7.2085 7.2085 7.6211 7.6214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2057 ev ! total energy = -318.60420061 Ry Harris-Foulkes estimate = -318.60420061 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.03748344 Ry hartree contribution = 105.18927958 Ry xc contribution = -74.57897789 Ry ewald contribution = -178.17701887 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaSbS2.save init_run : 3.47s CPU 3.60s WALL ( 1 calls) electrons : 118.35s CPU 120.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.92s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 99.81s CPU 100.72s WALL ( 11 calls) sum_band : 16.62s CPU 17.31s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 1.82s CPU 2.53s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.60s WALL ( 828 calls) cegterg : 91.46s CPU 92.21s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.69s CPU 2.68s WALL ( 396 calls) addusdens : 1.08s CPU 1.66s WALL ( 11 calls) Called by *egterg: h_psi : 64.97s CPU 65.75s WALL ( 1695 calls) s_psi : 4.96s CPU 4.93s WALL ( 1695 calls) g_psi : 0.23s CPU 0.18s WALL ( 1263 calls) cdiaghg : 11.78s CPU 12.09s WALL ( 1659 calls) cegterg:over : 3.72s CPU 3.73s WALL ( 1263 calls) cegterg:upda : 3.54s CPU 3.50s WALL ( 1263 calls) cegterg:last : 1.10s CPU 1.11s WALL ( 396 calls) cdiaghg:chol : 0.59s CPU 0.71s WALL ( 1659 calls) cdiaghg:inve : 0.48s CPU 0.46s WALL ( 1659 calls) cdiaghg:para : 0.72s CPU 0.76s WALL ( 3318 calls) Called by h_psi: h_psi:vloc : 54.66s CPU 55.42s WALL ( 1695 calls) h_psi:vnl : 9.98s CPU 10.03s WALL ( 1695 calls) add_vuspsi : 5.22s CPU 5.28s WALL ( 1695 calls) General routines calbec : 6.37s CPU 6.38s WALL ( 2091 calls) fft : 0.24s CPU 0.24s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 60.78s CPU 61.34s WALL ( 324596 calls) interpolate : 0.08s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 21.42s CPU 21.54s WALL ( 325044 calls) PWSCF : 2m 7.91s CPU 2m13.04s WALL This run was terminated on: 20:56:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=