Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 89 23 7970 7970 1095 Max 90 90 24 7978 7978 1104 Sum 6415 6415 1713 574117 574117 79131 bravais-lattice index = 14 lattice parameter (alat) = 12.2963 a.u. unit-cell volume = 5941.0192 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.296258 celldm(2)= 1.666631 celldm(3)= 1.952912 celldm(4)= 0.189952 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.666631 0.000000 ) a(3) = ( 0.000000 0.370960 1.917355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.600013 -0.116087 ) b(3) = ( 0.000000 0.000000 0.521552 ) PseudoPot. # 1 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1738506), wk = 0.0555556 k( 3) = ( 0.0000000 0.2000043 -0.0386958), wk = 0.0555556 k( 4) = ( 0.0000000 0.2000043 0.1351548), wk = 0.0555556 k( 5) = ( 0.0000000 0.2000043 -0.2125464), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1738506), wk = 0.1111111 k( 8) = ( 0.2500000 0.2000043 -0.0386958), wk = 0.1111111 k( 9) = ( 0.2500000 0.2000043 0.1351548), wk = 0.1111111 k( 10) = ( 0.2500000 0.2000043 -0.2125464), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1738506), wk = 0.0555556 k( 13) = ( -0.5000000 0.2000043 -0.0386958), wk = 0.0555556 k( 14) = ( -0.5000000 0.2000043 0.1351548), wk = 0.0555556 k( 15) = ( -0.5000000 0.2000043 -0.2125464), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 574117 G-vectors FFT dimensions: ( 72, 120, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.34 Mb ( 2034, 172) NL pseudopotentials 15.77 Mb ( 1017, 1016) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7972) G-vector shells 0.06 Mb ( 7957) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.35 Mb ( 2034, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 5.33 Mb ( 1016, 2, 172) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 143.53370, renormalised to 144.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 25.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 110.4 secs total energy = -602.50319835 Ry Harris-Foulkes estimate = -604.16067925 Ry estimated scf accuracy < 2.19845683 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.5 total cpu time spent up to now is 204.6 secs total energy = -601.90463862 Ry Harris-Foulkes estimate = -604.03246116 Ry estimated scf accuracy < 5.10499030 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.7 total cpu time spent up to now is 288.6 secs total energy = -603.07837722 Ry Harris-Foulkes estimate = -603.75566038 Ry estimated scf accuracy < 2.35528480 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 351.7 secs total energy = -603.35485780 Ry Harris-Foulkes estimate = -603.41706059 Ry estimated scf accuracy < 0.19595931 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 6.5 total cpu time spent up to now is 425.5 secs total energy = -603.37350926 Ry Harris-Foulkes estimate = -603.38702352 Ry estimated scf accuracy < 0.05596277 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 6.8 total cpu time spent up to now is 495.0 secs total energy = -603.37450421 Ry Harris-Foulkes estimate = -603.37956421 Ry estimated scf accuracy < 0.02096032 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 4.1 total cpu time spent up to now is 558.4 secs total energy = -603.37545494 Ry Harris-Foulkes estimate = -603.37696070 Ry estimated scf accuracy < 0.00434494 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 8.1 total cpu time spent up to now is 645.7 secs total energy = -603.37644211 Ry Harris-Foulkes estimate = -603.37670690 Ry estimated scf accuracy < 0.00079081 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-07, avg # of iterations = 3.1 total cpu time spent up to now is 742.9 secs total energy = -603.37653646 Ry Harris-Foulkes estimate = -603.37662635 Ry estimated scf accuracy < 0.00024584 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 801.6 secs total energy = -603.37655807 Ry Harris-Foulkes estimate = -603.37657330 Ry estimated scf accuracy < 0.00004080 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 3.7 total cpu time spent up to now is 946.7 secs total energy = -603.37656772 Ry Harris-Foulkes estimate = -603.37656915 Ry estimated scf accuracy < 0.00000390 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1028.7 secs total energy = -603.37656950 Ry Harris-Foulkes estimate = -603.37656976 Ry estimated scf accuracy < 0.00000067 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1098.4 secs total energy = -603.37656969 Ry Harris-Foulkes estimate = -603.37656973 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1163.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 71713 PWs) bands (ev): -15.9370 -15.9370 -15.9240 -15.9240 -15.7399 -15.7399 -15.6909 -15.6909 -15.6502 -15.6502 -15.5919 -15.5919 -15.5329 -15.5329 -15.4758 -15.4758 -15.4334 -15.4334 -15.4117 -15.4117 -15.3493 -15.3493 -15.2151 -15.2151 -4.8321 -4.8321 -4.8278 -4.8278 -4.6400 -4.6400 -4.5982 -4.5982 -4.5673 -4.5673 -4.5500 -4.5500 -4.4846 -4.4846 -4.4218 -4.4218 -4.3760 -4.3760 -4.3337 -4.3337 -4.2496 -4.2496 -3.9842 -3.9842 -3.4984 -3.4984 -3.4891 -3.4891 -3.4490 -3.4490 -3.3473 -3.3473 -3.3392 -3.3392 -3.3127 -3.3127 -3.2688 -3.2688 -3.2182 -3.2182 -3.2038 -3.2038 -3.1237 -3.1237 -3.1087 -3.1087 -3.0605 -3.0605 -3.0414 -3.0414 -2.9978 -2.9978 -2.9597 -2.9597 -2.7257 -2.7257 -2.7066 -2.7066 -2.7024 -2.7024 -2.6238 -2.6238 -2.5643 -2.5643 -2.5177 -2.5177 -2.5158 -2.5158 -2.4377 -2.4377 -2.3938 -2.3938 -2.2625 -2.2625 -2.0376 -2.0376 -1.8048 -1.8048 -1.7075 -1.7075 -1.6946 -1.6946 -1.5997 -1.5997 1.9713 1.9713 2.0219 2.0219 3.9455 3.9455 3.9808 3.9808 4.2018 4.2018 4.2715 4.2715 4.5959 4.5959 4.6648 4.6648 4.9337 4.9337 5.0378 5.0378 5.1167 5.1167 5.1249 5.1249 5.3000 5.3000 5.3392 5.3392 5.3857 5.3857 5.5519 5.5519 5.6956 5.6956 5.7084 5.7084 6.6301 6.6301 7.0279 7.0279 7.2594 7.2594 7.3051 7.3051 7.3246 7.3246 7.4301 7.4301 7.5795 7.5795 7.8239 7.8239 7.8889 7.8889 7.9089 7.9089 8.0805 8.0805 8.2520 8.2520 8.3228 8.3228 8.4352 8.4352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1739 ( 71790 PWs) bands (ev): -15.9356 -15.9356 -15.9253 -15.9253 -15.7398 -15.7398 -15.6919 -15.6919 -15.6490 -15.6490 -15.5931 -15.5931 -15.5322 -15.5322 -15.4755 -15.4755 -15.4335 -15.4335 -15.4123 -15.4123 -15.3489 -15.3489 -15.2151 -15.2151 -4.8306 -4.8306 -4.8279 -4.8279 -4.6470 -4.6470 -4.6251 -4.6251 -4.5789 -4.5789 -4.5261 -4.5261 -4.4790 -4.4790 -4.4272 -4.4272 -4.3770 -4.3770 -4.3371 -4.3371 -4.1975 -4.1975 -4.0167 -4.0167 -3.4992 -3.4992 -3.4743 -3.4743 -3.4257 -3.4257 -3.3742 -3.3742 -3.3488 -3.3488 -3.3140 -3.3140 -3.2511 -3.2511 -3.2276 -3.2276 -3.2138 -3.2138 -3.1549 -3.1549 -3.0782 -3.0782 -3.0464 -3.0464 -3.0121 -3.0121 -2.9837 -2.9837 -2.9218 -2.9218 -2.7665 -2.7665 -2.7432 -2.7432 -2.7224 -2.7224 -2.6647 -2.6647 -2.5708 -2.5708 -2.5571 -2.5571 -2.5055 -2.5055 -2.4018 -2.4018 -2.2986 -2.2986 -2.2516 -2.2516 -2.0855 -2.0855 -1.7862 -1.7862 -1.7218 -1.7218 -1.6924 -1.6924 -1.6292 -1.6292 1.9918 1.9918 2.0715 2.0715 3.9313 3.9313 4.0160 4.0160 4.2251 4.2251 4.2553 4.2553 4.6144 4.6144 4.6484 4.6484 4.8653 4.8653 5.0400 5.0400 5.0870 5.0870 5.1407 5.1407 5.1762 5.1762 5.2768 5.2768 5.3433 5.3433 5.4963 5.4963 5.5760 5.5760 5.6763 5.6763 6.9215 6.9215 7.1743 7.1743 7.3111 7.3111 7.3691 7.3691 7.3832 7.3832 7.5301 7.5301 7.7604 7.7604 7.8705 7.8705 7.9080 7.9080 7.9702 7.9702 8.1829 8.1830 8.2288 8.2288 8.3087 8.3087 8.3788 8.3788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0387 ( 71856 PWs) bands (ev): -15.9340 -15.9340 -15.9259 -15.9259 -15.7407 -15.7407 -15.6924 -15.6924 -15.6496 -15.6496 -15.5939 -15.5939 -15.5297 -15.5297 -15.4828 -15.4828 -15.4245 -15.4245 -15.4133 -15.4133 -15.3494 -15.3494 -15.2159 -15.2159 -4.8343 -4.8343 -4.8278 -4.8278 -4.6782 -4.6782 -4.5845 -4.5845 -4.5558 -4.5558 -4.5358 -4.5358 -4.4755 -4.4755 -4.4435 -4.4435 -4.3889 -4.3889 -4.2565 -4.2565 -4.2462 -4.2462 -4.0403 -4.0403 -3.5061 -3.5061 -3.4981 -3.4981 -3.4593 -3.4593 -3.3722 -3.3722 -3.3303 -3.3303 -3.2958 -3.2958 -3.2593 -3.2593 -3.1994 -3.1994 -3.1893 -3.1893 -3.1483 -3.1483 -3.0932 -3.0932 -3.0647 -3.0647 -3.0190 -3.0190 -2.9766 -2.9766 -2.9473 -2.9473 -2.8426 -2.8426 -2.7601 -2.7601 -2.6819 -2.6819 -2.6265 -2.6265 -2.5569 -2.5569 -2.5445 -2.5445 -2.4977 -2.4977 -2.3954 -2.3954 -2.3066 -2.3066 -2.2239 -2.2239 -2.0546 -2.0546 -1.8090 -1.8090 -1.7449 -1.7449 -1.7044 -1.7044 -1.6150 -1.6150 1.9832 1.9832 2.0726 2.0726 3.9658 3.9658 3.9822 3.9822 4.2037 4.2037 4.2403 4.2403 4.5896 4.5896 4.6430 4.6430 4.9446 4.9446 5.0304 5.0304 5.0935 5.0935 5.1287 5.1287 5.1733 5.1733 5.3097 5.3097 5.3583 5.3583 5.5176 5.5176 5.6802 5.6802 5.8033 5.8033 6.9755 6.9755 7.0475 7.0475 7.1776 7.1776 7.2260 7.2260 7.3892 7.3892 7.5446 7.5446 7.6054 7.6054 7.6550 7.6550 7.8209 7.8209 7.9347 7.9347 8.0606 8.0606 8.1019 8.1019 8.1423 8.1423 8.2418 8.2418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1352 ( 71835 PWs) bands (ev): -15.9339 -15.9339 -15.9257 -15.9257 -15.7406 -15.7406 -15.6934 -15.6934 -15.6489 -15.6489 -15.5936 -15.5936 -15.5305 -15.5305 -15.4827 -15.4827 -15.4240 -15.4240 -15.4133 -15.4133 -15.3494 -15.3494 -15.2160 -15.2160 -4.8383 -4.8383 -4.8236 -4.8236 -4.6805 -4.6805 -4.6045 -4.6045 -4.5825 -4.5825 -4.5206 -4.5206 -4.4723 -4.4723 -4.4077 -4.4077 -4.3930 -4.3930 -4.2666 -4.2666 -4.2214 -4.2214 -4.0627 -4.0627 -3.4931 -3.4931 -3.4814 -3.4814 -3.4433 -3.4433 -3.4065 -3.4065 -3.3463 -3.3463 -3.3108 -3.3108 -3.2419 -3.2419 -3.2049 -3.2049 -3.1733 -3.1733 -3.1497 -3.1497 -3.0962 -3.0962 -3.0627 -3.0627 -2.9859 -2.9859 -2.9597 -2.9597 -2.9347 -2.9347 -2.8469 -2.8469 -2.7711 -2.7711 -2.7193 -2.7193 -2.6212 -2.6212 -2.5778 -2.5778 -2.5512 -2.5512 -2.5007 -2.5007 -2.4033 -2.4033 -2.2991 -2.2991 -2.1811 -2.1811 -2.0666 -2.0666 -1.8043 -1.8043 -1.7701 -1.7701 -1.6813 -1.6813 -1.6448 -1.6448 2.0370 2.0370 2.0767 2.0767 3.9336 3.9336 4.0294 4.0294 4.2004 4.2004 4.2405 4.2405 4.6069 4.6069 4.6386 4.6386 4.8757 4.8757 5.0326 5.0326 5.0883 5.0883 5.1123 5.1123 5.1942 5.1942 5.2835 5.2835 5.3085 5.3085 5.3953 5.3953 5.6303 5.6303 5.7118 5.7118 6.9618 6.9618 7.1018 7.1018 7.2675 7.2675 7.3755 7.3755 7.3951 7.3951 7.6558 7.6558 7.7651 7.7651 7.9081 7.9081 7.9652 7.9652 7.9849 7.9849 8.0052 8.0052 8.1468 8.1468 8.2015 8.2015 8.2055 8.2055 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.2125 ( 71801 PWs) bands (ev): -15.9331 -15.9331 -15.9266 -15.9266 -15.7405 -15.7405 -15.6936 -15.6936 -15.6485 -15.6485 -15.5944 -15.5944 -15.5295 -15.5295 -15.4828 -15.4828 -15.4244 -15.4244 -15.4134 -15.4134 -15.3492 -15.3492 -15.2160 -15.2160 -4.8359 -4.8359 -4.8248 -4.8248 -4.6801 -4.6801 -4.6059 -4.6059 -4.5837 -4.5837 -4.5240 -4.5240 -4.4682 -4.4682 -4.4175 -4.4175 -4.3952 -4.3952 -4.2577 -4.2577 -4.2030 -4.2030 -4.0771 -4.0771 -3.4946 -3.4946 -3.4823 -3.4823 -3.4581 -3.4581 -3.3867 -3.3867 -3.3425 -3.3425 -3.2971 -3.2971 -3.2605 -3.2605 -3.2047 -3.2047 -3.1810 -3.1810 -3.1353 -3.1353 -3.1030 -3.1030 -3.0740 -3.0740 -2.9908 -2.9908 -2.9492 -2.9492 -2.9030 -2.9030 -2.8486 -2.8486 -2.8206 -2.8206 -2.6999 -2.6999 -2.6329 -2.6329 -2.5722 -2.5722 -2.5427 -2.5427 -2.5104 -2.5104 -2.4016 -2.4016 -2.2925 -2.2925 -2.1531 -2.1531 -2.0848 -2.0848 -1.8256 -1.8256 -1.7348 -1.7348 -1.7184 -1.7184 -1.6295 -1.6295 2.0114 2.0114 2.1095 2.1095 3.9419 3.9419 3.9966 3.9966 4.2013 4.2013 4.2655 4.2655 4.6036 4.6036 4.6377 4.6377 4.8841 4.8841 5.0378 5.0378 5.0631 5.0631 5.1177 5.1177 5.1970 5.1970 5.2616 5.2616 5.2899 5.2899 5.4127 5.4127 5.6218 5.6218 5.7237 5.7237 7.0284 7.0284 7.2154 7.2154 7.2668 7.2668 7.3047 7.3047 7.3739 7.3739 7.4697 7.4697 7.6672 7.6672 7.9108 7.9108 8.0347 8.0347 8.0609 8.0609 8.0908 8.0908 8.1758 8.1758 8.2671 8.2671 8.2909 8.2909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 71785 PWs) bands (ev): -15.9285 -15.9285 -15.9199 -15.9199 -15.7376 -15.7376 -15.7023 -15.7023 -15.6355 -15.6355 -15.5895 -15.5895 -15.5068 -15.5068 -15.4808 -15.4808 -15.4390 -15.4390 -15.3921 -15.3921 -15.3767 -15.3767 -15.2465 -15.2465 -4.8445 -4.8445 -4.8161 -4.8161 -4.6642 -4.6642 -4.6132 -4.6132 -4.5854 -4.5854 -4.5367 -4.5367 -4.4802 -4.4802 -4.4446 -4.4446 -4.4112 -4.4112 -4.3378 -4.3378 -4.2502 -4.2502 -4.1009 -4.1009 -3.5329 -3.5329 -3.4865 -3.4865 -3.4585 -3.4585 -3.4084 -3.4084 -3.3412 -3.3412 -3.3038 -3.3038 -3.2742 -3.2742 -3.2374 -3.2374 -3.2021 -3.2021 -3.1144 -3.1144 -3.0852 -3.0852 -3.0377 -3.0377 -2.9777 -2.9777 -2.9400 -2.9400 -2.8710 -2.8710 -2.7752 -2.7752 -2.7542 -2.7542 -2.7035 -2.7035 -2.6687 -2.6687 -2.5820 -2.5820 -2.5072 -2.5072 -2.4540 -2.4540 -2.4191 -2.4191 -2.2997 -2.2997 -2.1103 -2.1103 -2.0715 -2.0715 -1.7686 -1.7686 -1.7076 -1.7076 -1.6636 -1.6636 -1.6159 -1.6159 2.0220 2.0220 2.0514 2.0514 4.0631 4.0631 4.0816 4.0816 4.2755 4.2755 4.3126 4.3126 4.3767 4.3767 4.5984 4.5984 4.9090 4.9090 5.0169 5.0169 5.1012 5.1012 5.2269 5.2269 5.2913 5.2913 5.3373 5.3373 5.5141 5.5141 5.5433 5.5433 5.5892 5.5892 5.6702 5.6702 6.7802 6.7802 7.0793 7.0793 7.1989 7.1989 7.4466 7.4466 7.4709 7.4709 7.5176 7.5176 7.7184 7.7184 7.8052 7.8052 7.9251 7.9251 7.9663 7.9663 8.0038 8.0038 8.2401 8.2401 8.3494 8.3494 8.3813 8.3813 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1739 ( 71780 PWs) bands (ev): -15.9276 -15.9276 -15.9208 -15.9208 -15.7374 -15.7374 -15.7023 -15.7023 -15.6356 -15.6356 -15.5905 -15.5905 -15.5061 -15.5061 -15.4805 -15.4805 -15.4392 -15.4392 -15.3929 -15.3929 -15.3759 -15.3759 -15.2465 -15.2465 -4.8436 -4.8436 -4.8188 -4.8188 -4.6706 -4.6706 -4.6337 -4.6337 -4.5857 -4.5857 -4.5304 -4.5304 -4.4796 -4.4796 -4.4359 -4.4359 -4.4126 -4.4126 -4.3135 -4.3135 -4.2471 -4.2471 -4.1156 -4.1156 -3.5301 -3.5301 -3.5003 -3.5003 -3.4333 -3.4333 -3.4033 -3.4033 -3.3467 -3.3467 -3.3163 -3.3163 -3.2682 -3.2682 -3.2315 -3.2315 -3.1797 -3.1797 -3.1213 -3.1213 -3.0815 -3.0815 -3.0335 -3.0335 -2.9888 -2.9888 -2.9298 -2.9298 -2.8698 -2.8698 -2.7922 -2.7922 -2.7538 -2.7538 -2.7010 -2.7010 -2.6637 -2.6637 -2.5920 -2.5920 -2.5440 -2.5440 -2.4727 -2.4727 -2.3948 -2.3948 -2.3022 -2.3022 -2.0875 -2.0875 -2.0587 -2.0587 -1.7771 -1.7771 -1.7026 -1.7026 -1.6717 -1.6717 -1.6337 -1.6337 2.0475 2.0475 2.0869 2.0869 4.0615 4.0615 4.1185 4.1185 4.2643 4.2643 4.3230 4.3230 4.3774 4.3774 4.4965 4.4965 4.9393 4.9393 5.0309 5.0309 5.0724 5.0724 5.1732 5.1732 5.2574 5.2574 5.3231 5.3231 5.4635 5.4635 5.4913 5.4913 5.5492 5.5492 5.6335 5.6335 6.8548 6.8548 7.0784 7.0784 7.2656 7.2656 7.4369 7.4369 7.5401 7.5401 7.6606 7.6606 7.7051 7.7051 7.8646 7.8646 7.9593 7.9593 8.0610 8.0610 8.2328 8.2328 8.3421 8.3421 8.4303 8.4303 8.4951 8.4951 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2000-0.0387 ( 71793 PWs) bands (ev): -15.9263 -15.9263 -15.9211 -15.9211 -15.7384 -15.7384 -15.7032 -15.7032 -15.6350 -15.6350 -15.5911 -15.5911 -15.5048 -15.5048 -15.4834 -15.4834 -15.4379 -15.4379 -15.3903 -15.3903 -15.3767 -15.3767 -15.2472 -15.2472 -4.8503 -4.8503 -4.8174 -4.8174 -4.6831 -4.6831 -4.5947 -4.5947 -4.5719 -4.5719 -4.5390 -4.5390 -4.4830 -4.4830 -4.4438 -4.4438 -4.3895 -4.3895 -4.3280 -4.3280 -4.2527 -4.2527 -4.1320 -4.1320 -3.5407 -3.5407 -3.5123 -3.5123 -3.4538 -3.4538 -3.4041 -3.4041 -3.3401 -3.3401 -3.2967 -3.2967 -3.2722 -3.2722 -3.2483 -3.2483 -3.1912 -3.1912 -3.1150 -3.1150 -3.0831 -3.0831 -3.0079 -3.0079 -2.9792 -2.9792 -2.9229 -2.9229 -2.8830 -2.8830 -2.8102 -2.8102 -2.7395 -2.7395 -2.6939 -2.6939 -2.6718 -2.6718 -2.5793 -2.5793 -2.5216 -2.5216 -2.4703 -2.4703 -2.4165 -2.4165 -2.2990 -2.2990 -2.0879 -2.0879 -2.0396 -2.0396 -1.7700 -1.7700 -1.7235 -1.7235 -1.6888 -1.6888 -1.6185 -1.6185 2.0485 2.0485 2.0798 2.0798 4.0676 4.0676 4.0864 4.0864 4.2752 4.2752 4.3069 4.3069 4.3752 4.3752 4.4961 4.4961 4.9321 4.9321 5.0038 5.0038 5.1278 5.1278 5.1686 5.1686 5.2387 5.2387 5.3614 5.3614 5.5076 5.5076 5.5761 5.5761 5.6315 5.6315 5.6951 5.6951 6.8659 6.8659 7.0706 7.0706 7.1358 7.1358 7.3064 7.3064 7.5851 7.5851 7.6018 7.6018 7.6726 7.6726 7.8261 7.8261 7.8918 7.8918 8.0248 8.0248 8.1535 8.1535 8.2030 8.2030 8.2186 8.2186 8.3815 8.3815 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.9734 -2.9408 -2.9408 -2.8747 -2.8747 -2.8048 -2.8048 -2.7563 -2.7563 -2.6929 -2.6929 -2.6657 -2.6657 -2.5964 -2.5964 -2.5304 -2.5304 -2.4870 -2.4870 -2.4076 -2.4076 -2.3011 -2.3011 -2.0743 -2.0743 -2.0423 -2.0423 -1.7724 -1.7724 -1.7331 -1.7331 -1.6822 -1.6822 -1.6265 -1.6265 2.0810 2.0810 2.0998 2.0998 4.0404 4.0404 4.1003 4.1003 4.2586 4.2586 4.3023 4.3023 4.4275 4.4275 4.5309 4.5309 4.8584 4.8584 4.9342 4.9342 5.1144 5.1144 5.1623 5.1623 5.2567 5.2567 5.3253 5.3253 5.4581 5.4581 5.5101 5.5101 5.5923 5.5923 5.6597 5.6597 6.9614 6.9614 7.0323 7.0323 7.1864 7.1864 7.3352 7.3352 7.5943 7.5943 7.7039 7.7039 7.7718 7.7718 7.9504 7.9504 8.0456 8.0456 8.1034 8.1034 8.1684 8.1684 8.2638 8.2638 8.3279 8.3279 8.4476 8.4476 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 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(ev): -15.9257 -15.9257 -15.9216 -15.9216 -15.7381 -15.7381 -15.7033 -15.7033 -15.6354 -15.6354 -15.5916 -15.5916 -15.5042 -15.5042 -15.4836 -15.4836 -15.4375 -15.4375 -15.3908 -15.3908 -15.3761 -15.3761 -15.2472 -15.2472 -4.8494 -4.8494 -4.8194 -4.8194 -4.6866 -4.6866 -4.6179 -4.6179 -4.5846 -4.5846 -4.5243 -4.5243 -4.4754 -4.4754 -4.4330 -4.4330 -4.3886 -4.3886 -4.3101 -4.3101 -4.2541 -4.2541 -4.1458 -4.1458 -3.5344 -3.5344 -3.5082 -3.5082 -3.4532 -3.4532 -3.4029 -3.4029 -3.3511 -3.3511 -3.3000 -3.3000 -3.2638 -3.2638 -3.2262 -3.2262 -3.1858 -3.1858 -3.1268 -3.1268 -3.0610 -3.0610 -3.0153 -3.0153 -2.9826 -2.9826 -2.9169 -2.9169 -2.8894 -2.8894 -2.8114 -2.8114 -2.7565 -2.7565 -2.6825 -2.6825 -2.6557 -2.6557 -2.6089 -2.6089 -2.5342 -2.5342 -2.4881 -2.4881 -2.4047 -2.4047 -2.3018 -2.3018 -2.0710 -2.0710 -2.0367 -2.0367 -1.7720 -1.7720 -1.7175 -1.7175 -1.7022 -1.7022 -1.6273 -1.6273 2.0716 2.0716 2.1134 2.1134 4.0567 4.0567 4.0843 4.0843 4.2600 4.2600 4.3091 4.3091 4.4287 4.4287 4.4923 4.4923 4.8369 4.8369 4.9830 4.9830 5.1034 5.1034 5.1818 5.1818 5.2628 5.2628 5.3390 5.3390 5.4490 5.4490 5.5126 5.5126 5.5867 5.5867 5.6488 5.6488 6.8564 6.8564 7.0891 7.0891 7.1841 7.1841 7.3588 7.3588 7.5058 7.5058 7.7223 7.7223 7.8232 7.8232 7.8905 7.8905 8.0727 8.0727 8.1580 8.1580 8.2256 8.2256 8.3017 8.3017 8.3712 8.3712 8.4154 8.4155 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 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-2.3278 -2.3278 -2.0416 -2.0416 -2.0390 -2.0390 -1.7271 -1.7271 -1.7269 -1.7269 -1.6396 -1.6396 -1.6395 -1.6395 2.1028 2.1028 2.1043 2.1043 4.1841 4.1841 4.2216 4.2216 4.2478 4.2478 4.2485 4.2485 4.4260 4.4260 4.4724 4.4724 4.9939 4.9939 5.0427 5.0427 5.1652 5.1652 5.1806 5.1806 5.2644 5.2644 5.2851 5.2851 5.4359 5.4359 5.4401 5.4401 5.5731 5.5731 5.5808 5.5808 6.8353 6.8353 6.8435 6.8435 7.4205 7.4205 7.4234 7.4234 7.7454 7.7454 7.7498 7.7498 7.8636 7.8636 7.8746 7.8746 8.1778 8.1778 8.1900 8.1900 8.3470 8.3470 8.3475 8.3475 8.4542 8.4542 8.4623 8.4623 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 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6.9289 7.3602 7.3602 7.3636 7.3636 7.7786 7.7786 7.7892 7.7892 7.8548 7.8548 7.8659 7.8659 8.0228 8.0228 8.0328 8.0328 8.1801 8.1801 8.1828 8.1828 8.3530 8.3531 8.3624 8.3624 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2000 0.1352 ( 71752 PWs) bands (ev): -15.9172 -15.9172 -15.9172 -15.9172 -15.7250 -15.7250 -15.7250 -15.7250 -15.6053 -15.6053 -15.6053 -15.6053 -15.4695 -15.4695 -15.4695 -15.4695 -15.4413 -15.4413 -15.4413 -15.4413 -15.3209 -15.3209 -15.3209 -15.3209 -4.8400 -4.8400 -4.8390 -4.8390 -4.6623 -4.6623 -4.6610 -4.6610 -4.5494 -4.5494 -4.5396 -4.5396 -4.4740 -4.4740 -4.4533 -4.4533 -4.3773 -4.3773 -4.3687 -4.3687 -4.2712 -4.2712 -4.2668 -4.2668 -3.5369 -3.5369 -3.5319 -3.5319 -3.4633 -3.4633 -3.4460 -3.4460 -3.3243 -3.3243 -3.3203 -3.3203 -3.2611 -3.2611 -3.2241 -3.2241 -3.1667 -3.1667 -3.1588 -3.1588 -3.0886 -3.0886 -3.0232 -3.0232 -2.9368 -2.9368 -2.8963 -2.8963 -2.8619 -2.8619 -2.8099 -2.8099 -2.7100 -2.7100 -2.6894 -2.6894 -2.5847 -2.5847 -2.5556 -2.5556 -2.4985 -2.4985 -2.4829 -2.4829 -2.3325 -2.3325 -2.3306 -2.3306 -2.0303 -2.0303 -2.0296 -2.0296 -1.7293 -1.7293 -1.7265 -1.7265 -1.6510 -1.6510 -1.6498 -1.6498 2.1184 2.1184 2.1246 2.1246 4.1350 4.1350 4.1585 4.1585 4.2663 4.2663 4.3108 4.3108 4.4391 4.4391 4.4887 4.4887 5.0054 5.0054 5.0116 5.0116 5.0860 5.0860 5.1076 5.1076 5.2850 5.2850 5.3316 5.3316 5.4446 5.4446 5.4489 5.4489 5.5826 5.5826 5.6309 5.6309 6.9369 6.9369 6.9616 6.9616 7.3495 7.3495 7.3558 7.3558 7.7579 7.7579 7.7586 7.7586 8.0173 8.0173 8.0375 8.0375 8.2417 8.2417 8.2545 8.2545 8.2979 8.2979 8.3268 8.3268 8.4044 8.4044 8.4138 8.4138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2000-0.2125 ( 71752 PWs) bands (ev): -15.9172 -15.9172 -15.9172 -15.9172 -15.7250 -15.7250 -15.7250 -15.7250 -15.6053 -15.6053 -15.6053 -15.6053 -15.4695 -15.4695 -15.4695 -15.4695 -15.4413 -15.4413 -15.4413 -15.4413 -15.3209 -15.3209 -15.3209 -15.3209 -4.8399 -4.8399 -4.8398 -4.8398 -4.6630 -4.6630 -4.6608 -4.6608 -4.5498 -4.5498 -4.5471 -4.5471 -4.4571 -4.4571 -4.4559 -4.4559 -4.3879 -4.3879 -4.3590 -4.3590 -4.2851 -4.2851 -4.2557 -4.2557 -3.5438 -3.5438 -3.5391 -3.5391 -3.4480 -3.4480 -3.4397 -3.4397 -3.3334 -3.3334 -3.3124 -3.3124 -3.2680 -3.2680 -3.2247 -3.2247 -3.1868 -3.1868 -3.1301 -3.1301 -3.0883 -3.0883 -3.0348 -3.0348 -2.9359 -2.9359 -2.9098 -2.9098 -2.8504 -2.8504 -2.8067 -2.8067 -2.7138 -2.7138 -2.6826 -2.6826 -2.5898 -2.5898 -2.5578 -2.5578 -2.4986 -2.4986 -2.4795 -2.4795 -2.3329 -2.3329 -2.3303 -2.3303 -2.0308 -2.0308 -2.0255 -2.0255 -1.7281 -1.7281 -1.7277 -1.7277 -1.6519 -1.6519 -1.6512 -1.6512 2.1211 2.1211 2.1246 2.1246 4.1403 4.1403 4.1616 4.1616 4.2571 4.2571 4.2958 4.2958 4.4431 4.4431 4.4813 4.4813 5.0048 5.0048 5.0224 5.0224 5.0924 5.0924 5.1375 5.1375 5.2722 5.2722 5.3484 5.3484 5.4340 5.4340 5.4720 5.4720 5.5568 5.5568 5.6241 5.6241 6.9060 6.9060 6.9068 6.9068 7.3218 7.3218 7.3232 7.3232 7.8392 7.8392 7.8562 7.8562 7.9814 7.9814 7.9871 7.9871 8.1200 8.1200 8.1389 8.1389 8.3462 8.3462 8.3593 8.3593 8.4192 8.4192 8.4198 8.4199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2267 ev ! total energy = -603.37656972 Ry Harris-Foulkes estimate = -603.37656972 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.53895054 Ry hartree contribution = 70.19757722 Ry xc contribution = -154.32331011 Ry ewald contribution = -471.71188629 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Cs6AlSb3.save init_run : 28.40s CPU 21.92s WALL ( 1 calls) electrons : 1386.92s CPU 1138.54s WALL ( 1 calls) Called by init_run: wfcinit : 23.89s CPU 18.12s WALL ( 1 calls) potinit : 0.44s CPU 0.42s WALL ( 1 calls) Called by electrons: c_bands : 1035.19s CPU 917.09s WALL ( 14 calls) sum_band : 282.63s CPU 160.09s WALL ( 14 calls) v_of_rho : 1.47s CPU 0.75s WALL ( 15 calls) v_h : 0.10s CPU 0.05s WALL ( 15 calls) v_xc : 1.37s CPU 0.70s WALL ( 15 calls) newd : 37.12s CPU 30.38s WALL ( 15 calls) mix_rho : 1.48s CPU 0.79s WALL ( 14 calls) Called by c_bands: init_us_2 : 9.70s CPU 5.15s WALL ( 435 calls) cegterg : 875.04s CPU 801.93s WALL ( 210 calls) Called by sum_band: sum_band:bec : 7.36s CPU 3.74s WALL ( 210 calls) addusdens : 7.41s CPU 4.79s WALL ( 14 calls) Called by *egterg: h_psi : 608.46s CPU 528.12s WALL ( 1192 calls) s_psi : 59.70s CPU 59.72s WALL ( 1192 calls) g_psi : 1.18s CPU 1.19s WALL ( 967 calls) cdiaghg : 107.40s CPU 107.67s WALL ( 1177 calls) cegterg:over : 39.77s CPU 39.74s WALL ( 967 calls) cegterg:upda : 43.52s CPU 43.82s WALL ( 967 calls) cegterg:last : 11.94s CPU 11.95s WALL ( 210 calls) cdiaghg:chol : 4.09s CPU 4.20s WALL ( 1177 calls) cdiaghg:inve : 3.19s CPU 3.25s WALL ( 1177 calls) cdiaghg:para : 7.79s CPU 7.74s WALL ( 2354 calls) Called by h_psi: h_psi:vloc : 450.24s CPU 369.63s WALL ( 1192 calls) h_psi:vnl : 155.69s CPU 155.96s WALL ( 1192 calls) add_vuspsi : 81.36s CPU 81.54s WALL ( 1192 calls) General routines calbec : 178.62s CPU 142.13s WALL ( 1402 calls) fft : 3.96s CPU 2.10s WALL ( 281 calls) fftw : 588.43s CPU 435.09s WALL ( 476812 calls) Parallel routines fft_scatter : 377.63s CPU 323.86s WALL ( 477093 calls) PWSCF : 24m18.24s CPU 20m10.98s WALL This run was terminated on: 15:45:48 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=