Program PWSCF v.5.4.0 starts on 22Mar2017 at 0: 9:53 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 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 53 52 14 6325 6190 868 Max 54 53 15 6336 6237 879 Sum 3879 3811 1037 455827 447469 62823 bravais-lattice index = 14 lattice parameter (alat) = 8.4131 a.u. unit-cell volume = 4630.0087 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 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)= 8.413060 celldm(2)= 2.121069 celldm(3)= 3.665768 celldm(4)= 0.000000 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 2.121069 0.000000 ) a(3) = ( 0.000000 0.000000 3.665768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.471460 -0.000000 ) b(3) = ( 0.000000 0.000000 0.272794 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0605346 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8328841 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0605346 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.8328841 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0605346 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.8328841 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0605346 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8328841 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.0909314), wk = 0.0317460 k( 3) = ( 0.0000000 0.1571534 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1571534 0.0909314), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0909314), wk = 0.0634921 k( 7) = ( 0.1428571 0.1571534 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1571534 0.0909314), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.0909314), wk = 0.0634921 k( 11) = ( 0.2857143 0.1571534 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1571534 0.0909314), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.0909314), wk = 0.0634921 k( 15) = ( 0.4285714 0.1571534 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1571534 0.0909314), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 455827 G-vectors FFT dimensions: ( 50, 108, 180) Smooth grid: 447469 G-vectors FFT dimensions: ( 48, 108, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.56 Mb ( 1558, 192) NL pseudopotentials 11.13 Mb ( 779, 936) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6334) G-vector shells 0.02 Mb ( 3194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.26 Mb ( 1558, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 5.48 Mb ( 936, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.54170, renormalised to 160.00000 Starting wfc are 184 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 23.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 103.5 secs total energy = -738.85237936 Ry Harris-Foulkes estimate = -744.84101245 Ry estimated scf accuracy < 7.24750826 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 5.1 total cpu time spent up to now is 180.9 secs total energy = -731.58517749 Ry Harris-Foulkes estimate = -752.05936303 Ry estimated scf accuracy < 75.08456762 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 5.1 total cpu time spent up to now is 268.6 secs total energy = -742.83787258 Ry Harris-Foulkes estimate = -743.40640431 Ry estimated scf accuracy < 2.29592281 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 321.1 secs total energy = -742.76707013 Ry Harris-Foulkes estimate = -742.95802477 Ry estimated scf accuracy < 0.98827198 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 1.6 total cpu time spent up to now is 373.4 secs total energy = -742.64435182 Ry Harris-Foulkes estimate = -742.79428670 Ry estimated scf accuracy < 0.44860536 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 5.4 total cpu time spent up to now is 445.4 secs total energy = -742.71587198 Ry Harris-Foulkes estimate = -742.72106147 Ry estimated scf accuracy < 0.01854428 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 7.8 total cpu time spent up to now is 547.5 secs total energy = -742.71866967 Ry Harris-Foulkes estimate = -742.72367617 Ry estimated scf accuracy < 0.01579127 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-06, avg # of iterations = 3.1 total cpu time spent up to now is 601.2 secs total energy = -742.72027615 Ry Harris-Foulkes estimate = -742.72057510 Ry estimated scf accuracy < 0.00063320 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 5.6 total cpu time spent up to now is 684.8 secs total energy = -742.72121159 Ry Harris-Foulkes estimate = -742.72157862 Ry estimated scf accuracy < 0.00180460 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 3.4 total cpu time spent up to now is 742.9 secs total energy = -742.72123507 Ry Harris-Foulkes estimate = -742.72132033 Ry estimated scf accuracy < 0.00031012 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 4.0 total cpu time spent up to now is 803.5 secs total energy = -742.72127539 Ry Harris-Foulkes estimate = -742.72127876 Ry estimated scf accuracy < 0.00001000 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-09, avg # of iterations = 3.9 total cpu time spent up to now is 882.8 secs total energy = -742.72128003 Ry Harris-Foulkes estimate = -742.72127999 Ry estimated scf accuracy < 0.00000107 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 949.2 secs total energy = -742.72127987 Ry Harris-Foulkes estimate = -742.72128028 Ry estimated scf accuracy < 0.00000163 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1002.6 secs total energy = -742.72127989 Ry Harris-Foulkes estimate = -742.72127997 Ry estimated scf accuracy < 0.00000031 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 4.5 total cpu time spent up to now is 1063.5 secs total energy = -742.72128002 Ry Harris-Foulkes estimate = -742.72128003 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 4.7 total cpu time spent up to now is 1130.3 secs total energy = -742.72128002 Ry Harris-Foulkes estimate = -742.72128003 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-12, avg # of iterations = 3.2 total cpu time spent up to now is 1186.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 55747 PWs) bands (ev): -14.4229 -14.4229 -14.3796 -14.3796 -14.3255 -14.3255 -14.2994 -14.2994 -14.2480 -14.2480 -14.2349 -14.2349 -14.1341 -14.1341 -14.1226 -14.1226 -13.9365 -13.9365 -13.9219 -13.9219 -13.8425 -13.8425 -13.8227 -13.8227 -8.8481 -8.8481 -8.8346 -8.8346 -8.8061 -8.8061 -8.8045 -8.8045 -8.5360 -8.5360 -8.5351 -8.5351 -8.4616 -8.4616 -8.4560 -8.4560 -3.3328 -3.3328 -3.2861 -3.2861 -3.1725 -3.1725 -3.0742 -3.0742 -3.0633 -3.0633 -2.9457 -2.9457 -2.9184 -2.9184 -2.8694 -2.8694 -2.8284 -2.8284 -2.7399 -2.7399 -2.4551 -2.4551 -2.4465 -2.4465 -1.9985 -1.9985 -1.9682 -1.9682 -1.8675 -1.8675 -1.8129 -1.8129 -1.7331 -1.7331 -1.7134 -1.7134 -1.6526 -1.6526 -1.6442 -1.6442 -1.5842 -1.5842 -1.5820 -1.5820 -1.4821 -1.4821 -1.4709 -1.4709 -1.4103 -1.4103 -1.3905 -1.3905 -1.2548 -1.2548 -1.2529 -1.2529 -1.1963 -1.1963 -1.0755 -1.0755 -0.9834 -0.9834 -0.9706 -0.9706 -0.8925 -0.8925 -0.7974 -0.7974 -0.7605 -0.7605 -0.7162 -0.7162 2.6185 2.6185 2.6635 2.6635 2.7816 2.7816 2.8028 2.8028 2.8843 2.8843 2.9146 2.9146 2.9899 2.9899 3.0016 3.0016 3.0165 3.0165 3.0334 3.0334 3.1807 3.1807 3.1888 3.1888 5.5253 5.5253 5.5463 5.5463 5.5772 5.5772 5.5902 5.5902 5.6834 5.6834 5.7074 5.7074 5.7409 5.7409 5.7610 5.7610 5.8328 5.8328 5.8602 5.8602 6.0231 6.0231 6.1145 6.1145 8.1901 8.1901 8.4492 8.4492 8.8330 8.8330 8.8984 8.8984 8.9483 8.9483 9.0068 9.0068 9.1470 9.1470 9.2516 9.2516 9.5179 9.5179 9.6426 9.6426 9.6728 9.6728 9.8822 9.8822 10.2379 10.2379 10.2724 10.2724 10.4126 10.4126 10.5088 10.5093 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0909 ( 55824 PWs) bands (ev): -14.4150 -14.4150 -14.3948 -14.3948 -14.3135 -14.3135 -14.3020 -14.3020 -14.2460 -14.2460 -14.2393 -14.2393 -14.1312 -14.1312 -14.1254 -14.1254 -13.9335 -13.9335 -13.9263 -13.9263 -13.8368 -13.8368 -13.8271 -13.8271 -8.8451 -8.8451 -8.8384 -8.8384 -8.8054 -8.8054 -8.8045 -8.8045 -8.5358 -8.5358 -8.5353 -8.5353 -8.4602 -8.4602 -8.4574 -8.4574 -3.3206 -3.3206 -3.2969 -3.2969 -3.1608 -3.1608 -3.1227 -3.1227 -3.0132 -3.0132 -2.9652 -2.9652 -2.9129 -2.9129 -2.8973 -2.8973 -2.7876 -2.7876 -2.7507 -2.7507 -2.4553 -2.4553 -2.4510 -2.4510 -1.9880 -1.9880 -1.9724 -1.9724 -1.8631 -1.8631 -1.8235 -1.8235 -1.7402 -1.7402 -1.6998 -1.6998 -1.6705 -1.6705 -1.6605 -1.6605 -1.5876 -1.5876 -1.5646 -1.5646 -1.4631 -1.4631 -1.4420 -1.4420 -1.4261 -1.4261 -1.3667 -1.3667 -1.2890 -1.2890 -1.2322 -1.2322 -1.1868 -1.1868 -1.1322 -1.1322 -0.9983 -0.9983 -0.9833 -0.9833 -0.8420 -0.8420 -0.8031 -0.8031 -0.7485 -0.7485 -0.7253 -0.7253 2.6271 2.6271 2.6500 2.6500 2.7919 2.7919 2.8036 2.8036 2.8882 2.8882 2.9098 2.9098 2.9928 2.9928 3.0075 3.0075 3.0091 3.0091 3.0256 3.0256 3.1830 3.1830 3.1870 3.1870 5.5320 5.5320 5.5459 5.5459 5.5793 5.5793 5.5828 5.5828 5.6877 5.6877 5.6990 5.6990 5.7477 5.7477 5.7572 5.7572 5.8409 5.8409 5.8567 5.8567 6.0380 6.0380 6.0856 6.0856 8.3460 8.3460 8.5092 8.5092 8.7051 8.7051 8.7544 8.7544 8.8811 8.8811 8.9387 8.9387 9.1576 9.1576 9.2929 9.2929 9.6072 9.6072 9.6426 9.6426 9.8145 9.8145 9.9940 9.9940 10.1757 10.1757 10.2242 10.2242 10.3958 10.3958 10.4202 10.4202 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1572-0.0000 ( 55879 PWs) bands (ev): -14.3921 -14.3921 -14.3564 -14.3564 -14.3261 -14.3261 -14.3258 -14.3258 -14.2494 -14.2494 -14.2368 -14.2368 -14.1690 -14.1690 -14.1589 -14.1589 -13.9084 -13.9084 -13.9021 -13.9021 -13.8375 -13.8375 -13.8276 -13.8276 -8.8371 -8.8371 -8.8250 -8.8250 -8.8172 -8.8172 -8.8088 -8.8088 -8.5365 -8.5365 -8.5359 -8.5359 -8.4624 -8.4624 -8.4598 -8.4598 -3.3122 -3.3122 -3.2961 -3.2961 -3.2128 -3.2128 -3.1703 -3.1703 -3.0290 -3.0290 -3.0036 -3.0036 -2.8811 -2.8811 -2.8440 -2.8440 -2.7517 -2.7517 -2.7160 -2.7160 -2.4590 -2.4590 -2.4498 -2.4498 -1.9732 -1.9732 -1.9708 -1.9708 -1.9183 -1.9183 -1.8569 -1.8569 -1.7035 -1.7035 -1.6870 -1.6870 -1.6599 -1.6599 -1.6584 -1.6584 -1.6354 -1.6354 -1.6044 -1.6044 -1.4561 -1.4561 -1.4264 -1.4264 -1.3627 -1.3627 -1.3613 -1.3613 -1.2776 -1.2776 -1.1869 -1.1869 -1.1347 -1.1347 -1.1074 -1.1074 -0.9807 -0.9807 -0.9512 -0.9512 -0.8488 -0.8488 -0.8386 -0.8386 -0.8165 -0.8165 -0.7942 -0.7942 2.6599 2.6599 2.7227 2.7227 2.7572 2.7572 2.7929 2.7929 2.8740 2.8740 2.9090 2.9090 2.9534 2.9534 2.9725 2.9725 3.0441 3.0441 3.0678 3.0678 3.1313 3.1313 3.1497 3.1497 5.5115 5.5115 5.5264 5.5264 5.5751 5.5751 5.5841 5.5841 5.6320 5.6320 5.6443 5.6443 5.7841 5.7841 5.7933 5.7933 5.8323 5.8323 5.8533 5.8533 6.0509 6.0509 6.0893 6.0893 8.6030 8.6030 8.6809 8.6809 8.8894 8.8894 8.9106 8.9106 8.9487 8.9487 9.2076 9.2076 9.2611 9.2611 9.3413 9.3413 9.5663 9.5663 9.6339 9.6339 9.7374 9.7374 9.8867 9.8867 9.9517 9.9517 10.0000 10.0000 10.1108 10.1108 10.3552 10.3552 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1572 0.0909 ( 55870 PWs) bands (ev): -14.3853 -14.3853 -14.3684 -14.3684 -14.3255 -14.3255 -14.3227 -14.3227 -14.2452 -14.2452 -14.2382 -14.2382 -14.1673 -14.1673 -14.1620 -14.1620 -13.9069 -13.9069 -13.9038 -13.9038 -13.8348 -13.8348 -13.8299 -13.8299 -8.8349 -8.8349 -8.8294 -8.8294 -8.8137 -8.8137 -8.8100 -8.8100 -8.5363 -8.5363 -8.5360 -8.5360 -8.4618 -8.4618 -8.4605 -8.4605 -3.3083 -3.3083 -3.3001 -3.3001 -3.2063 -3.2063 -3.1855 -3.1855 -3.0148 -3.0148 -2.9979 -2.9979 -2.8835 -2.8835 -2.8631 -2.8631 -2.7354 -2.7354 -2.7190 -2.7190 -2.4588 -2.4588 -2.4542 -2.4542 -1.9707 -1.9707 -1.9662 -1.9662 -1.9106 -1.9106 -1.8785 -1.8785 -1.6897 -1.6897 -1.6844 -1.6844 -1.6647 -1.6647 -1.6540 -1.6540 -1.6216 -1.6216 -1.6024 -1.6024 -1.4849 -1.4849 -1.4320 -1.4320 -1.3775 -1.3775 -1.3531 -1.3531 -1.2566 -1.2566 -1.2176 -1.2176 -1.1174 -1.1174 -1.1034 -1.1034 -0.9632 -0.9632 -0.9449 -0.9449 -0.8631 -0.8631 -0.8520 -0.8520 -0.8057 -0.8057 -0.7956 -0.7956 2.6682 2.6682 2.6972 2.6972 2.7717 2.7717 2.7903 2.7903 2.8881 2.8881 2.9146 2.9146 2.9479 2.9479 2.9651 2.9651 3.0487 3.0487 3.0606 3.0606 3.1368 3.1368 3.1458 3.1458 5.5140 5.5140 5.5221 5.5221 5.5749 5.5749 5.5790 5.5790 5.6348 5.6348 5.6410 5.6410 5.7867 5.7867 5.7917 5.7917 5.8335 5.8335 5.8468 5.8468 6.0646 6.0646 6.0862 6.0862 8.6769 8.6769 8.7244 8.7244 8.8022 8.8022 8.9072 8.9072 9.0149 9.0149 9.0822 9.0822 9.2578 9.2578 9.3105 9.3105 9.5902 9.5902 9.6963 9.6963 9.7798 9.7798 9.8258 9.8258 9.9654 9.9654 10.0171 10.0171 10.0653 10.0653 10.2318 10.2318 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 55940 PWs) bands (ev): -14.3968 -14.3968 -14.3560 -14.3560 -14.3124 -14.3124 -14.2886 -14.2886 -14.2407 -14.2407 -14.2279 -14.2279 -14.1317 -14.1317 -14.1223 -14.1223 -13.9255 -13.9255 -13.9129 -13.9129 -13.8398 -13.8398 -13.8240 -13.8240 -8.8369 -8.8369 -8.8246 -8.8246 -8.8057 -8.8057 -8.8045 -8.8045 -8.5529 -8.5529 -8.5499 -8.5499 -8.4818 -8.4818 -8.4772 -8.4772 -3.3202 -3.3202 -3.2725 -3.2725 -3.1926 -3.1926 -3.1155 -3.1155 -3.0868 -3.0868 -3.0101 -3.0101 -2.9523 -2.9523 -2.9125 -2.9125 -2.8523 -2.8523 -2.7813 -2.7813 -2.4868 -2.4868 -2.4678 -2.4678 -2.0218 -2.0218 -1.9900 -1.9900 -1.9503 -1.9503 -1.9024 -1.9024 -1.7934 -1.7934 -1.7340 -1.7340 -1.6962 -1.6962 -1.6586 -1.6586 -1.6325 -1.6325 -1.5740 -1.5740 -1.5235 -1.5235 -1.4825 -1.4825 -1.3960 -1.3960 -1.3905 -1.3905 -1.3076 -1.3076 -1.2860 -1.2860 -1.1988 -1.1988 -1.0999 -1.0999 -1.0185 -1.0185 -1.0095 -1.0095 -0.8783 -0.8783 -0.8659 -0.8659 -0.7642 -0.7642 -0.7523 -0.7523 2.6896 2.6896 2.7270 2.7270 2.7976 2.7976 2.8139 2.8139 2.8472 2.8472 2.8635 2.8635 2.9311 2.9311 2.9578 2.9578 3.0196 3.0196 3.0459 3.0459 3.0647 3.0647 3.0959 3.0959 5.6117 5.6117 5.6366 5.6366 5.6464 5.6464 5.6606 5.6606 5.7440 5.7440 5.7680 5.7680 5.7910 5.7910 5.8096 5.8096 5.8479 5.8479 5.8692 5.8692 6.0312 6.0312 6.0859 6.0859 8.5807 8.5807 8.7742 8.7742 9.0740 9.0740 9.1978 9.1978 9.2225 9.2225 9.2694 9.2694 9.3934 9.3934 9.4778 9.4778 9.5851 9.5851 9.5997 9.5997 9.6711 9.6711 9.8996 9.8996 10.0768 10.0768 10.2942 10.2942 10.3048 10.3048 10.3243 10.3243 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.0909 ( 55939 PWs) bands (ev): -14.3895 -14.3895 -14.3706 -14.3706 -14.3010 -14.3010 -14.2908 -14.2908 -14.2385 -14.2385 -14.2320 -14.2320 -14.1293 -14.1293 -14.1246 -14.1246 -13.9228 -13.9228 -13.9166 -13.9166 -13.8353 -13.8353 -13.8275 -13.8275 -8.8343 -8.8343 -8.8283 -8.8283 -8.8048 -8.8048 -8.8042 -8.8042 -8.5521 -8.5521 -8.5506 -8.5506 -8.4807 -8.4807 -8.4783 -8.4783 -3.3093 -3.3093 -3.2856 -3.2856 -3.1838 -3.1838 -3.1376 -3.1376 -3.0592 -3.0592 -3.0247 -3.0247 -2.9462 -2.9462 -2.9294 -2.9294 -2.8282 -2.8282 -2.7912 -2.7912 -2.4845 -2.4845 -2.4720 -2.4720 -2.0192 -2.0192 -1.9982 -1.9982 -1.9381 -1.9381 -1.9003 -1.9003 -1.8057 -1.8057 -1.7309 -1.7309 -1.6966 -1.6966 -1.6631 -1.6631 -1.6236 -1.6236 -1.5953 -1.5953 -1.5120 -1.5120 -1.4778 -1.4778 -1.3984 -1.3984 -1.3772 -1.3772 -1.2981 -1.2981 -1.2849 -1.2849 -1.1867 -1.1867 -1.1340 -1.1340 -1.0355 -1.0355 -0.9945 -0.9945 -0.8790 -0.8790 -0.8636 -0.8636 -0.7683 -0.7683 -0.7450 -0.7450 2.6987 2.6987 2.7195 2.7195 2.8041 2.8041 2.8179 2.8179 2.8348 2.8348 2.8622 2.8622 2.9368 2.9368 2.9534 2.9534 3.0252 3.0252 3.0445 3.0445 3.0693 3.0693 3.0889 3.0889 5.6237 5.6237 5.6387 5.6387 5.6464 5.6464 5.6560 5.6560 5.7294 5.7294 5.7371 5.7371 5.7933 5.7933 5.8070 5.8070 5.8693 5.8693 5.8811 5.8811 6.0432 6.0432 6.0725 6.0725 8.7100 8.7100 8.8338 8.8338 8.9930 8.9930 9.0412 9.0412 9.1472 9.1472 9.1869 9.1869 9.4207 9.4207 9.5462 9.5462 9.5799 9.5799 9.5975 9.5975 9.8152 9.8152 9.9581 9.9581 10.1046 10.1046 10.1948 10.1948 10.2696 10.2696 10.3238 10.3238 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1572-0.0000 ( 55921 PWs) bands (ev): -14.3692 -14.3692 -14.3364 -14.3364 -14.3120 -14.3120 -14.3111 -14.3111 -14.2403 -14.2403 -14.2277 -14.2277 -14.1636 -14.1636 -14.1548 -14.1548 -13.9025 -13.9025 -13.8969 -13.8969 -13.8358 -13.8358 -13.8279 -13.8279 -8.8286 -8.8286 -8.8175 -8.8175 -8.8139 -8.8139 -8.8065 -8.8065 -8.5520 -8.5520 -8.5505 -8.5505 -8.4834 -8.4834 -8.4811 -8.4811 -3.3231 -3.3231 -3.3036 -3.3036 -3.2227 -3.2227 -3.1907 -3.1907 -3.0643 -3.0643 -3.0332 -3.0332 -2.9091 -2.9091 -2.8711 -2.8711 -2.7944 -2.7944 -2.7623 -2.7623 -2.4921 -2.4921 -2.4790 -2.4790 -2.0571 -2.0571 -2.0271 -2.0271 -1.9284 -1.9284 -1.9043 -1.9043 -1.7631 -1.7631 -1.7232 -1.7232 -1.6870 -1.6870 -1.6633 -1.6633 -1.6192 -1.6192 -1.5765 -1.5765 -1.5120 -1.5120 -1.4601 -1.4601 -1.3812 -1.3812 -1.3701 -1.3701 -1.3178 -1.3178 -1.2264 -1.2264 -1.1459 -1.1459 -1.1165 -1.1165 -1.0318 -1.0318 -1.0051 -1.0051 -0.9006 -0.9006 -0.8760 -0.8760 -0.8395 -0.8395 -0.8111 -0.8111 2.6979 2.6979 2.7314 2.7314 2.7646 2.7646 2.8014 2.8014 2.8395 2.8395 2.8695 2.8695 2.9035 2.9035 2.9218 2.9218 3.0445 3.0445 3.0697 3.0697 3.0945 3.0945 3.1132 3.1132 5.6376 5.6376 5.6468 5.6468 5.6755 5.6755 5.6859 5.6859 5.7139 5.7139 5.7242 5.7242 5.7813 5.7813 5.7952 5.7952 5.8632 5.8632 5.8742 5.8742 6.0397 6.0397 6.0751 6.0751 8.8751 8.8751 8.9861 8.9861 9.1432 9.1432 9.1855 9.1855 9.2055 9.2055 9.3532 9.3532 9.4625 9.4625 9.4802 9.4802 9.5482 9.5482 9.5556 9.5556 9.7625 9.7625 9.9324 9.9324 9.9825 9.9825 10.0508 10.0508 10.1290 10.1290 10.2171 10.2171 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1572 0.0909 ( 55911 PWs) bands (ev): -14.3630 -14.3630 -14.3475 -14.3475 -14.3109 -14.3109 -14.3085 -14.3085 -14.2362 -14.2362 -14.2295 -14.2295 -14.1620 -14.1620 -14.1575 -14.1575 -13.9012 -13.9012 -13.8984 -13.8984 -13.8336 -13.8336 -13.8297 -13.8297 -8.8270 -8.8270 -8.8223 -8.8223 -8.8100 -8.8100 -8.8072 -8.8072 -8.5516 -8.5516 -8.5509 -8.5509 -8.4828 -8.4828 -8.4817 -8.4817 -3.3189 -3.3189 -3.3090 -3.3090 -3.2168 -3.2168 -3.2003 -3.2003 -3.0531 -3.0531 -3.0329 -3.0329 -2.9080 -2.9080 -2.8880 -2.8880 -2.7809 -2.7809 -2.7652 -2.7652 -2.4905 -2.4905 -2.4823 -2.4823 -2.0519 -2.0519 -2.0375 -2.0375 -1.9204 -1.9204 -1.9074 -1.9074 -1.7529 -1.7529 -1.7234 -1.7234 -1.6891 -1.6891 -1.6638 -1.6638 -1.6080 -1.6080 -1.5823 -1.5823 -1.5130 -1.5130 -1.4690 -1.4690 -1.3917 -1.3917 -1.3786 -1.3786 -1.2984 -1.2984 -1.2502 -1.2502 -1.1353 -1.1353 -1.1135 -1.1135 -1.0192 -1.0192 -0.9983 -0.9983 -0.8990 -0.8990 -0.8849 -0.8849 -0.8361 -0.8361 -0.8192 -0.8192 2.7052 2.7052 2.7234 2.7234 2.7708 2.7708 2.7903 2.7903 2.8489 2.8489 2.8713 2.8713 2.9020 2.9020 2.9164 2.9164 3.0507 3.0507 3.0656 3.0656 3.0990 3.0990 3.1089 3.1089 5.6373 5.6373 5.6417 5.6417 5.6759 5.6759 5.6827 5.6827 5.7201 5.7201 5.7315 5.7315 5.7814 5.7814 5.7919 5.7919 5.8596 5.8596 5.8669 5.8669 6.0510 6.0510 6.0690 6.0690 8.9740 8.9740 9.0026 9.0026 9.0632 9.0632 9.1829 9.1829 9.2588 9.2588 9.2942 9.2942 9.3962 9.3962 9.4430 9.4430 9.6194 9.6194 9.6720 9.6720 9.7698 9.7698 9.8325 9.8325 9.9503 9.9503 9.9953 9.9953 10.0850 10.0850 10.1866 10.1866 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 55982 PWs) bands (ev): -14.3308 -14.3308 -14.2971 -14.2971 -14.2813 -14.2813 -14.2631 -14.2631 -14.2237 -14.2237 -14.2119 -14.2119 -14.1329 -14.1329 -14.1280 -14.1280 -13.8977 -13.8977 -13.8907 -13.8907 -13.8369 -13.8369 -13.8303 -13.8303 -8.8119 -8.8119 -8.8076 -8.8076 -8.8027 -8.8027 -8.8018 -8.8018 -8.5870 -8.5870 -8.5813 -8.5813 -8.5321 -8.5321 -8.5295 -8.5295 -3.3171 -3.3171 -3.2805 -3.2805 -3.2222 -3.2222 -3.1970 -3.1970 -3.1639 -3.1639 -3.1452 -3.1452 -3.0585 -3.0585 -3.0337 -3.0337 -2.8611 -2.8611 -2.8373 -2.8373 -2.5882 -2.5882 -2.5484 -2.5484 -2.1109 -2.1109 -2.0477 -2.0477 -2.0101 -2.0101 -1.9630 -1.9630 -1.8860 -1.8860 -1.8275 -1.8275 -1.7715 -1.7715 -1.7360 -1.7360 -1.6390 -1.6390 -1.6190 -1.6190 -1.5370 -1.5370 -1.5265 -1.5265 -1.4516 -1.4516 -1.3836 -1.3836 -1.3384 -1.3384 -1.3029 -1.3029 -1.2495 -1.2495 -1.1747 -1.1747 -1.1019 -1.1019 -1.0786 -1.0786 -1.0097 -1.0097 -0.9258 -0.9258 -0.8492 -0.8492 -0.8115 -0.8115 2.7015 2.7015 2.7382 2.7382 2.7805 2.7805 2.7915 2.7915 2.8221 2.8221 2.8382 2.8382 2.8597 2.8597 2.8807 2.8807 2.9289 2.9289 2.9623 2.9623 3.0253 3.0253 3.0381 3.0381 5.7402 5.7402 5.7505 5.7505 5.7537 5.7537 5.8340 5.8340 5.8546 5.8546 5.8843 5.8843 5.9438 5.9438 5.9585 5.9585 5.9709 5.9709 5.9786 5.9786 6.0246 6.0246 6.0380 6.0380 9.2650 9.2650 9.2830 9.2830 9.4071 9.4071 9.4319 9.4319 9.4891 9.4891 9.5015 9.5015 9.5149 9.5149 9.6032 9.6032 9.6648 9.6648 9.7286 9.7286 9.7761 9.7761 9.9769 9.9769 10.0010 10.0010 10.0752 10.0752 10.1971 10.1971 10.2632 10.2632 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.0909 ( 55980 PWs) bands (ev): -14.3253 -14.3253 -14.3106 -14.3106 -14.2712 -14.2712 -14.2645 -14.2645 -14.2213 -14.2213 -14.2152 -14.2152 -14.1316 -14.1316 -14.1291 -14.1291 -13.8961 -13.8961 -13.8926 -13.8926 -13.8351 -13.8351 -13.8318 -13.8318 -8.8116 -8.8116 -8.8098 -8.8098 -8.8015 -8.8015 -8.8011 -8.8011 -8.5857 -8.5857 -8.5828 -8.5828 -8.5314 -8.5314 -8.5301 -8.5301 -3.3099 -3.3099 -3.2885 -3.2885 -3.2180 -3.2180 -3.2022 -3.2022 -3.1679 -3.1679 -3.1435 -3.1435 -3.0538 -3.0538 -3.0317 -3.0317 -2.8631 -2.8631 -2.8393 -2.8393 -2.5775 -2.5775 -2.5576 -2.5576 -2.0998 -2.0998 -2.0690 -2.0690 -1.9986 -1.9986 -1.9707 -1.9707 -1.8890 -1.8890 -1.8216 -1.8216 -1.7707 -1.7707 -1.7267 -1.7267 -1.6536 -1.6536 -1.5961 -1.5961 -1.5478 -1.5478 -1.5310 -1.5310 -1.4553 -1.4553 -1.3870 -1.3870 -1.3393 -1.3393 -1.3101 -1.3101 -1.2229 -1.2229 -1.1865 -1.1865 -1.1114 -1.1114 -1.0669 -1.0669 -0.9847 -0.9847 -0.9380 -0.9380 -0.8530 -0.8530 -0.8230 -0.8230 2.7071 2.7071 2.7347 2.7347 2.7746 2.7746 2.7873 2.7873 2.8200 2.8200 2.8438 2.8438 2.8720 2.8720 2.8890 2.8890 2.9325 2.9325 2.9502 2.9502 3.0231 3.0231 3.0357 3.0357 5.7325 5.7325 5.7421 5.7421 5.7781 5.7781 5.8150 5.8150 5.8570 5.8570 5.8837 5.8837 5.9135 5.9135 5.9322 5.9322 5.9841 5.9841 5.9899 5.9899 6.0435 6.0435 6.0590 6.0590 9.2701 9.2701 9.3113 9.3113 9.3353 9.3353 9.4225 9.4225 9.4665 9.4665 9.5119 9.5119 9.5694 9.5694 9.6073 9.6073 9.6249 9.6249 9.6981 9.6981 9.7955 9.7955 9.9002 9.9002 10.0932 10.0932 10.1346 10.1346 10.2312 10.2312 10.3509 10.3509 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1572-0.0000 ( 55954 PWs) bands (ev): -14.3125 -14.3125 -14.2878 -14.2878 -14.2792 -14.2792 -14.2759 -14.2759 -14.2185 -14.2185 -14.2077 -14.2077 -14.1555 -14.1555 -14.1502 -14.1502 -13.8865 -13.8865 -13.8833 -13.8833 -13.8353 -13.8353 -13.8320 -13.8320 -8.8100 -8.8100 -8.8078 -8.8078 -8.8015 -8.8015 -8.8008 -8.8008 -8.5849 -8.5849 -8.5820 -8.5820 -8.5338 -8.5338 -8.5326 -8.5326 -3.3382 -3.3382 -3.3186 -3.3186 -3.2555 -3.2555 -3.2134 -3.2134 -3.1478 -3.1478 -3.1058 -3.1058 -3.0113 -3.0113 -2.9681 -2.9681 -2.8618 -2.8618 -2.8444 -2.8444 -2.6116 -2.6116 -2.5806 -2.5806 -2.1199 -2.1199 -2.0666 -2.0666 -2.0078 -2.0078 -1.9271 -1.9271 -1.8493 -1.8493 -1.8037 -1.8037 -1.7750 -1.7750 -1.7147 -1.7147 -1.6425 -1.6425 -1.6208 -1.6208 -1.5693 -1.5693 -1.5203 -1.5203 -1.4962 -1.4962 -1.4092 -1.4092 -1.3541 -1.3541 -1.3018 -1.3018 -1.2377 -1.2377 -1.1663 -1.1663 -1.1314 -1.1314 -1.0859 -1.0859 -0.9675 -0.9675 -0.9166 -0.9166 -0.8508 -0.8508 -0.8319 -0.8319 2.6562 2.6562 2.7114 2.7114 2.7412 2.7412 2.7825 2.7825 2.8347 2.8347 2.8534 2.8534 2.8887 2.8887 2.9085 2.9085 2.9505 2.9505 2.9974 2.9974 3.0260 3.0260 3.0555 3.0555 5.7445 5.7445 5.7821 5.7821 5.8254 5.8254 5.8279 5.8279 5.8750 5.8750 5.8927 5.8927 5.9176 5.9176 5.9336 5.9336 5.9564 5.9564 5.9712 5.9712 6.0162 6.0162 6.0403 6.0403 9.2370 9.2370 9.2831 9.2831 9.2948 9.2948 9.3673 9.3673 9.4136 9.4136 9.5162 9.5162 9.5945 9.5945 9.6683 9.6683 9.7123 9.7123 9.7398 9.7398 9.7914 9.7914 9.8710 9.8710 10.0072 10.0072 10.0678 10.0678 10.1779 10.1779 10.3317 10.3317 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1572 0.0909 ( 55964 PWs) bands (ev): -14.3080 -14.3080 -14.2968 -14.2968 -14.2766 -14.2766 -14.2749 -14.2749 -14.2152 -14.2152 -14.2097 -14.2097 -14.1543 -14.1543 -14.1517 -14.1517 -13.8858 -13.8858 -13.8841 -13.8841 -13.8345 -13.8345 -13.8328 -13.8328 -8.8102 -8.8102 -8.8093 -8.8093 -8.8005 -8.8005 -8.8002 -8.8002 -8.5842 -8.5842 -8.5828 -8.5828 -8.5335 -8.5335 -8.5329 -8.5329 -3.3351 -3.3351 -3.3228 -3.3228 -3.2467 -3.2467 -3.2251 -3.2251 -3.1378 -3.1378 -3.1145 -3.1145 -3.0017 -3.0017 -2.9767 -2.9767 -2.8594 -2.8594 -2.8456 -2.8456 -2.6037 -2.6037 -2.5882 -2.5882 -2.1117 -2.1117 -2.0859 -2.0859 -1.9891 -1.9891 -1.9491 -1.9491 -1.8331 -1.8331 -1.8092 -1.8092 -1.7621 -1.7621 -1.7325 -1.7325 -1.6338 -1.6338 -1.6093 -1.6093 -1.5545 -1.5545 -1.5187 -1.5187 -1.4942 -1.4942 -1.4446 -1.4446 -1.3468 -1.3468 -1.3169 -1.3169 -1.2319 -1.2319 -1.1670 -1.1670 -1.1171 -1.1171 -1.0933 -1.0933 -0.9528 -0.9528 -0.9257 -0.9257 -0.8513 -0.8513 -0.8362 -0.8362 2.6721 2.6721 2.7047 2.7047 2.7397 2.7397 2.7651 2.7651 2.8404 2.8404 2.8555 2.8555 2.8936 2.8936 2.9040 2.9040 2.9641 2.9641 2.9895 2.9895 3.0316 3.0316 3.0473 3.0473 5.7605 5.7605 5.7876 5.7876 5.8018 5.8018 5.8188 5.8188 5.8786 5.8786 5.8917 5.8917 5.9197 5.9197 5.9388 5.9388 5.9621 5.9621 5.9729 5.9729 6.0120 6.0120 6.0346 6.0346 9.2590 9.2590 9.3120 9.3120 9.3309 9.3309 9.3663 9.3663 9.4091 9.4091 9.4584 9.4584 9.5316 9.5316 9.6040 9.6040 9.7067 9.7067 9.7465 9.7465 9.8723 9.8723 9.9014 9.9014 10.0618 10.0618 10.1118 10.1118 10.2223 10.2223 10.2767 10.2767 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 56010 PWs) bands (ev): -14.2644 -14.2644 -14.2538 -14.2538 -14.2425 -14.2425 -14.2402 -14.2402 -14.1976 -14.1976 -14.1914 -14.1914 -14.1550 -14.1550 -14.1533 -14.1533 -13.8663 -13.8663 -13.8654 -13.8654 -13.8443 -13.8443 -13.8442 -13.8442 -8.8062 -8.8062 -8.8022 -8.8022 -8.7913 -8.7913 -8.7875 -8.7875 -8.6039 -8.6039 -8.6001 -8.6001 -8.5829 -8.5829 -8.5816 -8.5816 -3.3497 -3.3497 -3.3214 -3.3214 -3.2871 -3.2871 -3.2732 -3.2732 -3.2345 -3.2345 -3.2023 -3.2023 -3.1531 -3.1531 -3.1237 -3.1237 -2.8175 -2.8175 -2.8080 -2.8080 -2.7148 -2.7148 -2.6853 -2.6853 -2.1501 -2.1501 -2.1062 -2.1062 -1.9997 -1.9997 -1.9704 -1.9704 -1.9367 -1.9367 -1.8651 -1.8651 -1.8130 -1.8130 -1.7829 -1.7829 -1.6900 -1.6900 -1.6299 -1.6299 -1.5533 -1.5533 -1.4791 -1.4791 -1.4285 -1.4285 -1.3921 -1.3921 -1.3652 -1.3652 -1.3429 -1.3429 -1.2966 -1.2966 -1.2510 -1.2510 -1.2009 -1.2009 -1.1700 -1.1700 -1.0264 -1.0264 -1.0100 -1.0100 -0.9606 -0.9606 -0.9152 -0.9152 2.5713 2.5713 2.5916 2.5916 2.6887 2.6887 2.7031 2.7031 2.8004 2.8004 2.8288 2.8288 2.8955 2.8955 2.9141 2.9141 2.9692 2.9692 2.9880 2.9880 3.0123 3.0123 3.0243 3.0243 5.8129 5.8129 5.8717 5.8717 5.8933 5.8933 5.9152 5.9152 5.9390 5.9390 5.9699 5.9699 5.9750 5.9750 5.9828 5.9828 6.0725 6.0725 6.0856 6.0856 6.0899 6.0899 6.1037 6.1037 8.9976 8.9976 9.0023 9.0023 9.2979 9.2979 9.3491 9.3491 9.4947 9.4947 9.5107 9.5107 9.5746 9.5746 9.5881 9.5881 9.7184 9.7184 9.7701 9.7701 9.8516 9.8516 9.9142 9.9142 9.9336 9.9336 9.9739 9.9739 10.0385 10.0385 10.2278 10.2278 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.0909 ( 55998 PWs) bands (ev): -14.2623 -14.2623 -14.2572 -14.2572 -14.2413 -14.2413 -14.2403 -14.2403 -14.1960 -14.1960 -14.1929 -14.1929 -14.1546 -14.1546 -14.1537 -14.1537 -13.8661 -13.8661 -13.8656 -13.8656 -13.8443 -13.8443 -13.8442 -13.8442 -8.8055 -8.8055 -8.8035 -8.8035 -8.7900 -8.7900 -8.7881 -8.7881 -8.6032 -8.6032 -8.6013 -8.6013 -8.5823 -8.5823 -8.5817 -8.5817 -3.3439 -3.3439 -3.3243 -3.3243 -3.2852 -3.2852 -3.2770 -3.2770 -3.2350 -3.2350 -3.2082 -3.2082 -3.1504 -3.1504 -3.1220 -3.1220 -2.8161 -2.8161 -2.8106 -2.8106 -2.7061 -2.7061 -2.6906 -2.6906 -2.1443 -2.1443 -2.1114 -2.1114 -2.0139 -2.0139 -1.9927 -1.9927 -1.8992 -1.8992 -1.8621 -1.8621 -1.8045 -1.8045 -1.7794 -1.7794 -1.7165 -1.7165 -1.6195 -1.6195 -1.5415 -1.5415 -1.4846 -1.4846 -1.4350 -1.4350 -1.4008 -1.4008 -1.3687 -1.3687 -1.3369 -1.3369 -1.2838 -1.2838 -1.2467 -1.2467 -1.2021 -1.2021 -1.1783 -1.1783 -1.0578 -1.0578 -0.9966 -0.9966 -0.9476 -0.9476 -0.9133 -0.9133 2.5816 2.5816 2.5942 2.5942 2.6812 2.6812 2.6897 2.6897 2.8079 2.8079 2.8233 2.8233 2.9005 2.9005 2.9113 2.9113 2.9762 2.9762 2.9898 2.9898 3.0112 3.0112 3.0210 3.0210 5.8262 5.8262 5.8538 5.8538 5.9038 5.9038 5.9204 5.9204 5.9284 5.9284 5.9542 5.9542 5.9845 5.9845 5.9869 5.9869 6.0734 6.0734 6.0820 6.0820 6.0915 6.0915 6.1030 6.1030 9.0411 9.0411 9.0512 9.0512 9.2026 9.2026 9.2117 9.2117 9.4477 9.4477 9.5227 9.5227 9.5997 9.5997 9.6408 9.6408 9.7106 9.7106 9.7787 9.7787 9.9300 9.9300 9.9347 9.9347 9.9906 9.9906 10.1059 10.1059 10.1719 10.1719 10.2328 10.2328 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1572-0.0000 ( 55954 PWs) bands (ev): -14.2580 -14.2580 -14.2504 -14.2504 -14.2461 -14.2461 -14.2443 -14.2443 -14.1907 -14.1907 -14.1865 -14.1865 -14.1628 -14.1628 -14.1611 -14.1611 -13.8647 -13.8647 -13.8643 -13.8643 -13.8449 -13.8449 -13.8448 -13.8448 -8.8023 -8.8023 -8.7984 -8.7984 -8.7947 -8.7947 -8.7912 -8.7912 -8.6027 -8.6027 -8.6007 -8.6007 -8.5832 -8.5832 -8.5826 -8.5826 -3.3270 -3.3270 -3.3027 -3.3027 -3.2725 -3.2725 -3.2483 -3.2483 -3.1922 -3.1922 -3.1764 -3.1764 -3.1529 -3.1529 -3.1094 -3.1094 -2.8703 -2.8703 -2.8346 -2.8346 -2.7682 -2.7682 -2.7278 -2.7278 -2.1072 -2.1072 -2.0570 -2.0570 -2.0100 -2.0100 -1.9420 -1.9420 -1.8838 -1.8838 -1.8610 -1.8610 -1.8314 -1.8314 -1.7929 -1.7929 -1.7327 -1.7327 -1.6820 -1.6820 -1.6146 -1.6146 -1.5606 -1.5606 -1.5254 -1.5254 -1.4778 -1.4778 -1.4405 -1.4405 -1.4186 -1.4186 -1.2641 -1.2641 -1.2063 -1.2063 -1.1704 -1.1704 -1.1600 -1.1600 -0.9410 -0.9410 -0.9112 -0.9112 -0.8761 -0.8761 -0.8571 -0.8571 2.6140 2.6140 2.6840 2.6840 2.7474 2.7474 2.7642 2.7642 2.7803 2.7803 2.7941 2.7941 2.8735 2.8735 2.8996 2.8996 2.9315 2.9315 2.9459 2.9459 2.9749 2.9749 3.0168 3.0168 5.8099 5.8099 5.8631 5.8631 5.8825 5.8825 5.9012 5.9012 5.9287 5.9287 5.9372 5.9372 5.9575 5.9575 5.9851 5.9851 6.0742 6.0742 6.0799 6.0799 6.0947 6.0947 6.0999 6.0999 9.1044 9.1044 9.2138 9.2138 9.2604 9.2604 9.3180 9.3180 9.5124 9.5124 9.5286 9.5286 9.5630 9.5630 9.5862 9.5862 9.6733 9.6733 9.6990 9.6990 9.7587 9.7587 9.8156 9.8156 10.0297 10.0297 10.0712 10.0712 10.0912 10.0912 10.1340 10.1340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1572 0.0909 ( 55995 PWs) bands (ev): -14.2564 -14.2564 -14.2527 -14.2527 -14.2454 -14.2454 -14.2445 -14.2445 -14.1895 -14.1895 -14.1874 -14.1874 -14.1624 -14.1624 -14.1615 -14.1615 -13.8646 -13.8646 -13.8644 -13.8644 -13.8448 -13.8448 -13.8448 -13.8448 -8.8017 -8.8017 -8.8000 -8.8000 -8.7932 -8.7932 -8.7916 -8.7916 -8.6023 -8.6023 -8.6012 -8.6012 -8.5830 -8.5830 -8.5827 -8.5827 -3.3217 -3.3217 -3.3058 -3.3058 -3.2671 -3.2671 -3.2536 -3.2536 -3.2019 -3.2019 -3.1811 -3.1811 -3.1400 -3.1400 -3.1115 -3.1115 -2.8615 -2.8615 -2.8431 -2.8431 -2.7578 -2.7578 -2.7368 -2.7368 -2.1023 -2.1023 -2.0689 -2.0689 -1.9990 -1.9990 -1.9590 -1.9590 -1.8802 -1.8802 -1.8635 -1.8635 -1.8217 -1.8217 -1.8039 -1.8039 -1.7190 -1.7190 -1.6826 -1.6826 -1.5947 -1.5947 -1.5684 -1.5684 -1.5135 -1.5135 -1.4870 -1.4870 -1.4500 -1.4500 -1.4277 -1.4277 -1.2591 -1.2591 -1.2140 -1.2140 -1.1748 -1.1748 -1.1460 -1.1460 -0.9377 -0.9377 -0.9229 -0.9229 -0.8720 -0.8720 -0.8566 -0.8566 2.6308 2.6308 2.6671 2.6671 2.7348 2.7348 2.7475 2.7475 2.7938 2.7938 2.8034 2.8034 2.8848 2.8848 2.9041 2.9041 2.9328 2.9328 2.9422 2.9422 2.9817 2.9817 3.0046 3.0046 5.8194 5.8194 5.8439 5.8439 5.8871 5.8871 5.9004 5.9004 5.9283 5.9283 5.9400 5.9400 5.9578 5.9578 5.9725 5.9725 6.0763 6.0763 6.0815 6.0815 6.0996 6.0996 6.1066 6.1066 9.1197 9.1197 9.1715 9.1715 9.2060 9.2060 9.2332 9.2332 9.4761 9.4761 9.5565 9.5565 9.5890 9.5890 9.6192 9.6192 9.6857 9.6857 9.7631 9.7631 9.8790 9.8790 9.9301 9.9301 9.9694 9.9694 10.0163 10.0163 10.1657 10.1657 10.2240 10.2240 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4131 ev ! total energy = -742.72128002 Ry Harris-Foulkes estimate = -742.72128003 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.18806728 Ry hartree contribution = 143.00848124 Ry xc contribution = -149.69289469 Ry ewald contribution = -587.84879929 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Cs3ClO.save init_run : 27.27s CPU 21.52s WALL ( 1 calls) electrons : 1439.93s CPU 1163.64s WALL ( 1 calls) Called by init_run: wfcinit : 23.73s CPU 18.65s WALL ( 1 calls) potinit : 0.32s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 1115.38s CPU 983.05s WALL ( 17 calls) sum_band : 285.37s CPU 147.21s WALL ( 17 calls) v_of_rho : 0.86s CPU 0.45s WALL ( 18 calls) v_h : 0.08s CPU 0.04s WALL ( 18 calls) v_xc : 0.78s CPU 0.41s WALL ( 18 calls) newd : 37.97s CPU 33.02s WALL ( 18 calls) mix_rho : 1.03s CPU 0.53s WALL ( 17 calls) Called by c_bands: init_us_2 : 8.08s CPU 4.19s WALL ( 560 calls) cegterg : 948.68s CPU 891.21s WALL ( 272 calls) Called by sum_band: sum_band:bec : 5.78s CPU 2.94s WALL ( 272 calls) addusdens : 4.64s CPU 3.12s WALL ( 17 calls) Called by *egterg: h_psi : 637.55s CPU 574.56s WALL ( 1462 calls) s_psi : 56.26s CPU 56.29s WALL ( 1462 calls) g_psi : 1.12s CPU 1.11s WALL ( 1174 calls) cdiaghg : 151.79s CPU 152.51s WALL ( 1446 calls) cegterg:over : 43.73s CPU 43.68s WALL ( 1174 calls) cegterg:upda : 39.88s CPU 40.21s WALL ( 1174 calls) cegterg:last : 13.22s CPU 13.27s WALL ( 272 calls) cdiaghg:chol : 5.30s CPU 5.42s WALL ( 1446 calls) cdiaghg:inve : 4.46s CPU 4.59s WALL ( 1446 calls) cdiaghg:para : 10.77s CPU 10.78s WALL ( 2892 calls) Called by h_psi: h_psi:vloc : 467.00s CPU 403.94s WALL ( 1462 calls) h_psi:vnl : 168.01s CPU 168.25s WALL ( 1462 calls) add_vuspsi : 87.16s CPU 87.36s WALL ( 1462 calls) General routines calbec : 163.73s CPU 123.11s WALL ( 1734 calls) fft : 3.55s CPU 1.90s WALL ( 542 calls) ffts : 0.99s CPU 0.52s WALL ( 140 calls) fftw : 627.86s CPU 480.64s WALL ( 663652 calls) interpolate : 1.88s CPU 1.02s WALL ( 140 calls) Parallel routines fft_scatter : 398.48s CPU 342.33s WALL ( 664334 calls) PWSCF : 25m 7.34s CPU 20m34.22s WALL This run was terminated on: 0:30:27 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=