Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:14:15 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 62 17 2914 2914 437 Max 64 64 18 2917 2917 442 Sum 4491 4491 1277 209853 209853 31637 bravais-lattice index = 14 lattice parameter (alat) = 15.5917 a.u. unit-cell volume = 2170.4120 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 15.591698 celldm(2)= 1.000000 celldm(3)= 0.789987 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.688917 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.688917 0.724840 0.000000 ) a(3) = ( 0.000000 0.000000 0.789987 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.950440 -0.000000 ) b(2) = ( 0.000000 1.379615 -0.000000 ) b(3) = ( 0.000000 0.000000 1.265844 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ag 11.00 107.86820 Ag( 1.00) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3164610), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6329221), wk = 0.0156250 k( 4) = ( 0.0000000 0.3449037 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3449037 0.3164610), wk = 0.0625000 k( 6) = ( 0.0000000 0.3449037 -0.6329221), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6898074 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6898074 0.3164610), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6898074 -0.6329221), wk = 0.0156250 k( 10) = ( 0.2500000 0.2376101 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2376101 0.3164610), wk = 0.0625000 k( 12) = ( 0.2500000 0.2376101 -0.6329221), wk = 0.0312500 k( 13) = ( 0.2500000 0.5825138 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5825138 0.3164610), wk = 0.0625000 k( 15) = ( 0.2500000 0.5825138 -0.6329221), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4521973 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4521973 0.3164610), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4521973 -0.6329221), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1072936 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1072936 0.3164610), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1072936 -0.6329221), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4752202 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4752202 0.3164610), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4752202 -0.6329221), wk = 0.0156250 k( 25) = ( -0.5000000 -0.1303165 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.1303165 0.3164610), wk = 0.0625000 k( 27) = ( -0.5000000 -0.1303165 -0.6329221), wk = 0.0312500 k( 28) = ( -0.5000000 -1.1650277 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.1650277 0.3164610), wk = 0.0312500 k( 30) = ( -0.5000000 -1.1650277 -0.6329221), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 209853 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 752, 82) NL pseudopotentials 1.97 Mb ( 376, 344) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2914) G-vector shells 0.01 Mb ( 1488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.76 Mb ( 752, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.86 Mb ( 344, 2, 82) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 67.91979, renormalised to 68.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 66.7 secs total energy = -371.88629525 Ry Harris-Foulkes estimate = -372.07732367 Ry estimated scf accuracy < 0.28283374 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 5.6 total cpu time spent up to now is 99.8 secs total energy = -371.84960087 Ry Harris-Foulkes estimate = -372.06505134 Ry estimated scf accuracy < 0.47452432 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 4.2 total cpu time spent up to now is 127.7 secs total energy = -371.93712124 Ry Harris-Foulkes estimate = -372.02037055 Ry estimated scf accuracy < 0.29740044 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 148.6 secs total energy = -371.98031954 Ry Harris-Foulkes estimate = -371.98254293 Ry estimated scf accuracy < 0.00680217 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.7 total cpu time spent up to now is 178.0 secs total energy = -371.98182907 Ry Harris-Foulkes estimate = -371.98243465 Ry estimated scf accuracy < 0.00164585 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 3.3 total cpu time spent up to now is 204.2 secs total energy = -371.98210465 Ry Harris-Foulkes estimate = -371.98224762 Ry estimated scf accuracy < 0.00036635 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 228.0 secs total energy = -371.98218161 Ry Harris-Foulkes estimate = -371.98218484 Ry estimated scf accuracy < 0.00000892 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 4.1 total cpu time spent up to now is 260.7 secs total energy = -371.98218637 Ry Harris-Foulkes estimate = -371.98218742 Ry estimated scf accuracy < 0.00000310 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 2.5 total cpu time spent up to now is 286.1 secs total energy = -371.98218682 Ry Harris-Foulkes estimate = -371.98218702 Ry estimated scf accuracy < 0.00000061 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-10, avg # of iterations = 2.9 total cpu time spent up to now is 310.4 secs total energy = -371.98218693 Ry Harris-Foulkes estimate = -371.98218696 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.7 total cpu time spent up to now is 336.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26259 PWs) bands (ev): -14.8077 -14.8077 -14.7487 -14.7487 -5.2446 -5.2446 -4.8532 -4.8532 -4.7040 -4.7040 -4.6058 -4.6058 -3.7057 -3.7057 -3.4342 -3.4342 -2.4351 -2.4351 -2.1772 -2.1772 -2.0192 -2.0192 -1.9991 -1.9991 0.8641 0.8641 1.0786 1.0786 1.1351 1.1351 1.2900 1.2900 1.3808 1.3808 1.4338 1.4338 1.5064 1.5064 1.6246 1.6246 1.8435 1.8435 2.0144 2.0144 2.2972 2.2972 2.6878 2.6878 3.2559 3.2559 3.5072 3.5072 3.6659 3.6659 3.7831 3.7831 3.9338 3.9338 4.1626 4.1626 4.5676 4.5676 4.8167 4.8167 4.9895 4.9895 5.1817 5.1817 7.2181 7.2181 7.5313 7.5313 7.6760 7.6760 7.7748 7.7748 7.8029 7.8029 7.9738 7.9738 8.4187 8.4187 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 0.0000 0.0000 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 0.3165 ( 26213 PWs) bands (ev): -14.7993 -14.7993 -14.7565 -14.7565 -5.2034 -5.2032 -4.8232 -4.8218 -4.8063 -4.8056 -4.6291 -4.6262 -3.6462 -3.6438 -3.4659 -3.4652 -2.3446 -2.3439 -2.1722 -2.1700 -2.0656 -2.0621 -2.0421 -2.0408 0.9390 0.9394 1.0607 1.1220 1.1221 1.1527 1.2483 1.3198 1.3221 1.4019 1.4139 1.5089 1.5433 1.5922 1.6581 1.6734 1.7712 1.9464 2.0009 2.0533 2.1862 2.3278 2.6619 2.6992 3.0194 3.1718 3.4573 3.5303 3.7068 3.7337 3.8279 3.9072 3.9216 4.0177 4.1172 4.1585 4.3996 4.4949 4.4992 4.5677 4.8354 4.8457 5.3151 5.4096 7.2015 7.2017 7.5070 7.5451 7.6569 7.6766 7.7518 7.7693 8.0305 8.0899 8.5562 8.5697 9.0640 9.0759 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 0.0000 0.0000 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 0.0000-0.6329 ( 26248 PWs) bands (ev): -14.7842 -14.7842 -14.7709 -14.7709 -5.1250 -5.1250 -4.9667 -4.9667 -4.7188 -4.7188 -4.6909 -4.6909 -3.5603 -3.5603 -3.5307 -3.5307 -2.2144 -2.2144 -2.1573 -2.1573 -2.1214 -2.1214 -2.1155 -2.1155 0.9580 0.9580 1.0666 1.0666 1.1687 1.1687 1.3338 1.3338 1.3976 1.3976 1.4163 1.4163 1.6704 1.6704 1.7309 1.7309 1.8653 1.8653 1.9767 1.9767 2.3566 2.3566 2.6007 2.6007 2.9389 2.9389 3.5353 3.5353 3.6978 3.6978 3.9350 3.9350 4.0518 4.0518 4.0709 4.0709 4.1836 4.1836 4.2593 4.2593 4.9126 4.9126 5.5493 5.5493 7.1594 7.1594 7.6237 7.6237 7.6899 7.6899 7.7554 7.7554 8.2573 8.2573 8.9608 8.9608 9.2989 9.2989 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 0.0000 0.0000 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 0.3449-0.0000 ( 26237 PWs) bands (ev): -14.7987 -14.7987 -14.7570 -14.7570 -5.2002 -5.2000 -4.8166 -4.8144 -4.7732 -4.7685 -4.6819 -4.6781 -3.6465 -3.6438 -3.4664 -3.4659 -2.3484 -2.3468 -2.1787 -2.1749 -2.0646 -2.0592 -2.0376 -2.0368 0.9517 0.9640 1.0585 1.1276 1.1423 1.1748 1.2525 1.3238 1.3361 1.3933 1.4140 1.5048 1.5195 1.5933 1.6708 1.6929 1.7620 1.8886 1.9889 2.0785 2.2828 2.4367 2.7067 2.7388 3.2179 3.3274 3.3900 3.4496 3.6636 3.7025 3.7646 3.7985 3.8229 3.8378 4.1105 4.2505 4.2882 4.3859 4.5636 4.6516 4.7631 4.7818 5.1221 5.2005 7.3289 7.3471 7.5037 7.5611 7.6023 7.6385 7.7706 7.7942 7.8809 7.9684 8.6208 8.6455 9.0419 9.0610 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 0.0000 0.0000 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 0.3449 0.3165 ( 26212 PWs) bands (ev): -14.7926 -14.7926 -14.7624 -14.7624 -5.1649 -5.1643 -4.8666 -4.8639 -4.7863 -4.7830 -4.6957 -4.6921 -3.6035 -3.6005 -3.4860 -3.4842 -2.2898 -2.2869 -2.1702 -2.1676 -2.1318 -2.1295 -2.0156 -2.0131 1.0168 1.0263 1.0731 1.1319 1.1816 1.2228 1.2442 1.2817 1.4005 1.4065 1.4581 1.5338 1.5645 1.5861 1.6820 1.7116 1.7981 1.9166 2.0451 2.0677 2.2093 2.2687 2.6252 2.6874 2.9706 2.9946 3.4498 3.5426 3.6113 3.7305 3.7651 3.8240 3.9068 3.9220 3.9824 4.0981 4.1631 4.2188 4.7652 4.8205 4.9248 4.9641 5.1724 5.2621 7.2986 7.3474 7.5028 7.5354 7.6771 7.7439 7.8482 7.9063 7.9358 8.0222 8.6834 8.6979 9.3834 9.4122 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 0.0000 0.0000 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 0.3449-0.6329 ( 26210 PWs) bands (ev): -14.7818 -14.7818 -14.7724 -14.7724 -5.1001 -5.0990 -4.9799 -4.9777 -4.7476 -4.7431 -4.7195 -4.7191 -3.5527 -3.5390 -3.5318 -3.5192 -2.2379 -2.2355 -2.2175 -2.2018 -2.0812 -2.0761 -2.0545 -2.0510 1.0318 1.0417 1.1212 1.1338 1.1981 1.2131 1.3476 1.3642 1.3859 1.4173 1.4645 1.4852 1.6261 1.6476 1.7346 1.7871 1.8894 1.9431 1.9969 2.0025 2.2935 2.3000 2.4560 2.4622 2.7458 2.8078 3.3237 3.3972 3.6259 3.6763 3.7797 3.8424 3.8959 3.9709 4.0934 4.1310 4.1418 4.2412 4.7637 4.8383 4.9901 5.0170 5.3224 5.3938 7.3289 7.3819 7.4537 7.4787 7.7634 7.7947 7.8857 7.9145 8.0803 8.1224 8.9921 9.0427 9.1499 9.1671 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 0.0000 0.0000 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 = 0.0000-0.6898 0.0000 ( 26234 PWs) bands (ev): -14.7776 -14.7776 -14.7775 -14.7775 -5.0818 -5.0818 -4.9406 -4.9406 -4.7628 -4.7628 -4.7423 -4.7423 -3.5422 -3.5422 -3.5408 -3.5408 -2.1944 -2.1944 -2.1915 -2.1915 -2.1093 -2.1093 -2.1015 -2.1015 0.9937 0.9937 1.1066 1.1066 1.1604 1.1604 1.3400 1.3400 1.4025 1.4025 1.4256 1.4256 1.6515 1.6515 1.7246 1.7246 1.8325 1.8325 1.9788 1.9788 2.4516 2.4516 2.7419 2.7419 3.0429 3.0429 3.3906 3.3906 3.6370 3.6370 3.8205 3.8205 3.9524 3.9524 4.0082 4.0082 4.2375 4.2375 4.4567 4.4567 4.7823 4.7823 5.1757 5.1757 7.3765 7.3765 7.5833 7.5833 7.7683 7.7683 7.8508 7.8508 7.9237 7.9237 9.3168 9.3168 9.3796 9.3796 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 0.0000 0.0000 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 = 0.0000-0.6898 0.3165 ( 26202 PWs) bands (ev): -14.7771 -14.7771 -14.7771 -14.7771 -5.0619 -5.0596 -4.9660 -4.9619 -4.7818 -4.7784 -4.7614 -4.7562 -3.5366 -3.5350 -3.5259 -3.5240 -2.2263 -2.2263 -2.2123 -2.2119 -2.0676 -2.0672 -2.0593 -2.0579 1.0386 1.0669 1.1391 1.1417 1.1965 1.2242 1.3591 1.3637 1.3978 1.4339 1.4722 1.5078 1.6270 1.6328 1.7251 1.7793 1.8814 1.9211 2.0052 2.0087 2.2506 2.2719 2.4687 2.4853 2.7378 2.8145 3.2536 3.3125 3.6884 3.7406 3.7865 3.8018 3.9688 3.9747 4.0892 4.0988 4.1873 4.2512 4.8021 4.8513 5.0192 5.0219 5.1703 5.2244 7.4175 7.4366 7.5034 7.5038 7.7971 7.7975 7.9260 7.9460 8.0013 8.0271 9.0065 9.0173 9.0587 9.0859 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 0.0000 0.0000 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 = 0.0000-0.6898-0.6329 ( 26232 PWs) bands (ev): -14.7767 -14.7767 -14.7767 -14.7767 -5.0399 -5.0399 -4.9906 -4.9906 -4.8135 -4.8135 -4.7503 -4.7503 -3.5325 -3.5325 -3.5137 -3.5137 -2.2527 -2.2527 -2.2368 -2.2368 -2.0198 -2.0198 -2.0176 -2.0176 1.0702 1.0702 1.1699 1.1699 1.3383 1.3383 1.3699 1.3699 1.4914 1.4914 1.5200 1.5200 1.6220 1.6220 1.8083 1.8083 1.9520 1.9520 2.0293 2.0293 2.0804 2.0804 2.1953 2.1953 2.5938 2.5938 3.1412 3.1412 3.7023 3.7023 3.9063 3.9063 3.9878 3.9878 4.1440 4.1440 4.1760 4.1760 4.9807 4.9807 5.2105 5.2105 5.4158 5.4158 7.5137 7.5137 7.5974 7.5974 7.6888 7.6888 7.9085 7.9085 8.0561 8.0561 8.8098 8.8098 8.8799 8.8799 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 0.0000 0.0000 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 0.2376-0.0000 ( 26237 PWs) bands (ev): -14.7987 -14.7987 -14.7570 -14.7570 -5.2002 -5.2000 -4.8166 -4.8144 -4.7732 -4.7685 -4.6819 -4.6781 -3.6465 -3.6438 -3.4664 -3.4659 -2.3484 -2.3468 -2.1787 -2.1749 -2.0646 -2.0592 -2.0376 -2.0368 0.9517 0.9640 1.0585 1.1276 1.1423 1.1748 1.2525 1.3238 1.3361 1.3933 1.4140 1.5048 1.5195 1.5933 1.6708 1.6929 1.7620 1.8886 1.9889 2.0785 2.2828 2.4367 2.7067 2.7388 3.2179 3.3274 3.3900 3.4496 3.6636 3.7025 3.7646 3.7985 3.8229 3.8378 4.1105 4.2505 4.2882 4.3859 4.5636 4.6516 4.7631 4.7818 5.1221 5.2005 7.3289 7.3471 7.5037 7.5611 7.6023 7.6385 7.7706 7.7942 7.8809 7.9684 8.6208 8.6455 9.0419 9.0610 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 0.0000 0.0000 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 0.2376 0.3165 ( 26212 PWs) bands (ev): -14.7926 -14.7926 -14.7624 -14.7624 -5.1649 -5.1643 -4.8666 -4.8639 -4.7863 -4.7830 -4.6957 -4.6921 -3.6035 -3.6005 -3.4860 -3.4842 -2.2898 -2.2869 -2.1702 -2.1676 -2.1318 -2.1295 -2.0156 -2.0131 1.0168 1.0263 1.0731 1.1319 1.1816 1.2228 1.2442 1.2817 1.4005 1.4065 1.4581 1.5338 1.5645 1.5861 1.6820 1.7116 1.7981 1.9166 2.0451 2.0677 2.2093 2.2687 2.6252 2.6874 2.9706 2.9946 3.4498 3.5426 3.6113 3.7305 3.7651 3.8240 3.9068 3.9220 3.9824 4.0981 4.1631 4.2188 4.7652 4.8205 4.9248 4.9641 5.1724 5.2621 7.2986 7.3474 7.5028 7.5354 7.6771 7.7439 7.8482 7.9063 7.9358 8.0222 8.6834 8.6979 9.3834 9.4122 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 0.0000 0.0000 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 0.2376-0.6329 ( 26210 PWs) bands (ev): -14.7818 -14.7818 -14.7724 -14.7724 -5.1001 -5.0990 -4.9799 -4.9777 -4.7476 -4.7431 -4.7195 -4.7191 -3.5527 -3.5390 -3.5318 -3.5192 -2.2379 -2.2355 -2.2175 -2.2018 -2.0812 -2.0761 -2.0545 -2.0510 1.0318 1.0417 1.1212 1.1338 1.1981 1.2131 1.3476 1.3642 1.3859 1.4173 1.4645 1.4852 1.6261 1.6476 1.7346 1.7871 1.8894 1.9431 1.9969 2.0025 2.2935 2.3000 2.4560 2.4622 2.7458 2.8078 3.3237 3.3972 3.6259 3.6763 3.7797 3.8424 3.8959 3.9709 4.0934 4.1310 4.1418 4.2412 4.7637 4.8383 4.9901 5.0170 5.3224 5.3938 7.3289 7.3819 7.4537 7.4787 7.7634 7.7947 7.8857 7.9145 8.0803 8.1224 8.9921 9.0427 9.1499 9.1671 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 0.0000 0.0000 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 0.5825-0.0000 ( 26204 PWs) bands (ev): -14.7776 -14.7776 -14.7775 -14.7775 -5.0882 -5.0878 -4.9040 -4.9033 -4.8363 -4.8321 -4.7036 -4.6995 -3.5471 -3.5459 -3.5375 -3.5359 -2.1948 -2.1932 -2.1924 -2.1908 -2.1141 -2.1073 -2.1036 -2.0976 0.9843 1.0020 1.0757 1.1268 1.1595 1.1745 1.3339 1.3425 1.3907 1.4057 1.4173 1.4526 1.6415 1.6522 1.7187 1.7340 1.8122 1.8580 1.9708 1.9875 2.3844 2.4763 2.6680 2.8488 3.0652 3.0911 3.3146 3.3549 3.6816 3.7149 3.8439 3.8443 3.8925 3.9614 3.9660 4.0341 4.2045 4.2162 4.4730 4.4947 4.6591 4.6858 5.2404 5.2899 7.3698 7.3917 7.5298 7.5834 7.7682 7.8114 7.8436 7.8467 7.9196 7.9374 9.1603 9.2032 9.5027 9.5350 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 0.0000 0.0000 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 0.5825 0.3165 ( 26211 PWs) bands (ev): -14.7771 -14.7771 -14.7771 -14.7771 -5.0730 -5.0710 -4.9132 -4.9037 -4.8730 -4.8631 -4.7176 -4.7120 -3.5416 -3.5383 -3.5223 -3.5196 -2.2321 -2.2267 -2.2102 -2.2072 -2.0682 -2.0671 -2.0613 -2.0563 1.0377 1.0632 1.1358 1.1442 1.1988 1.2248 1.3603 1.3642 1.3950 1.4365 1.4743 1.5186 1.6213 1.6348 1.7257 1.7794 1.8749 1.9258 2.0031 2.0112 2.2219 2.2739 2.4383 2.4490 2.7955 2.8628 3.2718 3.3784 3.6495 3.7031 3.7814 3.8303 3.9032 3.9927 4.0730 4.1296 4.1450 4.2822 4.7678 4.8373 4.9536 5.0103 5.2180 5.2844 7.4302 7.4569 7.4913 7.5318 7.8308 7.8552 7.9278 7.9385 7.9861 8.0459 8.8116 8.8333 9.1233 9.1842 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 0.0000 0.0000 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 0.5825-0.6329 ( 26158 PWs) bands (ev): -14.7767 -14.7767 -14.7767 -14.7767 -5.0421 -5.0383 -4.9898 -4.9886 -4.8171 -4.8153 -4.7516 -4.7462 -3.5335 -3.5305 -3.5171 -3.5105 -2.2530 -2.2514 -2.2406 -2.2327 -2.0205 -2.0197 -2.0193 -2.0169 1.0693 1.0712 1.1684 1.1721 1.3331 1.3434 1.3681 1.3738 1.4856 1.4934 1.5115 1.5387 1.6031 1.6326 1.8125 1.8187 1.9377 1.9430 2.0194 2.0297 2.0739 2.0789 2.1708 2.1802 2.6332 2.6379 3.1708 3.1969 3.6538 3.6732 3.8363 3.9335 3.9680 4.0140 4.1113 4.1412 4.1535 4.2151 4.9570 5.0154 5.1964 5.2222 5.3983 5.4299 7.4998 7.5149 7.6761 7.6816 7.7335 7.7504 7.8752 7.9214 8.0055 8.0619 8.8045 8.8128 8.8576 8.8616 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 0.0000 0.0000 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 = 0.2500-0.4522 0.0000 ( 26235 PWs) bands (ev): -14.7986 -14.7986 -14.7571 -14.7571 -5.2014 -5.2011 -4.8291 -4.8261 -4.8133 -4.8087 -4.6368 -4.6335 -3.6457 -3.6437 -3.4632 -3.4629 -2.3449 -2.3427 -2.1754 -2.1734 -2.0571 -2.0511 -2.0263 -2.0253 0.9590 1.0042 1.0437 1.1092 1.1263 1.1762 1.2335 1.3011 1.3278 1.3666 1.4044 1.4791 1.5277 1.5470 1.6767 1.7059 1.7388 1.9333 2.0021 2.0580 2.1960 2.3487 2.9026 2.9821 3.0948 3.2197 3.4500 3.4742 3.5907 3.7094 3.8022 3.8146 3.8691 3.9561 4.1175 4.2051 4.2528 4.3914 4.6332 4.7104 4.7771 4.8294 5.0050 5.0670 7.2509 7.2839 7.4835 7.5017 7.6649 7.6987 7.7554 7.7631 7.8568 7.8758 8.8366 8.9091 9.2455 9.2623 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 0.0000 0.0000 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 = 0.2500-0.4522 0.3165 ( 26232 PWs) bands (ev): -14.7925 -14.7925 -14.7624 -14.7624 -5.1287 -5.1283 -4.8665 -4.8647 -4.8462 -4.8429 -4.6949 -4.6909 -3.6031 -3.6006 -3.4740 -3.4731 -2.2896 -2.2865 -2.1681 -2.1621 -2.1175 -2.1143 -2.0083 -2.0069 1.0170 1.0502 1.0787 1.1335 1.1831 1.2197 1.2528 1.3109 1.3766 1.4068 1.4607 1.5283 1.5420 1.5723 1.6851 1.7033 1.7818 1.9117 2.0423 2.0689 2.2070 2.2664 2.6726 2.8293 2.9226 3.0006 3.3672 3.4205 3.6169 3.7162 3.7548 3.8274 3.9053 3.9485 4.0004 4.1180 4.3028 4.3418 4.6986 4.7961 4.9094 4.9797 5.0670 5.1487 7.3562 7.3965 7.5158 7.5444 7.6596 7.6720 7.8540 7.9006 7.9916 8.0294 8.6323 8.6430 9.0876 9.0952 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 0.0000 0.0000 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 = 0.2500-0.4522-0.6329 ( 26190 PWs) bands (ev): -14.7818 -14.7818 -14.7724 -14.7724 -5.0167 -5.0138 -4.9214 -4.9151 -4.8653 -4.8634 -4.7885 -4.7853 -3.5404 -3.5292 -3.5202 -3.5079 -2.2279 -2.2236 -2.2047 -2.1921 -2.0799 -2.0737 -2.0516 -2.0475 1.0336 1.0695 1.1486 1.1595 1.2126 1.2426 1.3516 1.3760 1.4148 1.4422 1.4732 1.5172 1.6227 1.6361 1.7417 1.7837 1.8742 1.9180 1.9912 2.0011 2.1788 2.2255 2.4677 2.5077 2.7632 2.8460 3.2453 3.2999 3.6821 3.7290 3.7963 3.8646 3.9408 4.0035 4.0900 4.1214 4.2194 4.2617 4.7504 4.8408 4.9535 5.0388 5.0633 5.1718 7.4613 7.4958 7.5319 7.5798 7.7135 7.7309 7.9893 8.0160 8.0472 8.0959 8.8003 8.8220 9.0005 9.0406 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 0.0000 0.0000 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 = 0.2500-0.1073-0.0000 ( 26261 PWs) bands (ev): -14.8076 -14.8076 -14.7487 -14.7487 -5.2703 -5.2701 -4.8275 -4.8271 -4.7052 -4.7014 -4.6085 -4.6042 -3.7062 -3.7053 -3.4384 -3.4381 -2.4369 -2.4332 -2.1776 -2.1764 -2.0115 -2.0114 -1.9979 -1.9976 0.8984 0.9016 1.0580 1.0675 1.1309 1.1333 1.2783 1.2900 1.3114 1.3393 1.4223 1.4373 1.4942 1.5045 1.6337 1.6674 1.8140 1.8695 1.9705 2.0386 2.2880 2.2977 2.8572 2.8730 3.2308 3.3180 3.4903 3.4914 3.6778 3.6912 3.7534 3.8628 3.9067 3.9432 4.1085 4.2759 4.5008 4.5015 4.7108 4.7221 4.9686 4.9843 4.9853 5.0184 6.9950 6.9977 7.5716 7.6051 7.6201 7.6890 7.7466 7.7616 7.8159 7.9291 8.2264 8.2299 8.5768 8.5773 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 0.0000 0.0000 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 = 0.2500-0.1073 0.3165 ( 26238 PWs) bands (ev): -14.7992 -14.7992 -14.7565 -14.7565 -5.2018 -5.2013 -4.8204 -4.8176 -4.7987 -4.7943 -4.6562 -4.6521 -3.6467 -3.6440 -3.4638 -3.4630 -2.3476 -2.3458 -2.1743 -2.1709 -2.0598 -2.0561 -2.0343 -2.0326 0.9476 0.9700 1.0540 1.1294 1.1405 1.1670 1.2478 1.3100 1.3299 1.3778 1.4243 1.4762 1.5114 1.5830 1.6834 1.6974 1.7602 1.9068 1.9842 2.0719 2.2335 2.3959 2.8036 2.8510 3.1428 3.2678 3.4166 3.4693 3.6327 3.7341 3.7559 3.8461 3.8760 3.9265 4.0770 4.1980 4.2966 4.3980 4.5325 4.6583 4.7508 4.7869 5.1158 5.1983 7.2164 7.2334 7.5178 7.6001 7.6293 7.6467 7.7659 7.7999 7.9094 7.9613 8.7423 8.8129 9.0605 9.1090 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 0.0000 0.0000 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 = 0.2500-0.1073-0.6329 ( 26246 PWs) bands (ev): -14.7842 -14.7842 -14.7709 -14.7709 -5.0879 -5.0860 -4.9331 -4.9326 -4.7761 -4.7726 -4.7348 -4.7342 -3.5562 -3.5556 -3.5266 -3.5242 -2.2134 -2.2131 -2.1600 -2.1579 -2.1164 -2.1158 -2.1088 -2.1077 0.9757 0.9837 1.1018 1.1069 1.1690 1.1726 1.3347 1.3455 1.3953 1.4041 1.4142 1.4209 1.6447 1.6783 1.7093 1.7499 1.8401 1.8433 1.9598 1.9739 2.4412 2.4547 2.7399 2.7598 3.0401 3.0518 3.3620 3.3624 3.6649 3.6977 3.7978 3.8662 3.9613 3.9652 4.0050 4.0054 4.2039 4.2875 4.3737 4.4619 4.7104 4.7393 5.2130 5.2808 7.3147 7.3303 7.5679 7.5732 7.6405 7.6923 7.8616 7.8667 8.0757 8.1198 9.2100 9.2151 9.4215 9.4509 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 0.0000 0.0000 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 =-0.5000-0.4752 0.0000 ( 26234 PWs) bands (ev): -14.7776 -14.7776 -14.7775 -14.7775 -5.0818 -5.0818 -4.9406 -4.9406 -4.7628 -4.7628 -4.7423 -4.7423 -3.5422 -3.5422 -3.5408 -3.5408 -2.1944 -2.1944 -2.1915 -2.1915 -2.1093 -2.1093 -2.1015 -2.1015 0.9937 0.9937 1.1066 1.1066 1.1604 1.1604 1.3400 1.3400 1.4025 1.4025 1.4256 1.4256 1.6515 1.6515 1.7246 1.7246 1.8325 1.8325 1.9788 1.9788 2.4516 2.4516 2.7419 2.7419 3.0429 3.0429 3.3906 3.3906 3.6370 3.6370 3.8205 3.8205 3.9524 3.9524 4.0082 4.0082 4.2375 4.2375 4.4567 4.4567 4.7823 4.7823 5.1757 5.1757 7.3765 7.3765 7.5833 7.5833 7.7683 7.7683 7.8508 7.8508 7.9237 7.9237 9.3168 9.3168 9.3796 9.3796 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 0.0000 0.0000 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 =-0.5000-0.4752 0.3165 ( 26202 PWs) bands (ev): -14.7771 -14.7771 -14.7771 -14.7771 -5.0619 -5.0596 -4.9660 -4.9619 -4.7818 -4.7784 -4.7614 -4.7562 -3.5366 -3.5350 -3.5259 -3.5240 -2.2263 -2.2263 -2.2123 -2.2119 -2.0676 -2.0672 -2.0593 -2.0579 1.0386 1.0669 1.1391 1.1417 1.1965 1.2242 1.3591 1.3637 1.3978 1.4339 1.4722 1.5078 1.6270 1.6328 1.7251 1.7793 1.8814 1.9211 2.0052 2.0087 2.2506 2.2719 2.4687 2.4853 2.7378 2.8145 3.2536 3.3125 3.6884 3.7406 3.7865 3.8018 3.9688 3.9747 4.0892 4.0988 4.1873 4.2512 4.8021 4.8513 5.0192 5.0219 5.1703 5.2244 7.4175 7.4366 7.5034 7.5038 7.7971 7.7975 7.9260 7.9460 8.0013 8.0271 9.0065 9.0173 9.0587 9.0859 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 0.0000 0.0000 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 =-0.5000-0.4752-0.6329 ( 26232 PWs) bands (ev): -14.7767 -14.7767 -14.7767 -14.7767 -5.0399 -5.0399 -4.9906 -4.9906 -4.8135 -4.8135 -4.7503 -4.7503 -3.5325 -3.5325 -3.5137 -3.5137 -2.2527 -2.2527 -2.2368 -2.2368 -2.0198 -2.0198 -2.0176 -2.0176 1.0702 1.0702 1.1699 1.1699 1.3383 1.3383 1.3699 1.3699 1.4914 1.4914 1.5200 1.5200 1.6220 1.6220 1.8083 1.8083 1.9520 1.9520 2.0293 2.0293 2.0804 2.0804 2.1953 2.1953 2.5938 2.5938 3.1412 3.1412 3.7023 3.7023 3.9063 3.9063 3.9878 3.9878 4.1440 4.1440 4.1760 4.1760 4.9807 4.9807 5.2105 5.2105 5.4158 5.4158 7.5137 7.5137 7.5974 7.5974 7.6888 7.6888 7.9085 7.9085 8.0561 8.0561 8.8098 8.8098 8.8799 8.8799 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 0.0000 0.0000 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 =-0.5000-0.1303 0.0000 ( 26235 PWs) bands (ev): -14.7986 -14.7986 -14.7571 -14.7571 -5.2014 -5.2011 -4.8291 -4.8261 -4.8133 -4.8087 -4.6368 -4.6335 -3.6457 -3.6437 -3.4632 -3.4629 -2.3449 -2.3427 -2.1754 -2.1734 -2.0571 -2.0511 -2.0263 -2.0253 0.9590 1.0042 1.0437 1.1092 1.1263 1.1762 1.2335 1.3011 1.3278 1.3666 1.4044 1.4791 1.5277 1.5470 1.6767 1.7059 1.7388 1.9333 2.0021 2.0580 2.1960 2.3487 2.9026 2.9821 3.0948 3.2197 3.4500 3.4742 3.5907 3.7094 3.8022 3.8146 3.8691 3.9561 4.1175 4.2051 4.2528 4.3914 4.6332 4.7104 4.7771 4.8294 5.0050 5.0670 7.2509 7.2839 7.4835 7.5017 7.6649 7.6987 7.7554 7.7631 7.8568 7.8758 8.8366 8.9091 9.2455 9.2623 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 0.0000 0.0000 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 =-0.5000-0.1303 0.3165 ( 26232 PWs) bands (ev): -14.7925 -14.7925 -14.7624 -14.7624 -5.1287 -5.1283 -4.8665 -4.8647 -4.8462 -4.8429 -4.6949 -4.6909 -3.6031 -3.6006 -3.4740 -3.4731 -2.2896 -2.2865 -2.1681 -2.1621 -2.1175 -2.1143 -2.0083 -2.0069 1.0170 1.0502 1.0787 1.1335 1.1831 1.2197 1.2528 1.3109 1.3766 1.4068 1.4607 1.5283 1.5420 1.5723 1.6851 1.7033 1.7818 1.9117 2.0423 2.0689 2.2070 2.2664 2.6726 2.8293 2.9226 3.0006 3.3672 3.4205 3.6169 3.7162 3.7548 3.8274 3.9053 3.9485 4.0004 4.1180 4.3028 4.3418 4.6986 4.7961 4.9094 4.9797 5.0670 5.1487 7.3562 7.3965 7.5158 7.5444 7.6596 7.6720 7.8540 7.9006 7.9916 8.0294 8.6323 8.6430 9.0876 9.0952 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 0.0000 0.0000 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 =-0.5000-0.1303-0.6329 ( 26190 PWs) bands (ev): -14.7818 -14.7818 -14.7724 -14.7724 -5.0167 -5.0138 -4.9214 -4.9151 -4.8653 -4.8634 -4.7885 -4.7853 -3.5404 -3.5292 -3.5202 -3.5079 -2.2279 -2.2236 -2.2047 -2.1921 -2.0799 -2.0737 -2.0516 -2.0475 1.0336 1.0695 1.1486 1.1595 1.2126 1.2426 1.3516 1.3760 1.4148 1.4422 1.4732 1.5172 1.6227 1.6361 1.7417 1.7837 1.8742 1.9180 1.9912 2.0011 2.1788 2.2255 2.4677 2.5077 2.7632 2.8460 3.2453 3.2999 3.6821 3.7290 3.7963 3.8646 3.9408 4.0035 4.0900 4.1214 4.2194 4.2617 4.7504 4.8408 4.9535 5.0388 5.0633 5.1718 7.4613 7.4958 7.5319 7.5798 7.7135 7.7309 7.9893 8.0160 8.0472 8.0959 8.8003 8.8220 9.0005 9.0407 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 0.0000 0.0000 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 =-0.5000-1.1650 0.0000 ( 26238 PWs) bands (ev): -14.8075 -14.8075 -14.7487 -14.7487 -5.2930 -5.2930 -4.8042 -4.8042 -4.7027 -4.7027 -4.6069 -4.6069 -3.7057 -3.7057 -3.4422 -3.4422 -2.4350 -2.4350 -2.1768 -2.1768 -2.0036 -2.0036 -1.9964 -1.9964 0.9496 0.9496 1.0289 1.0289 1.1315 1.1315 1.2606 1.2606 1.2861 1.2861 1.4295 1.4295 1.4970 1.4970 1.6686 1.6686 1.8295 1.8295 2.0154 2.0154 2.2912 2.2912 3.0927 3.0927 3.3104 3.3104 3.5245 3.5245 3.5983 3.5983 3.8148 3.8148 3.8979 3.8979 4.1931 4.1931 4.4519 4.4519 4.5438 4.5438 4.9479 4.9479 4.9872 4.9872 6.8178 6.8178 7.4949 7.4949 7.5601 7.5601 7.6805 7.6805 7.9948 7.9948 8.4717 8.4717 9.3981 9.3982 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 0.0000 0.0000 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 =-0.5000-1.1650 0.3165 ( 26252 PWs) bands (ev): -14.7991 -14.7991 -14.7565 -14.7565 -5.1997 -5.1995 -4.8288 -4.8283 -4.7591 -4.7588 -4.6961 -4.6956 -3.6471 -3.6442 -3.4614 -3.4611 -2.3500 -2.3485 -2.1762 -2.1718 -2.0545 -2.0508 -2.0256 -2.0239 0.9582 1.0036 1.0536 1.1370 1.1382 1.1850 1.2509 1.2910 1.3469 1.3828 1.3995 1.4454 1.5010 1.5716 1.7061 1.7149 1.7445 1.8726 1.9768 2.0815 2.3001 2.4582 2.9874 3.0504 3.3016 3.3154 3.3981 3.4116 3.5754 3.6699 3.7407 3.7435 3.7924 3.8623 4.0369 4.0516 4.3492 4.3986 4.5304 4.6347 4.7431 4.8215 4.8519 4.9268 7.1094 7.1285 7.5404 7.5653 7.6092 7.6228 7.7228 7.7857 8.0474 8.0857 8.8648 8.9259 9.3631 9.4012 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 0.0000 0.0000 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 =-0.5000-1.1650-0.6329 ( 26176 PWs) bands (ev): -14.7842 -14.7842 -14.7708 -14.7708 -5.0288 -5.0288 -4.8691 -4.8691 -4.8462 -4.8462 -4.8113 -4.8113 -3.5516 -3.5516 -3.5204 -3.5204 -2.2119 -2.2119 -2.1600 -2.1600 -2.1074 -2.1074 -2.1053 -2.1053 0.9990 0.9990 1.1346 1.1346 1.1855 1.1855 1.3418 1.3418 1.3873 1.3873 1.4433 1.4433 1.6484 1.6484 1.7223 1.7223 1.8275 1.8275 1.9585 1.9585 2.5456 2.5456 2.9342 2.9342 3.1381 3.1381 3.3150 3.3150 3.5680 3.5680 3.7487 3.7487 3.8303 3.8303 3.9669 3.9669 4.2736 4.2736 4.5451 4.5451 4.6609 4.6609 4.8607 4.8607 7.4686 7.4686 7.5170 7.5170 7.6016 7.6016 7.9471 7.9471 8.0362 8.0362 9.4043 9.4043 9.5226 9.5226 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 0.0000 0.0000 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 6.5126 ev ! total energy = -371.98218695 Ry Harris-Foulkes estimate = -371.98218696 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.02097024 Ry hartree contribution = 83.87941082 Ry xc contribution = -130.32867203 Ry ewald contribution = -234.51195549 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2ZrxAgTe2x2.save init_run : 19.89s CPU 11.05s WALL ( 1 calls) electrons : 489.01s CPU 321.70s WALL ( 1 calls) Called by init_run: wfcinit : 17.25s CPU 9.37s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 385.18s CPU 266.74s WALL ( 12 calls) sum_band : 92.48s CPU 48.06s WALL ( 12 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 12 calls) v_h : 0.08s CPU 0.04s WALL ( 12 calls) v_xc : 0.44s CPU 0.23s WALL ( 12 calls) newd : 11.16s CPU 6.77s WALL ( 12 calls) mix_rho : 0.35s CPU 0.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.04s CPU 1.11s WALL ( 750 calls) cegterg : 351.59s CPU 249.52s WALL ( 360 calls) Called by sum_band: sum_band:bec : 8.35s CPU 4.27s WALL ( 360 calls) addusdens : 1.82s CPU 1.23s WALL ( 12 calls) Called by *egterg: h_psi : 274.26s CPU 177.99s WALL ( 1629 calls) s_psi : 13.78s CPU 10.11s WALL ( 1629 calls) g_psi : 0.31s CPU 0.25s WALL ( 1239 calls) cdiaghg : 44.76s CPU 41.98s WALL ( 1569 calls) cegterg:over : 9.35s CPU 9.37s WALL ( 1239 calls) cegterg:upda : 10.16s CPU 8.14s WALL ( 1239 calls) cegterg:last : 2.53s CPU 2.48s WALL ( 360 calls) cdiaghg:chol : 1.85s CPU 1.71s WALL ( 1569 calls) cdiaghg:inve : 0.99s CPU 1.12s WALL ( 1569 calls) cdiaghg:para : 3.40s CPU 3.13s WALL ( 3138 calls) Called by h_psi: h_psi:vloc : 236.14s CPU 150.97s WALL ( 1629 calls) h_psi:vnl : 37.57s CPU 26.66s WALL ( 1629 calls) add_vuspsi : 20.58s CPU 14.57s WALL ( 1629 calls) General routines calbec : 27.06s CPU 17.21s WALL ( 1989 calls) fft : 0.97s CPU 0.52s WALL ( 230 calls) fftw : 296.51s CPU 181.15s WALL ( 395052 calls) Parallel routines fft_scatter : 182.94s CPU 119.81s WALL ( 395282 calls) PWSCF : 8m44.98s CPU 5m55.51s WALL This run was terminated on: 12:20:10 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=