Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 3: 4:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 133 39 11 8751 1387 209 Max 134 40 12 8756 1410 214 Sum 8551 2519 715 560169 89431 13539 bravais-lattice index = 14 lattice parameter (alat) = 13.1606 a.u. unit-cell volume = 2053.4133 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 13.160637 celldm(2)= 1.000000 celldm(3)= 0.927299 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.237196 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.237196 0.971462 0.000000 ) a(3) = ( 0.000000 0.000000 0.927299 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.244164 -0.000000 ) b(2) = ( 0.000000 1.029377 -0.000000 ) b(3) = ( 0.000000 0.000000 1.078400 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Pb 14.00 207.20000 Pb( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4636497 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 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 0.2696001), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5392002), wk = 0.0156250 k( 4) = ( 0.0000000 0.2573442 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2573442 0.2696001), wk = 0.0625000 k( 6) = ( 0.0000000 0.2573442 -0.5392002), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5146883 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5146883 0.2696001), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5146883 -0.5392002), wk = 0.0156250 k( 10) = ( 0.2500000 0.0610411 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0610411 0.2696001), wk = 0.0625000 k( 12) = ( 0.2500000 0.0610411 -0.5392002), wk = 0.0312500 k( 13) = ( 0.2500000 0.3183853 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3183853 0.2696001), wk = 0.0625000 k( 15) = ( 0.2500000 0.3183853 -0.5392002), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4536472 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4536472 0.2696001), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4536472 -0.5392002), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1963031 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1963031 0.2696001), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1963031 -0.5392002), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1220822 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1220822 0.2696001), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1220822 -0.5392002), wk = 0.0156250 k( 25) = ( -0.5000000 0.1352620 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1352620 0.2696001), wk = 0.0625000 k( 27) = ( -0.5000000 0.1352620 -0.5392002), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6367705 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6367705 0.2696001), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6367705 -0.5392002), 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: 560169 G-vectors FFT dimensions: ( 108, 108, 100) Smooth grid: 89431 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 364, 106) NL pseudopotentials 0.76 Mb ( 182, 272) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.07 Mb ( 8754) G-vector shells 0.03 Mb ( 4428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 364, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.88 Mb ( 272, 2, 106) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 87.91488, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 108.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 8.2 total cpu time spent up to now is 84.5 secs total energy = -705.89340294 Ry Harris-Foulkes estimate = -706.02322796 Ry estimated scf accuracy < 0.18918906 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 6.3 total cpu time spent up to now is 126.0 secs total energy = -705.90937625 Ry Harris-Foulkes estimate = -706.02639796 Ry estimated scf accuracy < 0.23562839 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.7 total cpu time spent up to now is 156.0 secs total energy = -705.96457555 Ry Harris-Foulkes estimate = -705.97165139 Ry estimated scf accuracy < 0.01582881 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 5.1 total cpu time spent up to now is 186.0 secs total energy = -705.96819559 Ry Harris-Foulkes estimate = -705.96873470 Ry estimated scf accuracy < 0.00134983 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 8.3 total cpu time spent up to now is 224.5 secs total energy = -705.96852314 Ry Harris-Foulkes estimate = -705.96852316 Ry estimated scf accuracy < 0.00003819 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 3.2 total cpu time spent up to now is 254.7 secs total energy = -705.96853205 Ry Harris-Foulkes estimate = -705.96853130 Ry estimated scf accuracy < 0.00000104 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 287.3 secs total energy = -705.96853240 Ry Harris-Foulkes estimate = -705.96853246 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 315.4 secs total energy = -705.96853246 Ry Harris-Foulkes estimate = -705.96853248 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 342.8 secs total energy = -705.96853248 Ry Harris-Foulkes estimate = -705.96853248 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 369.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11209 PWs) bands (ev): -25.6809 -25.6809 -25.6665 -25.6665 -25.6321 -25.6321 -25.6277 -25.6277 -11.7983 -11.7983 -11.7846 -11.7846 -11.7378 -11.7378 -11.7326 -11.7326 -9.4158 -9.4158 -9.4030 -9.4030 -9.3737 -9.3737 -9.2873 -9.2873 -9.2692 -9.2692 -9.2582 -9.2582 -9.2370 -9.2370 -9.1947 -9.1947 -9.1685 -9.1685 -9.1641 -9.1641 -9.1341 -9.1341 -9.1047 -9.1047 -9.0973 -9.0973 -9.0570 -9.0570 -9.0422 -9.0422 -9.0128 -9.0128 -9.0076 -9.0076 -8.9936 -8.9936 -3.8287 -3.8287 -3.4646 -3.4646 -3.3255 -3.3255 -3.3141 -3.3141 -2.9597 -2.9597 -2.7067 -2.7067 -2.6773 -2.6773 -2.5930 -2.5930 -2.5055 -2.5055 -2.4638 -2.4638 -2.0609 -2.0609 -1.8658 -1.8658 2.0770 2.0770 3.6397 3.6397 4.3901 4.3901 5.1378 5.1378 5.2226 5.2226 5.3683 5.3683 5.7816 5.7816 5.8992 5.8992 6.3054 6.3054 7.2846 7.2846 7.8777 7.8777 8.2409 8.2409 9.3073 9.3073 9.5697 9.5697 9.6641 9.6641 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 0.2696 ( 11185 PWs) bands (ev): -25.6786 -25.6786 -25.6684 -25.6684 -25.6316 -25.6316 -25.6285 -25.6285 -11.7967 -11.7961 -11.7871 -11.7863 -11.7370 -11.7365 -11.7332 -11.7329 -9.4163 -9.4065 -9.4059 -9.3966 -9.3761 -9.3580 -9.3062 -9.3033 -9.2675 -9.2647 -9.2555 -9.2524 -9.2257 -9.2212 -9.1967 -9.1955 -9.1825 -9.1774 -9.1658 -9.1653 -9.1367 -9.1254 -9.1159 -9.1056 -9.1015 -9.0923 -9.0634 -9.0541 -9.0539 -9.0313 -9.0207 -9.0202 -9.0075 -9.0040 -8.9928 -8.9878 -3.7427 -3.7361 -3.4291 -3.4254 -3.3417 -3.3300 -3.3135 -3.3131 -2.9666 -2.9418 -2.8087 -2.8058 -2.6662 -2.6650 -2.6222 -2.6161 -2.5704 -2.5596 -2.5265 -2.5264 -1.9226 -1.9113 -1.8371 -1.8309 2.1281 2.1324 2.9046 2.9113 4.3371 4.3483 4.7200 4.7719 5.2662 5.2896 5.3921 5.4381 6.4063 6.4221 6.6027 6.6034 6.9210 6.9474 7.3994 7.4069 7.8343 7.8378 8.4263 8.4311 8.7190 8.7254 9.0226 9.0233 9.1213 9.1355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5392 ( 11146 PWs) bands (ev): -25.6733 -25.6733 -25.6733 -25.6733 -25.6302 -25.6302 -25.6302 -25.6302 -11.7921 -11.7921 -11.7911 -11.7911 -11.7349 -11.7349 -11.7342 -11.7342 -9.4090 -9.4090 -9.3985 -9.3985 -9.3470 -9.3470 -9.3345 -9.3345 -9.2566 -9.2566 -9.2539 -9.2539 -9.2037 -9.2037 -9.2033 -9.2033 -9.1817 -9.1817 -9.1785 -9.1785 -9.1358 -9.1358 -9.1202 -9.1202 -9.0766 -9.0766 -9.0724 -9.0724 -9.0402 -9.0402 -9.0274 -9.0274 -8.9987 -8.9987 -8.9931 -8.9931 -3.5415 -3.5415 -3.5280 -3.5280 -3.3162 -3.3162 -3.3149 -3.3149 -2.9291 -2.9291 -2.9098 -2.9098 -2.6318 -2.6318 -2.6292 -2.6292 -2.6148 -2.6148 -2.6134 -2.6134 -1.8113 -1.8113 -1.8012 -1.8012 2.3194 2.3194 2.3256 2.3256 4.3231 4.3231 4.3489 4.3489 5.4357 5.4357 5.4379 5.4379 6.7971 6.7971 6.8268 6.8268 7.7669 7.7669 7.7672 7.7672 8.4111 8.4111 8.4146 8.4146 8.4614 8.4614 8.4785 8.4785 9.3276 9.3282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2573-0.0000 ( 11198 PWs) bands (ev): -25.6803 -25.6803 -25.6670 -25.6670 -25.6328 -25.6328 -25.6272 -25.6272 -11.7979 -11.7979 -11.7850 -11.7850 -11.7377 -11.7375 -11.7330 -11.7329 -9.4232 -9.4206 -9.3997 -9.3892 -9.3704 -9.3607 -9.2989 -9.2979 -9.2835 -9.2796 -9.2483 -9.2447 -9.2298 -9.2292 -9.2067 -9.2065 -9.1723 -9.1719 -9.1594 -9.1594 -9.1373 -9.1319 -9.1093 -9.0992 -9.0939 -9.0915 -9.0730 -9.0627 -9.0483 -9.0403 -9.0169 -9.0127 -8.9998 -8.9977 -8.9922 -8.9888 -3.8171 -3.8168 -3.4643 -3.4643 -3.3258 -3.3258 -3.3145 -3.3144 -2.9555 -2.9526 -2.7064 -2.7064 -2.6775 -2.6771 -2.5930 -2.5928 -2.5055 -2.5043 -2.4645 -2.4633 -2.1449 -2.1389 -1.7715 -1.7660 2.1259 2.1291 3.6711 3.6756 4.0395 4.0555 4.7352 4.7699 5.0204 5.0298 5.2102 5.2144 5.8237 5.8284 6.6739 6.6866 6.8834 6.9136 7.6869 7.6885 7.8105 7.8122 8.3344 8.3416 8.9297 8.9338 9.2895 9.3022 9.4448 9.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2573 0.2696 ( 11177 PWs) bands (ev): -25.6782 -25.6781 -25.6687 -25.6687 -25.6321 -25.6321 -25.6282 -25.6282 -11.7964 -11.7958 -11.7874 -11.7867 -11.7368 -11.7363 -11.7334 -11.7331 -9.4186 -9.4113 -9.3987 -9.3860 -9.3718 -9.3550 -9.3150 -9.3135 -9.2741 -9.2701 -9.2483 -9.2455 -9.2229 -9.2202 -9.2065 -9.2042 -9.1819 -9.1785 -9.1656 -9.1626 -9.1367 -9.1256 -9.1167 -9.1048 -9.0991 -9.0896 -9.0717 -9.0635 -9.0515 -9.0378 -9.0240 -9.0216 -9.0001 -8.9976 -8.9859 -8.9805 -3.7340 -3.7273 -3.4293 -3.4255 -3.3418 -3.3301 -3.3141 -3.3135 -2.9630 -2.9370 -2.8115 -2.8075 -2.6664 -2.6652 -2.6224 -2.6162 -2.5710 -2.5601 -2.5266 -2.5264 -1.9730 -1.9615 -1.7595 -1.7528 2.1051 2.1108 2.8088 2.8165 4.2576 4.2935 4.8559 4.8905 5.0405 5.0627 5.4963 5.5429 6.5328 6.5543 6.7277 6.7462 6.8545 6.8621 7.2720 7.2799 8.0048 8.0157 8.3732 8.3827 8.7958 8.8041 9.2316 9.2365 9.3139 9.3271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2573-0.5392 ( 11176 PWs) bands (ev): -25.6733 -25.6733 -25.6732 -25.6732 -25.6304 -25.6304 -25.6303 -25.6303 -11.7922 -11.7920 -11.7914 -11.7911 -11.7350 -11.7347 -11.7345 -11.7341 -9.4100 -9.4004 -9.3969 -9.3902 -9.3548 -9.3482 -9.3416 -9.3366 -9.2578 -9.2554 -9.2545 -9.2501 -9.2117 -9.2114 -9.2070 -9.2033 -9.1832 -9.1801 -9.1799 -9.1770 -9.1361 -9.1334 -9.1180 -9.1124 -9.0928 -9.0785 -9.0758 -9.0629 -9.0568 -9.0375 -9.0358 -9.0250 -8.9933 -8.9911 -8.9859 -8.9816 -3.5397 -3.5392 -3.5261 -3.5255 -3.3167 -3.3164 -3.3153 -3.3151 -2.9273 -2.9267 -2.9077 -2.9074 -2.6324 -2.6319 -2.6298 -2.6293 -2.6155 -2.6148 -2.6140 -2.6133 -1.7954 -1.7949 -1.7852 -1.7846 2.2032 2.2094 2.2187 2.2251 4.4586 4.5184 4.6493 4.6860 5.2392 5.2653 5.4914 5.5275 6.5842 6.6617 6.6884 6.7477 7.3950 7.4496 7.4586 7.5112 8.1897 8.2098 8.2100 8.2436 8.9527 8.9801 8.9859 9.0092 9.1656 9.1695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5147 0.0000 ( 11206 PWs) bands (ev): -25.6796 -25.6796 -25.6675 -25.6675 -25.6333 -25.6333 -25.6267 -25.6267 -11.7974 -11.7974 -11.7855 -11.7855 -11.7373 -11.7373 -11.7333 -11.7333 -9.4247 -9.4247 -9.3911 -9.3911 -9.3504 -9.3504 -9.3144 -9.3144 -9.2882 -9.2882 -9.2393 -9.2393 -9.2240 -9.2240 -9.2172 -9.2172 -9.1697 -9.1697 -9.1625 -9.1625 -9.1318 -9.1318 -9.1012 -9.1012 -9.0939 -9.0939 -9.0773 -9.0773 -9.0443 -9.0443 -9.0160 -9.0160 -8.9923 -8.9923 -8.9882 -8.9882 -3.8053 -3.8053 -3.4641 -3.4641 -3.3262 -3.3262 -3.3148 -3.3148 -2.9481 -2.9481 -2.7063 -2.7063 -2.6773 -2.6773 -2.5927 -2.5927 -2.5043 -2.5043 -2.4638 -2.4638 -2.1933 -2.1933 -1.7017 -1.7017 2.1867 2.1867 3.7163 3.7163 3.7563 3.7563 4.5607 4.5607 4.9352 4.9352 5.0270 5.0270 5.9400 5.9400 6.9220 6.9220 7.7019 7.7019 7.8666 7.8666 8.3808 8.3808 8.6784 8.6784 8.7586 8.7586 8.8530 8.8530 9.1011 9.1012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5147 0.2696 ( 11162 PWs) bands (ev): -25.6776 -25.6776 -25.6690 -25.6690 -25.6326 -25.6326 -25.6279 -25.6279 -11.7961 -11.7956 -11.7877 -11.7870 -11.7366 -11.7361 -11.7336 -11.7334 -9.4170 -9.4128 -9.3919 -9.3863 -9.3566 -9.3511 -9.3290 -9.3260 -9.2790 -9.2742 -9.2433 -9.2399 -9.2229 -9.2199 -9.2129 -9.2116 -9.1797 -9.1788 -9.1654 -9.1628 -9.1345 -9.1279 -9.1167 -9.1058 -9.0960 -9.0875 -9.0790 -9.0692 -9.0544 -9.0371 -9.0275 -9.0222 -8.9954 -8.9922 -8.9810 -8.9747 -3.7255 -3.7187 -3.4295 -3.4257 -3.3419 -3.3300 -3.3146 -3.3140 -2.9591 -2.9319 -2.8141 -2.8095 -2.6666 -2.6655 -2.6227 -2.6162 -2.5715 -2.5606 -2.5267 -2.5264 -1.9972 -1.9851 -1.7076 -1.7012 2.0920 2.0984 2.6882 2.6964 4.3358 4.4059 4.8648 4.9116 4.9359 4.9895 5.3396 5.3706 6.6088 6.6436 6.8466 6.8667 6.9023 6.9274 7.3978 7.4449 7.6532 7.6912 8.8322 8.8372 8.9524 8.9548 9.1181 9.1280 9.2944 9.3091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5147-0.5392 ( 11168 PWs) bands (ev): -25.6732 -25.6732 -25.6730 -25.6730 -25.6306 -25.6306 -25.6304 -25.6304 -11.7921 -11.7921 -11.7913 -11.7913 -11.7348 -11.7348 -11.7343 -11.7343 -9.3964 -9.3964 -9.3929 -9.3929 -9.3528 -9.3528 -9.3481 -9.3481 -9.2563 -9.2563 -9.2507 -9.2507 -9.2173 -9.2173 -9.2080 -9.2080 -9.1812 -9.1812 -9.1795 -9.1795 -9.1317 -9.1317 -9.1140 -9.1140 -9.0929 -9.0929 -9.0707 -9.0707 -9.0467 -9.0467 -9.0343 -9.0343 -8.9838 -8.9838 -8.9784 -8.9784 -3.5374 -3.5374 -3.5236 -3.5236 -3.3168 -3.3168 -3.3153 -3.3153 -2.9249 -2.9249 -2.9053 -2.9053 -2.6323 -2.6323 -2.6297 -2.6297 -2.6154 -2.6154 -2.6139 -2.6139 -1.7788 -1.7788 -1.7681 -1.7681 2.1048 2.1048 2.1298 2.1298 4.7483 4.7483 4.8262 4.8262 5.4359 5.4359 5.4838 5.4838 6.3641 6.3641 6.4609 6.4609 6.9367 6.9367 7.0089 7.0089 8.6389 8.6389 8.6985 8.6985 9.2247 9.2247 9.2643 9.2643 9.4794 9.4795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0610-0.0000 ( 11198 PWs) bands (ev): -25.6803 -25.6803 -25.6670 -25.6670 -25.6328 -25.6328 -25.6272 -25.6272 -11.7979 -11.7979 -11.7850 -11.7850 -11.7377 -11.7375 -11.7329 -11.7329 -9.4232 -9.4206 -9.3997 -9.3892 -9.3704 -9.3607 -9.2989 -9.2979 -9.2835 -9.2796 -9.2483 -9.2447 -9.2298 -9.2293 -9.2067 -9.2065 -9.1722 -9.1720 -9.1594 -9.1594 -9.1372 -9.1319 -9.1093 -9.0992 -9.0939 -9.0915 -9.0730 -9.0627 -9.0483 -9.0403 -9.0169 -9.0127 -8.9998 -8.9977 -8.9922 -8.9888 -3.8171 -3.8168 -3.4643 -3.4643 -3.3258 -3.3258 -3.3145 -3.3144 -2.9555 -2.9526 -2.7064 -2.7064 -2.6775 -2.6771 -2.5930 -2.5928 -2.5055 -2.5043 -2.4645 -2.4633 -2.1449 -2.1389 -1.7715 -1.7660 2.1259 2.1291 3.6711 3.6756 4.0395 4.0555 4.7352 4.7700 5.0204 5.0298 5.2102 5.2144 5.8237 5.8284 6.6739 6.6866 6.8834 6.9136 7.6869 7.6885 7.8105 7.8122 8.3344 8.3416 8.9297 8.9338 9.2895 9.3022 9.4451 9.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0610 0.2696 ( 11177 PWs) bands (ev): -25.6782 -25.6781 -25.6687 -25.6687 -25.6321 -25.6321 -25.6282 -25.6282 -11.7964 -11.7958 -11.7874 -11.7867 -11.7369 -11.7363 -11.7334 -11.7331 -9.4186 -9.4113 -9.3987 -9.3860 -9.3718 -9.3550 -9.3150 -9.3135 -9.2741 -9.2701 -9.2483 -9.2454 -9.2229 -9.2202 -9.2065 -9.2042 -9.1818 -9.1785 -9.1655 -9.1626 -9.1367 -9.1256 -9.1167 -9.1048 -9.0991 -9.0896 -9.0717 -9.0635 -9.0515 -9.0378 -9.0240 -9.0216 -9.0001 -8.9976 -8.9859 -8.9805 -3.7340 -3.7273 -3.4293 -3.4255 -3.3418 -3.3301 -3.3141 -3.3135 -2.9630 -2.9370 -2.8115 -2.8075 -2.6664 -2.6652 -2.6224 -2.6162 -2.5710 -2.5601 -2.5266 -2.5264 -1.9730 -1.9615 -1.7595 -1.7529 2.1051 2.1108 2.8088 2.8165 4.2576 4.2935 4.8558 4.8905 5.0405 5.0626 5.4963 5.5429 6.5328 6.5543 6.7277 6.7462 6.8545 6.8621 7.2720 7.2799 8.0048 8.0157 8.3732 8.3827 8.7958 8.8041 9.2316 9.2365 9.3140 9.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0610-0.5392 ( 11176 PWs) bands (ev): -25.6733 -25.6733 -25.6732 -25.6732 -25.6304 -25.6304 -25.6303 -25.6303 -11.7923 -11.7920 -11.7913 -11.7911 -11.7351 -11.7347 -11.7344 -11.7341 -9.4100 -9.4003 -9.3969 -9.3902 -9.3548 -9.3482 -9.3415 -9.3366 -9.2578 -9.2555 -9.2546 -9.2500 -9.2117 -9.2114 -9.2070 -9.2033 -9.1831 -9.1801 -9.1800 -9.1770 -9.1361 -9.1334 -9.1181 -9.1124 -9.0928 -9.0785 -9.0758 -9.0629 -9.0568 -9.0375 -9.0358 -9.0250 -8.9933 -8.9911 -8.9859 -8.9816 -3.5397 -3.5392 -3.5261 -3.5255 -3.3167 -3.3164 -3.3153 -3.3151 -2.9273 -2.9267 -2.9077 -2.9074 -2.6324 -2.6319 -2.6298 -2.6293 -2.6155 -2.6148 -2.6140 -2.6133 -1.7954 -1.7949 -1.7853 -1.7846 2.2032 2.2094 2.2187 2.2251 4.4586 4.5184 4.6493 4.6860 5.2392 5.2653 5.4915 5.5275 6.5842 6.6618 6.6884 6.7477 7.3949 7.4496 7.4586 7.5113 8.1897 8.2098 8.2100 8.2436 8.9527 8.9801 8.9859 9.0092 9.1656 9.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3184-0.0000 ( 11158 PWs) bands (ev): -25.6797 -25.6797 -25.6674 -25.6674 -25.6335 -25.6335 -25.6266 -25.6266 -11.7975 -11.7974 -11.7855 -11.7854 -11.7376 -11.7373 -11.7333 -11.7332 -9.4312 -9.4254 -9.3926 -9.3816 -9.3561 -9.3532 -9.3133 -9.3055 -9.2907 -9.2903 -9.2395 -9.2375 -9.2266 -9.2216 -9.2151 -9.2146 -9.1823 -9.1805 -9.1549 -9.1540 -9.1416 -9.1335 -9.1057 -9.1003 -9.0877 -9.0835 -9.0687 -9.0671 -9.0426 -9.0367 -9.0235 -9.0122 -9.0078 -9.0061 -8.9870 -8.9817 -3.8056 -3.8055 -3.4641 -3.4641 -3.3259 -3.3259 -3.3151 -3.3144 -2.9489 -2.9474 -2.7062 -2.7062 -2.6776 -2.6768 -2.5926 -2.5924 -2.5045 -2.5041 -2.4644 -2.4632 -2.1983 -2.1961 -1.6991 -1.6964 2.1906 2.1957 3.6936 3.7118 3.8198 3.8302 4.2871 4.2890 4.8639 4.8693 5.4557 5.4872 5.9171 5.9326 7.0304 7.0493 7.4184 7.4594 7.6935 7.6951 8.1827 8.1828 8.6867 8.6949 8.7926 8.7970 8.9974 8.9979 9.1364 9.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.3184 0.2696 ( 11172 PWs) bands (ev): -25.6777 -25.6777 -25.6690 -25.6690 -25.6327 -25.6327 -25.6278 -25.6278 -11.7961 -11.7956 -11.7877 -11.7870 -11.7367 -11.7361 -11.7336 -11.7334 -9.4219 -9.4142 -9.3973 -9.3772 -9.3639 -9.3478 -9.3282 -9.3203 -9.2789 -9.2746 -9.2439 -9.2407 -9.2230 -9.2181 -9.2163 -9.2095 -9.1860 -9.1848 -9.1628 -9.1590 -9.1379 -9.1250 -9.1140 -9.1068 -9.0952 -9.0795 -9.0722 -9.0673 -9.0517 -9.0376 -9.0265 -9.0192 -9.0028 -8.9987 -8.9832 -8.9760 -3.7258 -3.7190 -3.4295 -3.4256 -3.3420 -3.3301 -3.3147 -3.3141 -2.9592 -2.9321 -2.8142 -2.8096 -2.6667 -2.6655 -2.6227 -2.6162 -2.5715 -2.5606 -2.5268 -2.5265 -2.0008 -1.9887 -1.7051 -1.6986 2.0985 2.1053 2.7087 2.7153 4.2216 4.2789 4.7068 4.7433 5.1206 5.1468 5.4884 5.5065 6.7020 6.7421 6.9330 6.9901 7.0968 7.1043 7.2529 7.2616 7.4895 7.5249 8.2681 8.2765 8.8787 8.8890 9.3217 9.3298 9.4410 9.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3184-0.5392 ( 11186 PWs) bands (ev): -25.6731 -25.6731 -25.6731 -25.6731 -25.6305 -25.6305 -25.6305 -25.6305 -11.7922 -11.7921 -11.7913 -11.7913 -11.7349 -11.7348 -11.7343 -11.7342 -9.4071 -9.4071 -9.3840 -9.3840 -9.3607 -9.3606 -9.3385 -9.3385 -9.2556 -9.2555 -9.2519 -9.2518 -9.2186 -9.2186 -9.2106 -9.2106 -9.1810 -9.1809 -9.1785 -9.1783 -9.1320 -9.1320 -9.1094 -9.1094 -9.0931 -9.0931 -9.0720 -9.0720 -9.0447 -9.0446 -9.0266 -9.0266 -8.9889 -8.9889 -8.9828 -8.9828 -3.5375 -3.5375 -3.5238 -3.5238 -3.3169 -3.3169 -3.3154 -3.3154 -2.9250 -2.9250 -2.9055 -2.9055 -2.6324 -2.6324 -2.6298 -2.6298 -2.6154 -2.6154 -2.6139 -2.6139 -1.7797 -1.7797 -1.7694 -1.7694 2.1239 2.1239 2.1301 2.1301 4.7089 4.7089 4.7787 4.7787 5.3606 5.3606 5.4107 5.4107 6.6609 6.6609 6.7108 6.7108 7.0142 7.0142 7.0548 7.0548 8.3547 8.3547 8.3720 8.3720 9.0304 9.0304 9.0409 9.0409 9.3836 9.3855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4536 0.0000 ( 11155 PWs) bands (ev): -25.6791 -25.6791 -25.6678 -25.6678 -25.6338 -25.6338 -25.6264 -25.6264 -11.7979 -11.7979 -11.7851 -11.7850 -11.7372 -11.7370 -11.7337 -11.7336 -9.4328 -9.4299 -9.3812 -9.3805 -9.3572 -9.3478 -9.3205 -9.3110 -9.2851 -9.2812 -9.2482 -9.2470 -9.2237 -9.2236 -9.2210 -9.2157 -9.1803 -9.1778 -9.1592 -9.1574 -9.1360 -9.1314 -9.1015 -9.0985 -9.0879 -9.0869 -9.0743 -9.0698 -9.0542 -9.0498 -9.0163 -9.0135 -8.9995 -8.9979 -8.9805 -8.9777 -3.8066 -3.8064 -3.4639 -3.4639 -3.3265 -3.3265 -3.3156 -3.3151 -2.9493 -2.9478 -2.7062 -2.7062 -2.6792 -2.6780 -2.5927 -2.5927 -2.5043 -2.5035 -2.4641 -2.4639 -2.1412 -2.1386 -1.7124 -1.7107 2.0633 2.0647 3.6466 3.6645 3.7036 3.7269 4.4381 4.4453 5.0645 5.0691 5.4150 5.4256 6.0117 6.0119 7.1368 7.1451 7.3040 7.3179 7.5858 7.6061 7.6791 7.6967 8.4636 8.4651 8.7450 8.7490 8.9815 8.9940 9.4976 9.5138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4536 0.2696 ( 11177 PWs) bands (ev): -25.6773 -25.6773 -25.6692 -25.6692 -25.6330 -25.6330 -25.6277 -25.6277 -11.7964 -11.7959 -11.7874 -11.7867 -11.7365 -11.7360 -11.7339 -11.7337 -9.4206 -9.4147 -9.3879 -9.3784 -9.3575 -9.3556 -9.3324 -9.3232 -9.2762 -9.2716 -9.2496 -9.2455 -9.2229 -9.2218 -9.2164 -9.2138 -9.1869 -9.1832 -9.1639 -9.1592 -9.1352 -9.1294 -9.1216 -9.0997 -9.0953 -9.0780 -9.0749 -9.0670 -9.0605 -9.0425 -9.0194 -9.0170 -8.9953 -8.9927 -8.9812 -8.9751 -3.7264 -3.7196 -3.4293 -3.4256 -3.3418 -3.3301 -3.3153 -3.3147 -2.9587 -2.9323 -2.8116 -2.8073 -2.6675 -2.6665 -2.6221 -2.6160 -2.5710 -2.5602 -2.5271 -2.5267 -1.9610 -1.9495 -1.7131 -1.7067 2.0722 2.0774 2.8347 2.8437 3.9535 3.9966 4.4784 4.5073 5.1395 5.1786 5.4151 5.4526 6.7417 6.7714 6.8354 6.8578 7.0501 7.0823 7.4506 7.4750 8.2891 8.3261 8.8105 8.8636 8.8886 8.9349 9.1988 9.2168 9.3486 9.3499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4536-0.5392 ( 11164 PWs) bands (ev): -25.6730 -25.6730 -25.6730 -25.6730 -25.6306 -25.6306 -25.6305 -25.6305 -11.7923 -11.7920 -11.7914 -11.7911 -11.7351 -11.7347 -11.7345 -11.7342 -9.4011 -9.4006 -9.3891 -9.3851 -9.3609 -9.3529 -9.3479 -9.3396 -9.2579 -9.2578 -9.2540 -9.2534 -9.2208 -9.2193 -9.2160 -9.2104 -9.1821 -9.1809 -9.1789 -9.1778 -9.1358 -9.1283 -9.1227 -9.1101 -9.0876 -9.0817 -9.0805 -9.0593 -9.0487 -9.0463 -9.0397 -9.0312 -8.9839 -8.9806 -8.9767 -8.9757 -3.5373 -3.5368 -3.5237 -3.5231 -3.3173 -3.3171 -3.3157 -3.3155 -2.9244 -2.9241 -2.9049 -2.9047 -2.6330 -2.6324 -2.6303 -2.6298 -2.6160 -2.6153 -2.6145 -2.6137 -1.7677 -1.7674 -1.7575 -1.7570 2.2208 2.2248 2.2357 2.2433 4.2974 4.3686 4.4774 4.5424 4.8723 4.9251 5.0779 5.1222 6.9868 7.0081 7.0542 7.0620 7.5484 7.5747 7.5839 7.6249 8.6784 8.6890 8.7269 8.7467 9.2155 9.2192 9.2354 9.2373 9.4965 9.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1963-0.0000 ( 11179 PWs) bands (ev): -25.6798 -25.6798 -25.6673 -25.6673 -25.6332 -25.6332 -25.6269 -25.6269 -11.7983 -11.7983 -11.7846 -11.7846 -11.7374 -11.7373 -11.7333 -11.7333 -9.4268 -9.4268 -9.3862 -9.3862 -9.3664 -9.3664 -9.3005 -9.3005 -9.2705 -9.2704 -9.2581 -9.2579 -9.2319 -9.2319 -9.2073 -9.2072 -9.1745 -9.1745 -9.1595 -9.1595 -9.1348 -9.1348 -9.1022 -9.1022 -9.0874 -9.0874 -9.0716 -9.0716 -9.0602 -9.0602 -9.0124 -9.0124 -8.9925 -8.9925 -8.9833 -8.9833 -3.8176 -3.8176 -3.4642 -3.4642 -3.3263 -3.3263 -3.3150 -3.3150 -2.9542 -2.9542 -2.7064 -2.7064 -2.6786 -2.6786 -2.5930 -2.5930 -2.5046 -2.5046 -2.4640 -2.4640 -2.0704 -2.0704 -1.7979 -1.7979 2.0153 2.0153 3.6317 3.6317 3.9229 3.9229 4.7712 4.7712 5.1622 5.1622 5.4003 5.4003 6.0631 6.0631 6.7178 6.7178 6.7917 6.7917 7.1675 7.1675 7.7480 7.7480 8.3283 8.3283 8.5538 8.5538 9.4838 9.4838 9.5876 9.5876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1963 0.2696 ( 11167 PWs) bands (ev): -25.6778 -25.6778 -25.6689 -25.6689 -25.6324 -25.6324 -25.6280 -25.6280 -11.7967 -11.7961 -11.7871 -11.7863 -11.7367 -11.7362 -11.7337 -11.7334 -9.4175 -9.4140 -9.3888 -9.3851 -9.3664 -9.3648 -9.3165 -9.3155 -9.2690 -9.2668 -9.2554 -9.2497 -9.2255 -9.2221 -9.2078 -9.2055 -9.1843 -9.1791 -9.1677 -9.1619 -9.1345 -9.1290 -9.1257 -9.0975 -9.0941 -9.0878 -9.0736 -9.0687 -9.0607 -9.0461 -9.0175 -9.0173 -8.9905 -8.9892 -8.9833 -8.9822 -3.7345 -3.7278 -3.4290 -3.4253 -3.3417 -3.3301 -3.3147 -3.3142 -2.9623 -2.9371 -2.8089 -2.8053 -2.6672 -2.6662 -2.6219 -2.6160 -2.5705 -2.5597 -2.5269 -2.5267 -1.9206 -1.9095 -1.7807 -1.7744 2.0958 2.1003 2.9242 2.9329 3.9797 4.0027 4.6342 4.6473 4.9082 4.9363 5.4631 5.4930 6.7788 6.7872 6.9248 6.9341 7.2420 7.2520 7.5012 7.5041 7.6331 7.6331 8.2379 8.2647 9.0749 9.0799 9.4160 9.4191 9.4675 9.4716 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 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-2.6146 -2.6132 -1.7836 -1.7828 -1.7738 -1.7725 2.3313 2.3350 2.3454 2.3559 4.0301 4.0707 4.2634 4.2693 5.0128 5.0344 5.2814 5.2980 6.9999 7.0284 7.0772 7.1032 7.7817 7.7844 7.8605 7.8686 8.4495 8.4509 8.4588 8.4706 9.2836 9.2960 9.3171 9.3182 9.4579 9.5051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1221 0.0000 ( 11206 PWs) bands (ev): -25.6796 -25.6796 -25.6675 -25.6675 -25.6333 -25.6333 -25.6267 -25.6267 -11.7974 -11.7974 -11.7855 -11.7855 -11.7373 -11.7373 -11.7333 -11.7333 -9.4247 -9.4247 -9.3911 -9.3911 -9.3504 -9.3504 -9.3144 -9.3144 -9.2882 -9.2882 -9.2393 -9.2393 -9.2240 -9.2240 -9.2172 -9.2172 -9.1697 -9.1697 -9.1625 -9.1625 -9.1318 -9.1318 -9.1012 -9.1012 -9.0939 -9.0939 -9.0773 -9.0773 -9.0443 -9.0443 -9.0160 -9.0160 -8.9923 -8.9923 -8.9882 -8.9882 -3.8053 -3.8053 -3.4641 -3.4641 -3.3262 -3.3262 -3.3148 -3.3148 -2.9481 -2.9481 -2.7063 -2.7063 -2.6773 -2.6773 -2.5927 -2.5927 -2.5043 -2.5043 -2.4638 -2.4638 -2.1933 -2.1933 -1.7017 -1.7017 2.1867 2.1867 3.7162 3.7162 3.7563 3.7563 4.5607 4.5607 4.9352 4.9352 5.0270 5.0270 5.9400 5.9400 6.9220 6.9220 7.7019 7.7019 7.8666 7.8666 8.3808 8.3808 8.6784 8.6784 8.7586 8.7586 8.8530 8.8530 9.1011 9.1012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1221 0.2696 ( 11162 PWs) bands (ev): -25.6776 -25.6776 -25.6690 -25.6690 -25.6326 -25.6326 -25.6279 -25.6279 -11.7961 -11.7956 -11.7877 -11.7870 -11.7366 -11.7361 -11.7336 -11.7334 -9.4171 -9.4128 -9.3919 -9.3863 -9.3566 -9.3511 -9.3290 -9.3260 -9.2790 -9.2742 -9.2433 -9.2399 -9.2229 -9.2199 -9.2130 -9.2115 -9.1796 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2.1048 2.1298 2.1298 4.7483 4.7483 4.8263 4.8263 5.4359 5.4359 5.4838 5.4838 6.3641 6.3641 6.4610 6.4610 6.9367 6.9367 7.0089 7.0089 8.6389 8.6389 8.6985 8.6985 9.2247 9.2247 9.2643 9.2643 9.4794 9.4794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1353 0.0000 ( 11155 PWs) bands (ev): -25.6791 -25.6791 -25.6678 -25.6678 -25.6338 -25.6338 -25.6264 -25.6264 -11.7979 -11.7979 -11.7851 -11.7850 -11.7372 -11.7371 -11.7337 -11.7336 -9.4328 -9.4299 -9.3812 -9.3805 -9.3572 -9.3478 -9.3205 -9.3110 -9.2851 -9.2812 -9.2482 -9.2470 -9.2237 -9.2236 -9.2211 -9.2157 -9.1804 -9.1778 -9.1592 -9.1574 -9.1360 -9.1315 -9.1015 -9.0985 -9.0879 -9.0869 -9.0743 -9.0698 -9.0542 -9.0498 -9.0163 -9.0135 -8.9995 -8.9979 -8.9806 -8.9777 -3.8066 -3.8064 -3.4639 -3.4639 -3.3265 -3.3265 -3.3156 -3.3151 -2.9493 -2.9478 -2.7062 -2.7062 -2.6792 -2.6780 -2.5927 -2.5927 -2.5043 -2.5035 -2.4641 -2.4639 -2.1412 -2.1386 -1.7124 -1.7107 2.0633 2.0647 3.6466 3.6645 3.7036 3.7269 4.4381 4.4453 5.0645 5.0691 5.4150 5.4256 6.0117 6.0119 7.1368 7.1451 7.3040 7.3179 7.5858 7.6061 7.6791 7.6967 8.4636 8.4651 8.7450 8.7490 8.9815 8.9940 9.4977 9.5138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1353 0.2696 ( 11177 PWs) bands (ev): -25.6773 -25.6773 -25.6692 -25.6692 -25.6330 -25.6330 -25.6277 -25.6277 -11.7964 -11.7959 -11.7874 -11.7867 -11.7365 -11.7360 -11.7339 -11.7336 -9.4206 -9.4147 -9.3879 -9.3784 -9.3575 -9.3556 -9.3324 -9.3232 -9.2763 -9.2716 -9.2496 -9.2455 -9.2229 -9.2218 -9.2163 -9.2138 -9.1869 -9.1832 -9.1639 -9.1592 -9.1352 -9.1294 -9.1216 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4.8723 4.9251 5.0779 5.1222 6.9867 7.0081 7.0542 7.0620 7.5484 7.5747 7.5839 7.6249 8.6784 8.6890 8.7269 8.7467 9.2155 9.2192 9.2355 9.2373 9.4966 9.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6368 0.0000 ( 11128 PWs) bands (ev): -25.6786 -25.6786 -25.6681 -25.6681 -25.6343 -25.6343 -25.6261 -25.6261 -11.7983 -11.7983 -11.7846 -11.7846 -11.7368 -11.7368 -11.7341 -11.7341 -9.4362 -9.4362 -9.3681 -9.3681 -9.3571 -9.3571 -9.3219 -9.3219 -9.2664 -9.2664 -9.2638 -9.2638 -9.2248 -9.2248 -9.2210 -9.2210 -9.1836 -9.1836 -9.1581 -9.1581 -9.1316 -9.1316 -9.0950 -9.0950 -9.0909 -9.0909 -9.0737 -9.0737 -9.0455 -9.0455 -9.0112 -9.0112 -9.0068 -9.0068 -8.9748 -8.9748 -3.8075 -3.8075 -3.4639 -3.4639 -3.3270 -3.3270 -3.3159 -3.3159 -2.9489 -2.9489 -2.7062 -2.7062 -2.6798 -2.6798 -2.5927 -2.5927 -2.5037 -2.5037 -2.4641 -2.4641 -2.0819 -2.0819 -1.7256 -1.7256 1.9559 1.9559 3.5119 3.5119 3.6290 3.6290 4.7167 4.7167 5.2931 5.2931 5.5911 5.5911 5.9494 5.9494 6.6653 6.6653 7.0495 7.0495 7.6107 7.6107 7.8698 7.8698 8.5618 8.5618 8.5890 8.5890 9.1415 9.1415 9.5914 9.5914 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6368 0.2696 ( 11160 PWs) bands (ev): -25.6768 -25.6768 -25.6694 -25.6694 -25.6333 -25.6333 -25.6275 -25.6275 -11.7967 -11.7961 -11.7871 -11.7863 -11.7364 -11.7358 -11.7342 -11.7339 -9.4236 -9.4153 -9.3755 -9.3745 -9.3626 -9.3604 -9.3346 -9.3254 -9.2687 -9.2659 -9.2590 -9.2527 -9.2244 -9.2235 -9.2201 -9.2187 -9.1919 -9.1853 -9.1633 -9.1571 -9.1335 -9.1324 -9.1195 -9.1026 -9.1006 -9.0692 -9.0636 -9.0636 -9.0613 -9.0440 -9.0154 -9.0126 -8.9992 -8.9914 -8.9808 -8.9777 -3.7272 -3.7203 -3.4290 -3.4254 -3.3417 -3.3302 -3.3160 -3.3153 -2.9583 -2.9326 -2.8092 -2.8051 -2.6683 -2.6675 -2.6215 -2.6158 -2.5705 -2.5598 -2.5274 -2.5270 -1.9205 -1.9095 -1.7223 -1.7158 2.0627 2.0674 2.9507 2.9616 3.7472 3.7707 4.5324 4.5338 4.6969 4.7313 5.3607 5.3780 6.7633 6.7767 7.3978 7.4187 7.4529 7.4559 7.6856 7.7211 8.0209 8.0313 8.7678 8.7946 8.8416 8.8551 9.2614 9.2958 9.4440 9.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.6368-0.5392 ( 11200 PWs) bands (ev): -25.6729 -25.6729 -25.6729 -25.6729 -25.6307 -25.6307 -25.6307 -25.6307 -11.7921 -11.7921 -11.7912 -11.7912 -11.7351 -11.7351 -11.7344 -11.7344 -9.3998 -9.3998 -9.3878 -9.3878 -9.3551 -9.3551 -9.3451 -9.3451 -9.2593 -9.2593 -9.2552 -9.2552 -9.2241 -9.2241 -9.2185 -9.2185 -9.1820 -9.1820 -9.1769 -9.1769 -9.1310 -9.1310 -9.1220 -9.1220 -9.0790 -9.0790 -9.0665 -9.0665 -9.0411 -9.0411 -9.0404 -9.0404 -8.9818 -8.9818 -8.9741 -8.9741 -3.5367 -3.5367 -3.5232 -3.5232 -3.3177 -3.3177 -3.3160 -3.3160 -2.9236 -2.9236 -2.9043 -2.9043 -2.6332 -2.6332 -2.6305 -2.6305 -2.6160 -2.6160 -2.6144 -2.6144 -1.7562 -1.7562 -1.7461 -1.7461 2.3606 2.3606 2.3687 2.3687 4.1228 4.1228 4.1632 4.1632 4.6484 4.6484 4.6642 4.6642 7.5583 7.5583 7.5807 7.5807 8.3291 8.3291 8.3367 8.3367 8.8867 8.8867 8.9109 8.9109 9.0282 9.0282 9.0282 9.0282 9.4491 9.4493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6863 ev ! total energy = -705.96853248 Ry Harris-Foulkes estimate = -705.96853248 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -332.16935031 Ry hartree contribution = 207.44773711 Ry xc contribution = -155.32701620 Ry ewald contribution = -425.91990253 Ry smearing contrib. (-TS) = -0.00000056 Ry convergence has been achieved in 10 iterations Writing output data file K2CdPb.save init_run : 8.16s CPU 9.24s WALL ( 1 calls) electrons : 330.69s CPU 358.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.63s CPU 7.18s WALL ( 1 calls) potinit : 0.26s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 291.21s CPU 315.55s WALL ( 11 calls) sum_band : 34.35s CPU 35.93s WALL ( 11 calls) v_of_rho : 0.52s CPU 0.55s WALL ( 11 calls) v_h : 0.04s CPU 0.04s WALL ( 11 calls) v_xc : 0.49s CPU 0.51s WALL ( 11 calls) newd : 4.21s CPU 5.04s WALL ( 11 calls) mix_rho : 0.28s CPU 0.32s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.28s WALL ( 690 calls) cegterg : 284.59s CPU 308.62s WALL ( 330 calls) Called by sum_band: sum_band:bec : 3.50s CPU 3.59s WALL ( 330 calls) addusdens : 4.39s CPU 5.13s WALL ( 11 calls) Called by *egterg: h_psi : 179.32s CPU 197.65s WALL ( 1991 calls) s_psi : 11.62s CPU 12.11s WALL ( 1991 calls) g_psi : 0.14s CPU 0.16s WALL ( 1631 calls) cdiaghg : 67.64s CPU 70.07s WALL ( 1931 calls) cegterg:over : 13.11s CPU 14.55s WALL ( 1631 calls) cegterg:upda : 4.02s CPU 4.40s WALL ( 1631 calls) cegterg:last : 1.64s CPU 1.74s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 160.95s CPU 177.05s WALL ( 1991 calls) h_psi:vnl : 18.29s CPU 20.47s WALL ( 1991 calls) add_vuspsi : 9.04s CPU 9.59s WALL ( 1991 calls) General routines calbec : 11.86s CPU 13.72s WALL ( 2321 calls) fft : 1.47s CPU 1.56s WALL ( 335 calls) ffts : 0.09s CPU 0.10s WALL ( 88 calls) fftw : 181.99s CPU 192.80s WALL ( 456784 calls) interpolate : 0.34s CPU 0.37s WALL ( 88 calls) Parallel routines fft_scatter : 176.30s CPU 160.39s WALL ( 457207 calls) PWSCF : 5m57.48s CPU 6m30.10s WALL This run was terminated on: 3:10:40 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=