Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:34 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 46 27 7 2520 1131 168 Max 47 28 8 2524 1156 176 Sum 3359 1979 561 181617 82393 12463 bravais-lattice index = 14 lattice parameter (alat) = 12.4722 a.u. unit-cell volume = 2321.5577 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.472192 celldm(2)= 0.972727 celldm(3)= 1.286364 celldm(4)= 0.292372 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.972727 0.000000 ) a(3) = ( 0.000000 0.376096 1.230156 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.028037 -0.314303 ) b(3) = ( 0.000000 0.000000 0.812905 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/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 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) Y 11.00 88.90590 Y( 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2709684), wk = 0.0416667 k( 3) = ( 0.0000000 0.2570093 -0.0785756), wk = 0.0416667 k( 4) = ( 0.0000000 0.2570093 0.1923928), wk = 0.0416667 k( 5) = ( 0.0000000 0.2570093 -0.3495441), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5140187 0.1571513), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5140187 0.4281197), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2709684), wk = 0.0833333 k( 10) = ( 0.2500000 0.2570093 -0.0785756), wk = 0.0833333 k( 11) = ( 0.2500000 0.2570093 0.1923928), wk = 0.0833333 k( 12) = ( 0.2500000 0.2570093 -0.3495441), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5140187 0.1571513), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5140187 0.4281197), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2709684), wk = 0.0416667 k( 17) = ( -0.5000000 0.2570093 -0.0785756), wk = 0.0416667 k( 18) = ( -0.5000000 0.2570093 0.1923928), wk = 0.0416667 k( 19) = ( -0.5000000 0.2570093 -0.3495441), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5140187 0.1571513), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5140187 0.4281197), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 181617 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 82393 G-vectors FFT dimensions: ( 54, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 300, 116) NL pseudopotentials 1.00 Mb ( 150, 436) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2524) G-vector shells 0.02 Mb ( 2507) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 300, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.54 Mb ( 436, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.95254, renormalised to 96.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -476.51703504 Ry Harris-Foulkes estimate = -477.03560797 Ry estimated scf accuracy < 0.78308846 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 4.8 total cpu time spent up to now is 60.1 secs total energy = -476.45157098 Ry Harris-Foulkes estimate = -477.06495445 Ry estimated scf accuracy < 1.35512373 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 3.8 total cpu time spent up to now is 76.7 secs total energy = -476.78740727 Ry Harris-Foulkes estimate = -476.86854694 Ry estimated scf accuracy < 0.22185797 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.8 total cpu time spent up to now is 91.6 secs total energy = -476.81713579 Ry Harris-Foulkes estimate = -476.82139459 Ry estimated scf accuracy < 0.01085723 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 6.7 total cpu time spent up to now is 114.7 secs total energy = -476.81979445 Ry Harris-Foulkes estimate = -476.82020352 Ry estimated scf accuracy < 0.00101992 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 3.0 total cpu time spent up to now is 130.4 secs total energy = -476.82003167 Ry Harris-Foulkes estimate = -476.82012360 Ry estimated scf accuracy < 0.00024412 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 2.0 total cpu time spent up to now is 143.5 secs total energy = -476.82005433 Ry Harris-Foulkes estimate = -476.82006623 Ry estimated scf accuracy < 0.00003382 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 158.0 secs total energy = -476.82006027 Ry Harris-Foulkes estimate = -476.82006087 Ry estimated scf accuracy < 0.00000168 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 174.3 secs total energy = -476.82006087 Ry Harris-Foulkes estimate = -476.82006096 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 189.5 secs total energy = -476.82006093 Ry Harris-Foulkes estimate = -476.82006094 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-11, avg # of iterations = 2.1 total cpu time spent up to now is 203.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10327 PWs) bands (ev): -37.4135 -37.4135 -37.4113 -37.4113 -23.7071 -23.7071 -23.7039 -23.7039 -18.3504 -18.3504 -18.3351 -18.3351 -16.9418 -16.9418 -16.9094 -16.9094 -16.8639 -16.8639 -16.8601 -16.8601 -8.5692 -8.5692 -8.3275 -8.3275 -7.5092 -7.5092 -7.4313 -7.4313 -7.2897 -7.2897 -7.2483 -7.2483 -7.2080 -7.2080 -7.1276 -7.1276 -6.4523 -6.4523 -6.4361 -6.4361 -6.3021 -6.3021 -6.2902 -6.2902 -6.1735 -6.1735 -6.1389 -6.1389 -1.9077 -1.9077 -1.6176 -1.6176 0.7724 0.7724 1.2327 1.2327 1.3349 1.3349 1.4786 1.4786 1.7606 1.7606 2.0175 2.0175 2.0863 2.0863 2.8764 2.8764 2.9366 2.9366 3.0520 3.0520 3.2171 3.2171 3.3980 3.3980 3.5175 3.5175 3.6851 3.6851 4.0408 4.0408 4.1629 4.1629 4.2732 4.2732 4.3484 4.3484 4.6362 4.6362 4.7139 4.7139 4.7971 4.7971 5.0376 5.0376 7.6468 7.6468 7.8577 7.8577 8.1148 8.1148 8.3727 8.3727 8.5938 8.5938 8.8358 8.8358 8.8931 8.8931 9.1590 9.1590 9.2540 9.2540 9.4165 9.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 10290 PWs) bands (ev): -37.4134 -37.4134 -37.4113 -37.4113 -23.7071 -23.7071 -23.7038 -23.7038 -18.3503 -18.3503 -18.3351 -18.3351 -16.9418 -16.9418 -16.9094 -16.9094 -16.8639 -16.8639 -16.8601 -16.8601 -8.6113 -8.6112 -8.3143 -8.3134 -7.4945 -7.4899 -7.4053 -7.3930 -7.2714 -7.2637 -7.2424 -7.2324 -7.1530 -7.1482 -7.1259 -7.1119 -6.5472 -6.5395 -6.5004 -6.4944 -6.3066 -6.3016 -6.2550 -6.2510 -6.1955 -6.1916 -6.1487 -6.1477 -1.8292 -1.8290 -1.6796 -1.6795 0.8933 0.8954 1.2434 1.2463 1.3546 1.3575 1.4619 1.4672 1.7210 1.7219 2.0538 2.0584 2.1636 2.1669 2.8579 2.8684 2.9777 2.9806 3.1373 3.1526 3.2569 3.2680 3.3018 3.3104 3.5488 3.5566 3.5649 3.5752 3.9091 3.9138 3.9903 4.0032 4.2073 4.2243 4.2814 4.2873 4.5410 4.5558 4.5912 4.6032 4.8875 4.8904 5.0040 5.0049 7.6235 7.6253 7.9382 7.9396 8.1702 8.1733 8.6221 8.6256 8.6611 8.6680 8.8260 8.8438 8.8565 8.8688 9.0605 9.0688 9.2856 9.2883 9.4272 9.4396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570-0.0786 ( 10299 PWs) bands (ev): -37.4133 -37.4133 -37.4114 -37.4114 -23.7066 -23.7066 -23.7043 -23.7043 -18.3501 -18.3485 -18.3373 -18.3359 -16.9416 -16.9381 -16.9147 -16.9115 -16.8644 -16.8627 -16.8611 -16.8597 -8.5074 -8.5064 -8.3315 -8.3291 -7.5049 -7.4938 -7.4340 -7.4306 -7.2752 -7.2601 -7.2546 -7.2361 -7.1844 -7.1661 -7.1390 -7.1309 -6.5896 -6.5827 -6.4658 -6.4563 -6.3241 -6.3203 -6.2723 -6.2617 -6.1968 -6.1940 -6.1322 -6.1285 -1.8382 -1.8380 -1.5919 -1.5913 0.8477 0.8491 1.1509 1.1588 1.2456 1.2504 1.4179 1.4317 1.6550 1.6622 2.0286 2.0501 2.1766 2.1896 2.8502 2.8558 3.0240 3.0326 3.1621 3.1690 3.3427 3.3587 3.4458 3.4620 3.6617 3.6751 3.7667 3.7808 3.9497 3.9594 4.0402 4.0470 4.1181 4.1236 4.2869 4.2999 4.4195 4.4476 4.7132 4.7133 4.8422 4.8496 4.9729 4.9781 7.5008 7.5034 7.8551 7.8608 7.9649 7.9690 8.4585 8.4677 8.6630 8.6743 8.7748 8.7950 8.7982 8.8182 9.1943 9.2063 9.2720 9.2904 9.4292 9.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570 0.1924 ( 10300 PWs) bands (ev): -37.4133 -37.4133 -37.4114 -37.4114 -23.7066 -23.7066 -23.7043 -23.7043 -18.3501 -18.3485 -18.3373 -18.3359 -16.9416 -16.9381 -16.9147 -16.9115 -16.8644 -16.8626 -16.8611 -16.8597 -8.5215 -8.5209 -8.2931 -8.2914 -7.5175 -7.5012 -7.4536 -7.4342 -7.2994 -7.2852 -7.2725 -7.2439 -7.2078 -7.1893 -7.1524 -7.1341 -6.5628 -6.5556 -6.3957 -6.3890 -6.3187 -6.3171 -6.3113 -6.3033 -6.1828 -6.1756 -6.1377 -6.1299 -1.7362 -1.7360 -1.6661 -1.6655 0.8786 0.8800 1.1655 1.1754 1.1886 1.1950 1.4350 1.4466 1.5745 1.5839 2.0078 2.0154 2.2298 2.2374 2.9084 2.9218 3.0344 3.0508 3.1353 3.1370 3.2725 3.2769 3.4264 3.4411 3.4894 3.4950 3.6622 3.6785 3.9235 3.9355 4.0634 4.0802 4.1700 4.1817 4.3948 4.3972 4.5480 4.5619 4.6915 4.6960 4.8149 4.8237 4.9731 4.9782 7.5717 7.5764 7.8892 7.8933 8.0254 8.0326 8.6168 8.6305 8.7355 8.7564 8.7815 8.7999 8.9147 8.9327 9.1576 9.1836 9.2672 9.2830 9.3876 9.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570-0.3495 ( 10286 PWs) bands (ev): -37.4133 -37.4133 -37.4114 -37.4114 -23.7066 -23.7066 -23.7043 -23.7043 -18.3501 -18.3485 -18.3373 -18.3359 -16.9416 -16.9381 -16.9147 -16.9115 -16.8644 -16.8626 -16.8611 -16.8597 -8.5371 -8.5363 -8.3240 -8.3222 -7.4936 -7.4802 -7.4109 -7.4043 -7.2704 -7.2496 -7.2257 -7.2204 -7.1585 -7.1576 -7.1158 -7.1082 -6.6573 -6.6511 -6.4884 -6.4837 -6.3099 -6.3057 -6.2639 -6.2563 -6.1972 -6.1879 -6.1656 -6.1623 -1.7948 -1.7946 -1.6159 -1.6155 0.9556 0.9580 1.1566 1.1639 1.2925 1.3035 1.4243 1.4373 1.5696 1.5735 2.0707 2.0792 2.3048 2.3141 2.8996 2.9173 2.9496 2.9586 3.0645 3.0780 3.3711 3.3721 3.3901 3.3967 3.4486 3.4612 3.6955 3.7179 3.9302 3.9473 4.0446 4.0604 4.1592 4.1782 4.2288 4.2323 4.3825 4.4010 4.6666 4.6705 4.9164 4.9212 4.9383 4.9449 7.5884 7.5922 7.8292 7.8315 8.0804 8.0835 8.5728 8.5794 8.6704 8.6840 8.8138 8.8320 8.9493 8.9632 9.1690 9.1865 9.3093 9.3182 9.3751 9.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5140 0.1572 ( 10290 PWs) bands (ev): -37.4133 -37.4133 -37.4115 -37.4115 -23.7058 -23.7058 -23.7051 -23.7051 -18.3481 -18.3481 -18.3384 -18.3384 -16.9374 -16.9374 -16.9173 -16.9173 -16.8635 -16.8635 -16.8604 -16.8604 -8.3994 -8.3994 -8.3774 -8.3774 -7.4699 -7.4699 -7.4549 -7.4549 -7.2486 -7.2486 -7.2230 -7.2230 -7.1550 -7.1550 -7.1230 -7.1230 -6.7063 -6.7063 -6.5223 -6.5223 -6.3406 -6.3406 -6.2572 -6.2572 -6.2049 -6.2049 -6.1199 -6.1199 -1.7366 -1.7366 -1.6076 -1.6076 0.9605 0.9605 1.0696 1.0696 1.1892 1.1892 1.3413 1.3413 1.5343 1.5343 2.1156 2.1156 2.4818 2.4818 2.8733 2.8733 2.9095 2.9095 3.2589 3.2589 3.3732 3.3732 3.4720 3.4720 3.5903 3.5903 3.6856 3.6856 3.9509 3.9509 4.0180 4.0180 4.1355 4.1355 4.2660 4.2660 4.6074 4.6074 4.6624 4.6624 4.7967 4.7967 4.8853 4.8853 7.3669 7.3669 7.8638 7.8638 7.9595 7.9595 8.3129 8.3129 8.4241 8.4241 8.7917 8.7917 8.8837 8.8837 9.0090 9.0090 9.3948 9.3948 9.4629 9.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5140 0.4281 ( 10293 PWs) bands (ev): -37.4133 -37.4133 -37.4115 -37.4115 -23.7058 -23.7058 -23.7051 -23.7051 -18.3481 -18.3481 -18.3384 -18.3384 -16.9374 -16.9374 -16.9173 -16.9173 -16.8635 -16.8635 -16.8604 -16.8604 -8.3952 -8.3945 -8.3477 -8.3465 -7.5034 -7.4868 -7.4820 -7.4597 -7.2886 -7.2723 -7.2602 -7.2484 -7.2011 -7.1840 -7.1621 -7.1455 -6.6314 -6.6305 -6.4124 -6.4063 -6.3390 -6.3349 -6.3095 -6.3072 -6.1768 -6.1681 -6.1464 -6.1373 -1.7013 -1.7011 -1.6080 -1.6077 0.9921 0.9956 1.0298 1.0301 1.2006 1.2049 1.3544 1.3665 1.4357 1.4495 2.0124 2.0162 2.5413 2.5422 2.7977 2.7994 2.9958 3.0103 3.0840 3.0971 3.2946 3.3072 3.3369 3.3519 3.5854 3.5855 3.8069 3.8107 4.0015 4.0211 4.0804 4.0905 4.1037 4.1221 4.2523 4.2591 4.6109 4.6157 4.7341 4.7388 4.8119 4.8138 4.9145 4.9153 7.4036 7.4042 7.9536 7.9622 7.9668 7.9781 8.4957 8.5025 8.6398 8.6484 8.9173 8.9192 9.0261 9.0326 9.0996 9.1001 9.3510 9.3544 9.4991 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10313 PWs) bands (ev): -37.4131 -37.4131 -37.4116 -37.4116 -23.7066 -23.7066 -23.7043 -23.7043 -18.3484 -18.3480 -18.3376 -18.3372 -16.9379 -16.9369 -16.9153 -16.9138 -16.8635 -16.8630 -16.8610 -16.8601 -8.5049 -8.5048 -8.3247 -8.3247 -7.5208 -7.5110 -7.4528 -7.4480 -7.3013 -7.2907 -7.2891 -7.2661 -7.2096 -7.1952 -7.1299 -7.1296 -6.4936 -6.4909 -6.4400 -6.4330 -6.3848 -6.3781 -6.2761 -6.2697 -6.1849 -6.1793 -6.1294 -6.1274 -1.7027 -1.7025 -1.5096 -1.5094 0.9392 0.9415 1.2136 1.2231 1.4464 1.4511 1.4817 1.4915 1.6881 1.6929 1.7124 1.7220 2.3377 2.3410 2.8359 2.8389 2.8533 2.8664 3.1439 3.1453 3.2824 3.2831 3.4642 3.4846 3.5378 3.5426 3.7472 3.7615 3.8752 3.8778 3.9952 4.0002 4.2015 4.2028 4.2271 4.2404 4.4088 4.4129 4.4854 4.4914 4.5294 4.5506 4.6247 4.6492 7.7409 7.7427 8.0026 8.0056 8.3308 8.3356 8.3905 8.3958 8.5101 8.5173 8.8647 8.8702 8.9564 8.9564 9.1365 9.1540 9.2566 9.2612 9.4694 9.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2710 ( 10288 PWs) bands (ev): -37.4131 -37.4131 -37.4116 -37.4116 -23.7066 -23.7066 -23.7043 -23.7043 -18.3484 -18.3480 -18.3376 -18.3372 -16.9379 -16.9369 -16.9153 -16.9137 -16.8634 -16.8629 -16.8610 -16.8600 -8.5430 -8.5428 -8.3240 -8.3233 -7.5010 -7.4979 -7.4160 -7.4095 -7.2859 -7.2835 -7.2449 -7.2336 -7.1596 -7.1500 -7.1208 -7.1110 -6.5802 -6.5771 -6.4887 -6.4845 -6.3739 -6.3709 -6.3122 -6.3085 -6.1689 -6.1653 -6.1356 -6.1326 -1.6392 -1.6390 -1.5385 -1.5382 1.0479 1.0525 1.2661 1.2834 1.4029 1.4148 1.4506 1.4566 1.7141 1.7202 1.7716 1.7773 2.3528 2.3545 2.8453 2.8553 2.8966 2.9038 3.0669 3.0774 3.2581 3.2706 3.4501 3.4632 3.5579 3.5663 3.6293 3.6366 3.8181 3.8247 3.9733 3.9814 4.0346 4.0396 4.1669 4.1808 4.3219 4.3363 4.4644 4.4701 4.5476 4.5677 4.7195 4.7310 7.7327 7.7350 8.0693 8.0753 8.3708 8.3775 8.5059 8.5109 8.5722 8.5841 8.8372 8.8458 8.8985 8.9055 9.1090 9.1190 9.3817 9.3885 9.5351 9.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570-0.0786 ( 10294 PWs) bands (ev): -37.4131 -37.4131 -37.4117 -37.4117 -23.7062 -23.7062 -23.7046 -23.7046 -18.3482 -18.3470 -18.3391 -18.3381 -16.9380 -16.9351 -16.9190 -16.9164 -16.8636 -16.8623 -16.8608 -16.8593 -8.4508 -8.4502 -8.3201 -8.3180 -7.5187 -7.5108 -7.4481 -7.4408 -7.2897 -7.2798 -7.2562 -7.2444 -7.1827 -7.1577 -7.1312 -7.1279 -6.5712 -6.5660 -6.5164 -6.5114 -6.3930 -6.3877 -6.3181 -6.3116 -6.1790 -6.1748 -6.1254 -6.1231 -1.6327 -1.6323 -1.4502 -1.4498 0.9269 0.9338 1.1923 1.1951 1.3072 1.3196 1.4470 1.4626 1.6670 1.6701 1.8994 1.9054 2.3251 2.3312 2.7213 2.7255 2.9592 2.9649 3.1708 3.1736 3.3483 3.3623 3.5079 3.5259 3.6563 3.6629 3.7478 3.7577 3.7986 3.8101 3.9498 3.9663 4.0555 4.0656 4.1900 4.2059 4.3046 4.3184 4.4509 4.4696 4.5469 4.5643 4.7105 4.7267 7.7176 7.7274 7.9162 7.9244 8.3051 8.3117 8.3973 8.4021 8.5184 8.5253 8.7833 8.7871 8.9306 8.9358 9.1357 9.1489 9.3414 9.3556 9.5294 9.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570 0.1924 ( 10300 PWs) bands (ev): -37.4131 -37.4131 -37.4117 -37.4117 -23.7062 -23.7062 -23.7046 -23.7046 -18.3481 -18.3470 -18.3391 -18.3380 -16.9380 -16.9351 -16.9190 -16.9164 -16.8636 -16.8622 -16.8608 -16.8592 -8.4603 -8.4601 -8.2882 -8.2868 -7.5354 -7.5260 -7.4531 -7.4433 -7.3260 -7.3125 -7.2557 -7.2465 -7.2101 -7.1912 -7.1407 -7.1299 -6.5504 -6.5420 -6.4578 -6.4426 -6.4089 -6.4014 -6.2913 -6.2820 -6.2047 -6.1949 -6.1273 -6.1213 -1.5497 -1.5492 -1.5096 -1.5090 0.9753 0.9831 1.1729 1.1776 1.2455 1.2617 1.4035 1.4227 1.7068 1.7131 1.8615 1.8671 2.3260 2.3333 2.7699 2.7779 2.9651 2.9718 3.1393 3.1483 3.3512 3.3690 3.4431 3.4551 3.5766 3.5888 3.6935 3.7111 3.8460 3.8519 3.8967 3.9015 3.9967 4.0062 4.2209 4.2365 4.3698 4.3840 4.4560 4.4801 4.5946 4.6091 4.7137 4.7203 7.7727 7.7875 7.9940 7.9979 8.3114 8.3207 8.4887 8.4918 8.6869 8.6913 8.8605 8.8803 8.9386 8.9439 9.1382 9.1543 9.3521 9.3679 9.5086 9.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570-0.3495 ( 10285 PWs) bands (ev): -37.4131 -37.4131 -37.4117 -37.4117 -23.7062 -23.7062 -23.7046 -23.7046 -18.3481 -18.3470 -18.3391 -18.3381 -16.9380 -16.9351 -16.9190 -16.9164 -16.8636 -16.8622 -16.8608 -16.8593 -8.4764 -8.4760 -8.3200 -8.3186 -7.5150 -7.5071 -7.4184 -7.4145 -7.2896 -7.2768 -7.2185 -7.2149 -7.1513 -7.1426 -7.1149 -7.1047 -6.6398 -6.6364 -6.5240 -6.5205 -6.3704 -6.3590 -6.3273 -6.3216 -6.1946 -6.1899 -6.1511 -6.1494 -1.5983 -1.5980 -1.4506 -1.4502 1.0502 1.0597 1.2212 1.2276 1.2649 1.2763 1.4501 1.4638 1.6369 1.6407 1.9650 1.9691 2.3409 2.3480 2.7039 2.7095 2.9543 2.9596 3.0574 3.0602 3.3039 3.3129 3.4302 3.4571 3.5469 3.5623 3.7561 3.7751 3.8444 3.8468 3.9430 3.9475 4.0610 4.0677 4.1753 4.1856 4.3222 4.3315 4.3680 4.3742 4.5530 4.5563 4.7361 4.7407 7.7804 7.7946 7.9438 7.9462 8.3131 8.3212 8.4637 8.4711 8.6655 8.6788 8.7506 8.7576 8.8992 8.9041 9.2086 9.2190 9.3959 9.4188 9.5694 9.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5140 0.1572 ( 10298 PWs) bands (ev): -37.4130 -37.4130 -37.4117 -37.4117 -23.7057 -23.7057 -23.7052 -23.7052 -18.3469 -18.3467 -18.3400 -18.3398 -16.9366 -16.9341 -16.9220 -16.9203 -16.8635 -16.8618 -16.8607 -16.8587 -8.3625 -8.3619 -8.3463 -8.3460 -7.5119 -7.5114 -7.4509 -7.4410 -7.2603 -7.2593 -7.2193 -7.2115 -7.1453 -7.1370 -7.1189 -7.1164 -6.6699 -6.6687 -6.5941 -6.5927 -6.3892 -6.3824 -6.3758 -6.3755 -6.1719 -6.1702 -6.1137 -6.1113 -1.5435 -1.5433 -1.4148 -1.4147 0.9447 0.9521 1.1029 1.1164 1.3025 1.3135 1.4441 1.4515 1.4912 1.4969 2.0788 2.0798 2.6172 2.6178 2.6432 2.6495 2.7746 2.7817 3.1876 3.1880 3.4401 3.4410 3.5222 3.5436 3.6190 3.6328 3.6848 3.7003 3.8068 3.8104 3.9632 3.9758 4.0389 4.0426 4.2017 4.2108 4.3306 4.3416 4.3740 4.3761 4.5833 4.5850 4.6569 4.6604 7.6342 7.6373 8.0648 8.0675 8.0894 8.0915 8.3759 8.3784 8.4185 8.4216 8.6984 8.7056 9.0666 9.0674 9.1179 9.1183 9.4153 9.4161 9.4758 9.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5140 0.4281 ( 10280 PWs) bands (ev): -37.4130 -37.4130 -37.4117 -37.4117 -23.7056 -23.7056 -23.7052 -23.7052 -18.3469 -18.3467 -18.3400 -18.3398 -16.9366 -16.9341 -16.9220 -16.9203 -16.8634 -16.8618 -16.8607 -16.8587 -8.3564 -8.3558 -8.3136 -8.3125 -7.5401 -7.5336 -7.4664 -7.4604 -7.3193 -7.3008 -7.2541 -7.2486 -7.1874 -7.1673 -7.1505 -7.1402 -6.5992 -6.5928 -6.4825 -6.4740 -6.4072 -6.4006 -6.3154 -6.3084 -6.2157 -6.2082 -6.1399 -6.1346 -1.5142 -1.5139 -1.4181 -1.4179 0.9987 1.0069 1.0957 1.1066 1.2171 1.2304 1.3591 1.3717 1.5657 1.5739 1.9898 1.9932 2.5365 2.5377 2.6527 2.6586 2.8579 2.8627 3.0990 3.1033 3.4046 3.4189 3.5419 3.5492 3.6164 3.6375 3.7287 3.7395 3.8018 3.8122 3.8733 3.8807 4.0634 4.0711 4.2035 4.2063 4.3135 4.3249 4.3952 4.4033 4.6118 4.6201 4.7436 4.7470 7.6666 7.6692 8.1076 8.1181 8.1679 8.1783 8.5007 8.5027 8.6649 8.6738 8.8805 8.8924 9.0332 9.0447 9.1067 9.1248 9.4370 9.4469 9.4690 9.4816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 10286 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3431 -18.3431 -18.3426 -18.3426 -16.9272 -16.9272 -16.9255 -16.9255 -16.8622 -16.8622 -16.8613 -16.8613 -8.3797 -8.3797 -8.3796 -8.3796 -7.5051 -7.5051 -7.4948 -7.4948 -7.3050 -7.3050 -7.2866 -7.2866 -7.1727 -7.1727 -7.1681 -7.1681 -6.5274 -6.5274 -6.5215 -6.5215 -6.3325 -6.3325 -6.3296 -6.3296 -6.1397 -6.1397 -6.1382 -6.1382 -1.4471 -1.4471 -1.4467 -1.4467 1.2089 1.2089 1.2126 1.2126 1.3386 1.3386 1.3447 1.3447 1.8503 1.8503 1.8536 1.8536 2.5815 2.5815 2.5923 2.5923 2.9462 2.9462 2.9540 2.9540 3.2370 3.2370 3.2421 3.2421 3.6213 3.6213 3.6239 3.6239 3.8457 3.8457 3.8477 3.8477 4.0000 4.0000 4.0218 4.0218 4.2941 4.2941 4.3358 4.3358 4.5539 4.5539 4.5755 4.5755 7.9598 7.9598 7.9644 7.9644 8.1792 8.1792 8.1793 8.1793 8.7770 8.7770 8.7773 8.7773 9.2218 9.2218 9.2319 9.2319 9.4013 9.4013 9.4051 9.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2710 ( 10296 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3431 -18.3431 -18.3426 -18.3426 -16.9272 -16.9272 -16.9255 -16.9255 -16.8622 -16.8622 -16.8612 -16.8612 -8.4035 -8.4035 -8.4031 -8.4031 -7.4742 -7.4742 -7.4675 -7.4675 -7.2704 -7.2704 -7.2553 -7.2553 -7.1485 -7.1485 -7.1369 -7.1369 -6.5688 -6.5688 -6.5599 -6.5599 -6.3828 -6.3828 -6.3780 -6.3780 -6.1323 -6.1323 -6.1281 -6.1281 -1.4200 -1.4200 -1.4190 -1.4190 1.2443 1.2443 1.2510 1.2510 1.4101 1.4101 1.4216 1.4216 1.7975 1.7975 1.8078 1.8078 2.5985 2.5985 2.6080 2.6080 2.9378 2.9378 2.9484 2.9484 3.1860 3.1860 3.1940 3.1940 3.5175 3.5175 3.5247 3.5247 3.8087 3.8087 3.8179 3.8179 3.9764 3.9764 3.9853 3.9853 4.3342 4.3342 4.3654 4.3654 4.5594 4.5594 4.5759 4.5759 7.9972 7.9972 8.0015 8.0015 8.2913 8.2913 8.2955 8.2955 8.6948 8.6948 8.6973 8.6973 9.2430 9.2430 9.2519 9.2519 9.4574 9.4574 9.4649 9.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570-0.0786 ( 10302 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3434 -18.3434 -18.3430 -18.3430 -16.9290 -16.9290 -16.9265 -16.9265 -16.8622 -16.8622 -16.8600 -16.8600 -8.3497 -8.3497 -8.3484 -8.3484 -7.5076 -7.5076 -7.4871 -7.4871 -7.2833 -7.2833 -7.2661 -7.2661 -7.1527 -7.1527 -7.1362 -7.1362 -6.5773 -6.5773 -6.5687 -6.5687 -6.4057 -6.4057 -6.3997 -6.3997 -6.1320 -6.1320 -6.1302 -6.1302 -1.3661 -1.3661 -1.3657 -1.3657 1.0941 1.0941 1.1074 1.1074 1.5121 1.5121 1.5382 1.5382 1.7352 1.7352 1.7453 1.7453 2.5281 2.5281 2.5416 2.5416 2.9738 2.9738 2.9807 2.9807 3.2333 3.2333 3.2456 3.2456 3.6390 3.6390 3.6561 3.6561 3.7667 3.7667 3.7788 3.7788 4.0412 4.0412 4.0595 4.0595 4.3309 4.3309 4.3432 4.3432 4.5457 4.5457 4.5592 4.5592 7.9716 7.9716 7.9914 7.9914 8.2896 8.2896 8.3002 8.3002 8.6689 8.6689 8.6839 8.6839 9.1228 9.1228 9.1412 9.1412 9.3896 9.3896 9.4086 9.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570 0.1924 ( 10274 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3434 -18.3434 -18.3429 -18.3429 -16.9290 -16.9290 -16.9265 -16.9265 -16.8621 -16.8621 -16.8599 -16.8599 -8.3409 -8.3409 -8.3400 -8.3400 -7.5191 -7.5191 -7.4817 -7.4817 -7.3283 -7.3283 -7.2750 -7.2750 -7.1689 -7.1689 -7.1546 -7.1546 -6.5475 -6.5475 -6.5350 -6.5350 -6.3819 -6.3819 -6.3737 -6.3737 -6.1468 -6.1468 -6.1424 -6.1424 -1.3562 -1.3562 -1.3552 -1.3552 1.0990 1.0990 1.1115 1.1115 1.5040 1.5040 1.5210 1.5210 1.7040 1.7040 1.7173 1.7173 2.5089 2.5089 2.5218 2.5218 3.0771 3.0771 3.0879 3.0879 3.2234 3.2234 3.2343 3.2343 3.5135 3.5135 3.5227 3.5227 3.7800 3.7800 3.7963 3.7963 4.0424 4.0424 4.0603 4.0603 4.2800 4.2800 4.2993 4.2993 4.5859 4.5859 4.5954 4.5954 8.0270 8.0270 8.0475 8.0475 8.3871 8.3871 8.4019 8.4019 8.7269 8.7269 8.7400 8.7400 9.1192 9.1192 9.1349 9.1349 9.4399 9.4399 9.4570 9.4570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570-0.3495 ( 10294 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3434 -18.3434 -18.3429 -18.3429 -16.9290 -16.9290 -16.9265 -16.9265 -16.8621 -16.8621 -16.8599 -16.8599 -8.3642 -8.3642 -8.3633 -8.3633 -7.5093 -7.5093 -7.4644 -7.4644 -7.2835 -7.2835 -7.2202 -7.2202 -7.1321 -7.1321 -7.1158 -7.1158 -6.5902 -6.5902 -6.5852 -6.5852 -6.4197 -6.4197 -6.4129 -6.4129 -6.1540 -6.1540 -6.1501 -6.1501 -1.3404 -1.3404 -1.3397 -1.3397 1.1642 1.1642 1.1744 1.1744 1.5316 1.5316 1.5554 1.5554 1.6856 1.6856 1.7022 1.7022 2.5142 2.5142 2.5190 2.5190 2.9314 2.9314 2.9395 2.9395 3.2028 3.2028 3.2161 3.2161 3.5498 3.5498 3.5658 3.5658 3.8878 3.8878 3.9056 3.9056 4.0165 4.0165 4.0409 4.0409 4.2842 4.2842 4.2934 4.2934 4.5306 4.5306 4.5439 4.5439 8.0176 8.0176 8.0391 8.0391 8.3338 8.3338 8.3459 8.3459 8.6221 8.6221 8.6342 8.6342 9.1905 9.1905 9.2155 9.2155 9.4608 9.4608 9.4770 9.4770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5140 0.1572 ( 10300 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3436 -18.3436 -18.3434 -18.3434 -16.9306 -16.9306 -16.9277 -16.9277 -16.8617 -16.8617 -16.8591 -16.8591 -8.3179 -8.3179 -8.3172 -8.3172 -7.5024 -7.5024 -7.4960 -7.4960 -7.2452 -7.2452 -7.2378 -7.2378 -7.1123 -7.1123 -7.1111 -7.1111 -6.6387 -6.6387 -6.6359 -6.6359 -6.4783 -6.4783 -6.4742 -6.4742 -6.1207 -6.1207 -6.1188 -6.1188 -1.2839 -1.2839 -1.2836 -1.2836 1.1245 1.1245 1.1390 1.1390 1.3720 1.3720 1.3846 1.3846 1.7890 1.7890 1.7943 1.7943 2.5606 2.5606 2.5641 2.5641 2.9218 2.9218 2.9235 2.9235 3.2844 3.2844 3.2845 3.2845 3.6961 3.6961 3.7089 3.7089 3.8255 3.8255 3.8522 3.8522 4.0241 4.0241 4.0356 4.0356 4.2122 4.2122 4.2141 4.2141 4.5331 4.5331 4.5340 4.5340 8.0275 8.0275 8.0303 8.0303 8.2699 8.2699 8.2733 8.2733 8.5971 8.5971 8.5991 8.5991 9.1344 9.1344 9.1381 9.1381 9.4135 9.4135 9.4228 9.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5140 0.4281 ( 10282 PWs) bands (ev): -37.4124 -37.4124 -37.4124 -37.4124 -23.7054 -23.7054 -23.7054 -23.7054 -18.3436 -18.3436 -18.3433 -18.3433 -16.9306 -16.9306 -16.9277 -16.9277 -16.8616 -16.8616 -16.8591 -16.8591 -8.2966 -8.2966 -8.2954 -8.2954 -7.5269 -7.5269 -7.5076 -7.5076 -7.3173 -7.3173 -7.2819 -7.2819 -7.1542 -7.1542 -7.1370 -7.1370 -6.5558 -6.5558 -6.5407 -6.5407 -6.4334 -6.4334 -6.4204 -6.4204 -6.1638 -6.1638 -6.1590 -6.1590 -1.2759 -1.2759 -1.2753 -1.2753 1.1031 1.1031 1.1174 1.1174 1.4382 1.4382 1.4519 1.4519 1.6779 1.6779 1.6823 1.6823 2.4963 2.4963 2.5015 2.5015 3.0626 3.0626 3.0687 3.0687 3.2635 3.2635 3.2710 3.2710 3.5593 3.5593 3.5779 3.5779 3.8849 3.8849 3.9099 3.9099 4.0134 4.0134 4.0264 4.0264 4.1872 4.1872 4.1963 4.1963 4.5734 4.5734 4.5781 4.5781 8.1088 8.1088 8.1104 8.1104 8.3051 8.3051 8.3149 8.3149 8.7395 8.7395 8.7473 8.7473 9.1979 9.1979 9.2105 9.2105 9.3851 9.3851 9.3979 9.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6720 ev ! total energy = -476.82006094 Ry Harris-Foulkes estimate = -476.82006094 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.81996959 Ry hartree contribution = 88.17273277 Ry xc contribution = -112.76518249 Ry ewald contribution = -344.40764163 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KYGeS4.save init_run : 13.74s CPU 7.77s WALL ( 1 calls) electrons : 292.00s CPU 192.43s WALL ( 1 calls) Called by init_run: wfcinit : 11.38s CPU 6.12s WALL ( 1 calls) potinit : 0.30s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 231.55s CPU 160.18s WALL ( 12 calls) sum_band : 51.78s CPU 27.40s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.38s CPU 0.19s WALL ( 12 calls) newd : 8.41s CPU 4.66s WALL ( 12 calls) mix_rho : 0.33s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.31s WALL ( 525 calls) cegterg : 222.12s CPU 155.32s WALL ( 252 calls) Called by sum_band: sum_band:bec : 12.14s CPU 6.17s WALL ( 252 calls) addusdens : 2.59s CPU 1.56s WALL ( 12 calls) Called by *egterg: h_psi : 152.38s CPU 95.28s WALL ( 1074 calls) s_psi : 14.90s CPU 9.54s WALL ( 1074 calls) g_psi : 0.12s CPU 0.09s WALL ( 801 calls) cdiaghg : 45.54s CPU 41.11s WALL ( 1032 calls) cegterg:over : 6.37s CPU 5.88s WALL ( 801 calls) cegterg:upda : 5.10s CPU 3.60s WALL ( 801 calls) cegterg:last : 1.22s CPU 1.24s WALL ( 252 calls) cdiaghg:chol : 1.64s CPU 1.54s WALL ( 1032 calls) cdiaghg:inve : 1.22s CPU 1.13s WALL ( 1032 calls) cdiaghg:para : 2.99s CPU 2.75s WALL ( 2064 calls) Called by h_psi: h_psi:vloc : 119.51s CPU 74.48s WALL ( 1074 calls) h_psi:vnl : 32.64s CPU 20.65s WALL ( 1074 calls) add_vuspsi : 18.57s CPU 11.54s WALL ( 1074 calls) General routines calbec : 21.17s CPU 12.74s WALL ( 1326 calls) fft : 1.40s CPU 0.80s WALL ( 366 calls) ffts : 0.16s CPU 0.09s WALL ( 96 calls) fftw : 141.67s CPU 85.89s WALL ( 379400 calls) interpolate : 0.37s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 101.94s CPU 63.56s WALL ( 379862 calls) PWSCF : 5m16.70s CPU 3m34.54s WALL This run was terminated on: 21:43: 9 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=