Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 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 99 29 9 5703 930 160 Max 100 30 10 5706 955 163 Sum 7143 2143 665 410697 67761 11583 bravais-lattice index = 14 lattice parameter (alat) = 12.5658 a.u. unit-cell volume = 1505.8744 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 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)= 12.565801 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.270884 celldm(5)= -0.270884 celldm(6)= -0.458233 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.458233 0.888832 0.000000 ) a(3) = ( -0.270884 -0.444416 0.853883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.515544 0.585560 ) b(2) = ( 0.000000 1.125072 0.585560 ) b(3) = ( 0.000000 0.000000 1.171121 ) PseudoPot. # 1 for Cd read from file: /users/gautes/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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_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= 24 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 0.2927801), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5855603), wk = 0.0156250 k( 4) = ( 0.0000000 0.2812679 0.1463901), wk = 0.0625000 k( 5) = ( 0.0000000 0.2812679 0.4391702), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5625358 -0.2927801), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5625358 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1288861 0.1463901), wk = 0.0625000 k( 9) = ( 0.2500000 0.1288861 0.4391702), wk = 0.0625000 k( 10) = ( 0.2500000 0.4101540 0.2927801), wk = 0.0625000 k( 11) = ( 0.2500000 0.4101540 0.5855603), wk = 0.0312500 k( 12) = ( 0.2500000 0.4101540 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4336497 -0.1463901), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4336497 -0.7319503), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1523818 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1523818 0.2927801), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1523818 -0.5855603), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2577722 -0.2927801), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2577722 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0234957 -0.1463901), wk = 0.0625000 k( 21) = ( -0.5000000 0.0234957 -0.7319503), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8203080 -0.5855603), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8203080 -0.2927801), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8203080 -1.1711205), 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 410697 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 67761 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 248, 82) NL pseudopotentials 0.36 Mb ( 124, 192) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5704) G-vector shells 0.02 Mb ( 2696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 248, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 67.95708, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 4.9 total cpu time spent up to now is 32.2 secs total energy = -464.51029315 Ry Harris-Foulkes estimate = -464.67719259 Ry estimated scf accuracy < 0.26358362 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 3.5 total cpu time spent up to now is 45.7 secs total energy = -464.56236697 Ry Harris-Foulkes estimate = -464.64455802 Ry estimated scf accuracy < 0.14529213 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.3 total cpu time spent up to now is 57.5 secs total energy = -464.59940251 Ry Harris-Foulkes estimate = -464.60358830 Ry estimated scf accuracy < 0.00863273 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 6.2 total cpu time spent up to now is 71.6 secs total energy = -464.60169119 Ry Harris-Foulkes estimate = -464.60186297 Ry estimated scf accuracy < 0.00060856 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 4.5 total cpu time spent up to now is 84.6 secs total energy = -464.60179534 Ry Harris-Foulkes estimate = -464.60182390 Ry estimated scf accuracy < 0.00005556 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.5 secs total energy = -464.60181294 Ry Harris-Foulkes estimate = -464.60181444 Ry estimated scf accuracy < 0.00000526 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 108.0 secs total energy = -464.60181434 Ry Harris-Foulkes estimate = -464.60181430 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.7 secs total energy = -464.60181440 Ry Harris-Foulkes estimate = -464.60181440 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 132.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8443 PWs) bands (ev): -24.1093 -24.1093 -24.0519 -24.0519 -16.4304 -16.4304 -16.4299 -16.4299 -15.4277 -15.4277 -15.3876 -15.3876 -15.3867 -15.3867 -7.9964 -7.9964 -7.7633 -7.7633 -7.5950 -7.5950 -7.5459 -7.5459 -7.4572 -7.4572 -7.3547 -7.3547 -7.3439 -7.3439 -6.3421 -6.3421 -6.1063 -6.1063 -6.1035 -6.1035 -2.5457 -2.5457 -2.4909 -2.4909 -1.9291 -1.9291 -1.8310 -1.8310 -1.8093 -1.8093 -0.6908 -0.6908 1.6023 1.6023 2.1981 2.1981 2.2097 2.2097 2.4180 2.4180 3.3057 3.3057 3.3698 3.3698 4.2686 4.2686 4.7513 4.7513 4.8239 4.8239 5.1782 5.1782 5.3247 5.3247 7.0857 7.0857 8.8652 8.8652 9.8183 9.8183 10.2060 10.2060 10.2746 10.2746 10.4063 10.4063 11.3307 11.3307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2928 ( 8448 PWs) bands (ev): -24.1092 -24.1092 -24.0519 -24.0519 -16.4304 -16.4304 -16.4299 -16.4299 -15.4276 -15.4276 -15.3876 -15.3875 -15.3867 -15.3866 -8.0104 -8.0077 -7.8416 -7.8393 -7.6239 -7.6173 -7.5842 -7.5827 -7.4554 -7.4553 -7.3637 -7.3629 -7.0992 -7.0976 -6.3366 -6.3344 -6.2118 -6.2089 -6.0930 -6.0914 -2.5713 -2.5349 -2.5010 -2.4979 -1.9660 -1.9139 -1.8470 -1.8465 -1.8184 -1.8174 -0.7752 -0.7624 1.8553 1.8572 2.0220 2.0417 2.1987 2.2035 2.6730 2.6823 3.3548 3.3599 3.8070 3.8415 4.3406 4.3510 4.4562 4.4694 4.5479 4.6160 4.7556 4.8372 5.2618 5.2698 7.5865 7.5979 8.6349 8.6751 9.2110 9.2921 10.2369 10.2378 10.3195 10.3497 10.5942 10.6052 10.7470 10.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5856 ( 8496 PWs) bands (ev): -24.1091 -24.1091 -24.0520 -24.0520 -16.4304 -16.4304 -16.4299 -16.4299 -15.4275 -15.4275 -15.3875 -15.3875 -15.3866 -15.3866 -8.0213 -8.0213 -7.9104 -7.9104 -7.6283 -7.6283 -7.5863 -7.5863 -7.4521 -7.4521 -7.3625 -7.3625 -6.8661 -6.8661 -6.3894 -6.3894 -6.3149 -6.3149 -6.0796 -6.0796 -2.5599 -2.5599 -2.5092 -2.5092 -1.9463 -1.9463 -1.8624 -1.8624 -1.8265 -1.8265 -0.8315 -0.8315 1.8635 1.8635 2.1599 2.1599 2.2077 2.2077 3.2659 3.2659 3.4209 3.4209 3.5967 3.5967 4.2581 4.2581 4.3490 4.3490 4.4753 4.4753 4.7661 4.7661 5.1634 5.1634 7.7078 7.7078 8.7171 8.7171 8.8378 8.8378 10.1195 10.1195 10.2663 10.2663 10.6776 10.6776 10.8648 10.8650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2813 0.1464 ( 8450 PWs) bands (ev): -24.1010 -24.1010 -24.0603 -24.0603 -16.4303 -16.4303 -16.4299 -16.4299 -15.4276 -15.4276 -15.3874 -15.3874 -15.3866 -15.3866 -7.9409 -7.9375 -7.7945 -7.7916 -7.6229 -7.6111 -7.5790 -7.5726 -7.4910 -7.4869 -7.4555 -7.4543 -7.1072 -7.1037 -6.3768 -6.3756 -6.1485 -6.1479 -6.1329 -6.1318 -2.5552 -2.5375 -2.5193 -2.5088 -1.9322 -1.9126 -1.8726 -1.8503 -1.8351 -1.8280 -0.7910 -0.7823 1.5883 1.6013 2.1306 2.1773 2.3953 2.4394 2.7783 2.8587 3.6840 3.7868 3.8176 3.8639 4.0904 4.1269 4.1456 4.2131 4.6345 4.6702 4.9046 4.9425 5.1067 5.1074 7.7430 7.7506 8.4259 8.4360 9.6921 9.7132 9.8882 9.9134 10.1739 10.2110 10.7036 10.7508 10.8103 10.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2813 0.4392 ( 8458 PWs) bands (ev): -24.1008 -24.1008 -24.0604 -24.0604 -16.4303 -16.4303 -16.4299 -16.4298 -15.4275 -15.4275 -15.3874 -15.3874 -15.3866 -15.3866 -7.9570 -7.9537 -7.8556 -7.8530 -7.6386 -7.6300 -7.5941 -7.5914 -7.4810 -7.4781 -7.4449 -7.4419 -6.9036 -6.9009 -6.3689 -6.3664 -6.2705 -6.2687 -6.1337 -6.1325 -2.5640 -2.5501 -2.5299 -2.5159 -1.9485 -1.9298 -1.8852 -1.8643 -1.8410 -1.8346 -0.8180 -0.8093 1.6397 1.6593 2.0885 2.1450 2.5534 2.6059 2.8931 2.9543 3.6885 3.7739 3.9252 3.9976 4.1851 4.2054 4.3496 4.4135 4.4480 4.4849 4.8103 4.8208 4.9672 4.9726 7.5082 7.5123 8.6782 8.7143 9.2626 9.3406 9.5819 9.6408 9.9686 10.0129 10.5621 10.6021 10.9864 11.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5625-0.2928 ( 8452 PWs) bands (ev): -24.0807 -24.0807 -24.0807 -24.0807 -16.4302 -16.4302 -16.4298 -16.4298 -15.4275 -15.4275 -15.3872 -15.3872 -15.3866 -15.3866 -7.8433 -7.8433 -7.8292 -7.8292 -7.6194 -7.6194 -7.5921 -7.5921 -7.5403 -7.5403 -7.5302 -7.5302 -6.9026 -6.9026 -6.4365 -6.4365 -6.1868 -6.1868 -6.1743 -6.1743 -2.5571 -2.5571 -2.5339 -2.5339 -1.9295 -1.9295 -1.8928 -1.8928 -1.8390 -1.8390 -0.8078 -0.8078 1.4437 1.4437 2.3502 2.3502 2.5187 2.5187 3.2227 3.2227 3.7941 3.7941 4.0190 4.0190 4.1631 4.1631 4.3972 4.3972 4.4870 4.4870 4.7071 4.7071 4.8957 4.8957 7.6009 7.6009 8.2783 8.2783 9.3855 9.3855 9.6813 9.6813 10.2932 10.2932 10.3865 10.3865 11.0123 11.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5625-0.0000 ( 8454 PWs) bands (ev): -24.0808 -24.0808 -24.0806 -24.0806 -16.4302 -16.4302 -16.4298 -16.4298 -15.4275 -15.4275 -15.3872 -15.3872 -15.3866 -15.3866 -7.8495 -7.8444 -7.8278 -7.8266 -7.6308 -7.6282 -7.5894 -7.5868 -7.5479 -7.5459 -7.5123 -7.5116 -6.9134 -6.9088 -6.4231 -6.4205 -6.1943 -6.1942 -6.1790 -6.1765 -2.5608 -2.5485 -2.5421 -2.5314 -1.9348 -1.9242 -1.8976 -1.8885 -1.8414 -1.8406 -0.8066 -0.8056 1.5499 1.5538 2.2800 2.2849 2.4310 2.4496 3.1298 3.1673 3.7894 3.8405 3.8950 3.9113 4.2146 4.2410 4.3879 4.4032 4.6104 4.6831 4.7154 4.7611 4.9123 4.9243 7.4879 7.5014 8.5119 8.5131 9.2513 9.2637 9.4564 9.4631 10.0722 10.0785 10.5717 10.6090 10.9090 10.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1289 0.1464 ( 8450 PWs) bands (ev): -24.1010 -24.1010 -24.0603 -24.0603 -16.4303 -16.4303 -16.4299 -16.4299 -15.4276 -15.4276 -15.3874 -15.3874 -15.3866 -15.3866 -7.9409 -7.9375 -7.7945 -7.7916 -7.6229 -7.6111 -7.5790 -7.5726 -7.4910 -7.4869 -7.4555 -7.4543 -7.1072 -7.1037 -6.3768 -6.3756 -6.1485 -6.1479 -6.1329 -6.1318 -2.5552 -2.5375 -2.5193 -2.5088 -1.9322 -1.9126 -1.8726 -1.8503 -1.8351 -1.8280 -0.7910 -0.7823 1.5883 1.6013 2.1306 2.1773 2.3953 2.4394 2.7783 2.8587 3.6840 3.7868 3.8176 3.8639 4.0904 4.1269 4.1456 4.2131 4.6345 4.6702 4.9046 4.9425 5.1067 5.1074 7.7430 7.7506 8.4259 8.4360 9.6921 9.7132 9.8882 9.9134 10.1739 10.2110 10.7036 10.7508 10.8103 10.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1289 0.4392 ( 8458 PWs) bands (ev): -24.1008 -24.1008 -24.0604 -24.0604 -16.4303 -16.4303 -16.4299 -16.4298 -15.4275 -15.4275 -15.3874 -15.3874 -15.3866 -15.3866 -7.9570 -7.9537 -7.8556 -7.8530 -7.6386 -7.6300 -7.5941 -7.5914 -7.4810 -7.4781 -7.4449 -7.4419 -6.9036 -6.9009 -6.3689 -6.3664 -6.2705 -6.2687 -6.1337 -6.1325 -2.5640 -2.5501 -2.5299 -2.5159 -1.9485 -1.9298 -1.8852 -1.8643 -1.8410 -1.8346 -0.8180 -0.8093 1.6397 1.6593 2.0885 2.1450 2.5534 2.6059 2.8931 2.9543 3.6885 3.7739 3.9252 3.9976 4.1851 4.2053 4.3496 4.4135 4.4480 4.4849 4.8103 4.8208 4.9672 4.9726 7.5082 7.5123 8.6782 8.7143 9.2626 9.3406 9.5819 9.6408 9.9686 10.0129 10.5621 10.6021 10.9865 11.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4102 0.2928 ( 8454 PWs) bands (ev): -24.0808 -24.0808 -24.0806 -24.0806 -16.4302 -16.4302 -16.4298 -16.4298 -15.4275 -15.4275 -15.3872 -15.3872 -15.3866 -15.3866 -7.8495 -7.8444 -7.8278 -7.8266 -7.6308 -7.6282 -7.5894 -7.5868 -7.5479 -7.5458 -7.5123 -7.5116 -6.9134 -6.9088 -6.4231 -6.4205 -6.1942 -6.1942 -6.1790 -6.1766 -2.5608 -2.5485 -2.5421 -2.5314 -1.9348 -1.9242 -1.8976 -1.8885 -1.8414 -1.8406 -0.8066 -0.8056 1.5499 1.5538 2.2801 2.2849 2.4310 2.4496 3.1298 3.1673 3.7894 3.8405 3.8950 3.9113 4.2146 4.2410 4.3879 4.4032 4.6104 4.6831 4.7155 4.7611 4.9123 4.9243 7.4879 7.5014 8.5119 8.5131 9.2513 9.2637 9.4564 9.4631 10.0722 10.0785 10.5717 10.6090 10.9090 10.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4102 0.5856 ( 8432 PWs) bands (ev): -24.0807 -24.0807 -24.0807 -24.0807 -16.4302 -16.4302 -16.4299 -16.4299 -15.4275 -15.4275 -15.3872 -15.3872 -15.3867 -15.3867 -7.8606 -7.8606 -7.8253 -7.8253 -7.6585 -7.6585 -7.5949 -7.5949 -7.5238 -7.5238 -7.5183 -7.5183 -6.8229 -6.8229 -6.3916 -6.3916 -6.2366 -6.2366 -6.2286 -6.2286 -2.5477 -2.5477 -2.5430 -2.5430 -1.9238 -1.9238 -1.8975 -1.8975 -1.8424 -1.8424 -0.7754 -0.7754 1.6474 1.6474 2.2230 2.2230 2.2615 2.2615 3.1948 3.1948 3.7265 3.7265 4.2178 4.2178 4.3065 4.3065 4.4092 4.4092 4.5009 4.5009 4.6816 4.6816 4.8041 4.8041 7.6271 7.6271 8.7174 8.7174 8.9750 8.9750 9.0367 9.0367 10.1198 10.1198 10.7861 10.7861 10.7868 10.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4102 0.0000 ( 8458 PWs) bands (ev): -24.0809 -24.0809 -24.0805 -24.0805 -16.4302 -16.4302 -16.4298 -16.4298 -15.4275 -15.4275 -15.3872 -15.3872 -15.3866 -15.3866 -7.8403 -7.8403 -7.8266 -7.8266 -7.5988 -7.5988 -7.5833 -7.5833 -7.5666 -7.5666 -7.4908 -7.4908 -7.0071 -7.0071 -6.4281 -6.4281 -6.1607 -6.1607 -6.1488 -6.1488 -2.5598 -2.5598 -2.5330 -2.5330 -1.9366 -1.9366 -1.8875 -1.8875 -1.8434 -1.8434 -0.8318 -0.8318 1.7076 1.7076 2.3332 2.3332 2.3558 2.3558 2.9052 2.9052 3.6419 3.6419 3.9265 3.9265 4.2503 4.2503 4.4018 4.4018 4.7942 4.7942 4.9636 4.9636 5.0074 5.0074 7.2670 7.2670 8.8976 8.8976 9.3187 9.3187 9.4973 9.4973 9.6734 9.6734 10.7943 10.7943 10.8733 10.8733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4336-0.1464 ( 8458 PWs) bands (ev): -24.1008 -24.1008 -24.0604 -24.0604 -16.4303 -16.4303 -16.4299 -16.4298 -15.4275 -15.4275 -15.3874 -15.3874 -15.3866 -15.3866 -7.9570 -7.9537 -7.8557 -7.8530 -7.6386 -7.6300 -7.5941 -7.5914 -7.4810 -7.4781 -7.4449 -7.4419 -6.9036 -6.9009 -6.3689 -6.3664 -6.2705 -6.2687 -6.1337 -6.1325 -2.5640 -2.5501 -2.5299 -2.5159 -1.9485 -1.9298 -1.8852 -1.8643 -1.8410 -1.8346 -0.8180 -0.8093 1.6397 1.6593 2.0885 2.1450 2.5534 2.6059 2.8931 2.9543 3.6885 3.7739 3.9252 3.9976 4.1851 4.2054 4.3496 4.4135 4.4480 4.4849 4.8103 4.8208 4.9672 4.9726 7.5082 7.5123 8.6782 8.7143 9.2626 9.3406 9.5819 9.6408 9.9686 10.0129 10.5621 10.6021 10.9864 11.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4336-0.7320 ( 8467 PWs) bands (ev): -24.1007 -24.1007 -24.0605 -24.0605 -16.4303 -16.4302 -16.4298 -16.4298 -15.4274 -15.4273 -15.3874 -15.3873 -15.3866 -15.3865 -7.9764 -7.9736 -7.8422 -7.8389 -7.6552 -7.6473 -7.5962 -7.5940 -7.4705 -7.4651 -7.4448 -7.4425 -6.9049 -6.9037 -6.3609 -6.3586 -6.2087 -6.2002 -6.1829 -6.1759 -2.5744 -2.5643 -2.5385 -2.5224 -1.9684 -1.9496 -1.8931 -1.8747 -1.8498 -1.8445 -0.8785 -0.8695 1.5017 1.5088 2.3152 2.3417 2.8191 2.8217 3.1116 3.1444 3.4541 3.4919 3.8966 3.9314 4.1421 4.2480 4.2878 4.4008 4.7122 4.7503 4.8204 4.9056 4.9869 5.0024 7.5414 7.5486 8.5024 8.5897 9.0306 9.1330 9.3370 9.3839 9.7704 9.8100 10.5278 10.5984 10.9201 10.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1524-0.0000 ( 8448 PWs) bands (ev): -24.1092 -24.1092 -24.0519 -24.0519 -16.4304 -16.4304 -16.4299 -16.4299 -15.4276 -15.4276 -15.3876 -15.3875 -15.3867 -15.3866 -8.0104 -8.0077 -7.8416 -7.8393 -7.6239 -7.6173 -7.5842 -7.5827 -7.4554 -7.4553 -7.3637 -7.3629 -7.0992 -7.0976 -6.3366 -6.3344 -6.2118 -6.2088 -6.0930 -6.0914 -2.5713 -2.5349 -2.5010 -2.4979 -1.9660 -1.9139 -1.8470 -1.8465 -1.8184 -1.8174 -0.7752 -0.7624 1.8553 1.8572 2.0220 2.0417 2.1987 2.2035 2.6730 2.6823 3.3548 3.3599 3.8070 3.8414 4.3406 4.3510 4.4562 4.4694 4.5479 4.6160 4.7556 4.8372 5.2618 5.2698 7.5865 7.5979 8.6349 8.6751 9.2110 9.2921 10.2369 10.2378 10.3195 10.3497 10.5942 10.6052 10.7471 10.8483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1524 0.2928 ( 8465 PWs) bands (ev): -24.1091 -24.1091 -24.0520 -24.0520 -16.4304 -16.4303 -16.4299 -16.4298 -15.4275 -15.4275 -15.3876 -15.3875 -15.3866 -15.3866 -8.0250 -8.0212 -7.8476 -7.8465 -7.6629 -7.6580 -7.5887 -7.5864 -7.4528 -7.4527 -7.3699 -7.3656 -6.9927 -6.9926 -6.3206 -6.3183 -6.2104 -6.2092 -6.1426 -6.1403 -2.5833 -2.5388 -2.5096 -2.5049 -1.9819 -1.9219 -1.8629 -1.8586 -1.8270 -1.8258 -0.8625 -0.8426 1.7265 1.7330 2.1051 2.1065 2.6010 2.6252 2.7025 2.7103 3.5921 3.6576 3.8067 3.8207 4.3159 4.3896 4.3994 4.4430 4.5308 4.5855 4.6999 4.7167 4.9259 4.9763 7.7584 7.7636 8.5698 8.5998 9.2258 9.3154 9.9249 9.9831 10.1388 10.1923 10.2268 10.3293 10.9707 10.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1524-0.5856 ( 8460 PWs) bands (ev): -24.1090 -24.1090 -24.0521 -24.0521 -16.4303 -16.4303 -16.4298 -16.4298 -15.4274 -15.4274 -15.3875 -15.3875 -15.3866 -15.3866 -8.0383 -8.0353 -7.8754 -7.8753 -7.6672 -7.6670 -7.5894 -7.5869 -7.4489 -7.4489 -7.3687 -7.3655 -6.8924 -6.8923 -6.3000 -6.3000 -6.2901 -6.2856 -6.1340 -6.1322 -2.5793 -2.5534 -2.5224 -2.5131 -1.9721 -1.9380 -1.8887 -1.8679 -1.8372 -1.8344 -0.9286 -0.9137 1.5458 1.5459 2.4437 2.4444 2.6421 2.6474 3.2233 3.2896 3.3629 3.4499 3.8521 3.8772 4.0788 4.0803 4.3346 4.4072 4.6535 4.6833 4.6995 4.7793 4.8601 4.9017 7.5860 7.5919 8.7880 8.8436 9.0125 9.0423 9.6614 9.6900 9.9822 10.0350 10.6352 10.6410 10.8374 10.8725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2578-0.2928 ( 8452 PWs) bands (ev): -24.0807 -24.0807 -24.0807 -24.0807 -16.4302 -16.4302 -16.4298 -16.4298 -15.4275 -15.4275 -15.3872 -15.3872 -15.3866 -15.3866 -7.8433 -7.8433 -7.8292 -7.8292 -7.6194 -7.6194 -7.5921 -7.5921 -7.5403 -7.5403 -7.5302 -7.5302 -6.9026 -6.9026 -6.4365 -6.4365 -6.1868 -6.1868 -6.1743 -6.1743 -2.5571 -2.5571 -2.5339 -2.5339 -1.9295 -1.9295 -1.8928 -1.8928 -1.8390 -1.8390 -0.8078 -0.8078 1.4437 1.4437 2.3502 2.3502 2.5187 2.5187 3.2227 3.2227 3.7941 3.7941 4.0190 4.0190 4.1631 4.1631 4.3972 4.3972 4.4870 4.4870 4.7071 4.7071 4.8957 4.8957 7.6009 7.6009 8.2783 8.2783 9.3855 9.3855 9.6813 9.6813 10.2932 10.2932 10.3865 10.3865 11.0123 11.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2578-0.0000 ( 8454 PWs) bands (ev): -24.0808 -24.0808 -24.0806 -24.0806 -16.4302 -16.4302 -16.4298 -16.4298 -15.4275 -15.4275 -15.3872 -15.3872 -15.3866 -15.3866 -7.8495 -7.8444 -7.8278 -7.8266 -7.6308 -7.6282 -7.5894 -7.5868 -7.5479 -7.5459 -7.5123 -7.5116 -6.9134 -6.9088 -6.4231 -6.4205 -6.1943 -6.1942 -6.1790 -6.1765 -2.5608 -2.5485 -2.5421 -2.5314 -1.9348 -1.9242 -1.8976 -1.8885 -1.8414 -1.8406 -0.8066 -0.8056 1.5499 1.5538 2.2800 2.2849 2.4310 2.4496 3.1299 3.1673 3.7894 3.8405 3.8950 3.9113 4.2146 4.2410 4.3879 4.4032 4.6104 4.6831 4.7154 4.7611 4.9123 4.9243 7.4879 7.5014 8.5119 8.5131 9.2513 9.2637 9.4564 9.4631 10.0722 10.0785 10.5717 10.6090 10.9091 10.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0235-0.1464 ( 8458 PWs) bands (ev): -24.1008 -24.1008 -24.0604 -24.0604 -16.4303 -16.4303 -16.4299 -16.4298 -15.4275 -15.4275 -15.3874 -15.3874 -15.3866 -15.3866 -7.9570 -7.9537 -7.8557 -7.8530 -7.6386 -7.6300 -7.5941 -7.5914 -7.4810 -7.4781 -7.4449 -7.4419 -6.9036 -6.9009 -6.3689 -6.3664 -6.2705 -6.2687 -6.1337 -6.1325 -2.5640 -2.5501 -2.5299 -2.5159 -1.9485 -1.9298 -1.8852 -1.8643 -1.8410 -1.8346 -0.8180 -0.8093 1.6397 1.6593 2.0885 2.1450 2.5534 2.6059 2.8931 2.9544 3.6885 3.7739 3.9252 3.9976 4.1851 4.2054 4.3496 4.4135 4.4480 4.4849 4.8103 4.8208 4.9672 4.9726 7.5082 7.5123 8.6782 8.7143 9.2626 9.3406 9.5819 9.6408 9.9686 10.0129 10.5621 10.6021 10.9865 11.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0235-0.7320 ( 8467 PWs) bands (ev): -24.1007 -24.1007 -24.0605 -24.0605 -16.4303 -16.4302 -16.4298 -16.4298 -15.4274 -15.4273 -15.3874 -15.3873 -15.3866 -15.3865 -7.9764 -7.9736 -7.8422 -7.8389 -7.6552 -7.6473 -7.5962 -7.5940 -7.4705 -7.4651 -7.4448 -7.4425 -6.9049 -6.9037 -6.3609 -6.3586 -6.2087 -6.2002 -6.1829 -6.1759 -2.5744 -2.5643 -2.5385 -2.5224 -1.9684 -1.9496 -1.8931 -1.8747 -1.8498 -1.8445 -0.8785 -0.8695 1.5017 1.5088 2.3152 2.3417 2.8191 2.8217 3.1116 3.1444 3.4541 3.4919 3.8966 3.9314 4.1421 4.2480 4.2878 4.4008 4.7122 4.7503 4.8204 4.9056 4.9869 5.0024 7.5414 7.5486 8.5024 8.5897 9.0306 9.1330 9.3370 9.3839 9.7704 9.8100 10.5278 10.5984 10.9201 10.9333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8203-0.5856 ( 8496 PWs) bands (ev): -24.1091 -24.1091 -24.0520 -24.0520 -16.4304 -16.4304 -16.4299 -16.4299 -15.4275 -15.4275 -15.3875 -15.3875 -15.3866 -15.3866 -8.0213 -8.0213 -7.9104 -7.9104 -7.6283 -7.6283 -7.5863 -7.5863 -7.4521 -7.4521 -7.3625 -7.3625 -6.8661 -6.8661 -6.3893 -6.3893 -6.3149 -6.3149 -6.0796 -6.0796 -2.5599 -2.5599 -2.5092 -2.5092 -1.9463 -1.9463 -1.8624 -1.8624 -1.8265 -1.8265 -0.8315 -0.8315 1.8635 1.8635 2.1599 2.1599 2.2077 2.2077 3.2659 3.2659 3.4209 3.4209 3.5967 3.5967 4.2581 4.2581 4.3490 4.3490 4.4753 4.4753 4.7661 4.7661 5.1634 5.1634 7.7078 7.7078 8.7171 8.7171 8.8378 8.8378 10.1195 10.1195 10.2663 10.2663 10.6776 10.6776 10.8650 10.8650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8203-0.2928 ( 8460 PWs) bands (ev): -24.1090 -24.1090 -24.0521 -24.0521 -16.4303 -16.4303 -16.4298 -16.4298 -15.4274 -15.4274 -15.3875 -15.3875 -15.3866 -15.3866 -8.0383 -8.0353 -7.8754 -7.8753 -7.6672 -7.6670 -7.5894 -7.5869 -7.4489 -7.4489 -7.3687 -7.3655 -6.8924 -6.8923 -6.3000 -6.3000 -6.2901 -6.2855 -6.1341 -6.1322 -2.5793 -2.5534 -2.5224 -2.5131 -1.9721 -1.9380 -1.8887 -1.8679 -1.8372 -1.8344 -0.9286 -0.9137 1.5458 1.5459 2.4437 2.4444 2.6421 2.6474 3.2233 3.2896 3.3629 3.4499 3.8521 3.8772 4.0788 4.0803 4.3346 4.4072 4.6534 4.6833 4.6995 4.7793 4.8601 4.9017 7.5860 7.5919 8.7880 8.8436 9.0125 9.0423 9.6614 9.6900 9.9822 10.0350 10.6352 10.6410 10.8374 10.8725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8203-1.1711 ( 8518 PWs) bands (ev): -24.1089 -24.1089 -24.0521 -24.0521 -16.4303 -16.4303 -16.4297 -16.4297 -15.4273 -15.4273 -15.3875 -15.3875 -15.3865 -15.3865 -8.0520 -8.0520 -7.8602 -7.8602 -7.6784 -7.6784 -7.5877 -7.5877 -7.4439 -7.4439 -7.3666 -7.3666 -6.9269 -6.9269 -6.2716 -6.2716 -6.2069 -6.2069 -6.1894 -6.1894 -2.5692 -2.5692 -2.5305 -2.5305 -1.9534 -1.9534 -1.9006 -1.9006 -1.8463 -1.8463 -0.9959 -0.9959 1.3408 1.3408 2.8006 2.8006 3.1489 3.1489 3.3475 3.3475 3.4003 3.4003 3.6990 3.6990 3.9274 3.9274 3.9499 3.9499 4.8341 4.8341 4.9676 4.9676 5.0539 5.0539 7.2528 7.2528 8.9462 8.9462 9.1116 9.1116 9.2727 9.2727 9.9327 9.9327 10.7834 10.7834 10.9271 10.9271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8119 ev ! total energy = -464.60181440 Ry Harris-Foulkes estimate = -464.60181440 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -170.02200785 Ry hartree contribution = 118.85269744 Ry xc contribution = -119.54438893 Ry ewald contribution = -293.88811506 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2CdSnSe4.save init_run : 10.29s CPU 5.68s WALL ( 1 calls) electrons : 207.38s CPU 122.91s WALL ( 1 calls) Called by init_run: wfcinit : 7.52s CPU 3.91s WALL ( 1 calls) potinit : 0.32s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 164.89s CPU 99.75s WALL ( 10 calls) sum_band : 35.66s CPU 19.18s WALL ( 10 calls) v_of_rho : 0.55s CPU 0.28s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.52s CPU 0.27s WALL ( 10 calls) newd : 6.16s CPU 3.66s WALL ( 10 calls) mix_rho : 0.26s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.20s WALL ( 504 calls) cegterg : 161.57s CPU 97.90s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.95s CPU 2.00s WALL ( 240 calls) addusdens : 5.15s CPU 3.11s WALL ( 10 calls) Called by *egterg: h_psi : 112.98s CPU 63.77s WALL ( 1167 calls) s_psi : 6.02s CPU 3.43s WALL ( 1167 calls) g_psi : 0.09s CPU 0.05s WALL ( 903 calls) cdiaghg : 35.92s CPU 25.86s WALL ( 1119 calls) cegterg:over : 5.10s CPU 3.27s WALL ( 903 calls) cegterg:upda : 3.58s CPU 2.14s WALL ( 903 calls) cegterg:last : 0.63s CPU 0.59s WALL ( 240 calls) cdiaghg:chol : 1.48s CPU 1.07s WALL ( 1119 calls) cdiaghg:inve : 1.06s CPU 0.71s WALL ( 1119 calls) cdiaghg:para : 2.26s CPU 1.68s WALL ( 2238 calls) Called by h_psi: h_psi:vloc : 102.08s CPU 57.63s WALL ( 1167 calls) h_psi:vnl : 10.72s CPU 6.05s WALL ( 1167 calls) add_vuspsi : 6.07s CPU 3.38s WALL ( 1167 calls) General routines calbec : 6.51s CPU 3.63s WALL ( 1407 calls) fft : 1.94s CPU 1.02s WALL ( 304 calls) ffts : 0.12s CPU 0.07s WALL ( 80 calls) fftw : 116.23s CPU 64.79s WALL ( 256916 calls) interpolate : 0.44s CPU 0.23s WALL ( 80 calls) Parallel routines fft_scatter : 83.38s CPU 47.00s WALL ( 257300 calls) PWSCF : 3m47.24s CPU 2m20.48s WALL This run was terminated on: 21:54:56 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=