Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 13 1074 1074 181 Max 43 43 14 1079 1079 183 Sum 1547 1547 471 38823 38823 6531 bravais-lattice index = 14 lattice parameter (alat) = 10.8602 a.u. unit-cell volume = 986.0198 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 10.860151 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0160000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0160000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0160000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0160000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0160000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0160000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0160000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0160000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0160000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0160000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0160000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0160000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0160000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0160000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0160000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0160000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0160000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0160000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0160000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2121320 0.1224745), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2121320 0.3674235), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4242641 0.2449490), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4242641 0.4898979), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0707107 0.1224745), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0707107 0.3674235), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2828427 0.2449490), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2828427 0.4898979), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4949747 0.3674235), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4949747 -0.1224745), wk = 0.0160000 k( 50) = ( -0.2000000 0.3535534 -0.1224745), wk = 0.0160000 k( 51) = ( -0.2000000 0.3535534 0.3674235), wk = 0.0160000 k( 52) = ( -0.2000000 0.1414214 0.2449490), wk = 0.0160000 k( 53) = ( -0.2000000 0.1414214 0.4898979), wk = 0.0160000 k( 54) = ( -0.4000000 -0.1414214 0.2449490), wk = 0.0160000 k( 55) = ( -0.4000000 -0.1414214 0.4898979), wk = 0.0160000 k( 56) = ( -0.4000000 -0.3535534 0.3674235), wk = 0.0160000 k( 57) = ( -0.4000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 58) = ( -0.4000000 -0.5656854 0.4898979), wk = 0.0160000 k( 59) = ( -0.4000000 -0.5656854 0.9797959), wk = 0.0160000 k( 60) = ( -0.4000000 0.2828427 0.2449490), wk = 0.0160000 k( 61) = ( -0.4000000 0.2828427 0.4898979), wk = 0.0160000 k( 62) = ( -0.4000000 0.0707107 0.1224745), wk = 0.0160000 k( 63) = ( -0.4000000 0.0707107 0.3674235), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.6000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.6000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 55) = ( -0.4000000 0.0000000 0.6000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 1.2000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 38823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 280, 40) NL pseudopotentials 0.58 Mb ( 140, 272) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1079) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 280, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.33 Mb ( 272, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 31.99559, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 = 6.32E-04, avg # of iterations = 1.6 total cpu time spent up to now is 18.3 secs total energy = -91.24434212 Ry Harris-Foulkes estimate = -91.30466059 Ry estimated scf accuracy < 0.20141529 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 1.9 total cpu time spent up to now is 24.6 secs total energy = -91.26263224 Ry Harris-Foulkes estimate = -91.26460882 Ry estimated scf accuracy < 0.00946664 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 6.7 total cpu time spent up to now is 35.6 secs total energy = -91.26494470 Ry Harris-Foulkes estimate = -91.26497827 Ry estimated scf accuracy < 0.00050076 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.56E-06, avg # of iterations = 2.7 total cpu time spent up to now is 42.4 secs total energy = -91.26497437 Ry Harris-Foulkes estimate = -91.26497915 Ry estimated scf accuracy < 0.00000856 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.6 total cpu time spent up to now is 51.5 secs total energy = -91.26497930 Ry Harris-Foulkes estimate = -91.26497972 Ry estimated scf accuracy < 0.00000087 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 58.6 secs total energy = -91.26497943 Ry Harris-Foulkes estimate = -91.26497948 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 2.7 total cpu time spent up to now is 66.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4897 PWs) bands (ev): -5.1806 -5.1806 -0.7768 -0.7768 -0.5211 -0.5211 -0.5174 -0.5174 -0.5174 -0.5174 1.0929 1.0929 1.0997 1.0997 1.0998 1.0998 2.5498 2.5498 2.5498 2.5498 3.4792 3.4792 3.4898 3.4898 3.4898 3.4898 6.1112 6.1112 6.1112 6.1112 6.6257 6.6257 9.1679 9.1679 9.1814 9.1814 9.1814 9.1814 11.2017 11.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4849 PWs) bands (ev): -4.9364 -4.9364 -1.6276 -1.6276 -1.1111 -1.1111 -0.9546 -0.9546 -0.1241 -0.1241 0.7805 0.7805 1.4563 1.4563 1.9043 1.9043 2.3917 2.3917 3.0296 3.0296 4.0914 4.0914 4.2646 4.2646 4.6615 4.6615 5.1824 5.1824 5.4096 5.4096 6.4404 6.4404 9.2931 9.2931 9.4740 9.4740 9.7493 9.7493 10.3611 10.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4864 PWs) bands (ev): -4.2142 -4.2142 -3.0564 -3.0564 -1.4524 -1.4524 -1.3930 -1.3930 0.1138 0.1138 0.3558 0.3558 2.1426 2.1426 2.7599 2.7599 2.8161 2.8161 3.7301 3.7301 4.3077 4.3077 4.5752 4.5752 5.3312 5.3312 5.5672 5.5672 5.8810 5.8810 6.4805 6.4805 7.8351 7.8351 8.3476 8.3476 9.1073 9.1073 9.8188 9.8188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.1225 ( 4849 PWs) bands (ev): -4.9364 -4.9364 -1.6276 -1.6276 -1.1111 -1.1111 -0.9546 -0.9546 -0.1241 -0.1241 0.7805 0.7805 1.4563 1.4563 1.9043 1.9043 2.3917 2.3917 3.0296 3.0296 4.0914 4.0914 4.2646 4.2646 4.6615 4.6615 5.1824 5.1824 5.4095 5.4095 6.4404 6.4404 9.2931 9.2931 9.4740 9.4740 9.7493 9.7493 10.3611 10.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.3674 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2696 8.2696 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.6124 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6277 3.6277 3.9332 3.9332 4.3724 4.3724 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8870 5.8870 6.1448 6.1448 8.0191 8.0191 8.8408 8.8408 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 4864 PWs) bands (ev): -4.2142 -4.2142 -3.0564 -3.0564 -1.4524 -1.4524 -1.3930 -1.3930 0.1138 0.1138 0.3558 0.3558 2.1426 2.1426 2.7599 2.7599 2.8161 2.8161 3.7301 3.7301 4.3077 4.3077 4.5752 4.5752 5.3312 5.3312 5.5672 5.5672 5.8810 5.8810 6.4805 6.4805 7.8351 7.8351 8.3476 8.3476 9.1073 9.1073 9.8188 9.8188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.4899 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0191 8.0191 8.8408 8.8408 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.0000 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2696 8.2696 8.6597 8.6597 8.9425 8.9425 10.1819 10.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.1225 ( 4849 PWs) bands (ev): -4.9364 -4.9364 -1.6276 -1.6276 -1.1111 -1.1111 -0.9546 -0.9546 -0.1241 -0.1241 0.7805 0.7805 1.4563 1.4563 1.9043 1.9043 2.3917 2.3917 3.0296 3.0296 4.0914 4.0914 4.2646 4.2646 4.6615 4.6615 5.1824 5.1824 5.4095 5.4095 6.4404 6.4404 9.2931 9.2931 9.4740 9.4740 9.7493 9.7493 10.3611 10.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2696 8.2696 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.6124 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7419 1.7419 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0191 8.0191 8.8408 8.8408 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2698 0.2698 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6409 3.6409 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2696 8.2696 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.4899 ( 4847 PWs) bands (ev): -3.7387 -3.7387 -2.6214 -2.6214 -2.5924 -2.5924 -2.5922 -2.5922 1.3962 1.3962 1.7840 1.7840 2.3710 2.3710 2.3764 2.3764 3.6149 3.6149 3.6225 3.6225 4.2818 4.2818 4.2873 4.2873 4.4813 4.4813 5.2215 5.2215 5.2219 5.2219 5.2675 5.2675 8.7407 8.7407 8.9628 8.9628 8.9679 8.9679 10.4693 10.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 4881 PWs) bands (ev): -4.6952 -4.6952 -1.8449 -1.8449 -1.7490 -1.7490 -0.6372 -0.6372 -0.6271 -0.6271 0.7287 0.7287 1.1324 1.1324 2.3381 2.3381 2.8625 2.8625 3.7575 3.7575 4.0281 4.0281 4.2472 4.2472 5.0278 5.0278 5.3129 5.3129 6.1548 6.1548 6.7738 6.7738 8.4796 8.4796 9.1892 9.1892 9.7180 9.7180 9.7551 9.7551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4923 0.4923 0.8600 0.8600 1.7419 1.7419 2.7285 2.7285 3.6277 3.6277 3.9332 3.9332 4.3724 4.3724 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8870 5.8870 6.1448 6.1448 8.0191 8.0191 8.8408 8.8408 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 4847 PWs) bands (ev): -3.7387 -3.7387 -2.6214 -2.6214 -2.5924 -2.5924 -2.5922 -2.5922 1.3962 1.3962 1.7841 1.7841 2.3710 2.3710 2.3764 2.3764 3.6149 3.6149 3.6225 3.6225 4.2818 4.2818 4.2873 4.2873 4.4812 4.4812 5.2215 5.2215 5.2218 5.2218 5.2675 5.2675 8.7406 8.7406 8.9628 8.9629 8.9680 8.9680 10.4694 10.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 4851 PWs) bands (ev): -3.9853 -3.9853 -2.8836 -2.8836 -2.2138 -2.2138 -1.0018 -1.0018 -0.3480 -0.3480 0.5078 0.5078 0.9679 0.9679 2.7163 2.7163 3.2889 3.2889 4.3497 4.3497 4.8671 4.8671 5.2043 5.2043 5.2173 5.2173 5.8354 5.8354 6.5113 6.5113 6.5565 6.5565 8.1208 8.1208 8.4088 8.4088 9.0983 9.0983 10.0991 10.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.1225 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2695 8.2695 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.3674 ( 4851 PWs) bands (ev): -3.9858 -3.9858 -2.8744 -2.8744 -2.2399 -2.2399 -0.9383 -0.9383 -0.3214 -0.3214 0.2224 0.2224 1.3137 1.3137 2.4039 2.4039 3.6590 3.6590 4.0810 4.0810 5.0247 5.0247 5.0373 5.0373 5.4079 5.4079 5.5114 5.5114 6.5657 6.5657 6.9202 6.9202 8.0168 8.0168 8.3956 8.3956 9.3453 9.3453 9.3871 9.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 4844 PWs) bands (ev): -3.1166 -3.1166 -3.1163 -3.1163 -3.0937 -3.0937 -0.7687 -0.7687 -0.3259 -0.3259 -0.3247 -0.3247 1.1191 1.1191 3.5297 3.5297 3.6283 3.6283 3.6325 3.6325 5.3363 5.3363 5.3950 5.3950 5.3958 5.3958 5.9934 5.9934 6.8327 6.8327 6.8525 6.8525 7.6313 7.6313 9.1152 9.1152 9.1198 9.1198 9.3633 9.3633 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.0000 ( 4849 PWs) bands (ev): -4.9364 -4.9364 -1.6276 -1.6276 -1.1111 -1.1111 -0.9546 -0.9546 -0.1241 -0.1241 0.7805 0.7805 1.4563 1.4563 1.9043 1.9043 2.3917 2.3917 3.0296 3.0296 4.0914 4.0914 4.2646 4.2646 4.6615 4.6615 5.1824 5.1824 5.4096 5.4096 6.4404 6.4404 9.2931 9.2931 9.4740 9.4740 9.7493 9.7493 10.3611 10.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.2449 ( 4881 PWs) bands (ev): -4.6952 -4.6952 -1.8449 -1.8449 -1.7490 -1.7490 -0.6372 -0.6372 -0.6271 -0.6271 0.7287 0.7287 1.1324 1.1324 2.3381 2.3381 2.8625 2.8625 3.7575 3.7575 4.0281 4.0281 4.2472 4.2472 5.0278 5.0278 5.3129 5.3129 6.1548 6.1548 6.7738 6.7738 8.4796 8.4796 9.1892 9.1892 9.7180 9.7180 9.7551 9.7551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.4899 ( 4851 PWs) bands (ev): -3.9853 -3.9853 -2.8836 -2.8836 -2.2138 -2.2138 -1.0018 -1.0018 -0.3480 -0.3480 0.5078 0.5078 0.9679 0.9679 2.7163 2.7163 3.2889 3.2889 4.3497 4.3497 4.8671 4.8671 5.2043 5.2043 5.2173 5.2173 5.8354 5.8354 6.5113 6.5113 6.5565 6.5565 8.1208 8.1208 8.4088 8.4088 9.0983 9.0983 10.0990 10.0991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 4864 PWs) bands (ev): -4.2142 -4.2142 -3.0564 -3.0564 -1.4524 -1.4524 -1.3930 -1.3930 0.1138 0.1138 0.3557 0.3557 2.1426 2.1426 2.7599 2.7599 2.8161 2.8161 3.7301 3.7301 4.3077 4.3077 4.5752 4.5752 5.3312 5.3312 5.5672 5.5672 5.8810 5.8810 6.4805 6.4805 7.8351 7.8351 8.3476 8.3476 9.1073 9.1073 9.8188 9.8188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.4899 ( 4859 PWs) bands (ev): -3.5151 -3.5151 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6277 3.6277 3.9332 3.9332 4.3724 4.3724 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8870 5.8870 6.1448 6.1448 8.0191 8.0191 8.8408 8.8408 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2695 8.2695 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.3674 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4923 0.4923 0.8600 0.8600 1.7419 1.7419 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0191 8.0191 8.8408 8.8408 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 4847 PWs) bands (ev): -3.7387 -3.7387 -2.6214 -2.6214 -2.5924 -2.5924 -2.5922 -2.5922 1.3962 1.3962 1.7841 1.7841 2.3710 2.3710 2.3764 2.3764 3.6149 3.6149 3.6225 3.6225 4.2818 4.2818 4.2873 4.2873 4.4812 4.4812 5.2215 5.2215 5.2218 5.2218 5.2675 5.2675 8.7406 8.7406 8.9629 8.9629 8.9680 8.9680 10.4693 10.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 4851 PWs) bands (ev): -3.9858 -3.9858 -2.8744 -2.8744 -2.2399 -2.2399 -0.9383 -0.9383 -0.3214 -0.3214 0.2224 0.2224 1.3137 1.3137 2.4039 2.4039 3.6590 3.6590 4.0810 4.0810 5.0247 5.0247 5.0373 5.0373 5.4079 5.4079 5.5113 5.5113 6.5657 6.5657 6.9202 6.9202 8.0168 8.0168 8.3956 8.3956 9.3453 9.3453 9.3871 9.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.4899 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3724 4.3724 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0191 8.0191 8.8407 8.8407 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 4844 PWs) bands (ev): -3.1166 -3.1166 -3.1163 -3.1163 -3.0937 -3.0937 -0.7687 -0.7687 -0.3259 -0.3259 -0.3247 -0.3247 1.1191 1.1191 3.5297 3.5297 3.6283 3.6283 3.6325 3.6325 5.3363 5.3363 5.3950 5.3950 5.3958 5.3958 5.9934 5.9934 6.8327 6.8327 6.8525 6.8525 7.6312 7.6312 9.1153 9.1153 9.1198 9.1198 9.3633 9.3633 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657-0.0000 ( 4846 PWs) bands (ev): -3.3426 -3.3426 -2.6810 -2.6810 -2.6727 -2.6727 -1.2112 -1.2112 -1.2047 -1.2047 -0.5844 -0.5844 1.7571 1.7571 3.3727 3.3727 3.4837 3.4837 4.5019 4.5019 4.5645 4.5645 5.3635 5.3635 5.4147 5.4147 6.7795 6.7795 7.3547 7.3547 7.4842 7.4842 7.6654 7.6654 9.0602 9.0602 9.0985 9.0985 10.0415 10.0415 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 0.9947 0.9947 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.0000 ( 4864 PWs) bands (ev): -4.2142 -4.2142 -3.0564 -3.0564 -1.4524 -1.4524 -1.3930 -1.3930 0.1138 0.1138 0.3558 0.3558 2.1426 2.1426 2.7599 2.7599 2.8161 2.8161 3.7301 3.7301 4.3077 4.3077 4.5752 4.5752 5.3312 5.3312 5.5672 5.5672 5.8810 5.8810 6.4805 6.4805 7.8351 7.8351 8.3476 8.3476 9.1073 9.1073 9.8188 9.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.2449 ( 4851 PWs) bands (ev): -3.9853 -3.9853 -2.8836 -2.8836 -2.2138 -2.2138 -1.0018 -1.0018 -0.3480 -0.3480 0.5078 0.5078 0.9679 0.9679 2.7163 2.7163 3.2889 3.2889 4.3497 4.3497 4.8671 4.8671 5.2043 5.2043 5.2173 5.2173 5.8354 5.8354 6.5113 6.5113 6.5565 6.5565 8.1207 8.1207 8.4088 8.4088 9.0983 9.0983 10.0991 10.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.4899 ( 4846 PWs) bands (ev): -3.3426 -3.3426 -2.6810 -2.6810 -2.6727 -2.6727 -1.2112 -1.2112 -1.2047 -1.2047 -0.5844 -0.5844 1.7571 1.7571 3.3727 3.3727 3.4837 3.4837 4.5019 4.5019 4.5645 4.5645 5.3635 5.3635 5.4147 5.4147 6.7795 6.7795 7.3547 7.3547 7.4842 7.4842 7.6654 7.6654 9.0602 9.0602 9.0985 9.0985 10.0415 10.0415 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 0.9947 0.9947 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.1225 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2696 8.2696 8.6597 8.6597 8.9425 8.9425 10.1819 10.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.3674 ( 4851 PWs) bands (ev): -3.9858 -3.9858 -2.8744 -2.8744 -2.2399 -2.2399 -0.9383 -0.9383 -0.3214 -0.3214 0.2224 0.2224 1.3137 1.3137 2.4039 2.4039 3.6590 3.6590 4.0811 4.0811 5.0247 5.0247 5.0373 5.0373 5.4079 5.4079 5.5113 5.5113 6.5657 6.5657 6.9202 6.9202 8.0168 8.0168 8.3956 8.3956 9.3453 9.3453 9.3871 9.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.6124 ( 4844 PWs) bands (ev): -3.1166 -3.1166 -3.1163 -3.1163 -3.0937 -3.0937 -0.7687 -0.7687 -0.3259 -0.3259 -0.3247 -0.3247 1.1191 1.1191 3.5297 3.5297 3.6283 3.6283 3.6325 3.6325 5.3363 5.3363 5.3950 5.3950 5.3958 5.3958 5.9934 5.9934 6.8327 6.8327 6.8525 6.8525 7.6313 7.6313 9.1152 9.1152 9.1198 9.1198 9.3633 9.3633 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2121 0.1225 ( 4849 PWs) bands (ev): -4.9364 -4.9364 -1.6276 -1.6276 -1.1112 -1.1112 -0.9546 -0.9546 -0.1241 -0.1241 0.7805 0.7805 1.4563 1.4563 1.9043 1.9043 2.3917 2.3917 3.0296 3.0296 4.0914 4.0914 4.2646 4.2646 4.6615 4.6615 5.1824 5.1824 5.4096 5.4096 6.4404 6.4404 9.2931 9.2931 9.4740 9.4740 9.7493 9.7493 10.3611 10.3612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2121 0.3674 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9513 2.9513 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2695 8.2695 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4243 0.2449 ( 4864 PWs) bands (ev): -4.2142 -4.2142 -3.0564 -3.0564 -1.4524 -1.4524 -1.3930 -1.3930 0.1138 0.1138 0.3558 0.3558 2.1426 2.1426 2.7598 2.7598 2.8161 2.8161 3.7301 3.7301 4.3077 4.3077 4.5752 4.5752 5.3312 5.3312 5.5672 5.5672 5.8810 5.8810 6.4806 6.4806 7.8351 7.8351 8.3476 8.3476 9.1073 9.1073 9.8188 9.8188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4243 0.4899 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0191 8.0191 8.8407 8.8407 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0707 0.1225 ( 4849 PWs) bands (ev): -4.9364 -4.9364 -1.6276 -1.6276 -1.1111 -1.1111 -0.9546 -0.9546 -0.1241 -0.1241 0.7805 0.7805 1.4563 1.4563 1.9043 1.9043 2.3917 2.3917 3.0296 3.0296 4.0914 4.0914 4.2646 4.2646 4.6615 4.6615 5.1824 5.1824 5.4096 5.4096 6.4404 6.4404 9.2931 9.2931 9.4740 9.4740 9.7493 9.7493 10.3611 10.3612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0707 0.3674 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2696 8.2696 8.6597 8.6597 8.9425 8.9425 10.1820 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2828 0.2449 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2442 -2.2442 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4372 5.4372 5.6363 5.6363 5.9837 5.9837 8.2695 8.2695 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2828 0.4899 ( 4847 PWs) bands (ev): -3.7387 -3.7387 -2.6214 -2.6214 -2.5925 -2.5925 -2.5922 -2.5922 1.3962 1.3962 1.7841 1.7841 2.3710 2.3710 2.3764 2.3764 3.6149 3.6149 3.6225 3.6225 4.2818 4.2818 4.2873 4.2873 4.4812 4.4812 5.2214 5.2214 5.2218 5.2218 5.2676 5.2676 8.7407 8.7407 8.9628 8.9628 8.9679 8.9679 10.4693 10.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4950 0.3674 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0190 8.0190 8.8407 8.8407 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4950-0.1225 ( 4851 PWs) bands (ev): -3.9858 -3.9858 -2.8744 -2.8744 -2.2399 -2.2399 -0.9383 -0.9383 -0.3214 -0.3214 0.2224 0.2224 1.3137 1.3137 2.4039 2.4039 3.6590 3.6590 4.0811 4.0811 5.0247 5.0247 5.0373 5.0373 5.4079 5.4079 5.5113 5.5113 6.5657 6.5657 6.9202 6.9202 8.0168 8.0168 8.3956 8.3956 9.3453 9.3453 9.3871 9.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3536-0.1225 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4372 5.4372 5.6364 5.6364 5.9837 5.9837 8.2695 8.2695 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3536 0.3674 ( 4851 PWs) bands (ev): -3.9853 -3.9853 -2.8836 -2.8836 -2.2138 -2.2138 -1.0018 -1.0018 -0.3480 -0.3480 0.5078 0.5078 0.9679 0.9679 2.7163 2.7163 3.2889 3.2889 4.3497 4.3497 4.8671 4.8671 5.2043 5.2043 5.2173 5.2173 5.8354 5.8354 6.5113 6.5113 6.5565 6.5565 8.1208 8.1208 8.4088 8.4088 9.0983 9.0983 10.0991 10.0991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1414 0.2449 ( 4881 PWs) bands (ev): -4.6952 -4.6952 -1.8449 -1.8449 -1.7490 -1.7490 -0.6372 -0.6372 -0.6271 -0.6271 0.7287 0.7287 1.1324 1.1324 2.3381 2.3381 2.8625 2.8625 3.7575 3.7575 4.0281 4.0281 4.2472 4.2472 5.0278 5.0278 5.3129 5.3129 6.1548 6.1548 6.7738 6.7738 8.4796 8.4796 9.1892 9.1892 9.7180 9.7180 9.7551 9.7551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1414 0.4899 ( 4851 PWs) bands (ev): -3.9858 -3.9858 -2.8744 -2.8744 -2.2399 -2.2399 -0.9383 -0.9383 -0.3214 -0.3214 0.2224 0.2224 1.3137 1.3137 2.4039 2.4039 3.6590 3.6590 4.0811 4.0811 5.0247 5.0247 5.0373 5.0373 5.4079 5.4079 5.5113 5.5113 6.5657 6.5657 6.9202 6.9202 8.0168 8.0168 8.3956 8.3956 9.3453 9.3453 9.3871 9.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1414 0.2449 ( 4864 PWs) bands (ev): -4.2142 -4.2142 -3.0564 -3.0564 -1.4524 -1.4524 -1.3930 -1.3930 0.1138 0.1138 0.3558 0.3558 2.1426 2.1426 2.7598 2.7598 2.8161 2.8161 3.7301 3.7301 4.3077 4.3077 4.5752 4.5752 5.3312 5.3312 5.5672 5.5672 5.8810 5.8810 6.4806 6.4806 7.8351 7.8351 8.3476 8.3476 9.1073 9.1073 9.8188 9.8188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1414 0.4899 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3724 4.3724 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1449 6.1449 8.0191 8.0191 8.8407 8.8407 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3536 0.3674 ( 4859 PWs) bands (ev): -3.5152 -3.5152 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0190 8.0190 8.8407 8.8407 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3536-0.1225 ( 4851 PWs) bands (ev): -3.9853 -3.9853 -2.8836 -2.8836 -2.2138 -2.2138 -1.0018 -1.0018 -0.3480 -0.3480 0.5078 0.5078 0.9679 0.9679 2.7163 2.7163 3.2889 3.2889 4.3497 4.3497 4.8671 4.8671 5.2043 5.2043 5.2173 5.2173 5.8354 5.8354 6.5113 6.5113 6.5565 6.5565 8.1208 8.1208 8.4088 8.4088 9.0983 9.0983 10.0991 10.0991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5657 0.4899 ( 4859 PWs) bands (ev): -3.5151 -3.5151 -3.5102 -3.5102 -2.4279 -2.4279 -1.4164 -1.4164 0.4924 0.4924 0.8600 0.8600 1.7418 1.7418 2.7285 2.7285 3.6276 3.6276 3.9332 3.9332 4.3723 4.3723 4.7090 4.7090 5.0287 5.0287 5.4398 5.4398 5.8871 5.8871 6.1448 6.1448 8.0190 8.0190 8.8407 8.8407 9.0169 9.0169 9.5616 9.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5657 0.9798 ( 4844 PWs) bands (ev): -3.1166 -3.1166 -3.1164 -3.1164 -3.0937 -3.0937 -0.7687 -0.7687 -0.3259 -0.3259 -0.3247 -0.3247 1.1191 1.1191 3.5297 3.5297 3.6283 3.6283 3.6325 3.6325 5.3363 5.3363 5.3950 5.3950 5.3958 5.3958 5.9934 5.9934 6.8327 6.8327 6.8525 6.8525 7.6313 7.6313 9.1152 9.1152 9.1198 9.1198 9.3633 9.3633 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2828 0.2449 ( 4851 PWs) bands (ev): -3.9858 -3.9858 -2.8744 -2.8744 -2.2399 -2.2399 -0.9383 -0.9383 -0.3214 -0.3214 0.2224 0.2224 1.3137 1.3137 2.4039 2.4039 3.6590 3.6590 4.0810 4.0810 5.0247 5.0247 5.0373 5.0373 5.4079 5.4079 5.5113 5.5113 6.5657 6.5657 6.9202 6.9202 8.0168 8.0168 8.3956 8.3956 9.3453 9.3453 9.3871 9.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2828 0.4899 ( 4846 PWs) bands (ev): -3.3426 -3.3426 -2.6810 -2.6810 -2.6727 -2.6727 -1.2112 -1.2112 -1.2047 -1.2047 -0.5844 -0.5844 1.7571 1.7571 3.3727 3.3727 3.4837 3.4837 4.5019 4.5019 4.5645 4.5645 5.3635 5.3635 5.4147 5.4147 6.7795 6.7795 7.3547 7.3547 7.4842 7.4842 7.6654 7.6654 9.0602 9.0602 9.0985 9.0985 10.0415 10.0415 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 0.9947 0.9947 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0707 0.1225 ( 4864 PWs) bands (ev): -4.4532 -4.4532 -2.2443 -2.2443 -2.1796 -2.1796 -1.2572 -1.2572 0.2699 0.2699 0.8162 0.8162 1.6991 1.6991 2.4581 2.4581 2.9514 2.9514 3.6410 3.6410 3.8637 3.8637 5.0940 5.0940 5.2504 5.2504 5.4373 5.4373 5.6363 5.6363 5.9837 5.9837 8.2695 8.2695 8.6597 8.6597 8.9425 8.9425 10.1819 10.1820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0707 0.3674 ( 4851 PWs) bands (ev): -3.9853 -3.9853 -2.8836 -2.8836 -2.2138 -2.2138 -1.0018 -1.0018 -0.3480 -0.3480 0.5078 0.5078 0.9679 0.9679 2.7163 2.7163 3.2889 3.2889 4.3497 4.3497 4.8671 4.8671 5.2043 5.2043 5.2173 5.2173 5.8354 5.8354 6.5113 6.5113 6.5565 6.5565 8.1208 8.1208 8.4088 8.4088 9.0983 9.0983 10.0991 10.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5554 ev ! total energy = -91.26497945 Ry Harris-Foulkes estimate = -91.26497945 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 26.10741492 Ry hartree contribution = 2.84971728 Ry xc contribution = -49.22859734 Ry ewald contribution = -70.99350769 Ry smearing contrib. (-TS) = -0.00000663 Ry convergence has been achieved in 7 iterations Writing output data file Si.save init_run : 3.08s CPU 3.19s WALL ( 1 calls) electrons : 61.17s CPU 62.03s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 2.99s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 50.47s CPU 51.23s WALL ( 8 calls) sum_band : 10.07s CPU 10.15s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.64s CPU 0.66s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.18s WALL ( 1071 calls) cegterg : 45.39s CPU 45.94s WALL ( 504 calls) Called by sum_band: sum_band:bec : 4.09s CPU 4.11s WALL ( 504 calls) addusdens : 0.11s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 33.35s CPU 33.70s WALL ( 2089 calls) s_psi : 3.34s CPU 3.42s WALL ( 2089 calls) g_psi : 0.05s CPU 0.06s WALL ( 1522 calls) cdiaghg : 8.18s CPU 8.29s WALL ( 1963 calls) cegterg:over : 1.02s CPU 1.04s WALL ( 1522 calls) cegterg:upda : 0.91s CPU 0.97s WALL ( 1522 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 504 calls) cdiaghg:chol : 0.52s CPU 0.50s WALL ( 1963 calls) cdiaghg:inve : 0.20s CPU 0.23s WALL ( 1963 calls) cdiaghg:para : 0.43s CPU 0.50s WALL ( 3926 calls) Called by h_psi: h_psi:vloc : 26.50s CPU 26.82s WALL ( 2089 calls) h_psi:vnl : 6.77s CPU 6.81s WALL ( 2089 calls) add_vuspsi : 3.75s CPU 3.75s WALL ( 2089 calls) General routines calbec : 3.85s CPU 4.01s WALL ( 2593 calls) fft : 0.05s CPU 0.04s WALL ( 154 calls) fftw : 29.77s CPU 29.99s WALL ( 268564 calls) Parallel routines fft_scatter : 10.47s CPU 10.72s WALL ( 268718 calls) PWSCF : 1m 7.42s CPU 1m10.19s WALL This run was terminated on: 21:15:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=