Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:20 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 38 37 11 574 541 93 Max 39 38 13 577 554 94 Sum 1385 1341 417 20719 19647 3361 bravais-lattice index = 14 lattice parameter (alat) = 10.4604 a.u. unit-cell volume = 498.9454 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 182.0000 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)= 10.460384 celldm(2)= 1.000000 celldm(3)= 0.499512 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.488261 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.488261 0.872698 0.000000 ) a(3) = ( 0.000000 0.000000 0.499512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.559485 -0.000000 ) b(2) = ( 0.000000 1.145872 -0.000000 ) b(3) = ( 0.000000 0.000000 2.001952 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2224391), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4448782), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.6673174), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.8897565), wk = 0.0088889 k( 6) = ( 0.0000000 0.2291745 -0.0000000), wk = 0.0088889 k( 7) = ( 0.0000000 0.2291745 0.2224391), wk = 0.0177778 k( 8) = ( 0.0000000 0.2291745 0.4448782), wk = 0.0177778 k( 9) = ( 0.0000000 0.2291745 0.6673174), wk = 0.0177778 k( 10) = ( 0.0000000 0.2291745 0.8897565), wk = 0.0177778 k( 11) = ( 0.0000000 0.4583489 -0.0000000), wk = 0.0088889 k( 12) = ( 0.0000000 0.4583489 0.2224391), wk = 0.0177778 k( 13) = ( 0.0000000 0.4583489 0.4448782), wk = 0.0177778 k( 14) = ( 0.0000000 0.4583489 0.6673174), wk = 0.0177778 k( 15) = ( 0.0000000 0.4583489 0.8897565), wk = 0.0177778 k( 16) = ( 0.2000000 0.1118970 -0.0000000), wk = 0.0088889 k( 17) = ( 0.2000000 0.1118970 0.2224391), wk = 0.0177778 k( 18) = ( 0.2000000 0.1118970 0.4448782), wk = 0.0177778 k( 19) = ( 0.2000000 0.1118970 0.6673174), wk = 0.0177778 k( 20) = ( 0.2000000 0.1118970 0.8897565), wk = 0.0177778 k( 21) = ( 0.2000000 0.3410714 -0.0000000), wk = 0.0088889 k( 22) = ( 0.2000000 0.3410714 0.2224391), wk = 0.0177778 k( 23) = ( 0.2000000 0.3410714 0.4448782), wk = 0.0177778 k( 24) = ( 0.2000000 0.3410714 0.6673174), wk = 0.0177778 k( 25) = ( 0.2000000 0.3410714 0.8897565), wk = 0.0177778 k( 26) = ( 0.2000000 0.5702459 -0.0000000), wk = 0.0088889 k( 27) = ( 0.2000000 0.5702459 0.2224391), wk = 0.0177778 k( 28) = ( 0.2000000 0.5702459 0.4448782), wk = 0.0177778 k( 29) = ( 0.2000000 0.5702459 0.6673174), wk = 0.0177778 k( 30) = ( 0.2000000 0.5702459 0.8897565), wk = 0.0177778 k( 31) = ( 0.2000000 -0.3464519 0.0000000), wk = 0.0088889 k( 32) = ( 0.2000000 -0.3464519 0.2224391), wk = 0.0177778 k( 33) = ( 0.2000000 -0.3464519 0.4448782), wk = 0.0177778 k( 34) = ( 0.2000000 -0.3464519 0.6673174), wk = 0.0177778 k( 35) = ( 0.2000000 -0.3464519 0.8897565), wk = 0.0177778 k( 36) = ( 0.2000000 -0.1172775 -0.0000000), wk = 0.0088889 k( 37) = ( 0.2000000 -0.1172775 0.2224391), wk = 0.0177778 k( 38) = ( 0.2000000 -0.1172775 0.4448782), wk = 0.0177778 k( 39) = ( 0.2000000 -0.1172775 0.6673174), wk = 0.0177778 k( 40) = ( 0.2000000 -0.1172775 0.8897565), wk = 0.0177778 k( 41) = ( 0.4000000 0.2237939 -0.0000000), wk = 0.0088889 k( 42) = ( 0.4000000 0.2237939 0.2224391), wk = 0.0177778 k( 43) = ( 0.4000000 0.2237939 0.4448782), wk = 0.0177778 k( 44) = ( 0.4000000 0.2237939 0.6673174), wk = 0.0177778 k( 45) = ( 0.4000000 0.2237939 0.8897565), wk = 0.0177778 k( 46) = ( 0.4000000 0.4529684 -0.0000000), wk = 0.0088889 k( 47) = ( 0.4000000 0.4529684 0.2224391), wk = 0.0177778 k( 48) = ( 0.4000000 0.4529684 0.4448782), wk = 0.0177778 k( 49) = ( 0.4000000 0.4529684 0.6673174), wk = 0.0177778 k( 50) = ( 0.4000000 0.4529684 0.8897565), wk = 0.0177778 k( 51) = ( 0.4000000 0.6821429 -0.0000000), wk = 0.0088889 k( 52) = ( 0.4000000 0.6821429 0.2224391), wk = 0.0177778 k( 53) = ( 0.4000000 0.6821429 0.4448782), wk = 0.0177778 k( 54) = ( 0.4000000 0.6821429 0.6673174), wk = 0.0177778 k( 55) = ( 0.4000000 0.6821429 0.8897565), wk = 0.0177778 k( 56) = ( 0.4000000 -0.2345550 -0.0000000), wk = 0.0088889 k( 57) = ( 0.4000000 -0.2345550 0.2224391), wk = 0.0177778 k( 58) = ( 0.4000000 -0.2345550 0.4448782), wk = 0.0177778 k( 59) = ( 0.4000000 -0.2345550 0.6673174), wk = 0.0177778 k( 60) = ( 0.4000000 -0.2345550 0.8897565), wk = 0.0177778 k( 61) = ( 0.4000000 -0.0053805 -0.0000000), wk = 0.0088889 k( 62) = ( 0.4000000 -0.0053805 0.2224391), wk = 0.0177778 k( 63) = ( 0.4000000 -0.0053805 0.4448782), wk = 0.0177778 k( 64) = ( 0.4000000 -0.0053805 0.6673174), wk = 0.0177778 k( 65) = ( 0.4000000 -0.0053805 0.8897565), wk = 0.0177778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0177778 k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0177778 k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0177778 k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0177778 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 12) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0177778 k( 13) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0177778 k( 14) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0177778 k( 15) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0177778 k( 16) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0088889 k( 17) = ( 0.2000000 0.0000000 0.1111111), wk = 0.0177778 k( 18) = ( 0.2000000 0.0000000 0.2222222), wk = 0.0177778 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0177778 k( 20) = ( 0.2000000 0.0000000 0.4444444), wk = 0.0177778 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0088889 k( 22) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0177778 k( 23) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0177778 k( 24) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0177778 k( 25) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0177778 k( 26) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0088889 k( 27) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0177778 k( 28) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0177778 k( 29) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0177778 k( 30) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0177778 k( 31) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0088889 k( 32) = ( 0.2000000 -0.4000000 0.1111111), wk = 0.0177778 k( 33) = ( 0.2000000 -0.4000000 0.2222222), wk = 0.0177778 k( 34) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0177778 k( 35) = ( 0.2000000 -0.4000000 0.4444444), wk = 0.0177778 k( 36) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0088889 k( 37) = ( 0.2000000 -0.2000000 0.1111111), wk = 0.0177778 k( 38) = ( 0.2000000 -0.2000000 0.2222222), wk = 0.0177778 k( 39) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0177778 k( 40) = ( 0.2000000 -0.2000000 0.4444444), wk = 0.0177778 k( 41) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0088889 k( 42) = ( 0.4000000 0.0000000 0.1111111), wk = 0.0177778 k( 43) = ( 0.4000000 0.0000000 0.2222222), wk = 0.0177778 k( 44) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0177778 k( 45) = ( 0.4000000 0.0000000 0.4444444), wk = 0.0177778 k( 46) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0088889 k( 47) = ( 0.4000000 0.2000000 0.1111111), wk = 0.0177778 k( 48) = ( 0.4000000 0.2000000 0.2222222), wk = 0.0177778 k( 49) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0177778 k( 50) = ( 0.4000000 0.2000000 0.4444444), wk = 0.0177778 k( 51) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0088889 k( 52) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0177778 k( 53) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0177778 k( 54) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0177778 k( 55) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0177778 k( 56) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0088889 k( 57) = ( 0.4000000 -0.4000000 0.1111111), wk = 0.0177778 k( 58) = ( 0.4000000 -0.4000000 0.2222222), wk = 0.0177778 k( 59) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0177778 k( 60) = ( 0.4000000 -0.4000000 0.4444444), wk = 0.0177778 k( 61) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0088889 k( 62) = ( 0.4000000 -0.2000000 0.1111111), wk = 0.0177778 k( 63) = ( 0.4000000 -0.2000000 0.2222222), wk = 0.0177778 k( 64) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0177778 k( 65) = ( 0.4000000 -0.2000000 0.4444444), wk = 0.0177778 Dense grid: 20719 G-vectors FFT dimensions: ( 45, 45, 24) Smooth grid: 19647 G-vectors FFT dimensions: ( 45, 45, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 144, 36) NL pseudopotentials 0.19 Mb ( 72, 170) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 576) G-vector shells 0.00 Mb ( 301) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 144, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.19 Mb ( 170, 2, 36) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 27.99932, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.2 secs total energy = -94.55271325 Ry Harris-Foulkes estimate = -94.67913955 Ry estimated scf accuracy < 0.18780178 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.0 secs total energy = -94.56930959 Ry Harris-Foulkes estimate = -94.70163713 Ry estimated scf accuracy < 0.27911663 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.9 secs total energy = -94.63010360 Ry Harris-Foulkes estimate = -94.63235631 Ry estimated scf accuracy < 0.00563605 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25.5 secs total energy = -94.63162884 Ry Harris-Foulkes estimate = -94.63168162 Ry estimated scf accuracy < 0.00023723 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-07, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -94.63166778 Ry Harris-Foulkes estimate = -94.63166911 Ry estimated scf accuracy < 0.00000597 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.3 total cpu time spent up to now is 34.4 secs total energy = -94.63166982 Ry Harris-Foulkes estimate = -94.63167151 Ry estimated scf accuracy < 0.00000359 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 38.3 secs total energy = -94.63167058 Ry Harris-Foulkes estimate = -94.63167064 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-10, avg # of iterations = 2.5 total cpu time spent up to now is 42.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2479 PWs) bands (ev): -10.0345 -10.0345 -5.5414 -5.5414 -5.2163 -5.2163 -3.0497 -3.0497 -0.5535 -0.5535 2.3388 2.3388 3.9217 3.9217 6.4725 6.4725 6.8447 6.8447 8.4205 8.4205 9.3815 9.3815 9.8316 9.8316 10.0519 10.0519 10.7937 10.7937 11.8374 11.8374 11.8521 11.8521 12.4566 12.4566 13.7575 13.7575 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2224 ( 2463 PWs) bands (ev): -9.8453 -9.8453 -5.3631 -5.3631 -5.0360 -5.0360 -2.8744 -2.8744 -0.3899 -0.3899 2.4973 2.4973 4.0793 4.0793 4.7606 4.7606 6.9809 6.9809 8.3241 8.3241 8.4907 8.4907 8.6272 8.6272 9.6735 9.6735 10.8257 10.8257 11.0114 11.0114 12.5999 12.5999 13.8056 13.8056 13.9099 13.9099 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 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 0.4449 ( 2461 PWs) bands (ev): -9.3011 -9.3011 -4.8509 -4.8509 -4.5168 -4.5168 -2.3734 -2.3734 0.0690 0.0690 2.0688 2.0688 2.9417 2.9417 4.5213 4.5213 5.9566 5.9566 6.2148 6.2148 7.3691 7.3691 8.0005 8.0005 9.6074 9.6074 10.0035 10.0035 11.4099 11.4099 12.5093 12.5093 12.9143 12.9143 14.3999 14.3999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6673 ( 2437 PWs) bands (ev): -8.5033 -8.5033 -4.1024 -4.1024 -3.7540 -3.7540 -1.6507 -1.6507 -0.3097 -0.3097 0.7161 0.7161 3.5515 3.5515 3.7696 3.7696 3.9974 3.9974 5.1413 5.1413 6.2479 6.2479 7.8892 7.8892 9.8922 9.8922 10.3667 10.3667 10.4632 10.4632 11.9233 11.9233 13.3141 13.3141 13.7995 13.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8898 ( 2427 PWs) bands (ev): -7.7750 -7.7750 -3.4243 -3.4243 -3.0551 -3.0551 -1.8411 -1.8411 -1.0114 -1.0114 1.2365 1.2365 2.3365 2.3365 2.5448 2.5448 4.0512 4.0512 4.9495 4.9495 5.6439 5.6439 8.3031 8.3031 9.0530 9.0530 10.3094 10.3094 10.8128 10.8128 12.3249 12.3249 12.4555 12.4555 13.3712 13.3712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2292-0.0000 ( 2471 PWs) bands (ev): -9.9689 -9.9689 -5.8100 -5.8100 -5.3489 -5.3489 -2.8948 -2.8948 -0.0343 -0.0343 2.4846 2.4846 4.3718 4.3718 5.7285 5.7285 6.5205 6.5205 8.3396 8.3396 8.9689 8.9689 9.6898 9.6898 9.9859 9.9859 10.7057 10.7057 11.6099 11.6099 11.9454 11.9454 11.9533 11.9533 14.6242 14.6242 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 0.1025 0.1025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2292 0.2224 ( 2474 PWs) bands (ev): -9.7796 -9.7796 -5.6315 -5.6315 -5.1692 -5.1692 -2.7185 -2.7185 0.1280 0.1280 2.6424 2.6424 4.5231 4.5231 4.8120 4.8120 5.8714 5.8714 8.1053 8.1053 8.3912 8.3912 8.7459 8.7459 9.1996 9.1996 10.6517 10.6517 11.1337 11.1337 11.7919 11.7919 13.9383 13.9383 14.7688 14.7688 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 0.8585 0.8585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2292 0.4449 ( 2458 PWs) bands (ev): -9.2351 -9.2351 -5.1191 -5.1191 -4.6523 -4.6523 -2.2144 -2.2144 0.5832 0.5832 2.1223 2.1223 3.0848 3.0848 4.9498 4.9498 5.7795 5.7795 6.0573 6.0573 6.3420 6.3420 8.3135 8.3135 9.0951 9.0951 9.8139 9.8139 11.3720 11.3720 12.1285 12.1285 12.9514 12.9514 15.2391 15.2391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2292 0.6673 ( 2441 PWs) bands (ev): -8.4366 -8.4366 -4.3720 -4.3720 -3.8946 -3.8946 -1.4854 -1.4854 -0.2514 -0.2514 1.2218 1.2218 3.5827 3.5827 3.6936 3.6936 3.9166 3.9166 5.5315 5.5315 6.2934 6.2934 6.9929 6.9929 9.5546 9.5546 10.2770 10.2770 10.8309 10.8309 11.8773 11.8773 12.5853 12.5853 13.8878 13.8878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2292 0.8898 ( 2433 PWs) bands (ev): -7.7072 -7.7072 -3.6978 -3.6978 -3.2038 -3.2038 -1.7863 -1.7863 -0.8365 -0.8365 1.7438 1.7438 2.1516 2.1516 2.4677 2.4677 4.1876 4.1876 5.0431 5.0431 6.0176 6.0176 7.3514 7.3514 9.5064 9.5064 10.0035 10.0035 10.7222 10.7222 12.2720 12.2720 12.5461 12.5461 12.9470 12.9470 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 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4583-0.0000 ( 2468 PWs) bands (ev): -9.8515 -9.8515 -6.2635 -6.2635 -5.4338 -5.4338 -2.7919 -2.7919 1.3347 1.3347 2.8953 2.8953 3.4953 3.4953 5.4719 5.4719 6.6040 6.6040 7.4372 7.4372 9.1684 9.1684 9.4282 9.4282 9.9421 9.9421 10.0757 10.0757 10.6969 10.6969 12.0755 12.0755 12.0783 12.0783 15.2816 15.2816 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 0.1793 0.1793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4583 0.2224 ( 2473 PWs) bands (ev): -9.6620 -9.6620 -6.0850 -6.0850 -5.2543 -5.2543 -2.6151 -2.6151 1.4951 1.4951 3.0493 3.0493 3.6424 3.6424 4.9022 4.9022 5.6200 5.6200 7.4952 7.4952 8.0185 8.0185 8.5675 8.5675 9.3294 9.3294 10.2548 10.2548 10.6539 10.6539 11.2533 11.2533 14.0406 14.0406 15.4545 15.4545 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 0.8374 0.8374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4583 0.4449 ( 2463 PWs) bands (ev): -9.1169 -9.1169 -5.5733 -5.5733 -4.7384 -4.7384 -2.1093 -2.1093 1.9443 1.9443 2.2169 2.2169 3.4798 3.4798 4.0482 4.0482 5.4718 5.4718 6.0139 6.0139 6.1078 6.1078 8.1086 8.1086 8.5503 8.5503 9.9424 9.9424 10.7021 10.7021 11.3714 11.3714 13.9699 13.9699 15.7755 15.7756 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 0.1303 0.1303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4583 0.6673 ( 2462 PWs) bands (ev): -8.3168 -8.3168 -4.8294 -4.8294 -3.9829 -3.9829 -1.3787 -1.3787 -0.1512 -0.1512 2.5645 2.5645 3.2556 3.2556 3.8410 3.8410 4.0763 4.0763 4.6641 4.6641 6.5227 6.5227 6.6455 6.6455 8.7162 8.7162 10.4782 10.4782 11.1985 11.1985 11.8604 11.8604 11.9781 11.9781 14.2180 14.2180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4583 0.8898 ( 2445 PWs) bands (ev): -7.5849 -7.5849 -4.1621 -4.1621 -3.2955 -3.2955 -1.6901 -1.6901 -0.7273 -0.7273 1.8140 1.8140 2.4091 2.4091 3.1157 3.1157 4.5438 4.5438 5.0512 5.0512 5.2405 5.2405 7.0847 7.0847 9.2167 9.2167 10.6742 10.6742 10.9676 10.9676 11.6277 11.6277 12.2780 12.2780 12.9628 12.9629 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 0.5372 0.5372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1119-0.0000 ( 2471 PWs) bands (ev): -9.9689 -9.9689 -5.8100 -5.8100 -5.3489 -5.3489 -2.8947 -2.8947 -0.0343 -0.0343 2.4846 2.4846 4.3718 4.3718 5.7285 5.7285 6.5205 6.5205 8.3396 8.3396 8.9689 8.9689 9.6897 9.6897 9.9860 9.9860 10.7058 10.7058 11.6099 11.6099 11.9454 11.9454 11.9533 11.9533 14.6242 14.6242 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 0.1024 0.1024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1119 0.2224 ( 2474 PWs) bands (ev): -9.7796 -9.7796 -5.6315 -5.6315 -5.1692 -5.1692 -2.7185 -2.7185 0.1280 0.1280 2.6424 2.6424 4.5231 4.5231 4.8120 4.8120 5.8713 5.8713 8.1053 8.1053 8.3912 8.3912 8.7459 8.7459 9.1997 9.1997 10.6517 10.6517 11.1337 11.1337 11.7919 11.7919 13.9383 13.9383 14.7688 14.7688 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 0.8584 0.8584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1119 0.4449 ( 2458 PWs) bands (ev): -9.2351 -9.2351 -5.1192 -5.1192 -4.6523 -4.6523 -2.2143 -2.2143 0.5832 0.5832 2.1223 2.1223 3.0848 3.0848 4.9498 4.9498 5.7794 5.7794 6.0573 6.0573 6.3420 6.3420 8.3135 8.3135 9.0951 9.0951 9.8139 9.8139 11.3720 11.3720 12.1285 12.1285 12.9514 12.9514 15.2390 15.2390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1119 0.6673 ( 2441 PWs) bands (ev): -8.4366 -8.4366 -4.3720 -4.3720 -3.8946 -3.8946 -1.4854 -1.4854 -0.2514 -0.2514 1.2218 1.2218 3.5826 3.5826 3.6935 3.6935 3.9167 3.9167 5.5315 5.5315 6.2935 6.2935 6.9929 6.9929 9.5546 9.5546 10.2771 10.2771 10.8309 10.8309 11.8773 11.8773 12.5853 12.5853 13.8878 13.8878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1119 0.8898 ( 2433 PWs) bands (ev): -7.7072 -7.7072 -3.6979 -3.6979 -3.2038 -3.2038 -1.7863 -1.7863 -0.8365 -0.8365 1.7438 1.7438 2.1515 2.1515 2.4677 2.4677 4.1876 4.1876 5.0431 5.0431 6.0176 6.0176 7.3514 7.3514 9.5064 9.5064 10.0035 10.0035 10.7223 10.7223 12.2720 12.2720 12.5461 12.5461 12.9470 12.9470 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 0.0327 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3411-0.0000 ( 2477 PWs) bands (ev): -9.8846 -9.8846 -5.9813 -5.9813 -5.6432 -5.6432 -2.6468 -2.6468 0.3442 0.3442 2.9952 2.9952 4.8649 4.8649 5.7094 5.7094 6.5792 6.5792 7.3080 7.3080 7.3358 7.3358 9.5955 9.5955 9.8447 9.8447 10.4208 10.4208 12.0049 12.0049 12.0546 12.0546 12.2716 12.2716 14.5765 14.5765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3411 0.2224 ( 2466 PWs) bands (ev): -9.6952 -9.6952 -5.8025 -5.8025 -5.4643 -5.4643 -2.4684 -2.4684 0.5028 0.5028 3.1488 3.1488 4.8720 4.8720 5.0098 5.0098 5.8635 5.8635 7.3822 7.3822 7.4114 7.4114 8.2659 8.2659 8.5171 8.5171 10.5262 10.5262 10.9340 10.9340 12.5253 12.5253 14.0066 14.0066 14.8081 14.8081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3411 0.4449 ( 2458 PWs) bands (ev): -9.1504 -9.1504 -5.2893 -5.2893 -4.9504 -4.9504 -1.9566 -1.9566 0.9464 0.9464 2.1903 2.1903 3.5780 3.5780 5.4044 5.4044 5.6484 5.6484 5.9200 5.9200 6.2764 6.2764 7.8584 7.8584 7.9958 7.9958 8.9186 8.9186 10.9684 10.9684 12.9005 12.9005 13.4014 13.4014 15.2989 15.2990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3411 0.6673 ( 2449 PWs) bands (ev): -8.3510 -8.3510 -4.5411 -4.5411 -4.2006 -4.2006 -1.2108 -1.2108 -0.1804 -0.1804 1.5625 1.5625 3.4525 3.4525 3.7298 3.7298 4.1644 4.1644 5.9402 5.9402 6.5227 6.5227 6.8381 6.8381 8.5841 8.5841 8.8392 8.8392 11.3206 11.3206 11.4571 11.4571 13.3666 13.3666 14.4210 14.4210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3411 0.8898 ( 2447 PWs) bands (ev): -7.6202 -7.6202 -3.8664 -3.8664 -3.5232 -3.5232 -1.7159 -1.7159 -0.5363 -0.5363 1.9930 1.9930 2.0842 2.0842 2.2939 2.2939 4.6345 4.6345 5.1431 5.1431 6.4329 6.4329 7.2909 7.2909 9.0913 9.0913 9.3319 9.3319 10.0348 10.0348 11.8477 11.8477 13.1396 13.1396 13.7259 13.7259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5702-0.0000 ( 2467 PWs) bands (ev): -9.7989 -9.7989 -6.2606 -6.2606 -5.8011 -5.8011 -2.2842 -2.2842 1.4179 1.4179 2.6367 2.6367 3.7164 3.7164 5.4246 5.4246 6.6427 6.6427 7.4589 7.4589 8.0999 8.0999 9.4250 9.4250 9.6085 9.6085 9.7509 9.7509 12.0572 12.0572 12.2667 12.2667 12.6053 12.6053 14.0818 14.0818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5702 0.2224 ( 2461 PWs) bands (ev): -9.6092 -9.6092 -6.0821 -6.0821 -5.6222 -5.6222 -2.1053 -2.1053 1.5740 1.5740 2.7936 2.7936 3.8634 3.8634 4.9396 4.9396 5.5760 5.5760 7.4924 7.4924 7.9283 7.9283 8.1816 8.1816 8.6141 8.6141 9.7508 9.7508 11.1361 11.1361 12.8239 12.8239 13.9201 13.9201 14.4558 14.4558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5702 0.4449 ( 2471 PWs) bands (ev): -9.0636 -9.0636 -5.5705 -5.5705 -5.1087 -5.1087 -1.5919 -1.5919 2.0099 2.0099 2.2583 2.2583 3.2330 3.2330 4.2646 4.2646 5.4791 5.4791 5.8273 5.8273 5.9873 5.9873 8.1267 8.1267 8.5853 8.5853 9.1141 9.1141 10.2476 10.2476 13.2027 13.2027 14.1771 14.1771 14.7735 14.7735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5702 0.6673 ( 2467 PWs) bands (ev): -8.2625 -8.2625 -4.8266 -4.8266 -4.3599 -4.3599 -0.8433 -0.8433 -0.1092 -0.1092 2.6063 2.6063 3.2530 3.2530 3.5949 3.5949 3.8462 3.8462 4.9015 4.9015 6.5112 6.5112 6.8441 6.8441 8.7406 8.7406 9.3985 9.3985 10.7654 10.7654 12.2513 12.2513 13.6569 13.6569 13.7523 13.7523 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5702 0.8898 ( 2451 PWs) bands (ev): -7.5290 -7.5290 -4.1595 -4.1595 -3.6843 -3.6843 -1.6482 -1.6482 -0.1635 -0.1635 1.8161 1.8161 2.1699 2.1699 3.1187 3.1187 4.3322 4.3322 5.3134 5.3134 5.4758 5.4758 6.9934 6.9934 9.2478 9.2478 9.8506 9.8506 10.9971 10.9971 11.2312 11.2312 12.4205 12.4205 13.4033 13.4033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3465 0.0000 ( 2476 PWs) bands (ev): -9.8393 -9.8393 -6.1777 -6.1777 -5.7549 -5.7549 -2.1867 -2.1867 1.3561 1.3561 2.2445 2.2445 3.2359 3.2359 5.0694 5.0694 6.6174 6.6174 8.4599 8.4599 8.6755 8.6755 9.4682 9.4682 9.7529 9.7529 10.6472 10.6472 12.0155 12.0155 12.2073 12.2073 12.3232 12.3232 13.8241 13.8241 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 0.8937 0.8937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3465 0.2224 ( 2466 PWs) bands (ev): -9.6497 -9.6497 -5.9994 -5.9994 -5.5761 -5.5761 -2.0089 -2.0089 1.5197 1.5197 2.4026 2.4026 3.3822 3.3822 4.9066 4.9066 5.2249 5.2249 7.9206 7.9206 8.1631 8.1631 8.7958 8.7958 8.9792 8.9792 10.6467 10.6467 11.3515 11.3515 12.4201 12.4201 13.7683 13.7683 14.2761 14.2761 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 0.8976 0.8976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3465 0.4449 ( 2468 PWs) bands (ev): -9.1041 -9.1041 -5.4880 -5.4880 -5.0626 -5.0626 -1.4991 -1.4991 1.9785 1.9785 2.2263 2.2263 2.8459 2.8459 3.7884 3.7884 5.5337 5.5337 5.6437 5.6437 5.8476 5.8476 8.8742 8.8742 9.1811 9.1811 9.3549 9.3549 11.3215 11.3215 12.7773 12.7773 13.9183 13.9183 14.4061 14.4061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3465 0.6673 ( 2462 PWs) bands (ev): -8.3032 -8.3032 -4.7445 -4.7445 -4.3135 -4.3135 -0.7579 -0.7579 -0.1429 -0.1429 2.6100 2.6100 3.3071 3.3071 3.4469 3.4469 3.6799 3.6799 4.3753 4.3753 6.1902 6.1902 6.9468 6.9468 9.6902 9.6902 9.8410 9.8410 11.7606 11.7606 11.9421 11.9421 13.2433 13.2433 13.5265 13.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3465 0.8898 ( 2450 PWs) bands (ev): -7.5701 -7.5701 -4.0775 -4.0775 -3.6368 -3.6368 -1.6827 -1.6827 -0.0885 -0.0885 1.8836 1.8836 2.1919 2.1919 3.1833 3.1833 3.9689 3.9689 4.8340 4.8340 5.5405 5.5405 6.6710 6.6710 10.1308 10.1308 10.2640 10.2640 10.5934 10.5934 12.1308 12.1308 12.2886 12.2886 13.0411 13.0411 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1173-0.0000 ( 2475 PWs) bands (ev): -9.9440 -9.9440 -5.7636 -5.7636 -5.6593 -5.6593 -2.4791 -2.4791 0.2599 0.2599 2.0112 2.0112 4.4472 4.4472 4.8016 4.8016 6.5416 6.5416 9.0849 9.0849 9.3820 9.3820 9.6835 9.6835 9.8307 9.8307 10.7758 10.7758 11.9461 11.9461 12.1503 12.1503 12.2045 12.2045 14.2130 14.2130 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1173 0.2224 ( 2463 PWs) bands (ev): -9.7546 -9.7546 -5.5856 -5.5856 -5.4797 -5.4797 -2.3025 -2.3025 0.4235 0.4235 2.1716 2.1716 4.5956 4.5956 4.8357 4.8357 4.9448 4.9448 8.1993 8.1993 8.3195 8.3195 9.3716 9.3716 9.5839 9.5839 10.6418 10.6418 11.4404 11.4404 12.3269 12.3269 13.8976 13.8976 14.4352 14.4352 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 0.9261 0.9261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1173 0.4449 ( 2461 PWs) bands (ev): -9.2098 -9.2098 -5.0750 -5.0750 -4.9638 -4.9638 -1.7969 -1.7969 0.8828 0.8828 2.1421 2.1421 2.6221 2.6221 5.0252 5.0252 5.3356 5.3356 5.8103 5.8103 5.9342 5.9342 8.7350 8.7350 9.7549 9.7549 10.0239 10.0239 11.5824 11.5824 12.6291 12.6291 13.1036 13.1036 14.8079 14.8079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1173 0.6673 ( 2443 PWs) bands (ev): -8.4105 -8.4105 -4.3306 -4.3306 -4.2098 -4.2098 -1.0632 -1.0632 -0.2310 -0.2310 1.5264 1.5264 3.2408 3.2408 3.6143 3.6143 3.7226 3.7226 5.6162 5.6162 5.8216 5.8216 6.8277 6.8277 10.3117 10.3117 10.4651 10.4651 10.9902 10.9902 12.0883 12.0883 13.0201 13.0201 13.3075 13.3075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1173 0.8898 ( 2441 PWs) bands (ev): -7.6799 -7.6799 -3.6596 -3.6596 -3.5265 -3.5265 -1.7675 -1.7675 -0.4062 -0.4062 2.0478 2.0478 2.1855 2.1855 2.2814 2.2814 3.7566 3.7566 5.3076 5.3076 6.0943 6.0943 6.4396 6.4396 9.6817 9.6817 10.7539 10.7539 10.8302 10.8302 11.9531 11.9531 12.5013 12.5013 13.3180 13.3180 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2238-0.0000 ( 2468 PWs) bands (ev): -9.8515 -9.8515 -6.2636 -6.2636 -5.4337 -5.4337 -2.7918 -2.7918 1.3347 1.3347 2.8953 2.8953 3.4953 3.4953 5.4720 5.4720 6.6040 6.6040 7.4372 7.4372 9.1685 9.1685 9.4281 9.4281 9.9422 9.9422 10.0757 10.0757 10.6969 10.6969 12.0755 12.0755 12.0783 12.0783 15.2816 15.2816 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 0.1791 0.1791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2238 0.2224 ( 2473 PWs) bands (ev): -9.6620 -9.6620 -6.0851 -6.0851 -5.2542 -5.2542 -2.6150 -2.6150 1.4950 1.4950 3.0493 3.0493 3.6423 3.6423 4.9022 4.9022 5.6200 5.6200 7.4952 7.4952 8.0184 8.0184 8.5676 8.5676 9.3295 9.3295 10.2548 10.2548 10.6539 10.6539 11.2533 11.2533 14.0406 14.0406 15.4545 15.4545 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 0.8373 0.8373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2238 0.4449 ( 2463 PWs) bands (ev): -9.1169 -9.1169 -5.5734 -5.5734 -4.7383 -4.7383 -2.1093 -2.1093 1.9442 1.9442 2.2169 2.2169 3.4798 3.4798 4.0481 4.0481 5.4717 5.4717 6.0139 6.0139 6.1079 6.1079 8.1086 8.1086 8.5503 8.5503 9.9424 9.9424 10.7021 10.7021 11.3714 11.3714 13.9699 13.9699 15.7755 15.7756 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 0.1301 0.1301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2238 0.6673 ( 2462 PWs) bands (ev): -8.3168 -8.3168 -4.8294 -4.8294 -3.9828 -3.9828 -1.3787 -1.3787 -0.1512 -0.1512 2.5645 2.5645 3.2555 3.2555 3.8411 3.8411 4.0763 4.0763 4.6640 4.6640 6.5227 6.5227 6.6456 6.6456 8.7161 8.7161 10.4782 10.4782 11.1986 11.1986 11.8605 11.8605 11.9781 11.9781 14.2180 14.2180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2238 0.8898 ( 2445 PWs) bands (ev): -7.5849 -7.5849 -4.1622 -4.1622 -3.2954 -3.2954 -1.6901 -1.6901 -0.7272 -0.7272 1.8140 1.8140 2.4091 2.4091 3.1157 3.1157 4.5438 4.5438 5.0511 5.0511 5.2405 5.2405 7.0847 7.0847 9.2167 9.2167 10.6742 10.6742 10.9677 10.9677 11.6277 11.6277 12.2781 12.2781 12.9628 12.9628 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 0.5374 0.5374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4530-0.0000 ( 2467 PWs) bands (ev): -9.7988 -9.7988 -6.2607 -6.2607 -5.8010 -5.8010 -2.2842 -2.2842 1.4179 1.4179 2.6367 2.6367 3.7164 3.7164 5.4247 5.4247 6.6428 6.6428 7.4589 7.4589 8.0999 8.0999 9.4249 9.4249 9.6085 9.6085 9.7509 9.7509 12.0573 12.0573 12.2667 12.2667 12.6053 12.6053 14.0817 14.0817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4530 0.2224 ( 2461 PWs) bands (ev): -9.6092 -9.6092 -6.0822 -6.0822 -5.6221 -5.6221 -2.1053 -2.1053 1.5740 1.5740 2.7936 2.7936 3.8633 3.8633 4.9396 4.9396 5.5761 5.5761 7.4924 7.4924 7.9283 7.9283 8.1816 8.1816 8.6142 8.6142 9.7508 9.7508 11.1361 11.1361 12.8240 12.8240 13.9201 13.9201 14.4558 14.4558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4530 0.4449 ( 2471 PWs) bands (ev): -9.0636 -9.0636 -5.5706 -5.5706 -5.1086 -5.1086 -1.5919 -1.5919 2.0098 2.0098 2.2583 2.2583 3.2330 3.2330 4.2645 4.2645 5.4790 5.4790 5.8274 5.8274 5.9874 5.9874 8.1267 8.1267 8.5853 8.5853 9.1141 9.1141 10.2476 10.2476 13.2027 13.2027 14.1771 14.1771 14.7735 14.7735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4530 0.6673 ( 2467 PWs) bands (ev): -8.2625 -8.2625 -4.8267 -4.8267 -4.3598 -4.3598 -0.8432 -0.8432 -0.1092 -0.1092 2.6063 2.6063 3.2530 3.2530 3.5949 3.5949 3.8462 3.8462 4.9015 4.9015 6.5112 6.5112 6.8441 6.8441 8.7406 8.7406 9.3985 9.3985 10.7654 10.7654 12.2513 12.2513 13.6569 13.6569 13.7523 13.7523 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4530 0.8898 ( 2451 PWs) bands (ev): -7.5290 -7.5290 -4.1596 -4.1596 -3.6842 -3.6842 -1.6482 -1.6482 -0.1634 -0.1634 1.8160 1.8160 2.1700 2.1700 3.1187 3.1187 4.3322 4.3322 5.3134 5.3134 5.4758 5.4758 6.9935 6.9935 9.2478 9.2478 9.8506 9.8506 10.9971 10.9971 11.2312 11.2312 12.4205 12.4205 13.4032 13.4032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6821-0.0000 ( 2457 PWs) bands (ev): -9.7497 -9.7497 -6.2665 -6.2665 -6.1165 -6.1165 -1.4842 -1.4842 1.6618 1.6618 2.0122 2.0122 3.5316 3.5316 4.2511 4.2511 6.6834 6.6834 7.8893 7.8893 8.8044 8.8044 9.4603 9.4603 9.4861 9.4861 10.4406 10.4406 12.0396 12.0396 12.5779 12.5779 12.7001 12.7001 13.9071 13.9071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6821 0.2224 ( 2468 PWs) bands (ev): -9.5598 -9.5598 -6.0879 -6.0879 -5.9386 -5.9386 -1.3024 -1.3024 1.8238 1.8238 2.1629 2.1629 3.6809 3.6809 4.3934 4.3934 4.9951 4.9951 7.7036 7.7036 7.9500 7.9500 8.4103 8.4103 9.0674 9.0674 10.5125 10.5125 11.5713 11.5713 12.7575 12.7575 14.0897 14.0897 14.1844 14.1844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6821 0.4449 ( 2461 PWs) bands (ev): -9.0133 -9.0133 -5.5759 -5.5759 -5.4282 -5.4282 -0.7784 -0.7784 2.2742 2.2742 2.2990 2.2990 2.5846 2.5846 4.0820 4.0820 4.8298 4.8298 5.5372 5.5372 5.5575 5.5575 8.5477 8.5477 9.3069 9.3069 9.4365 9.4365 11.0830 11.0830 13.2630 13.2630 14.4268 14.4268 14.4519 14.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6821 0.6673 ( 2470 PWs) bands (ev): -8.2104 -8.2104 -4.8319 -4.8319 -4.6859 -4.6859 -0.0724 -0.0724 -0.0046 -0.0046 2.8982 2.8982 3.1276 3.1276 3.2478 3.2478 3.3983 3.3983 4.7604 4.7604 5.4076 5.4076 7.2914 7.2914 9.0716 9.0716 9.9700 9.9700 11.5563 11.5563 12.3942 12.3942 13.3373 13.3373 13.9730 13.9735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6821 0.8898 ( 2450 PWs) bands (ev): -7.4744 -7.4744 -4.1656 -4.1656 -4.0194 -4.0194 -1.6128 -1.6128 0.7146 0.7146 1.8370 1.8370 1.9182 1.9182 3.4059 3.4059 3.6542 3.6542 5.2300 5.2300 5.8676 5.8676 5.9005 5.9005 9.4861 9.4861 10.4047 10.4047 11.1095 11.1095 11.9573 11.9573 12.0566 12.0566 12.9145 12.9145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346-0.0000 ( 2473 PWs) bands (ev): -9.7760 -9.7760 -6.2665 -6.2665 -6.0307 -6.0307 -1.4074 -1.4074 1.3116 1.3116 2.4185 2.4185 2.8072 2.8072 4.3144 4.3144 6.6668 6.6668 7.8224 7.8224 9.4845 9.4845 9.4961 9.4961 9.7291 9.7291 11.2930 11.2930 11.9906 11.9906 12.4723 12.4723 12.6123 12.6123 13.6808 13.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346 0.2224 ( 2472 PWs) bands (ev): -9.5861 -9.5861 -6.0877 -6.0877 -5.8531 -5.8531 -1.2264 -1.2264 1.4779 1.4779 2.5736 2.5736 2.9514 2.9514 4.4574 4.4574 4.9751 4.9751 7.6725 7.6725 8.0273 8.0273 8.3714 8.3714 9.9574 9.9574 11.1794 11.1794 11.8141 11.8141 12.5213 12.5213 13.8670 13.8670 14.1106 14.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346 0.4449 ( 2476 PWs) bands (ev): -9.0397 -9.0397 -5.5752 -5.5752 -5.3436 -5.3436 -0.7051 -0.7051 1.9464 1.9464 2.2749 2.2749 3.0051 3.0051 3.3523 3.3523 4.8900 4.8900 5.5157 5.5157 5.6171 5.6171 8.4986 8.4986 9.3646 9.3646 10.3384 10.3384 11.9014 11.9014 13.0194 13.0194 14.0979 14.0979 14.2187 14.2187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346 0.6673 ( 2456 PWs) bands (ev): -8.2370 -8.2370 -4.8302 -4.8302 -4.6025 -4.6025 -0.0942 -0.0942 0.0633 0.0633 2.5978 2.5978 3.1914 3.1914 3.3958 3.3958 3.7227 3.7227 3.9280 3.9280 5.4838 5.4838 7.3600 7.3600 9.0287 9.0287 10.7890 10.7890 11.9924 11.9924 12.3360 12.3360 13.3739 13.3739 13.7593 13.7593 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346 0.8898 ( 2448 PWs) bands (ev): -7.5013 -7.5013 -4.1623 -4.1623 -3.9373 -3.9373 -1.6349 -1.6349 0.7738 0.7738 1.8287 1.8287 1.9871 1.9871 3.1500 3.1500 4.1423 4.1423 4.3626 4.3626 5.9405 5.9405 5.9761 5.9761 9.4582 9.4582 10.6730 10.6730 11.1426 11.1426 12.0956 12.0956 12.6740 12.6740 12.8508 12.8508 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 0.5589 0.5589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0054-0.0000 ( 2476 PWs) bands (ev): -9.8393 -9.8393 -6.1778 -6.1778 -5.7548 -5.7548 -2.1867 -2.1867 1.3561 1.3561 2.2445 2.2445 3.2358 3.2358 5.0694 5.0694 6.6174 6.6174 8.4599 8.4599 8.6755 8.6755 9.4681 9.4681 9.7530 9.7530 10.6472 10.6472 12.0155 12.0155 12.2073 12.2073 12.3232 12.3232 13.8241 13.8241 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 0.8938 0.8938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0054 0.2224 ( 2466 PWs) bands (ev): -9.6497 -9.6497 -5.9994 -5.9994 -5.5760 -5.5760 -2.0089 -2.0089 1.5196 1.5196 2.4026 2.4026 3.3821 3.3821 4.9066 4.9066 5.2250 5.2250 7.9205 7.9205 8.1631 8.1631 8.7958 8.7958 8.9792 8.9792 10.6467 10.6467 11.3515 11.3515 12.4201 12.4201 13.7683 13.7683 14.2761 14.2761 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 0.8976 0.8976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0054 0.4449 ( 2468 PWs) bands (ev): -9.1041 -9.1041 -5.4881 -5.4881 -5.0626 -5.0626 -1.4991 -1.4991 1.9785 1.9785 2.2263 2.2263 2.8459 2.8459 3.7883 3.7883 5.5336 5.5336 5.6437 5.6437 5.8477 5.8477 8.8742 8.8742 9.1811 9.1811 9.3549 9.3549 11.3215 11.3215 12.7774 12.7774 13.9183 13.9183 14.4061 14.4061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0054 0.6673 ( 2462 PWs) bands (ev): -8.3032 -8.3032 -4.7446 -4.7446 -4.3134 -4.3134 -0.7578 -0.7578 -0.1429 -0.1429 2.6100 2.6100 3.3070 3.3070 3.4469 3.4469 3.6800 3.6800 4.3752 4.3752 6.1903 6.1903 6.9468 6.9468 9.6903 9.6903 9.8410 9.8410 11.7606 11.7606 11.9421 11.9421 13.2433 13.2433 13.5265 13.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0054 0.8898 ( 2450 PWs) bands (ev): -7.5701 -7.5701 -4.0776 -4.0776 -3.6367 -3.6367 -1.6827 -1.6827 -0.0884 -0.0884 1.8835 1.8835 2.1920 2.1920 3.1833 3.1833 3.9689 3.9689 4.8339 4.8339 5.5405 5.5405 6.6710 6.6710 10.1308 10.1308 10.2640 10.2640 10.5934 10.5934 12.1308 12.1308 12.2886 12.2886 13.0411 13.0411 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6762 ev ! total energy = -94.63167062 Ry Harris-Foulkes estimate = -94.63167063 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.75161009 Ry hartree contribution = 13.97788965 Ry xc contribution = -27.53953776 Ry ewald contribution = -86.82138448 Ry smearing contrib. (-TS) = -0.00024813 Ry convergence has been achieved in 8 iterations Writing output data file SiS4.save init_run : 1.32s CPU 1.42s WALL ( 1 calls) electrons : 38.57s CPU 39.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.13s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.62s CPU 32.27s WALL ( 9 calls) sum_band : 6.46s CPU 6.56s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.01s WALL ( 9 calls) newd : 0.51s CPU 0.52s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.08s WALL ( 1235 calls) cegterg : 29.61s CPU 30.10s WALL ( 585 calls) Called by sum_band: sum_band:bec : 2.91s CPU 2.93s WALL ( 585 calls) addusdens : 0.14s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 18.88s CPU 19.42s WALL ( 2327 calls) s_psi : 1.69s CPU 1.72s WALL ( 2327 calls) g_psi : 0.02s CPU 0.03s WALL ( 1677 calls) cdiaghg : 7.70s CPU 7.70s WALL ( 2197 calls) cegterg:over : 0.66s CPU 0.68s WALL ( 1677 calls) cegterg:upda : 0.51s CPU 0.47s WALL ( 1677 calls) cegterg:last : 0.16s CPU 0.20s WALL ( 585 calls) cdiaghg:chol : 0.42s CPU 0.44s WALL ( 2197 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 2197 calls) cdiaghg:para : 0.46s CPU 0.47s WALL ( 4394 calls) Called by h_psi: h_psi:vloc : 15.30s CPU 15.85s WALL ( 2327 calls) h_psi:vnl : 3.55s CPU 3.54s WALL ( 2327 calls) add_vuspsi : 1.94s CPU 1.96s WALL ( 2327 calls) General routines calbec : 2.06s CPU 2.08s WALL ( 2912 calls) fft : 0.03s CPU 0.04s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 17.32s CPU 17.85s WALL ( 281416 calls) interpolate : 0.02s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 7.31s CPU 7.64s WALL ( 281761 calls) PWSCF : 43.15s CPU 45.66s WALL This run was terminated on: 21:12: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=