Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 39 11 1420 945 147 Max 51 40 12 1425 964 150 Sum 3665 2825 817 102457 68865 10671 bravais-lattice index = 14 lattice parameter (alat) = 14.1721 a.u. unit-cell volume = 1631.1429 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 14.172119 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.642563 celldm(5)= -0.642563 celldm(6)= 0.285125 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.285125 0.958490 0.000000 ) a(3) = ( -0.642563 -0.479245 0.597861 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.297473 0.836315 ) b(2) = ( 0.000000 1.043307 0.836315 ) b(3) = ( 0.000000 0.000000 1.672631 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3345261), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6690522), wk = 0.0250000 k( 4) = ( 0.0000000 0.2608269 0.2090788), wk = 0.0250000 k( 5) = ( 0.0000000 0.2608269 0.5436049), wk = 0.0250000 k( 6) = ( 0.0000000 0.2608269 0.8781311), wk = 0.0250000 k( 7) = ( 0.0000000 0.2608269 -0.4599734), wk = 0.0250000 k( 8) = ( 0.0000000 0.2608269 -0.1254473), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5216537 -0.4181577), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5216537 -0.0836315), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5216537 0.2508946), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0743683 0.2090788), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0743683 0.5436049), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0743683 0.8781311), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0743683 -0.4599734), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0743683 -0.1254473), wk = 0.0250000 k( 17) = ( 0.2500000 0.1864585 0.4181577), wk = 0.0250000 k( 18) = ( 0.2500000 0.1864585 0.7526838), wk = 0.0250000 k( 19) = ( 0.2500000 0.1864585 1.0872099), wk = 0.0250000 k( 20) = ( 0.2500000 0.1864585 -0.2508946), wk = 0.0250000 k( 21) = ( 0.2500000 0.1864585 0.0836315), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5960221 -0.2090788), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5960221 0.1254473), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5960221 0.4599734), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5960221 -0.8781311), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5960221 -0.5436049), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3351952 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3351952 0.3345261), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3351952 0.6690522), wk = 0.0500000 k( 30) = ( -0.5000000 0.1487367 -0.4181577), wk = 0.0125000 k( 31) = ( -0.5000000 0.1487367 -0.0836315), wk = 0.0250000 k( 32) = ( -0.5000000 0.1487367 0.2508946), wk = 0.0250000 k( 33) = ( -0.5000000 0.4095635 -0.2090788), wk = 0.0250000 k( 34) = ( -0.5000000 0.4095635 0.1254473), wk = 0.0250000 k( 35) = ( -0.5000000 0.4095635 0.4599734), wk = 0.0250000 k( 36) = ( -0.5000000 0.4095635 -0.8781311), wk = 0.0250000 k( 37) = ( -0.5000000 0.4095635 -0.5436049), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3729170 -0.8363153), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3729170 -0.5017892), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3729170 -0.1672631), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 102457 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 68865 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 258, 76) NL pseudopotentials 0.54 Mb ( 129, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1424) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 258, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 63.99495, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.5 secs total energy = -490.07717890 Ry Harris-Foulkes estimate = -491.86567638 Ry estimated scf accuracy < 2.07990052 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 6.5 total cpu time spent up to now is 62.7 secs total energy = -488.65446402 Ry Harris-Foulkes estimate = -501.68692802 Ry estimated scf accuracy < 70.37264621 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 5.3 total cpu time spent up to now is 91.1 secs total energy = -491.82952430 Ry Harris-Foulkes estimate = -491.92668387 Ry estimated scf accuracy < 1.13203201 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.2 secs total energy = -491.74390062 Ry Harris-Foulkes estimate = -491.84662213 Ry estimated scf accuracy < 0.45641681 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 2.1 total cpu time spent up to now is 121.7 secs total energy = -491.80703339 Ry Harris-Foulkes estimate = -491.82251715 Ry estimated scf accuracy < 0.15547031 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 1.1 total cpu time spent up to now is 135.3 secs total energy = -491.81276956 Ry Harris-Foulkes estimate = -491.81395609 Ry estimated scf accuracy < 0.01740435 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 3.1 total cpu time spent up to now is 151.3 secs total energy = -491.81445401 Ry Harris-Foulkes estimate = -491.81587282 Ry estimated scf accuracy < 0.01369991 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.1 total cpu time spent up to now is 165.2 secs total energy = -491.81496132 Ry Harris-Foulkes estimate = -491.81505464 Ry estimated scf accuracy < 0.00182755 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 5.6 total cpu time spent up to now is 186.4 secs total energy = -491.81506087 Ry Harris-Foulkes estimate = -491.81519137 Ry estimated scf accuracy < 0.00102936 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.1 total cpu time spent up to now is 202.0 secs total energy = -491.81512423 Ry Harris-Foulkes estimate = -491.81513021 Ry estimated scf accuracy < 0.00004199 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-08, avg # of iterations = 4.0 total cpu time spent up to now is 223.1 secs total energy = -491.81513836 Ry Harris-Foulkes estimate = -491.81513961 Ry estimated scf accuracy < 0.00000436 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-09, avg # of iterations = 2.1 total cpu time spent up to now is 239.0 secs total energy = -491.81513874 Ry Harris-Foulkes estimate = -491.81513893 Ry estimated scf accuracy < 0.00000080 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 257.3 secs total energy = -491.81513884 Ry Harris-Foulkes estimate = -491.81513890 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 273.7 secs total energy = -491.81513885 Ry Harris-Foulkes estimate = -491.81513886 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.1 total cpu time spent up to now is 295.7 secs total energy = -491.81513886 Ry Harris-Foulkes estimate = -491.81513886 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.1 total cpu time spent up to now is 313.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8549 PWs) bands (ev): -9.9345 -9.9345 -9.9313 -9.9313 -9.4913 -9.4913 -9.4676 -9.4676 -9.4641 -9.4641 -6.6115 -6.6115 -5.5967 -5.5967 -5.5921 -5.5921 -5.5183 -5.5183 -0.8794 -0.8794 0.4092 0.4092 0.4725 0.4725 0.7418 0.7418 0.8231 0.8231 0.8584 0.8584 1.2532 1.2532 1.4145 1.4145 1.7480 1.7480 2.2912 2.2912 2.3477 2.3477 2.6496 2.6496 2.6541 2.6541 2.7576 2.7576 3.4184 3.4184 3.8243 3.8243 3.8979 3.8979 4.6948 4.6948 4.7825 4.7825 4.7864 4.7864 4.8592 4.8592 4.9315 4.9315 5.0327 5.0327 5.2308 5.2308 6.1205 6.1205 6.3169 6.3169 6.7052 6.7052 6.7150 6.7150 7.7427 7.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 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 0.3345 ( 8606 PWs) bands (ev): -9.9347 -9.9347 -9.9315 -9.9314 -9.4917 -9.4915 -9.4679 -9.4677 -9.4642 -9.4642 -6.4618 -6.4616 -5.6981 -5.6968 -5.6697 -5.6682 -5.5430 -5.5395 -0.8344 -0.8241 0.3445 0.4207 0.4426 0.4657 0.6734 0.7113 0.7480 0.8109 0.8931 0.9321 1.0655 1.2446 1.2485 1.3285 2.0152 2.0281 2.0495 2.2425 2.2826 2.5770 2.6254 2.6509 2.7190 2.9437 2.9849 3.0185 3.2633 3.3459 3.4825 3.5015 3.8116 3.8323 4.7213 4.7683 4.8398 4.8685 4.8874 4.8924 4.8973 4.9286 5.0896 5.1374 5.2912 5.2968 5.3790 5.4102 5.5255 5.5271 5.9474 6.0303 6.4319 6.4398 6.9052 6.9199 8.2879 8.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8327 0.7670 0.0078 0.0008 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 0.6691 ( 8622 PWs) bands (ev): -9.9349 -9.9349 -9.9316 -9.9315 -9.4921 -9.4919 -9.4680 -9.4678 -9.4643 -9.4643 -6.1125 -6.1107 -5.8419 -5.8411 -5.7831 -5.7823 -5.6906 -5.6881 -0.8313 -0.8278 0.3263 0.3497 0.4127 0.4283 0.6055 0.6265 0.7669 0.7950 0.8304 0.9192 0.9341 1.0032 1.0299 1.1021 1.8026 1.9162 2.0816 2.2311 2.7399 2.7966 2.8400 2.8476 2.9794 2.9990 3.0647 3.1817 3.4288 3.4494 3.7105 3.7226 3.8945 4.0542 4.7766 4.7824 4.8298 4.8363 4.8946 4.9296 5.0937 5.1086 5.1771 5.2157 5.3060 5.3218 5.4603 5.4777 5.7596 5.7955 5.9837 5.9969 6.0672 6.1051 6.4872 6.5094 8.2243 8.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.6257 0.3443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2608 0.2091 ( 8596 PWs) bands (ev): -9.9347 -9.9347 -9.9314 -9.9314 -9.4916 -9.4915 -9.4678 -9.4677 -9.4642 -9.4642 -6.4613 -6.4612 -5.7121 -5.7089 -5.6406 -5.6366 -5.5706 -5.5676 -0.8345 -0.8230 0.3243 0.4014 0.4286 0.4988 0.6146 0.6990 0.7922 0.8223 0.8641 1.0550 1.1398 1.3129 1.3633 1.4605 1.8279 1.9782 2.1800 2.2756 2.3533 2.5131 2.5298 2.5749 2.7245 2.9240 2.9330 3.0373 3.2785 3.3953 3.5066 3.5658 3.7015 3.8237 4.7090 4.7360 4.7638 4.8190 4.8607 4.8931 4.9724 4.9776 4.9975 5.0238 5.2563 5.2641 5.3014 5.3175 5.5903 5.6207 5.9750 6.0736 6.2711 6.4094 7.0147 7.0991 8.3429 8.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.9733 0.7011 0.4175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2608 0.5436 ( 8596 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9315 -9.4919 -9.4917 -9.4679 -9.4677 -9.4643 -9.4642 -6.1843 -6.1832 -5.8892 -5.8881 -5.7420 -5.7397 -5.6202 -5.6167 -0.7984 -0.7927 0.3357 0.3678 0.4210 0.4322 0.6107 0.6669 0.7490 0.7958 0.8931 0.9238 1.0953 1.1716 1.2504 1.3367 1.8088 1.9226 2.1767 2.2918 2.5000 2.6140 2.6784 2.7536 2.8541 2.9314 2.9721 3.1121 3.3767 3.4284 3.5789 3.6741 3.7598 3.8317 4.6659 4.6889 4.8013 4.8372 4.9170 4.9409 4.9751 5.0301 5.1989 5.2064 5.2545 5.2730 5.5627 5.5807 5.6383 5.6718 5.7739 5.8094 5.8740 5.8974 6.9418 7.0094 8.6094 8.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9867 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2608 0.8781 ( 8613 PWs) bands (ev): -9.9349 -9.9349 -9.9316 -9.9315 -9.4920 -9.4919 -9.4679 -9.4678 -9.4643 -9.4642 -6.0372 -6.0361 -5.8651 -5.8637 -5.7910 -5.7887 -5.7528 -5.7516 -0.8198 -0.8102 0.3227 0.3517 0.3754 0.4139 0.5816 0.6222 0.7573 0.7917 0.9050 0.9409 1.0315 1.0681 1.2046 1.2202 1.5717 1.5943 2.3279 2.3871 2.6598 2.7976 2.8273 2.8690 2.9884 3.0078 3.0765 3.0970 3.5142 3.6015 3.6891 3.7220 3.8324 3.9061 4.7191 4.7397 4.8160 4.8452 4.9293 4.9368 5.0829 5.0978 5.1457 5.1545 5.3081 5.3239 5.3729 5.4019 5.7458 5.7624 5.9063 5.9610 6.0354 6.0563 6.5348 6.5883 8.3756 8.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5895 0.3101 0.0121 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2608-0.4600 ( 8597 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9315 -9.4919 -9.4916 -9.4679 -9.4677 -9.4643 -9.4642 -6.2657 -6.2651 -5.8508 -5.8490 -5.7147 -5.7118 -5.5954 -5.5917 -0.7971 -0.7903 0.3317 0.3794 0.4236 0.4510 0.6102 0.6823 0.7620 0.8162 0.8720 0.9367 1.1450 1.2302 1.2935 1.3935 1.9028 2.0452 2.1607 2.2018 2.4361 2.4997 2.5949 2.6509 2.7917 2.8648 2.9911 3.1028 3.3743 3.4104 3.5576 3.6608 3.7235 3.7342 4.6759 4.6939 4.7866 4.8243 4.9049 4.9306 4.9760 5.0424 5.1324 5.1758 5.2786 5.3186 5.4995 5.5408 5.6579 5.6754 5.7704 5.8050 5.8929 5.9164 7.0387 7.1047 8.6214 8.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.3987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2608-0.1254 ( 8587 PWs) bands (ev): -9.9347 -9.9346 -9.9314 -9.9314 -9.4916 -9.4915 -9.4678 -9.4677 -9.4642 -9.4642 -6.4976 -6.4975 -5.6747 -5.6712 -5.6296 -5.6256 -5.5705 -5.5679 -0.8497 -0.8387 0.3391 0.3985 0.4358 0.4994 0.6280 0.7018 0.7674 0.8071 0.8787 1.0302 1.1492 1.2961 1.3622 1.4558 1.8388 1.9582 2.2274 2.2706 2.3639 2.5173 2.5760 2.5911 2.7029 2.8581 2.9205 3.0010 3.3030 3.3852 3.5551 3.5971 3.7684 3.8640 4.7273 4.7500 4.7688 4.8196 4.8455 4.8858 4.9363 4.9408 4.9638 5.0164 5.1914 5.2092 5.2420 5.2605 5.6277 5.6530 6.1103 6.2027 6.3960 6.5106 6.9061 6.9836 8.1581 8.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9946 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5217-0.4182 ( 8606 PWs) bands (ev): -9.9348 -9.9348 -9.9315 -9.9315 -9.4917 -9.4917 -9.4678 -9.4678 -9.4642 -9.4642 -6.1539 -6.1539 -6.0019 -6.0019 -5.6626 -5.6626 -5.6253 -5.6253 -0.7727 -0.7727 0.3374 0.3374 0.4346 0.4346 0.6495 0.6495 0.8317 0.8317 0.8826 0.8826 1.2888 1.2888 1.7696 1.7696 1.8600 1.8600 1.9235 1.9235 2.2799 2.2799 2.6919 2.6919 2.9144 2.9144 3.0389 3.0389 3.4392 3.4392 3.5535 3.5535 3.6569 3.6569 4.6208 4.6208 4.7832 4.7832 4.8751 4.8751 4.9642 4.9642 5.2269 5.2269 5.3131 5.3131 5.4473 5.4473 5.5489 5.5489 5.7116 5.7116 5.8445 5.8445 7.2693 7.2693 8.7731 8.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.4986 0.4986 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5217-0.0836 ( 8592 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9314 -9.4917 -9.4917 -9.4679 -9.4678 -9.4642 -9.4641 -6.2697 -6.2694 -5.7977 -5.7953 -5.6998 -5.6971 -5.6646 -5.6632 -0.8194 -0.8042 0.3095 0.3576 0.4215 0.4653 0.5827 0.6247 0.7598 0.8262 0.8814 0.9057 1.1702 1.1884 1.4289 1.4870 1.8772 1.9307 2.1992 2.2739 2.4599 2.5696 2.6001 2.7213 2.8027 2.8946 2.9972 3.0493 3.4287 3.4669 3.6605 3.6855 3.8239 3.8738 4.6299 4.6627 4.8045 4.8488 4.8878 4.9217 4.9606 5.0002 5.0830 5.1200 5.1970 5.2217 5.3356 5.3665 5.5442 5.5719 5.9532 5.9984 6.1738 6.2340 6.7879 6.8453 8.3329 8.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9988 0.1595 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5217 0.2509 ( 8591 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9314 -9.4918 -9.4917 -9.4679 -9.4678 -9.4642 -9.4641 -6.2140 -6.2134 -5.9172 -5.9157 -5.6766 -5.6752 -5.6326 -5.6310 -0.7929 -0.7824 0.3029 0.3735 0.4159 0.4599 0.5965 0.6788 0.7829 0.8387 0.8684 0.9076 1.2191 1.2508 1.5613 1.6418 1.8616 1.9253 2.0013 2.1072 2.3606 2.4457 2.6428 2.7033 2.8607 2.9668 3.0024 3.0723 3.3681 3.4504 3.5662 3.6340 3.7120 3.7550 4.6201 4.6393 4.7756 4.8087 4.8632 4.9114 4.9402 5.0086 5.1211 5.1666 5.2981 5.3249 5.4383 5.4615 5.5368 5.5788 5.6597 5.6792 6.0051 6.0917 7.1017 7.1570 8.6396 8.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7492 0.2939 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0744 0.2091 ( 8596 PWs) bands (ev): -9.9347 -9.9347 -9.9314 -9.9314 -9.4916 -9.4915 -9.4678 -9.4677 -9.4642 -9.4642 -6.4613 -6.4612 -5.7121 -5.7089 -5.6406 -5.6366 -5.5706 -5.5676 -0.8345 -0.8230 0.3243 0.4014 0.4286 0.4988 0.6146 0.6990 0.7922 0.8223 0.8641 1.0550 1.1398 1.3129 1.3633 1.4605 1.8279 1.9782 2.1800 2.2756 2.3533 2.5131 2.5298 2.5749 2.7245 2.9240 2.9330 3.0373 3.2785 3.3953 3.5066 3.5658 3.7015 3.8237 4.7090 4.7360 4.7638 4.8190 4.8607 4.8931 4.9724 4.9776 4.9975 5.0238 5.2563 5.2641 5.3014 5.3175 5.5903 5.6207 5.9750 6.0736 6.2711 6.4094 7.0147 7.0991 8.3429 8.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.9733 0.7011 0.4175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0744 0.5436 ( 8596 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9315 -9.4919 -9.4917 -9.4679 -9.4677 -9.4643 -9.4642 -6.1843 -6.1832 -5.8892 -5.8881 -5.7420 -5.7397 -5.6202 -5.6167 -0.7984 -0.7927 0.3357 0.3678 0.4210 0.4322 0.6107 0.6669 0.7490 0.7958 0.8931 0.9238 1.0953 1.1716 1.2504 1.3367 1.8088 1.9226 2.1767 2.2918 2.5000 2.6140 2.6784 2.7536 2.8541 2.9314 2.9721 3.1121 3.3767 3.4284 3.5789 3.6741 3.7598 3.8317 4.6659 4.6889 4.8013 4.8372 4.9170 4.9409 4.9751 5.0301 5.1989 5.2064 5.2545 5.2730 5.5627 5.5807 5.6383 5.6718 5.7739 5.8094 5.8740 5.8974 6.9418 7.0094 8.6094 8.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9867 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0744 0.8781 ( 8613 PWs) bands (ev): -9.9349 -9.9349 -9.9316 -9.9315 -9.4920 -9.4919 -9.4679 -9.4678 -9.4643 -9.4642 -6.0372 -6.0361 -5.8651 -5.8637 -5.7910 -5.7887 -5.7528 -5.7516 -0.8198 -0.8102 0.3227 0.3517 0.3754 0.4139 0.5816 0.6222 0.7573 0.7917 0.9050 0.9409 1.0315 1.0681 1.2046 1.2202 1.5717 1.5943 2.3279 2.3871 2.6598 2.7976 2.8273 2.8690 2.9884 3.0078 3.0765 3.0970 3.5142 3.6015 3.6891 3.7220 3.8324 3.9061 4.7191 4.7397 4.8160 4.8452 4.9293 4.9368 5.0829 5.0978 5.1457 5.1545 5.3081 5.3239 5.3729 5.4019 5.7458 5.7624 5.9063 5.9610 6.0354 6.0563 6.5348 6.5883 8.3756 8.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5896 0.3101 0.0121 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0744-0.4600 ( 8597 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9315 -9.4919 -9.4916 -9.4679 -9.4677 -9.4643 -9.4642 -6.2657 -6.2651 -5.8508 -5.8490 -5.7147 -5.7118 -5.5954 -5.5917 -0.7971 -0.7903 0.3317 0.3794 0.4236 0.4510 0.6102 0.6823 0.7620 0.8162 0.8720 0.9367 1.1450 1.2302 1.2935 1.3935 1.9028 2.0452 2.1607 2.2018 2.4361 2.4997 2.5949 2.6509 2.7917 2.8648 2.9911 3.1028 3.3743 3.4104 3.5576 3.6608 3.7235 3.7342 4.6759 4.6939 4.7866 4.8243 4.9049 4.9306 4.9760 5.0424 5.1324 5.1758 5.2786 5.3186 5.4995 5.5408 5.6579 5.6754 5.7704 5.8050 5.8929 5.9164 7.0387 7.1047 8.6214 8.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.3987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0744-0.1254 ( 8587 PWs) bands (ev): -9.9347 -9.9346 -9.9314 -9.9314 -9.4916 -9.4915 -9.4678 -9.4677 -9.4642 -9.4642 -6.4976 -6.4975 -5.6747 -5.6712 -5.6296 -5.6256 -5.5705 -5.5679 -0.8497 -0.8387 0.3391 0.3985 0.4358 0.4994 0.6280 0.7018 0.7674 0.8071 0.8787 1.0302 1.1492 1.2961 1.3622 1.4558 1.8388 1.9582 2.2274 2.2706 2.3639 2.5173 2.5760 2.5911 2.7029 2.8581 2.9205 3.0010 3.3030 3.3852 3.5551 3.5971 3.7684 3.8640 4.7273 4.7500 4.7688 4.8196 4.8455 4.8858 4.9363 4.9408 4.9638 5.0164 5.1914 5.2092 5.2420 5.2605 5.6277 5.6530 6.1103 6.2027 6.3960 6.5106 6.9061 6.9836 8.1581 8.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.9946 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1865 0.4182 ( 8594 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9314 -9.4917 -9.4917 -9.4679 -9.4678 -9.4642 -9.4641 -6.2773 -6.2770 -5.7666 -5.7659 -5.7103 -5.7089 -5.6750 -5.6726 -0.8239 -0.8081 0.3211 0.3428 0.4256 0.4629 0.5882 0.6068 0.7569 0.8264 0.8906 0.8955 1.1664 1.1791 1.4142 1.4636 1.8779 1.9291 2.2881 2.3131 2.3863 2.5312 2.6625 2.7317 2.8081 2.8566 3.0014 3.0418 3.4527 3.4617 3.6694 3.6996 3.8651 3.8770 4.6337 4.6663 4.8065 4.8508 4.8832 4.9498 4.9737 4.9805 5.1046 5.1133 5.1642 5.1951 5.3193 5.3500 5.5500 5.5761 6.0333 6.0585 6.2129 6.2441 6.7111 6.7652 8.2835 8.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3870 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1865 0.7527 ( 8597 PWs) bands (ev): -9.9349 -9.9349 -9.9315 -9.9315 -9.4920 -9.4920 -9.4679 -9.4679 -9.4642 -9.4642 -6.0196 -6.0184 -5.8422 -5.8416 -5.8080 -5.8076 -5.7648 -5.7635 -0.8257 -0.8230 0.3513 0.3517 0.4001 0.4012 0.5684 0.6061 0.6888 0.6891 0.9432 0.9489 1.0447 1.0447 1.1779 1.2023 1.2638 1.2967 2.5672 2.5809 2.6780 2.7590 2.8941 2.9144 3.0875 3.1211 3.2101 3.2351 3.4470 3.4916 3.7349 3.7455 3.7746 3.8048 4.7995 4.8046 4.8149 4.8292 4.9768 5.0015 5.1316 5.1516 5.1967 5.2047 5.2163 5.2483 5.6578 5.6862 5.7149 5.7334 5.9075 5.9255 6.0055 6.0195 6.5015 6.5314 8.0826 8.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9992 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1865 1.0872 ( 8606 PWs) bands (ev): -9.9349 -9.9348 -9.9315 -9.9315 -9.4920 -9.4919 -9.4680 -9.4678 -9.4643 -9.4642 -6.1292 -6.1282 -5.8350 -5.8349 -5.7716 -5.7705 -5.7006 -5.6981 -0.8171 -0.8075 0.3463 0.3535 0.4106 0.4245 0.5628 0.5980 0.7326 0.7571 0.8921 0.9101 1.0842 1.0938 1.2915 1.3252 1.4974 1.5477 2.4516 2.4916 2.5318 2.7054 2.7953 2.8718 2.9436 3.0029 3.0490 3.0876 3.4311 3.4974 3.7384 3.7707 3.8146 3.8474 4.7277 4.7299 4.8156 4.8440 4.8674 4.9149 5.0913 5.0961 5.1671 5.1743 5.2603 5.2763 5.4192 5.4544 5.7720 5.7869 5.8408 5.8606 6.0893 6.0996 6.6257 6.6509 8.2731 8.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9370 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1865-0.2509 ( 8584 PWs) bands (ev): -9.9348 -9.9347 -9.9314 -9.9313 -9.4916 -9.4915 -9.4678 -9.4678 -9.4642 -9.4641 -6.4002 -6.4002 -5.7120 -5.7112 -5.6503 -5.6500 -5.6460 -5.6447 -0.8555 -0.8405 0.3174 0.3348 0.4336 0.4782 0.5878 0.6147 0.7265 0.7881 0.9296 0.9948 1.1997 1.2479 1.4924 1.5468 2.1251 2.1478 2.2738 2.2951 2.3631 2.4836 2.6529 2.6552 2.7340 2.7886 2.9683 2.9988 3.3368 3.4312 3.6520 3.6787 3.9238 3.9248 4.6548 4.6958 4.7692 4.8374 4.8542 4.8688 4.9299 4.9402 4.9914 5.0225 5.0491 5.0702 5.2897 5.3323 5.4536 5.4744 6.0887 6.1394 6.2825 6.2973 6.8775 7.0040 8.1842 8.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8474 0.1946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1865 0.0836 ( 8584 PWs) bands (ev): -9.9347 -9.9346 -9.9313 -9.9313 -9.4915 -9.4914 -9.4678 -9.4678 -9.4641 -9.4641 -6.4684 -6.4683 -5.7102 -5.7095 -5.6072 -5.6069 -5.6039 -5.6035 -0.8847 -0.8786 0.3365 0.3391 0.4383 0.4684 0.5736 0.5920 0.7059 0.7308 0.9489 0.9917 1.2541 1.2861 1.5267 1.5483 2.1780 2.1825 2.3615 2.3770 2.4832 2.5788 2.6244 2.6678 2.7066 2.7390 2.8866 2.9133 3.2667 3.3203 3.8536 3.8627 3.9750 3.9967 4.7105 4.7271 4.7604 4.7949 4.7951 4.8286 4.8527 4.8773 4.9209 4.9533 4.9799 4.9929 5.1573 5.1714 5.5996 5.6105 6.1041 6.1404 6.2696 6.2797 7.0029 7.0741 7.8665 7.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5960-0.2091 ( 8599 PWs) bands (ev): -9.9349 -9.9348 -9.9315 -9.9315 -9.4920 -9.4918 -9.4679 -9.4678 -9.4643 -9.4642 -6.1076 -6.1061 -5.9118 -5.9116 -5.7652 -5.7635 -5.6566 -5.6537 -0.8056 -0.7987 0.3281 0.3661 0.3979 0.4309 0.6007 0.6490 0.7489 0.7835 0.9055 0.9271 1.0521 1.1199 1.2235 1.2815 1.7044 1.7882 2.1976 2.3469 2.6090 2.7236 2.7498 2.8231 2.8999 2.9949 3.0196 3.1022 3.4008 3.4819 3.5977 3.6589 3.8066 3.9163 4.6758 4.6966 4.8091 4.8456 4.9212 4.9513 5.0071 5.0314 5.1458 5.1954 5.2741 5.3204 5.4742 5.5249 5.6926 5.7403 5.7916 5.8332 5.9399 5.9474 6.8029 6.8674 8.5468 8.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9457 0.3668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5960 0.1254 ( 8595 PWs) bands (ev): -9.9349 -9.9348 -9.9315 -9.9315 -9.4920 -9.4918 -9.4679 -9.4678 -9.4643 -9.4642 -6.1271 -6.1256 -5.8711 -5.8706 -5.7672 -5.7656 -5.6681 -5.6653 -0.8156 -0.8101 0.3326 0.3685 0.4034 0.4286 0.5826 0.6538 0.7454 0.7599 0.8986 0.9170 1.0142 1.0826 1.1339 1.1729 1.6877 1.7791 2.2279 2.3744 2.6423 2.7556 2.7925 2.8620 2.9457 3.0093 3.0419 3.1416 3.3676 3.4190 3.6606 3.7158 3.8372 3.9502 4.7022 4.7310 4.8286 4.8531 4.9167 4.9380 5.0394 5.0805 5.1545 5.1973 5.2804 5.3251 5.5134 5.5593 5.6595 5.7156 5.8729 5.8836 5.9884 6.0132 6.6954 6.7568 8.3834 8.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9167 0.2918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5960 0.4600 ( 8586 PWs) bands (ev): -9.9348 -9.9346 -9.9315 -9.9313 -9.4918 -9.4915 -9.4678 -9.4678 -9.4643 -9.4640 -6.1484 -6.1477 -5.9054 -5.9036 -5.7964 -5.7950 -5.6091 -5.6056 -0.8072 -0.7890 0.2802 0.3503 0.4088 0.4680 0.5773 0.6477 0.7663 0.8650 0.8945 0.9243 1.2112 1.2421 1.6896 1.7439 1.7810 1.8340 2.1420 2.2785 2.4677 2.5721 2.6680 2.7189 2.8367 2.9064 2.9595 2.9946 3.3711 3.4339 3.6587 3.6824 3.7612 3.8497 4.5628 4.5829 4.7681 4.8234 4.8664 4.9050 4.9201 4.9855 5.0936 5.1436 5.2318 5.2516 5.3775 5.4088 5.4389 5.4718 5.6693 5.6956 6.1458 6.1689 7.0381 7.1366 8.3747 8.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9892 0.0087 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5960-0.8781 ( 8583 PWs) bands (ev): -9.9348 -9.9347 -9.9313 -9.9312 -9.4916 -9.4914 -9.4678 -9.4678 -9.4642 -9.4640 -6.2733 -6.2732 -5.8859 -5.8849 -5.6613 -5.6597 -5.6257 -5.6235 -0.8678 -0.8509 0.2732 0.2888 0.4143 0.4564 0.5311 0.5480 0.6999 0.7475 0.9851 1.0631 1.2515 1.3229 1.6306 1.6371 2.1664 2.1890 2.3908 2.4714 2.5109 2.5686 2.6579 2.6968 2.7838 2.7982 2.9684 2.9997 3.3624 3.4599 3.7705 3.8385 3.9856 4.0298 4.4849 4.5000 4.7210 4.8073 4.8400 4.8471 4.8890 4.9166 4.9743 5.0213 5.0421 5.0695 5.2557 5.3107 5.4582 5.4708 5.8499 5.8944 6.0075 6.0556 7.0349 7.1360 8.1407 8.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.5418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5960-0.5436 ( 8584 PWs) bands (ev): -9.9348 -9.9346 -9.9314 -9.9313 -9.4918 -9.4915 -9.4678 -9.4678 -9.4642 -9.4640 -6.1930 -6.1924 -5.8747 -5.8726 -5.7919 -5.7915 -5.5983 -5.5949 -0.8230 -0.8030 0.2685 0.3355 0.4227 0.4693 0.5524 0.6181 0.7619 0.8294 0.9176 0.9872 1.2131 1.2808 1.6852 1.7162 1.9347 2.0072 2.1816 2.3155 2.4333 2.5469 2.6559 2.7124 2.8359 2.8752 2.9639 2.9926 3.3616 3.4261 3.6629 3.7212 3.7956 3.8862 4.5288 4.5527 4.7365 4.8119 4.8498 4.8788 4.9237 5.0002 5.0595 5.1026 5.1632 5.2049 5.3198 5.3864 5.4473 5.4944 5.6348 5.6474 6.1845 6.2119 7.0639 7.1781 8.3003 8.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.3782 0.0045 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3352-0.0000 ( 8590 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9315 -9.4919 -9.4916 -9.4679 -9.4677 -9.4642 -9.4642 -6.3843 -6.3839 -5.7415 -5.7404 -5.7019 -5.7004 -5.5634 -5.5597 -0.8243 -0.8146 0.3365 0.4168 0.4393 0.4471 0.6811 0.6838 0.7407 0.8184 0.8829 0.8946 1.0213 1.1649 1.1964 1.2442 1.9200 2.1205 2.2199 2.2923 2.3746 2.6111 2.6675 2.6699 2.7100 2.8437 2.9918 3.0847 3.2968 3.3006 3.5735 3.6084 3.7916 3.8137 4.7009 4.7511 4.8406 4.8597 4.9113 4.9308 4.9470 4.9773 5.2141 5.2571 5.3212 5.3222 5.3795 5.3805 5.5573 5.5847 5.7541 5.8294 6.3437 6.3498 6.8843 6.9149 8.3919 8.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9839 0.3534 0.3375 0.0075 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3352 0.3345 ( 8585 PWs) bands (ev): -9.9348 -9.9346 -9.9315 -9.9314 -9.4919 -9.4915 -9.4678 -9.4677 -9.4643 -9.4641 -6.2527 -6.2525 -5.8183 -5.8169 -5.8077 -5.8059 -5.5557 -5.5515 -0.7786 -0.7765 0.3517 0.3891 0.4087 0.4469 0.6596 0.6676 0.7307 0.8113 0.9060 0.9692 1.2502 1.3124 1.3715 1.4753 1.9351 2.1262 2.2268 2.2420 2.3301 2.4455 2.5126 2.5674 2.6238 2.6694 2.9164 3.0838 3.4260 3.4757 3.4999 3.6046 3.6353 3.6525 4.6516 4.6610 4.8035 4.8553 4.9484 4.9607 4.9734 5.0426 5.0776 5.0959 5.3508 5.4044 5.5577 5.6073 5.6299 5.6872 5.6883 5.7218 5.8149 5.8449 7.1630 7.1948 8.4443 8.4754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0585 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3352 0.6691 ( 8581 PWs) bands (ev): -9.9349 -9.9346 -9.9315 -9.9313 -9.4919 -9.4915 -9.4679 -9.4678 -9.4643 -9.4640 -6.0426 -6.0415 -5.9452 -5.9438 -5.8542 -5.8538 -5.6252 -5.6219 -0.8089 -0.7893 0.2851 0.3266 0.3929 0.4558 0.5964 0.6455 0.7759 0.8842 0.8901 0.9316 1.1752 1.2213 1.5496 1.6020 1.7779 1.8228 2.2422 2.4101 2.6357 2.6621 2.6889 2.7403 2.7808 2.8608 2.9711 2.9938 3.3761 3.4234 3.6685 3.7374 3.7679 3.8990 4.5772 4.5871 4.7775 4.8157 4.8819 4.9162 4.9469 4.9825 5.0705 5.1227 5.2195 5.2287 5.4071 5.4144 5.4545 5.4834 5.7771 5.7866 5.9885 6.0192 7.0162 7.1258 8.3725 8.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9980 0.0010 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1487-0.4182 ( 8606 PWs) bands (ev): -9.9348 -9.9348 -9.9315 -9.9315 -9.4917 -9.4917 -9.4678 -9.4678 -9.4642 -9.4642 -6.1539 -6.1539 -6.0019 -6.0019 -5.6626 -5.6626 -5.6253 -5.6253 -0.7727 -0.7727 0.3374 0.3374 0.4346 0.4346 0.6495 0.6495 0.8317 0.8317 0.8826 0.8826 1.2888 1.2888 1.7696 1.7696 1.8600 1.8600 1.9235 1.9235 2.2799 2.2799 2.6919 2.6919 2.9144 2.9144 3.0389 3.0389 3.4392 3.4392 3.5535 3.5535 3.6569 3.6569 4.6208 4.6208 4.7832 4.7832 4.8751 4.8751 4.9642 4.9642 5.2269 5.2269 5.3131 5.3131 5.4473 5.4473 5.5489 5.5489 5.7116 5.7116 5.8445 5.8445 7.2693 7.2693 8.7731 8.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.4986 0.4986 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1487-0.0836 ( 8592 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9314 -9.4917 -9.4917 -9.4679 -9.4678 -9.4642 -9.4641 -6.2697 -6.2694 -5.7977 -5.7953 -5.6998 -5.6971 -5.6647 -5.6632 -0.8194 -0.8042 0.3095 0.3576 0.4215 0.4653 0.5827 0.6247 0.7598 0.8262 0.8814 0.9057 1.1702 1.1884 1.4289 1.4870 1.8772 1.9307 2.1992 2.2739 2.4599 2.5696 2.6001 2.7213 2.8027 2.8946 2.9972 3.0493 3.4287 3.4669 3.6605 3.6855 3.8239 3.8738 4.6299 4.6627 4.8045 4.8488 4.8878 4.9217 4.9606 5.0002 5.0830 5.1200 5.1970 5.2217 5.3356 5.3665 5.5442 5.5719 5.9533 5.9984 6.1738 6.2340 6.7879 6.8453 8.3329 8.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9988 0.1595 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1487 0.2509 ( 8591 PWs) bands (ev): -9.9348 -9.9347 -9.9315 -9.9314 -9.4918 -9.4917 -9.4679 -9.4678 -9.4642 -9.4641 -6.2140 -6.2134 -5.9172 -5.9157 -5.6766 -5.6752 -5.6326 -5.6310 -0.7929 -0.7824 0.3029 0.3735 0.4159 0.4599 0.5965 0.6788 0.7829 0.8387 0.8684 0.9076 1.2191 1.2508 1.5613 1.6418 1.8616 1.9253 2.0013 2.1072 2.3606 2.4457 2.6428 2.7033 2.8607 2.9668 3.0024 3.0723 3.3681 3.4504 3.5662 3.6340 3.7120 3.7550 4.6201 4.6393 4.7756 4.8087 4.8632 4.9114 4.9402 5.0086 5.1211 5.1666 5.2981 5.3249 5.4383 5.4615 5.5368 5.5788 5.6597 5.6792 6.0051 6.0917 7.1017 7.1570 8.6397 8.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7492 0.2939 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4096-0.2091 ( 8599 PWs) bands (ev): -9.9349 -9.9348 -9.9315 -9.9315 -9.4920 -9.4918 -9.4679 -9.4678 -9.4643 -9.4642 -6.1076 -6.1061 -5.9118 -5.9116 -5.7652 -5.7635 -5.6566 -5.6537 -0.8056 -0.7987 0.3281 0.3661 0.3979 0.4309 0.6007 0.6490 0.7489 0.7835 0.9055 0.9271 1.0521 1.1199 1.2235 1.2815 1.7044 1.7882 2.1976 2.3469 2.6090 2.7236 2.7499 2.8231 2.8999 2.9949 3.0196 3.1022 3.4008 3.4819 3.5977 3.6589 3.8065 3.9163 4.6758 4.6966 4.8091 4.8456 4.9212 4.9513 5.0071 5.0314 5.1458 5.1954 5.2741 5.3204 5.4742 5.5249 5.6926 5.7403 5.7916 5.8332 5.9399 5.9474 6.8029 6.8674 8.5468 8.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9457 0.3668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4096 0.1254 ( 8595 PWs) bands (ev): -9.9349 -9.9348 -9.9315 -9.9315 -9.4920 -9.4918 -9.4679 -9.4678 -9.4643 -9.4642 -6.1271 -6.1256 -5.8711 -5.8706 -5.7672 -5.7656 -5.6681 -5.6653 -0.8156 -0.8101 0.3326 0.3685 0.4034 0.4286 0.5826 0.6538 0.7454 0.7599 0.8986 0.9170 1.0142 1.0826 1.1339 1.1729 1.6877 1.7791 2.2279 2.3744 2.6423 2.7556 2.7925 2.8620 2.9457 3.0093 3.0419 3.1416 3.3676 3.4190 3.6606 3.7158 3.8372 3.9501 4.7022 4.7310 4.8286 4.8531 4.9167 4.9380 5.0394 5.0805 5.1545 5.1973 5.2804 5.3251 5.5134 5.5593 5.6595 5.7156 5.8729 5.8836 5.9884 6.0132 6.6954 6.7568 8.3834 8.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9167 0.2918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4096 0.4600 ( 8586 PWs) bands (ev): -9.9348 -9.9346 -9.9315 -9.9313 -9.4918 -9.4915 -9.4678 -9.4678 -9.4643 -9.4640 -6.1484 -6.1477 -5.9054 -5.9036 -5.7964 -5.7950 -5.6091 -5.6056 -0.8072 -0.7890 0.2802 0.3503 0.4088 0.4680 0.5773 0.6477 0.7663 0.8650 0.8945 0.9243 1.2112 1.2421 1.6896 1.7439 1.7810 1.8340 2.1420 2.2785 2.4677 2.5721 2.6680 2.7189 2.8367 2.9064 2.9595 2.9946 3.3711 3.4339 3.6587 3.6824 3.7612 3.8497 4.5628 4.5829 4.7681 4.8234 4.8664 4.9050 4.9201 4.9855 5.0936 5.1436 5.2318 5.2516 5.3775 5.4088 5.4389 5.4718 5.6693 5.6956 6.1458 6.1689 7.0381 7.1366 8.3747 8.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9892 0.0087 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4096-0.8781 ( 8583 PWs) bands (ev): -9.9348 -9.9347 -9.9313 -9.9312 -9.4916 -9.4914 -9.4678 -9.4678 -9.4642 -9.4640 -6.2733 -6.2732 -5.8859 -5.8849 -5.6613 -5.6597 -5.6257 -5.6235 -0.8678 -0.8509 0.2732 0.2888 0.4143 0.4564 0.5311 0.5480 0.6999 0.7475 0.9851 1.0631 1.2515 1.3229 1.6306 1.6371 2.1664 2.1890 2.3908 2.4714 2.5109 2.5686 2.6579 2.6968 2.7838 2.7982 2.9685 2.9997 3.3624 3.4599 3.7705 3.8385 3.9856 4.0298 4.4849 4.5000 4.7210 4.8073 4.8400 4.8471 4.8890 4.9166 4.9743 5.0213 5.0421 5.0695 5.2557 5.3107 5.4582 5.4708 5.8499 5.8944 6.0075 6.0556 7.0349 7.1360 8.1407 8.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.5418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4096-0.5436 ( 8584 PWs) bands (ev): -9.9348 -9.9346 -9.9314 -9.9313 -9.4918 -9.4915 -9.4678 -9.4678 -9.4642 -9.4640 -6.1930 -6.1924 -5.8747 -5.8726 -5.7920 -5.7915 -5.5983 -5.5949 -0.8230 -0.8030 0.2685 0.3355 0.4227 0.4693 0.5524 0.6181 0.7619 0.8294 0.9176 0.9872 1.2131 1.2808 1.6852 1.7162 1.9347 2.0072 2.1816 2.3155 2.4333 2.5469 2.6559 2.7124 2.8359 2.8752 2.9639 2.9926 3.3616 3.4261 3.6629 3.7212 3.7956 3.8862 4.5288 4.5527 4.7365 4.8119 4.8498 4.8788 4.9237 5.0002 5.0595 5.1026 5.1632 5.2049 5.3198 5.3864 5.4473 5.4944 5.6348 5.6474 6.1845 6.2119 7.0639 7.1781 8.3003 8.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.3782 0.0045 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3729-0.8363 ( 8646 PWs) bands (ev): -9.9350 -9.9350 -9.9316 -9.9316 -9.4921 -9.4921 -9.4679 -9.4679 -9.4643 -9.4643 -6.0062 -6.0062 -5.8241 -5.8241 -5.8015 -5.8015 -5.8003 -5.8003 -0.8380 -0.8380 0.3331 0.3331 0.3993 0.3993 0.5915 0.5915 0.7675 0.7675 0.8428 0.8428 0.9915 0.9915 1.0651 1.0651 1.7815 1.7815 2.1430 2.1430 2.7650 2.7650 2.8637 2.8637 3.0372 3.0372 3.1249 3.1249 3.6792 3.6792 3.7680 3.7680 3.9295 3.9295 4.8190 4.8190 4.8246 4.8246 5.0116 5.0116 5.1173 5.1173 5.2336 5.2336 5.2929 5.2929 5.4089 5.4089 5.9113 5.9113 5.9857 5.9857 6.1579 6.1579 6.2611 6.2611 8.1663 8.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.8146 0.8146 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3729-0.5018 ( 8572 PWs) bands (ev): -9.9349 -9.9347 -9.9315 -9.9313 -9.4919 -9.4917 -9.4679 -9.4678 -9.4643 -9.4640 -6.0194 -6.0189 -5.9186 -5.9176 -5.7721 -5.7718 -5.7520 -5.7508 -0.8165 -0.7984 0.2970 0.3031 0.3760 0.4194 0.6450 0.6683 0.7629 0.8787 0.9231 0.9268 1.0790 1.0942 1.3469 1.3969 1.7362 1.7730 2.2405 2.3267 2.6618 2.7765 2.7968 2.8460 2.8878 2.9395 3.0335 3.0417 3.4136 3.4374 3.7200 3.7701 3.9224 3.9312 4.6325 4.6418 4.8022 4.8501 4.8507 4.9066 5.0428 5.0440 5.0591 5.0614 5.1990 5.2003 5.5180 5.5187 5.5518 5.5798 5.7608 5.7976 5.9566 5.9750 6.8264 6.9385 8.5450 8.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3729-0.1673 ( 8588 PWs) bands (ev): -9.9348 -9.9347 -9.9313 -9.9312 -9.4916 -9.4914 -9.4678 -9.4678 -9.4642 -9.4640 -6.1253 -6.1251 -6.0735 -6.0729 -5.6334 -5.6326 -5.6266 -5.6258 -0.8808 -0.8657 0.2561 0.2598 0.4084 0.4428 0.4984 0.4994 0.6791 0.7097 1.0144 1.0781 1.3456 1.4110 1.6535 1.6669 2.1866 2.2123 2.4786 2.5596 2.5820 2.6317 2.7139 2.7231 2.7693 2.8088 2.9784 3.0255 3.4026 3.4852 3.8595 3.9344 4.0582 4.0974 4.3357 4.3376 4.7128 4.8036 4.8267 4.8276 4.8539 4.8688 5.0013 5.0205 5.0473 5.0505 5.2505 5.3024 5.4637 5.4745 5.7969 5.8024 5.8846 5.8913 7.0406 7.1106 8.0743 8.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.6852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3130 ev ! total energy = -491.81513886 Ry Harris-Foulkes estimate = -491.81513886 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -197.66242753 Ry hartree contribution = 148.44411390 Ry xc contribution = -193.39771154 Ry ewald contribution = -249.19841906 Ry smearing contrib. (-TS) = -0.00069463 Ry convergence has been achieved in 16 iterations Writing output data file GaFe2AgTe4.save init_run : 15.48s CPU 8.18s WALL ( 1 calls) electrons : 514.65s CPU 298.78s WALL ( 1 calls) Called by init_run: wfcinit : 13.89s CPU 7.21s WALL ( 1 calls) potinit : 0.13s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 420.41s CPU 249.53s WALL ( 16 calls) sum_band : 85.48s CPU 44.72s WALL ( 16 calls) v_of_rho : 0.48s CPU 0.24s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.46s CPU 0.23s WALL ( 17 calls) newd : 8.10s CPU 4.18s WALL ( 17 calls) mix_rho : 0.34s CPU 0.18s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.14s CPU 0.60s WALL ( 1320 calls) cegterg : 406.80s CPU 242.53s WALL ( 640 calls) Called by sum_band: sum_band:bec : 18.90s CPU 9.59s WALL ( 640 calls) addusdens : 2.58s CPU 1.47s WALL ( 16 calls) Called by *egterg: h_psi : 277.57s CPU 156.26s WALL ( 2571 calls) s_psi : 20.81s CPU 11.56s WALL ( 2571 calls) g_psi : 0.18s CPU 0.12s WALL ( 1891 calls) cdiaghg : 88.46s CPU 61.39s WALL ( 2531 calls) cegterg:over : 12.14s CPU 7.81s WALL ( 1891 calls) cegterg:upda : 7.53s CPU 4.50s WALL ( 1891 calls) cegterg:last : 1.96s CPU 1.53s WALL ( 640 calls) cdiaghg:chol : 3.62s CPU 2.50s WALL ( 2531 calls) cdiaghg:inve : 2.31s CPU 1.66s WALL ( 2531 calls) cdiaghg:para : 6.48s CPU 4.45s WALL ( 5062 calls) Called by h_psi: h_psi:vloc : 238.66s CPU 134.70s WALL ( 2571 calls) h_psi:vnl : 38.61s CPU 21.39s WALL ( 2571 calls) add_vuspsi : 23.18s CPU 12.69s WALL ( 2571 calls) General routines calbec : 22.10s CPU 12.15s WALL ( 3211 calls) fft : 1.46s CPU 0.78s WALL ( 511 calls) ffts : 0.17s CPU 0.09s WALL ( 132 calls) fftw : 284.96s CPU 158.78s WALL ( 601892 calls) interpolate : 0.31s CPU 0.17s WALL ( 132 calls) Parallel routines fft_scatter : 242.40s CPU 135.21s WALL ( 602535 calls) PWSCF : 9m 2.18s CPU 5m23.69s WALL This run was terminated on: 13: 6:44 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=