Program PWSCF v.5.1.1 starts on 3Nov2015 at 20:24:53 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 7 1246 843 126 Max 36 28 8 1253 857 132 Sum 1719 1327 381 60007 40803 6215 bravais-lattice index = 14 lattice parameter (alat) = 9.2145 a.u. unit-cell volume = 968.2931 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.214493 celldm(2)= 1.137220 celldm(3)= 1.243678 celldm(4)= 0.081417 celldm(5)= -0.368125 celldm(6)= -0.334958 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.380921 1.071526 0.000000 ) a(3) = ( -0.457829 -0.055291 1.155020 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.355494 0.413399 ) b(2) = ( 0.000000 0.933248 0.044675 ) b(3) = ( 0.000000 0.000000 0.865786 ) PseudoPot. # 1 for Fe read from file: /home/autes/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 Si read from file: /home/autes/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 PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 42 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 0.2164464), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4328928), wk = 0.0125000 k( 4) = ( 0.0000000 0.2333120 0.0111687), wk = 0.0250000 k( 5) = ( 0.0000000 0.2333120 0.2276152), wk = 0.0250000 k( 6) = ( 0.0000000 0.2333120 -0.4217241), wk = 0.0250000 k( 7) = ( 0.0000000 0.2333120 -0.2052777), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4666240 -0.0223375), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4666240 0.1941089), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4666240 -0.4552303), wk = 0.0125000 k( 11) = ( 0.2000000 0.0710988 0.0826798), wk = 0.0250000 k( 12) = ( 0.2000000 0.0710988 0.2991262), wk = 0.0250000 k( 13) = ( 0.2000000 0.0710988 -0.3502130), wk = 0.0250000 k( 14) = ( 0.2000000 0.0710988 -0.1337666), wk = 0.0250000 k( 15) = ( 0.2000000 0.3044108 0.0938486), wk = 0.0250000 k( 16) = ( 0.2000000 0.3044108 0.3102950), wk = 0.0250000 k( 17) = ( 0.2000000 0.3044108 -0.3390443), wk = 0.0250000 k( 18) = ( 0.2000000 0.3044108 -0.1225979), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3955252 0.0603423), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3955252 0.2767887), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3955252 -0.3725505), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3955252 -0.1561041), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1622132 0.0715111), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1622132 0.2879575), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1622132 -0.3613818), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1622132 -0.1449354), wk = 0.0250000 k( 27) = ( 0.4000000 0.1421976 0.1653596), wk = 0.0250000 k( 28) = ( 0.4000000 0.1421976 0.3818060), wk = 0.0250000 k( 29) = ( 0.4000000 0.1421976 -0.2675332), wk = 0.0250000 k( 30) = ( 0.4000000 0.1421976 -0.0510868), wk = 0.0250000 k( 31) = ( 0.4000000 0.3755097 0.1765284), wk = 0.0250000 k( 32) = ( 0.4000000 0.3755097 0.3929748), wk = 0.0250000 k( 33) = ( 0.4000000 0.3755097 -0.2563645), wk = 0.0250000 k( 34) = ( 0.4000000 0.3755097 -0.0399181), wk = 0.0250000 k( 35) = ( 0.4000000 -0.3244264 0.1430221), wk = 0.0250000 k( 36) = ( 0.4000000 -0.3244264 0.3594685), wk = 0.0250000 k( 37) = ( 0.4000000 -0.3244264 -0.2898707), wk = 0.0250000 k( 38) = ( 0.4000000 -0.3244264 -0.0734243), wk = 0.0250000 k( 39) = ( 0.4000000 -0.0911144 0.1541909), wk = 0.0250000 k( 40) = ( 0.4000000 -0.0911144 0.3706373), wk = 0.0250000 k( 41) = ( 0.4000000 -0.0911144 -0.2787020), wk = 0.0250000 k( 42) = ( 0.4000000 -0.0911144 -0.0622556), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 60007 G-vectors FFT dimensions: ( 45, 54, 60) Smooth grid: 40803 G-vectors FFT dimensions: ( 40, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 222, 52) NL pseudopotentials 0.52 Mb ( 111, 306) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 222, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.49 Mb ( 306, 2, 52) Arrays for rho mixing 0.59 Mb ( 4860, 8) Initial potential from superposition of free atoms starting charge 43.99662, renormalised to 44.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 52.0 secs per-process dynamical memory: 50.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 72.9 secs total energy = -163.03930008 Ry Harris-Foulkes estimate = -163.40158930 Ry estimated scf accuracy < 0.89487218 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.5 total cpu time spent up to now is 94.1 secs total energy = -162.75517986 Ry Harris-Foulkes estimate = -163.77308913 Ry estimated scf accuracy < 8.20860728 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 112.5 secs total energy = -163.28011263 Ry Harris-Foulkes estimate = -163.31520992 Ry estimated scf accuracy < 0.15780258 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.8 secs total energy = -163.28929291 Ry Harris-Foulkes estimate = -163.29104899 Ry estimated scf accuracy < 0.01101955 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 5.6 total cpu time spent up to now is 148.0 secs total energy = -163.29020102 Ry Harris-Foulkes estimate = -163.29200733 Ry estimated scf accuracy < 0.00737063 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.4 total cpu time spent up to now is 162.1 secs total energy = -163.29117697 Ry Harris-Foulkes estimate = -163.29164119 Ry estimated scf accuracy < 0.00445929 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 174.5 secs total energy = -163.29125506 Ry Harris-Foulkes estimate = -163.29135799 Ry estimated scf accuracy < 0.00062094 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.6 total cpu time spent up to now is 190.3 secs total energy = -163.29132882 Ry Harris-Foulkes estimate = -163.29138447 Ry estimated scf accuracy < 0.00025652 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-07, avg # of iterations = 2.4 total cpu time spent up to now is 206.1 secs total energy = -163.29136170 Ry Harris-Foulkes estimate = -163.29137577 Ry estimated scf accuracy < 0.00010497 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 223.3 secs total energy = -163.29136734 Ry Harris-Foulkes estimate = -163.29136815 Ry estimated scf accuracy < 0.00000480 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.6 total cpu time spent up to now is 244.7 secs total energy = -163.29136886 Ry Harris-Foulkes estimate = -163.29136907 Ry estimated scf accuracy < 0.00000277 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 257.0 secs total energy = -163.29136881 Ry Harris-Foulkes estimate = -163.29136892 Ry estimated scf accuracy < 0.00000087 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 2.1 total cpu time spent up to now is 270.9 secs total energy = -163.29136889 Ry Harris-Foulkes estimate = -163.29136889 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 3.7 total cpu time spent up to now is 292.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3616 -5.3616 -2.1684 -2.1684 -2.0155 -2.0155 -1.6700 -1.6700 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4096 4.4096 4.6688 4.6688 5.2308 5.2308 5.5895 5.5895 5.9095 5.9095 6.2262 6.2262 6.9542 6.9542 7.2459 7.2459 8.2252 8.2252 8.6428 8.6428 8.7559 8.7559 10.8563 10.8563 11.1101 11.1101 11.7733 11.7733 11.9009 11.9009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2164 ( 5106 PWs) bands (ev): -5.1396 -5.1395 -3.1976 -3.1969 -1.6279 -1.6272 -1.4833 -1.4815 0.5728 0.5736 1.3090 1.3133 1.7940 1.7954 3.2833 3.2891 3.7088 3.7137 3.8762 3.8871 4.1808 4.1895 4.3862 4.3891 4.7062 4.7093 5.2267 5.2312 5.6886 5.6920 6.4782 6.4848 6.7960 6.8037 7.0981 7.1032 7.4283 7.4412 7.8676 7.8790 8.1833 8.1882 8.6559 8.6587 10.0782 10.1011 10.4159 10.4300 10.7051 10.7138 11.1652 11.1738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4329 ( 5080 PWs) bands (ev): -4.7209 -4.7209 -3.9838 -3.9838 -1.5657 -1.5657 -1.3376 -1.3376 0.7432 0.7432 1.0748 1.0748 1.8479 1.8479 3.4005 3.4005 3.4993 3.4993 3.6979 3.6979 4.5422 4.5422 4.9325 4.9325 5.1157 5.1157 5.7817 5.7817 5.9717 5.9717 6.2075 6.2075 6.6491 6.6491 7.0391 7.0391 7.1725 7.1725 7.8366 7.8366 8.0430 8.0430 8.5344 8.5344 9.8518 9.8518 10.2573 10.2573 10.2861 10.2861 10.7885 10.7885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2333 0.0112 ( 5088 PWs) bands (ev): -5.0777 -5.0776 -2.9563 -2.9553 -2.0704 -2.0689 -1.5604 -1.5578 0.5773 0.5798 1.2805 1.2831 1.8565 1.8574 2.9602 2.9616 3.4444 3.4454 3.7228 3.7277 4.2796 4.2853 4.7749 4.7777 5.0541 5.0637 5.3667 5.3687 5.8899 5.8932 6.4822 6.4921 6.6269 6.6417 7.2406 7.2513 7.4873 7.5030 8.0741 8.0829 8.5213 8.5411 8.5754 8.6004 10.2974 10.3033 10.6964 10.7075 11.0802 11.0933 11.6769 11.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2333 0.2276 ( 5082 PWs) bands (ev): -4.8316 -4.8314 -3.1671 -3.1662 -2.6552 -2.6548 -1.3840 -1.3816 0.7807 0.7825 1.1317 1.1342 1.9893 1.9903 3.0665 3.0700 3.9334 3.9383 4.1288 4.1326 4.3796 4.3895 4.7006 4.7056 4.9113 4.9180 5.5067 5.5097 6.2059 6.2074 6.4547 6.4624 6.8192 6.8268 7.1841 7.2186 7.3967 7.4145 7.7037 7.7198 8.1917 8.2028 8.4014 8.4180 10.2392 10.2545 10.4212 10.4343 10.7269 10.7376 10.9923 11.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2333-0.4217 ( 5088 PWs) bands (ev): -4.4497 -4.4496 -3.7427 -3.7425 -2.4594 -2.4589 -1.7561 -1.7554 0.4816 0.4847 1.3036 1.3066 2.0620 2.0650 3.7538 3.7573 3.9947 3.9996 4.4898 4.4978 4.7577 4.7632 5.0460 5.0525 5.2935 5.3018 5.6313 5.6347 6.0410 6.0452 6.3238 6.3300 6.5786 6.5894 6.8798 6.9000 7.2753 7.2858 7.4634 7.4815 7.8722 7.8876 8.2322 8.2431 9.8976 9.9060 10.1736 10.1920 10.4043 10.4165 10.6676 10.6758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2333-0.2053 ( 5094 PWs) bands (ev): -4.8859 -4.8857 -2.9986 -2.9978 -2.5147 -2.5146 -1.6921 -1.6909 0.7057 0.7086 1.0155 1.0196 1.9736 1.9748 3.4130 3.4167 3.8138 3.8179 4.1802 4.1860 4.5975 4.6015 4.8213 4.8256 5.1967 5.2011 5.4626 5.4684 5.8016 5.8080 6.2530 6.2613 6.7712 6.7775 7.0388 7.0497 7.4665 7.4751 7.9266 7.9352 8.0935 8.1037 8.4744 8.4785 10.1934 10.2044 10.3647 10.3750 10.7642 10.7723 11.0011 11.0110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4666-0.0223 ( 5104 PWs) bands (ev): -4.4042 -4.4042 -4.0424 -4.0424 -1.9370 -1.9370 -1.5196 -1.5196 0.6141 0.6141 1.0910 1.0910 1.8795 1.8795 2.5341 2.5341 3.1484 3.1484 3.8331 3.8331 5.0228 5.0228 5.5300 5.5300 5.5808 5.5808 5.8333 5.8333 6.0661 6.0661 6.6504 6.6504 6.8711 6.8711 7.2672 7.2672 7.4623 7.4623 8.0173 8.0173 8.1721 8.1721 8.4360 8.4360 9.9414 9.9414 10.3341 10.3341 10.5520 10.5520 11.3923 11.3923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4666 0.1941 ( 5091 PWs) bands (ev): -4.1835 -4.1832 -3.8747 -3.8744 -2.5356 -2.5346 -1.9264 -1.9244 0.4722 0.4743 1.0092 1.0134 2.6086 2.6113 2.9994 3.0029 3.6428 3.6450 4.4782 4.4837 4.7916 4.7939 5.4247 5.4289 5.6980 5.7010 5.8821 5.8841 5.9889 5.9938 6.2702 6.2721 6.8690 6.8906 7.0929 7.1184 7.5474 7.5552 7.7647 7.7788 8.0261 8.0408 8.1971 8.2080 10.1821 10.1969 10.3337 10.3486 10.5109 10.5208 10.7112 10.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4666-0.4552 ( 5090 PWs) bands (ev): -3.6932 -3.6932 -3.6421 -3.6421 -3.3014 -3.3014 -2.3687 -2.3687 0.2574 0.2574 1.0648 1.0648 3.1660 3.1660 3.8057 3.8057 4.4299 4.4299 4.5294 4.5294 5.0691 5.0691 5.2969 5.2969 5.5282 5.5282 5.6969 5.6969 5.9456 5.9456 6.3336 6.3336 6.6266 6.6266 7.1375 7.1375 7.1843 7.1843 7.5688 7.5688 7.8009 7.8009 8.1022 8.1022 9.7589 9.7589 10.1512 10.1512 10.4015 10.4015 10.5938 10.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0711 0.0827 ( 5111 PWs) bands (ev): -5.1040 -5.1038 -2.5976 -2.5965 -1.9698 -1.9692 -1.7372 -1.7355 0.3628 0.3649 1.2630 1.2667 1.3861 1.3881 2.7352 2.7369 3.5100 3.5138 3.7628 3.7657 4.2513 4.2556 4.7874 4.7897 5.3361 5.3394 5.6367 5.6454 5.9841 6.0021 6.5180 6.5310 6.6371 6.6471 6.8537 6.8592 7.4224 7.4308 7.8241 7.8276 8.3702 8.3809 8.6675 8.6738 10.1801 10.2034 10.3958 10.4058 10.7501 10.7597 11.4832 11.4848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0711 0.2991 ( 5118 PWs) bands (ev): -4.7374 -4.7372 -3.4964 -3.4958 -2.0586 -2.0582 -1.5036 -1.5018 0.4635 0.4641 1.3087 1.3128 1.7893 1.7917 2.8051 2.8065 3.5167 3.5217 3.9352 3.9378 4.6398 4.6432 4.9634 4.9669 5.2946 5.2988 5.6532 5.6585 6.0313 6.0365 6.2307 6.2358 6.6027 6.6063 6.7497 6.7596 7.4329 7.4370 7.9123 7.9242 8.0881 8.0956 8.4904 8.5049 10.0566 10.0648 10.4092 10.4175 10.7139 10.7284 10.9706 10.9729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0711-0.3502 ( 5100 PWs) bands (ev): -4.6285 -4.6283 -3.6414 -3.6411 -2.0648 -2.0643 -1.5506 -1.5489 0.6668 0.6681 1.0055 1.0084 2.0818 2.0853 2.7321 2.7328 3.4821 3.4835 3.8461 3.8481 4.3518 4.3568 5.0937 5.0987 5.3725 5.3754 5.6200 5.6226 6.0693 6.0743 6.2732 6.2798 6.7856 6.7917 7.2342 7.2437 7.3291 7.3301 7.8331 7.8391 8.2254 8.2445 8.4450 8.4499 10.2279 10.2319 10.5145 10.5257 11.0770 11.0818 11.1417 11.1450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0711-0.1338 ( 5110 PWs) bands (ev): -5.0545 -5.0544 -2.6330 -2.6327 -2.0931 -2.0920 -1.7696 -1.7681 0.5783 0.5808 1.1090 1.1125 1.5692 1.5712 2.9165 2.9173 3.2552 3.2564 3.2928 3.2985 4.2634 4.2682 4.9754 4.9798 5.2529 5.2556 5.8474 5.8518 6.2859 6.2876 6.6091 6.6163 6.7504 6.7580 6.9750 6.9841 7.2030 7.2194 8.0379 8.0453 8.3722 8.3925 8.5342 8.5419 10.2665 10.2755 10.6696 10.6855 11.0374 11.0466 11.5279 11.5335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3044 0.0938 ( 5105 PWs) bands (ev): -4.6665 -4.6662 -3.1650 -3.1642 -2.5260 -2.5255 -1.6554 -1.6535 0.6428 0.6455 1.1203 1.1228 1.5021 1.5034 2.4464 2.4497 4.1108 4.1167 4.2508 4.2544 4.7824 4.7854 4.9583 4.9622 5.4600 5.4620 5.7165 5.7197 5.7904 5.7945 6.2626 6.2722 6.6640 6.6723 7.0462 7.0626 7.4043 7.4125 7.7167 7.7337 8.1794 8.1939 8.5920 8.6040 10.3434 10.3578 10.6915 10.7084 10.7640 10.7746 11.3464 11.3548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3044 0.3103 ( 5087 PWs) bands (ev): -4.2860 -4.2857 -3.2878 -3.2875 -2.9422 -2.9418 -1.9446 -1.9427 -0.0916 -0.0904 1.7826 1.7834 2.3067 2.3075 2.7601 2.7626 4.1941 4.1972 4.5119 4.5138 4.8529 4.8605 5.0274 5.0290 5.2957 5.3008 5.6092 5.6130 6.0596 6.0611 6.3696 6.3838 6.6119 6.6177 7.0564 7.0731 7.1878 7.1935 7.8371 7.8595 7.9945 8.0078 8.3208 8.3290 10.1194 10.1263 10.3986 10.4125 10.7043 10.7169 10.8626 10.8744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3044-0.3390 ( 5095 PWs) bands (ev): -4.2382 -4.2380 -3.2782 -3.2776 -2.7746 -2.7742 -2.2636 -2.2623 -0.2154 -0.2143 1.8592 1.8623 2.2554 2.2587 3.1602 3.1621 3.9425 3.9446 4.3767 4.3794 4.8193 4.8202 5.0845 5.0858 5.5627 5.5657 5.7288 5.7336 6.0011 6.0069 6.3470 6.3491 6.7883 6.7936 7.0226 7.0261 7.4640 7.4713 7.7624 7.7732 7.9553 7.9653 8.4211 8.4228 10.0281 10.0393 10.3540 10.3561 10.6878 10.6946 10.8813 10.8851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3044-0.1226 ( 5103 PWs) bands (ev): -4.6417 -4.6415 -3.0737 -3.0731 -2.2578 -2.2561 -2.1917 -2.1901 0.4562 0.4589 1.2357 1.2403 1.5025 1.5044 2.9618 2.9638 3.8368 3.8406 4.2691 4.2705 4.5152 4.5178 5.1352 5.1396 5.2416 5.2459 5.7858 5.7900 6.1365 6.1439 6.2260 6.2328 6.7296 6.7380 7.0578 7.0653 7.6250 7.6340 8.0314 8.0524 8.3234 8.3415 8.4568 8.4704 10.1267 10.1311 10.3673 10.3773 10.7935 10.7992 11.4524 11.4593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3955 0.0603 ( 5098 PWs) bands (ev): -4.3623 -4.3620 -3.6784 -3.6780 -2.2675 -2.2665 -1.6967 -1.6949 0.2922 0.2959 1.1531 1.1561 1.7310 1.7331 2.3599 2.3619 3.5328 3.5351 4.2206 4.2238 4.7828 4.7881 4.8039 4.8065 5.6741 5.6805 5.8351 5.8390 6.2604 6.2646 6.4385 6.4434 7.0396 7.0468 7.4848 7.4910 7.6474 7.6587 7.9685 7.9776 8.2913 8.3162 8.4292 8.4563 10.2775 10.2875 10.7894 10.7991 11.2323 11.2349 11.2530 11.2609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3955 0.2768 ( 5110 PWs) bands (ev): -4.0595 -4.0590 -3.3960 -3.3952 -2.7531 -2.7525 -2.3843 -2.3829 -0.2392 -0.2376 1.7851 1.7873 1.9720 1.9754 3.3624 3.3645 3.6928 3.6966 4.5935 4.5980 4.8244 4.8248 5.1387 5.1408 5.6518 5.6541 5.7855 5.7886 6.2157 6.2229 6.3578 6.3624 6.9190 6.9317 7.1859 7.1932 7.4337 7.4402 7.8642 7.8875 8.0119 8.0291 8.0818 8.0987 10.3485 10.3553 10.4449 10.4583 10.5480 10.5595 11.0284 11.0446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3955-0.3726 ( 5094 PWs) bands (ev): -3.8306 -3.8303 -3.4126 -3.4121 -3.0705 -3.0701 -2.3961 -2.3955 -0.2210 -0.2203 1.7226 1.7251 2.2812 2.2822 2.7252 2.7269 4.1659 4.1698 4.8449 4.8511 4.9148 4.9226 5.4582 5.4596 5.5735 5.5753 5.8284 5.8304 5.9669 5.9720 6.5613 6.5638 6.7376 6.7455 7.1861 7.1945 7.4065 7.4183 7.5621 7.5666 7.9986 8.0167 8.2860 8.2920 9.9237 9.9280 10.2121 10.2187 10.7263 10.7345 10.9795 10.9916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3955-0.1561 ( 5092 PWs) bands (ev): -4.2628 -4.2627 -3.6667 -3.6663 -2.4567 -2.4559 -1.7923 -1.7905 0.4401 0.4420 1.1920 1.1963 1.5577 1.5595 2.3529 2.3560 3.9536 3.9553 4.2685 4.2746 4.4416 4.4431 5.1032 5.1061 5.7556 5.7594 5.8511 5.8539 6.3197 6.3234 6.4313 6.4367 6.7718 6.7765 7.3825 7.3921 7.6951 7.7042 8.0489 8.0528 8.3614 8.3766 8.4877 8.5100 10.4206 10.4291 10.5528 10.5670 10.8450 10.8503 11.2841 11.2909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1622 0.0715 ( 5111 PWs) bands (ev): -4.9954 -4.9952 -2.6919 -2.6906 -2.1597 -2.1578 -1.6308 -1.6288 0.3306 0.3348 1.1560 1.1592 1.3418 1.3483 2.6971 2.7001 3.3780 3.3791 3.6593 3.6647 4.3873 4.3931 4.6769 4.6803 5.2927 5.2957 5.9960 5.9986 6.1543 6.1549 6.3268 6.3300 7.0236 7.0292 7.1866 7.1883 7.4597 7.4658 8.1807 8.1849 8.5123 8.5168 8.5870 8.5908 10.4369 10.4478 10.8566 10.8679 11.2881 11.2948 11.6008 11.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1622 0.2880 ( 5098 PWs) bands (ev): -4.6596 -4.6593 -3.3085 -3.3076 -2.2561 -2.2557 -1.7750 -1.7738 0.5234 0.5274 1.0993 1.1016 1.4427 1.4448 3.2704 3.2718 3.7403 3.7416 4.0841 4.0868 4.3085 4.3123 5.1894 5.1920 5.3471 5.3526 5.8817 5.8861 6.1621 6.1672 6.4289 6.4358 6.5962 6.6025 6.8990 6.9108 7.1461 7.1538 7.7122 7.7163 8.0647 8.0733 8.6084 8.6118 10.1912 10.1954 10.7817 10.7947 10.9341 10.9411 11.6482 11.6523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1622-0.3614 ( 5083 PWs) bands (ev): -4.4832 -4.4829 -3.6000 -3.5997 -2.2220 -2.2213 -1.8109 -1.8101 0.5765 0.5782 1.1082 1.1138 1.8179 1.8197 2.9298 2.9315 3.4316 3.4366 4.0907 4.0946 4.6439 4.6471 4.9097 4.9141 5.5326 5.5360 5.6945 5.6975 5.9871 5.9913 6.4323 6.4329 7.0287 7.0350 7.2379 7.2440 7.4624 7.4711 7.7780 7.7877 8.0230 8.0296 8.5297 8.5364 9.8758 9.8808 10.4747 10.4970 10.8774 10.8922 11.3485 11.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1622-0.1449 ( 5104 PWs) bands (ev): -4.9166 -4.9165 -2.7849 -2.7837 -2.4014 -2.4005 -1.5212 -1.5189 0.4898 0.4905 1.1201 1.1245 1.6831 1.6870 2.4614 2.4617 3.3915 3.3924 3.5968 3.6012 4.1624 4.1650 4.4118 4.4132 5.5509 5.5527 5.9548 5.9588 6.2789 6.2849 6.3528 6.3569 7.2720 7.2842 7.3894 7.3945 7.6531 7.6648 8.2826 8.3030 8.3455 8.3618 8.5479 8.5684 10.4805 10.4882 10.8225 10.8309 11.2310 11.2370 11.4961 11.5039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1422 0.1654 ( 5096 PWs) bands (ev): -4.3768 -4.3766 -3.3489 -3.3484 -2.3795 -2.3790 -1.7212 -1.7203 0.0557 0.0570 0.9716 0.9726 1.7462 1.7492 2.8893 2.8901 3.3603 3.3628 3.5212 3.5246 4.5858 4.5888 4.9362 4.9411 5.4771 5.4804 5.7678 5.7714 6.2430 6.2501 6.5557 6.5584 6.9442 6.9565 7.1484 7.1534 7.5313 7.5444 7.9780 7.9919 8.3696 8.3807 8.4941 8.5076 10.3978 10.4015 10.7873 10.7891 11.1071 11.1155 11.5940 11.6009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1422 0.3818 ( 5104 PWs) bands (ev): -3.9584 -3.9580 -3.7142 -3.7139 -2.7138 -2.7134 -1.7164 -1.7155 0.1784 0.1798 1.4041 1.4060 1.6374 1.6394 2.9012 2.9041 3.0297 3.0321 3.6662 3.6728 4.8529 4.8556 5.1116 5.1142 5.4012 5.4023 5.6868 5.6906 6.0855 6.0914 6.6941 6.7070 6.8498 6.8578 7.1008 7.1097 7.4366 7.4522 8.0706 8.0981 8.2106 8.2247 8.4925 8.4967 10.6542 10.6641 11.0295 11.0438 11.1235 11.1267 11.5369 11.5392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1422-0.2675 ( 5117 PWs) bands (ev): -4.2488 -4.2486 -3.2760 -3.2752 -2.6578 -2.6574 -1.8846 -1.8833 0.2325 0.2339 1.2148 1.2191 1.8415 1.8420 2.3099 2.3115 3.2619 3.2631 3.5842 3.5906 4.5386 4.5416 4.9253 4.9306 5.5085 5.5100 6.1420 6.1437 6.3181 6.3219 6.5921 6.5945 7.1365 7.1469 7.5134 7.5335 7.7905 7.8097 8.0437 8.0702 8.1946 8.2051 8.4831 8.4947 10.0569 10.0647 10.5134 10.5201 11.4331 11.4359 11.7519 11.7587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1422-0.0511 ( 5097 PWs) bands (ev): -4.4946 -4.4945 -3.0231 -3.0227 -2.3928 -2.3922 -1.9264 -1.9255 0.2612 0.2636 1.1033 1.1062 1.4391 1.4427 2.5034 2.5040 2.8175 2.8206 3.8165 3.8209 4.4856 4.4891 5.2962 5.3009 5.6297 5.6312 6.0407 6.0497 6.3963 6.3996 6.6184 6.6264 6.9166 6.9317 7.3666 7.3725 7.7325 7.7432 8.0650 8.0943 8.2459 8.2658 8.5276 8.5377 10.0552 10.0608 10.7235 10.7307 11.0904 11.0954 11.4037 11.4115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3755 0.1765 ( 5118 PWs) bands (ev): -3.8746 -3.8744 -3.5168 -3.5164 -2.9060 -2.9044 -1.8934 -1.8915 0.1363 0.1380 0.9781 0.9783 1.9024 1.9060 2.3981 2.3993 3.7700 3.7766 4.2534 4.2577 4.4037 4.4062 4.8942 4.8973 5.3906 5.3959 5.6722 5.6738 6.2092 6.2158 6.7382 6.7458 6.9548 6.9604 7.1275 7.1328 7.7912 7.7981 8.0491 8.0532 8.2857 8.3096 8.5467 8.5717 10.6366 10.6412 10.7837 10.7874 11.2652 11.2699 11.5945 11.6005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3755 0.3930 ( 5110 PWs) bands (ev): -3.7388 -3.7387 -3.4445 -3.4439 -2.9076 -2.9063 -2.2053 -2.2042 -0.2338 -0.2329 1.3559 1.3576 1.7715 1.7739 2.3302 2.3325 3.3800 3.3828 4.7438 4.7479 4.9602 4.9680 5.2648 5.2706 5.8109 5.8163 6.0264 6.0331 6.2632 6.2689 6.4787 6.4858 6.8505 6.8575 7.0990 7.1034 7.5546 7.5627 7.8816 7.8973 8.1022 8.1076 8.4026 8.4222 10.3429 10.3463 10.6205 10.6328 10.7747 10.7805 11.5281 11.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3755-0.2564 ( 5114 PWs) bands (ev): -3.8681 -3.8679 -3.2930 -3.2929 -2.6811 -2.6809 -2.4998 -2.4992 0.0282 0.0287 0.8970 0.8999 1.9561 1.9606 2.5737 2.5760 3.5496 3.5503 4.1536 4.1573 4.7361 4.7390 5.0912 5.0977 5.7661 5.7704 5.9658 5.9688 6.1404 6.1440 6.5623 6.5640 6.9194 6.9222 7.3318 7.3442 7.9293 7.9595 8.0428 8.0640 8.2799 8.3066 8.4475 8.4739 10.5045 10.5110 10.6709 10.6782 11.0646 11.0754 11.6379 11.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3755-0.0399 ( 5107 PWs) bands (ev): -4.0025 -4.0022 -3.2987 -3.2983 -2.8542 -2.8531 -2.1385 -2.1369 0.4589 0.4621 1.2135 1.2164 1.5830 1.5860 2.2042 2.2054 3.6986 3.7017 4.0819 4.0906 4.3939 4.3972 4.5336 4.5365 5.4547 5.4605 6.1042 6.1124 6.2217 6.2305 6.5923 6.5966 7.0174 7.0200 7.2394 7.2517 7.9748 7.9871 8.1132 8.1336 8.3810 8.3925 8.5631 8.5758 10.4507 10.4526 10.8697 10.8764 11.4735 11.4763 11.8716 11.8749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3244 0.1430 ( 5104 PWs) bands (ev): -4.0046 -4.0042 -3.2411 -3.2408 -2.8765 -2.8762 -1.8960 -1.8952 -0.0692 -0.0660 0.7988 0.8024 1.6906 1.6927 2.3088 2.3118 3.3753 3.3795 4.2470 4.2517 4.7067 4.7073 4.9866 4.9880 5.8561 5.8589 6.2327 6.2418 6.4463 6.4634 6.7324 6.7410 6.8864 6.8925 7.1056 7.1136 7.6882 7.6984 8.0029 8.0217 8.1567 8.1746 8.6010 8.6098 10.7136 10.7164 11.0422 11.0443 11.4885 11.4985 11.7515 11.7529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3244 0.3595 ( 5113 PWs) bands (ev): -3.7365 -3.7363 -3.2252 -3.2246 -2.9135 -2.9123 -2.4470 -2.4462 -0.0670 -0.0648 0.7662 0.7677 1.9532 1.9544 2.2695 2.2705 4.0262 4.0285 4.1941 4.1973 5.0405 5.0413 5.1878 5.1898 5.5377 5.5402 5.9476 5.9503 6.4253 6.4333 6.6762 6.6800 6.8871 6.8928 7.2411 7.2470 7.5469 7.5548 7.7961 7.8104 8.2566 8.2660 8.4826 8.4855 10.4970 10.5009 10.9269 10.9316 11.3342 11.3496 11.5570 11.5718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3244-0.2899 ( 5091 PWs) bands (ev): -3.7927 -3.7924 -3.0944 -3.0938 -2.9159 -2.9145 -2.5392 -2.5379 0.2082 0.2103 0.9406 0.9430 1.1368 1.1386 2.5464 2.5505 3.9756 3.9790 4.2003 4.2058 4.9165 4.9189 5.3578 5.3623 5.7841 5.7857 6.0011 6.0048 6.2470 6.2512 6.5816 6.5902 6.6341 6.6385 6.9415 6.9466 7.9071 7.9162 8.0009 8.0113 8.3016 8.3139 8.6321 8.6369 10.5666 10.5714 10.9818 10.9900 11.1456 11.1529 11.7199 11.7221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3244-0.0734 ( 5112 PWs) bands (ev): -4.0444 -4.0442 -3.1384 -3.1376 -2.8588 -2.8585 -2.0626 -2.0608 0.3448 0.3469 0.8890 0.8902 1.3139 1.3163 2.0624 2.0666 3.3458 3.3512 3.9442 3.9465 4.8711 4.8743 5.5461 5.5484 5.7506 5.7540 6.1815 6.1855 6.3256 6.3345 6.5773 6.5805 6.7525 6.7580 7.4105 7.4176 7.8005 7.8059 8.0380 8.0387 8.4204 8.4402 8.6105 8.6346 10.3513 10.3513 10.8136 10.8222 11.4756 11.4799 11.7672 11.7742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0911 0.1542 ( 5108 PWs) bands (ev): -4.4308 -4.4305 -3.0217 -3.0211 -2.5061 -2.5040 -1.8058 -1.8040 0.1393 0.1420 0.7658 0.7674 1.6552 1.6590 2.0428 2.0457 3.5073 3.5108 3.6501 3.6573 4.8328 4.8361 5.1511 5.1538 5.7684 5.7738 5.9849 5.9861 6.3226 6.3300 6.6718 6.6774 6.8786 6.8892 7.1363 7.1483 7.6646 7.6702 8.0632 8.0790 8.3513 8.3652 8.4949 8.5030 10.6089 10.6208 10.8896 10.8935 11.1861 11.1908 11.7750 11.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0911 0.3706 ( 5105 PWs) bands (ev): -4.0407 -4.0404 -3.4452 -3.4444 -2.6554 -2.6543 -2.0943 -2.0926 0.4225 0.4257 1.1308 1.1321 1.7595 1.7637 2.3617 2.3626 3.6670 3.6698 3.9241 3.9334 4.1475 4.1519 4.6181 4.6214 5.4806 5.4831 5.9243 5.9283 6.3398 6.3433 6.5540 6.5639 7.1557 7.1765 7.3035 7.3129 7.5676 7.5800 8.1435 8.1597 8.2594 8.2745 8.5646 8.5800 10.5880 10.5933 11.0153 11.0270 11.4330 11.4364 12.0345 12.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0911-0.2787 ( 5102 PWs) bands (ev): -4.2264 -4.2261 -3.1250 -3.1242 -2.5593 -2.5588 -2.2285 -2.2269 0.4304 0.4313 1.1475 1.1501 1.3950 1.3961 2.3333 2.3365 3.2829 3.2862 3.8094 3.8138 4.2727 4.2763 5.1478 5.1508 5.5655 5.5688 6.2439 6.2530 6.4076 6.4171 6.6426 6.6463 7.0623 7.0758 7.3972 7.4058 7.7156 7.7264 8.0059 8.0230 8.3096 8.3233 8.5455 8.5624 10.4788 10.4833 10.9923 10.9990 11.4551 11.4691 11.6081 11.6168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0911-0.0623 ( 5103 PWs) bands (ev): -4.5145 -4.5143 -2.6674 -2.6665 -2.5668 -2.5656 -1.9680 -1.9662 0.5029 0.5048 0.7471 0.7489 0.9771 0.9784 1.9471 1.9479 3.1182 3.1191 4.1531 4.1568 4.8216 4.8262 5.0253 5.0280 6.1056 6.1098 6.2608 6.2689 6.4022 6.4046 6.7627 6.7667 7.0508 7.0532 7.2862 7.2920 7.5936 7.6073 8.1624 8.1700 8.2582 8.2663 8.4315 8.4358 10.6704 10.6790 10.7507 10.7663 11.0691 11.0836 11.6998 11.7044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3380 ev ! total energy = -163.29136889 Ry Harris-Foulkes estimate = -163.29136890 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 13.91262033 Ry hartree contribution = 22.53483770 Ry xc contribution = -73.29970566 Ry ewald contribution = -126.43912126 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file FexSiPx4.save init_run : 9.85s CPU 20.94s WALL ( 1 calls) electrons : 234.27s CPU 240.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.52s CPU 8.36s WALL ( 1 calls) potinit : 0.51s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 192.45s CPU 196.94s WALL ( 14 calls) sum_band : 33.03s CPU 33.36s WALL ( 14 calls) v_of_rho : 0.38s CPU 1.13s WALL ( 15 calls) v_h : 0.02s CPU 0.03s WALL ( 15 calls) v_xc : 0.36s CPU 0.79s WALL ( 15 calls) newd : 8.30s CPU 8.51s WALL ( 15 calls) mix_rho : 0.61s CPU 1.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.92s WALL ( 1218 calls) cegterg : 178.97s CPU 183.29s WALL ( 588 calls) Called by sum_band: sum_band:bec : 5.40s CPU 5.48s WALL ( 588 calls) addusdens : 2.48s CPU 2.48s WALL ( 14 calls) Called by *egterg: h_psi : 112.23s CPU 116.43s WALL ( 2318 calls) s_psi : 20.16s CPU 20.25s WALL ( 2318 calls) g_psi : 0.17s CPU 0.24s WALL ( 1688 calls) cdiaghg : 29.46s CPU 30.15s WALL ( 2276 calls) cegterg:over : 9.63s CPU 9.42s WALL ( 1688 calls) cegterg:upda : 1.66s CPU 2.27s WALL ( 1688 calls) cegterg:last : 0.88s CPU 1.07s WALL ( 588 calls) Called by h_psi: h_psi:vloc : 76.77s CPU 79.62s WALL ( 2318 calls) h_psi:vnl : 35.34s CPU 36.56s WALL ( 2318 calls) add_vuspsi : 14.81s CPU 15.38s WALL ( 2318 calls) General routines calbec : 28.27s CPU 28.83s WALL ( 2906 calls) fft : 0.77s CPU 1.77s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 88.51s CPU 91.09s WALL ( 377676 calls) interpolate : 0.19s CPU 0.20s WALL ( 116 calls) Parallel routines fft_scatter : 56.82s CPU 57.64s WALL ( 378241 calls) PWSCF : 4m18.66s CPU 5m19.09s WALL This run was terminated on: 20:30:11 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=