Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 46 14 2042 961 162 Max 77 47 15 2045 977 165 Sum 2747 1677 507 73563 34919 5895 bravais-lattice index = 14 lattice parameter (alat) = 11.5383 a.u. unit-cell volume = 1021.1189 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 11.538294 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.690865 celldm(5)= -0.161915 celldm(6)= -0.147220 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.147220 0.989104 0.000000 ) a(3) = ( -0.161915 -0.722576 0.672063 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.148842 0.400951 ) b(2) = ( 0.000000 1.011016 1.087006 ) b(3) = ( 0.000000 0.000000 1.487957 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2975914), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.5951827), wk = 0.0200000 k( 4) = ( 0.0000000 0.2022033 0.2174011), wk = 0.0200000 k( 5) = ( 0.0000000 0.2022033 0.5149925), wk = 0.0200000 k( 6) = ( 0.0000000 0.2022033 0.8125838), wk = 0.0200000 k( 7) = ( 0.0000000 0.2022033 -0.3777816), wk = 0.0200000 k( 8) = ( 0.0000000 0.2022033 -0.0801902), wk = 0.0200000 k( 9) = ( 0.0000000 0.4044065 0.4348023), wk = 0.0200000 k( 10) = ( 0.0000000 0.4044065 0.7323936), wk = 0.0200000 k( 11) = ( 0.0000000 0.4044065 1.0299850), wk = 0.0200000 k( 12) = ( 0.0000000 0.4044065 -0.1603805), wk = 0.0200000 k( 13) = ( 0.0000000 0.4044065 0.1372109), wk = 0.0200000 k( 14) = ( 0.2500000 0.0372105 0.1002378), wk = 0.0200000 k( 15) = ( 0.2500000 0.0372105 0.3978291), wk = 0.0200000 k( 16) = ( 0.2500000 0.0372105 0.6954205), wk = 0.0200000 k( 17) = ( 0.2500000 0.0372105 -0.4949449), wk = 0.0200000 k( 18) = ( 0.2500000 0.0372105 -0.1973536), wk = 0.0200000 k( 19) = ( 0.2500000 0.2394137 0.3176389), wk = 0.0200000 k( 20) = ( 0.2500000 0.2394137 0.6152303), wk = 0.0200000 k( 21) = ( 0.2500000 0.2394137 0.9128216), wk = 0.0200000 k( 22) = ( 0.2500000 0.2394137 -0.2775438), wk = 0.0200000 k( 23) = ( 0.2500000 0.2394137 0.0200476), wk = 0.0200000 k( 24) = ( 0.2500000 0.4416170 0.5350400), wk = 0.0200000 k( 25) = ( 0.2500000 0.4416170 0.8326314), wk = 0.0200000 k( 26) = ( 0.2500000 0.4416170 1.1302227), wk = 0.0200000 k( 27) = ( 0.2500000 0.4416170 -0.0601427), wk = 0.0200000 k( 28) = ( 0.2500000 0.4416170 0.2374487), wk = 0.0200000 k( 29) = ( 0.2500000 -0.3671960 -0.3345645), wk = 0.0200000 k( 30) = ( 0.2500000 -0.3671960 -0.0369731), wk = 0.0200000 k( 31) = ( 0.2500000 -0.3671960 0.2606182), wk = 0.0200000 k( 32) = ( 0.2500000 -0.3671960 -0.9297472), wk = 0.0200000 k( 33) = ( 0.2500000 -0.3671960 -0.6321558), wk = 0.0200000 k( 34) = ( 0.2500000 -0.1649928 -0.1171633), wk = 0.0200000 k( 35) = ( 0.2500000 -0.1649928 0.1804280), wk = 0.0200000 k( 36) = ( 0.2500000 -0.1649928 0.4780194), wk = 0.0200000 k( 37) = ( 0.2500000 -0.1649928 -0.7123460), wk = 0.0200000 k( 38) = ( 0.2500000 -0.1649928 -0.4147547), wk = 0.0200000 k( 39) = ( -0.5000000 -0.0744210 -0.2004756), wk = 0.0100000 k( 40) = ( -0.5000000 -0.0744210 0.0971158), wk = 0.0200000 k( 41) = ( -0.5000000 -0.0744210 0.3947071), wk = 0.0200000 k( 42) = ( -0.5000000 0.1277823 0.0169256), wk = 0.0200000 k( 43) = ( -0.5000000 0.1277823 0.3145169), wk = 0.0200000 k( 44) = ( -0.5000000 0.1277823 0.6121083), wk = 0.0200000 k( 45) = ( -0.5000000 0.1277823 -0.5782572), wk = 0.0200000 k( 46) = ( -0.5000000 0.1277823 -0.2806658), wk = 0.0200000 k( 47) = ( -0.5000000 0.3299855 0.2343267), wk = 0.0200000 k( 48) = ( -0.5000000 0.3299855 0.5319180), wk = 0.0200000 k( 49) = ( -0.5000000 0.3299855 0.8295094), wk = 0.0200000 k( 50) = ( -0.5000000 0.3299855 -0.3608560), wk = 0.0200000 k( 51) = ( -0.5000000 0.3299855 -0.0632647), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0200000 k( 18) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0200000 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 24) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 28) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4000000 0.2000000), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4000000 0.4000000), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4000000 -0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4000000 -0.2000000), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2000000 0.2000000), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2000000 0.4000000), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2000000 -0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2000000 -0.2000000), wk = 0.0200000 k( 39) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 40) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0200000 k( 41) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 44) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 46) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 47) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000 k( 48) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 49) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 50) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 51) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 73563 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 34919 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 250, 40) NL pseudopotentials 0.39 Mb ( 125, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2044) G-vector shells 0.01 Mb ( 1900) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 250, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 204, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.97575, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 4.8 total cpu time spent up to now is 17.9 secs total energy = -160.66563473 Ry Harris-Foulkes estimate = -160.70039363 Ry estimated scf accuracy < 0.08139291 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 3.8 total cpu time spent up to now is 24.5 secs total energy = -160.67083823 Ry Harris-Foulkes estimate = -160.70589883 Ry estimated scf accuracy < 0.07020012 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.4 total cpu time spent up to now is 29.9 secs total energy = -160.68774759 Ry Harris-Foulkes estimate = -160.68902276 Ry estimated scf accuracy < 0.00384867 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.5 total cpu time spent up to now is 36.1 secs total energy = -160.68864684 Ry Harris-Foulkes estimate = -160.68875451 Ry estimated scf accuracy < 0.00027507 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-07, avg # of iterations = 3.2 total cpu time spent up to now is 41.8 secs total energy = -160.68867139 Ry Harris-Foulkes estimate = -160.68868472 Ry estimated scf accuracy < 0.00003003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-08, avg # of iterations = 3.1 total cpu time spent up to now is 47.8 secs total energy = -160.68867761 Ry Harris-Foulkes estimate = -160.68868058 Ry estimated scf accuracy < 0.00000688 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 2.5 total cpu time spent up to now is 53.2 secs total energy = -160.68867927 Ry Harris-Foulkes estimate = -160.68867964 Ry estimated scf accuracy < 0.00000078 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.5 total cpu time spent up to now is 58.9 secs total energy = -160.68867940 Ry Harris-Foulkes estimate = -160.68867942 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.8 total cpu time spent up to now is 65.6 secs total energy = -160.68867942 Ry Harris-Foulkes estimate = -160.68867943 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4393 PWs) bands (ev): -28.3979 -28.3979 -28.3736 -28.3736 -11.2998 -11.2998 -11.1965 -11.1965 -10.2174 -10.2174 -10.1338 -10.1338 -10.0821 -10.0821 -10.0247 -10.0247 -1.0183 -1.0183 2.0171 2.0171 3.4445 3.4445 4.5507 4.5507 4.7004 4.7004 5.5048 5.5048 5.6457 5.6457 6.3501 6.3501 7.2482 7.2482 8.1742 8.1742 8.2504 8.2504 8.6611 8.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2976 ( 4376 PWs) bands (ev): -28.3951 -28.3951 -28.3755 -28.3755 -11.2939 -11.2939 -11.2121 -11.2121 -10.2049 -10.2049 -10.1458 -10.1458 -10.0903 -10.0903 -10.0412 -10.0412 -0.6498 -0.6498 2.1461 2.1461 2.7210 2.7210 4.0171 4.0171 5.0683 5.0683 5.2644 5.2644 5.8801 5.8801 5.9525 5.9525 7.6797 7.6797 7.7765 7.7765 8.5127 8.5127 8.8731 8.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5952 ( 4364 PWs) bands (ev): -28.3884 -28.3884 -28.3809 -28.3809 -11.2760 -11.2760 -11.2459 -11.2459 -10.1821 -10.1821 -10.1655 -10.1655 -10.0980 -10.0980 -10.0743 -10.0743 0.3139 0.3139 1.5370 1.5370 2.5829 2.5829 3.2438 3.2438 4.7855 4.7855 5.0070 5.0070 5.8565 5.8565 6.0719 6.0719 7.5342 7.5342 7.7518 7.7518 8.6723 8.6723 9.4106 9.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022 0.2174 ( 4365 PWs) bands (ev): -28.3956 -28.3956 -28.3750 -28.3750 -11.2955 -11.2955 -11.2117 -11.2117 -10.2093 -10.2093 -10.1487 -10.1487 -10.0946 -10.0946 -10.0274 -10.0274 -0.6485 -0.6485 1.9834 1.9834 3.4370 3.4370 3.4736 3.4736 4.6530 4.6530 5.5314 5.5314 5.6586 5.6586 6.1550 6.1550 7.6374 7.6374 8.2425 8.2425 8.7281 8.7281 8.8060 8.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022 0.5150 ( 4368 PWs) bands (ev): -28.3909 -28.3909 -28.3784 -28.3784 -11.2851 -11.2851 -11.2380 -11.2380 -10.1975 -10.1975 -10.1635 -10.1635 -10.1124 -10.1124 -10.0415 -10.0415 0.1809 0.1809 1.7810 1.7810 2.4929 2.4929 3.0886 3.0886 4.9929 4.9929 5.3078 5.3078 5.5141 5.5141 6.0599 6.0599 7.3957 7.3957 7.9851 7.9851 8.6111 8.6111 9.4200 9.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022 0.8126 ( 4371 PWs) bands (ev): -28.3858 -28.3858 -28.3835 -28.3835 -11.2665 -11.2665 -11.2576 -11.2576 -10.1941 -10.1941 -10.1526 -10.1526 -10.1061 -10.1061 -10.0678 -10.0678 0.6476 0.6476 1.2794 1.2794 2.1828 2.1828 3.4909 3.4909 4.5337 4.5337 5.4156 5.4156 5.7712 5.7712 6.3219 6.3219 7.4982 7.4982 7.8339 7.8339 8.7814 8.7814 8.9568 8.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022-0.3778 ( 4354 PWs) bands (ev): -28.3920 -28.3920 -28.3786 -28.3786 -11.2824 -11.2824 -11.2266 -11.2266 -10.1963 -10.1963 -10.1372 -10.1372 -10.0889 -10.0889 -10.0670 -10.0670 -0.3208 -0.3208 1.5061 1.5061 2.7426 2.7426 4.2195 4.2195 4.9737 4.9737 5.4503 5.4503 5.9887 5.9887 6.2158 6.2158 7.2857 7.2857 7.7857 7.7857 8.5368 8.5368 9.1423 9.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022-0.0802 ( 4376 PWs) bands (ev): -28.3962 -28.3962 -28.3753 -28.3753 -11.2933 -11.2933 -11.2054 -11.2054 -10.2088 -10.2088 -10.1341 -10.1341 -10.0825 -10.0825 -10.0382 -10.0382 -0.8294 -0.8294 1.6475 1.6475 3.4300 3.4300 4.2867 4.2867 5.3693 5.3693 5.5805 5.5805 5.8639 5.8639 5.9730 5.9730 7.3542 7.3542 7.9915 7.9915 8.2236 8.2236 8.6040 8.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4044 0.4348 ( 4355 PWs) bands (ev): -28.3911 -28.3911 -28.3782 -28.3782 -11.2863 -11.2863 -11.2397 -11.2397 -10.2048 -10.2048 -10.1723 -10.1723 -10.1074 -10.1074 -10.0280 -10.0280 0.3349 0.3349 1.8419 1.8419 1.8862 1.8862 3.6008 3.6008 4.6375 4.6375 5.1635 5.1635 5.8903 5.8903 6.3376 6.3376 7.0837 7.0837 8.2995 8.2995 8.5530 8.5530 9.1475 9.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4044 0.7324 ( 4364 PWs) bands (ev): -28.3889 -28.3889 -28.3803 -28.3803 -11.2781 -11.2781 -11.2486 -11.2486 -10.2030 -10.2030 -10.1666 -10.1666 -10.1064 -10.1064 -10.0400 -10.0400 0.6663 0.6663 1.3873 1.3873 1.8982 1.8982 3.6037 3.6037 4.5246 4.5246 5.5486 5.5486 5.9910 5.9910 6.1485 6.1485 7.3330 7.3330 7.9500 7.9500 8.5142 8.5142 9.0854 9.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4044 1.0300 ( 4361 PWs) bands (ev): -28.3901 -28.3901 -28.3805 -28.3805 -11.2740 -11.2740 -11.2382 -11.2382 -10.1943 -10.1943 -10.1390 -10.1390 -10.0966 -10.0966 -10.0618 -10.0618 0.0276 0.0276 0.9750 0.9750 2.9619 2.9619 4.0807 4.0807 4.9197 4.9197 5.3398 5.3398 5.8230 5.8230 6.7943 6.7943 7.5404 7.5404 8.0187 8.0187 8.1209 8.1209 8.6541 8.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4044-0.1604 ( 4357 PWs) bands (ev): -28.3927 -28.3927 -28.3787 -28.3787 -11.2786 -11.2786 -11.2242 -11.2242 -10.1928 -10.1928 -10.1284 -10.1284 -10.0916 -10.0916 -10.0597 -10.0597 -0.3677 -0.3677 0.9068 0.9068 3.7263 3.7263 4.1464 4.1464 5.3037 5.3037 5.3240 5.3240 6.4046 6.4046 6.5204 6.5204 6.9238 6.9238 7.5160 7.5160 8.5177 8.5177 8.5997 8.5997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4044 0.1372 ( 4358 PWs) bands (ev): -28.3931 -28.3931 -28.3775 -28.3775 -11.2859 -11.2859 -11.2251 -11.2251 -10.2007 -10.2007 -10.1529 -10.1529 -10.0927 -10.0927 -10.0397 -10.0397 -0.3160 -0.3160 1.4249 1.4249 3.1467 3.1467 3.9381 3.9381 4.5252 4.5252 5.6237 5.6237 5.8164 5.8164 6.4053 6.4053 7.5303 7.5303 7.9422 7.9422 8.5530 8.5530 9.0380 9.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0372 0.1002 ( 4370 PWs) bands (ev): -28.3953 -28.3953 -28.3761 -28.3761 -11.2900 -11.2900 -11.2099 -11.2099 -10.2047 -10.2047 -10.1336 -10.1336 -10.0831 -10.0831 -10.0447 -10.0447 -0.7296 -0.7296 1.4688 1.4688 3.4747 3.4747 4.2512 4.2512 5.3491 5.3491 5.6046 5.6046 5.9909 5.9909 6.0876 6.0876 7.1745 7.1745 7.9121 7.9121 8.2267 8.2267 8.5867 8.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6870 0.6870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0372 0.3978 ( 4356 PWs) bands (ev): -28.3911 -28.3911 -28.3795 -28.3795 -11.2790 -11.2790 -11.2310 -11.2310 -10.1955 -10.1955 -10.1335 -10.1335 -10.0924 -10.0924 -10.0692 -10.0692 -0.2081 -0.2081 1.3223 1.3223 2.7976 2.7976 4.1925 4.1925 4.9734 4.9734 5.4385 5.4385 5.9095 5.9095 6.3850 6.3850 7.3707 7.3707 7.7731 7.7731 8.5533 8.5533 8.9376 8.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0372 0.6954 ( 4369 PWs) bands (ev): -28.3864 -28.3864 -28.3829 -28.3829 -11.2682 -11.2682 -11.2567 -11.2567 -10.1973 -10.1973 -10.1534 -10.1534 -10.1089 -10.1089 -10.0601 -10.0601 0.7138 0.7138 1.2531 1.2531 2.0836 2.0836 3.5071 3.5071 4.5312 4.5312 5.4939 5.4939 5.8102 5.8102 6.3388 6.3388 7.4377 7.4377 7.8693 7.8693 8.6411 8.6411 8.9937 8.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0372-0.4949 ( 4365 PWs) bands (ev): -28.3912 -28.3912 -28.3781 -28.3781 -11.2862 -11.2862 -11.2376 -11.2376 -10.2004 -10.2004 -10.1654 -10.1654 -10.1125 -10.1125 -10.0356 -10.0356 0.1933 0.1933 1.8132 1.8132 2.3331 2.3331 3.2129 3.2129 5.0152 5.0152 5.1454 5.1454 5.6275 5.6275 6.1203 6.1203 7.3689 7.3689 8.0439 8.0439 8.5940 8.5940 9.3236 9.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0372-0.1974 ( 4371 PWs) bands (ev): -28.3952 -28.3952 -28.3754 -28.3754 -11.2941 -11.2941 -11.2140 -11.2140 -10.2080 -10.2080 -10.1502 -10.1502 -10.0947 -10.0947 -10.0281 -10.0281 -0.5928 -0.5928 1.8738 1.8738 3.3606 3.3606 3.6162 3.6162 4.5620 4.5620 5.5440 5.5440 5.7003 5.7003 6.2414 6.2414 7.5827 7.5827 8.2191 8.2191 8.6988 8.6988 8.8024 8.8024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2394 0.3176 ( 4356 PWs) bands (ev): -28.3922 -28.3922 -28.3784 -28.3784 -11.2823 -11.2823 -11.2294 -11.2294 -10.1983 -10.1983 -10.1513 -10.1513 -10.0925 -10.0925 -10.0458 -10.0458 -0.2026 -0.2026 1.2668 1.2668 3.0986 3.0986 3.9737 3.9737 4.5979 4.5979 5.5952 5.5952 5.8239 5.8239 6.5116 6.5116 7.5033 7.5033 7.9689 7.9689 8.4455 8.4455 9.0088 9.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2394 0.6152 ( 4373 PWs) bands (ev): -28.3869 -28.3869 -28.3824 -28.3824 -11.2703 -11.2703 -11.2534 -11.2534 -10.1919 -10.1919 -10.1577 -10.1577 -10.0992 -10.0992 -10.0704 -10.0704 0.5789 0.5789 1.2999 1.2999 2.3343 2.3343 2.9863 2.9863 5.4665 5.4665 5.5112 5.5112 5.8288 5.8288 6.1031 6.1031 7.4072 7.4072 7.5567 7.5567 8.3689 8.3689 8.6626 8.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2394 0.9128 ( 4376 PWs) bands (ev): -28.3881 -28.3881 -28.3812 -28.3812 -11.2745 -11.2745 -11.2496 -11.2496 -10.1935 -10.1935 -10.1621 -10.1621 -10.1036 -10.1036 -10.0588 -10.0588 0.5295 0.5295 1.3681 1.3681 2.2658 2.2658 3.1005 3.1005 5.2256 5.2256 5.6303 5.6303 5.6879 5.6879 6.2475 6.2475 7.2933 7.2933 7.6548 7.6548 8.3372 8.3372 8.9689 8.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2394-0.2775 ( 4352 PWs) bands (ev): -28.3929 -28.3929 -28.3776 -28.3776 -11.2855 -11.2855 -11.2270 -11.2270 -10.2023 -10.2023 -10.1571 -10.1571 -10.0918 -10.0918 -10.0346 -10.0346 -0.2623 -0.2623 1.4211 1.4211 2.9661 2.9661 4.0787 4.0787 4.4437 4.4437 5.5190 5.5190 5.9224 5.9224 6.4897 6.4897 7.5357 7.5357 8.1276 8.1276 8.4868 8.4868 9.0245 9.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2394 0.0200 ( 4357 PWs) bands (ev): -28.3947 -28.3947 -28.3767 -28.3767 -11.2878 -11.2878 -11.2173 -11.2173 -10.2054 -10.2054 -10.1529 -10.1529 -10.0793 -10.0793 -10.0289 -10.0289 -0.5499 -0.5499 1.3961 1.3961 3.0132 3.0132 4.8007 4.8007 4.8771 4.8771 5.4410 5.4410 6.0702 6.0702 6.0861 6.0861 7.4425 7.4425 8.1464 8.1464 8.4257 8.4257 8.8041 8.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4416 0.5350 ( 4374 PWs) bands (ev): -28.3881 -28.3881 -28.3812 -28.3812 -11.2748 -11.2748 -11.2514 -11.2514 -10.2019 -10.2019 -10.1618 -10.1618 -10.1075 -10.1075 -10.0461 -10.0461 0.7238 0.7238 1.3090 1.3090 1.9362 1.9362 3.5613 3.5613 4.5334 4.5334 5.5535 5.5535 5.9488 5.9488 6.2276 6.2276 7.3691 7.3691 7.9146 7.9146 8.4853 8.4853 9.0828 9.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4416 0.8326 ( 4377 PWs) bands (ev): -28.3871 -28.3871 -28.3822 -28.3822 -11.2713 -11.2713 -11.2520 -11.2520 -10.1901 -10.1901 -10.1588 -10.1588 -10.0986 -10.0986 -10.0719 -10.0719 0.5236 0.5236 1.3457 1.3457 2.3796 2.3796 3.0282 3.0282 5.2351 5.2351 5.5785 5.5785 5.7634 5.7634 6.1092 6.1092 7.3820 7.3820 7.5904 7.5904 8.5711 8.5711 8.8346 8.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4416 1.1302 ( 4358 PWs) bands (ev): -28.3898 -28.3898 -28.3808 -28.3808 -11.2735 -11.2735 -11.2400 -11.2400 -10.1973 -10.1973 -10.1431 -10.1431 -10.0949 -10.0949 -10.0563 -10.0563 0.0774 0.0774 1.0107 1.0107 2.7495 2.7495 4.1651 4.1651 4.8988 4.8988 5.1991 5.1991 6.0187 6.0187 6.9025 6.9025 7.5837 7.5837 8.0039 8.0039 8.1416 8.1416 8.6520 8.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4416-0.0601 ( 4352 PWs) bands (ev): -28.3916 -28.3916 -28.3797 -28.3797 -11.2771 -11.2771 -11.2337 -11.2337 -10.2002 -10.2002 -10.1643 -10.1643 -10.0704 -10.0704 -10.0366 -10.0366 -0.1093 -0.1093 1.0407 1.0407 2.5158 2.5158 4.3280 4.3280 5.3662 5.3662 5.6916 5.6916 6.5440 6.5440 6.5729 6.5729 7.3286 7.3286 7.9868 7.9868 8.4036 8.4036 8.7433 8.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4416 0.2374 ( 4351 PWs) bands (ev): -28.3907 -28.3907 -28.3798 -28.3798 -11.2789 -11.2789 -11.2394 -11.2394 -10.2071 -10.2071 -10.1664 -10.1664 -10.0846 -10.0846 -10.0298 -10.0298 0.1143 0.1143 1.2940 1.2940 2.3260 2.3260 3.9080 3.9080 4.9526 4.9526 5.1145 5.1145 6.3982 6.3982 6.8431 6.8431 7.7236 7.7236 8.2214 8.2214 8.3153 8.3153 9.0047 9.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3672-0.3346 ( 4362 PWs) bands (ev): -28.3904 -28.3904 -28.3789 -28.3789 -11.2834 -11.2834 -11.2391 -11.2391 -10.1934 -10.1934 -10.1632 -10.1632 -10.1111 -10.1111 -10.0485 -10.0485 0.1879 0.1879 1.7324 1.7324 2.6362 2.6362 3.0036 3.0036 4.9713 4.9713 5.2711 5.2711 5.5680 5.5680 6.0227 6.0227 7.4268 7.4268 7.9067 7.9067 8.6190 8.6190 9.5137 9.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3672-0.0370 ( 4353 PWs) bands (ev): -28.3913 -28.3913 -28.3793 -28.3793 -11.2806 -11.2806 -11.2292 -11.2292 -10.1973 -10.1973 -10.1329 -10.1329 -10.0895 -10.0895 -10.0706 -10.0706 -0.2696 -0.2696 1.5484 1.5484 2.5140 2.5140 4.3477 4.3477 4.9987 4.9987 5.3805 5.3805 6.0290 6.0290 6.3172 6.3172 7.2407 7.2407 7.8681 7.8681 8.5089 8.5089 9.0854 9.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3672 0.2606 ( 4339 PWs) bands (ev): -28.3900 -28.3900 -28.3813 -28.3813 -11.2735 -11.2735 -11.2357 -11.2357 -10.2029 -10.2029 -10.1401 -10.1401 -10.0785 -10.0785 -10.0524 -10.0524 -0.1128 -0.1128 1.1105 1.1105 2.2637 2.2637 4.5627 4.5627 5.2795 5.2795 6.0384 6.0384 6.5515 6.5515 6.9116 6.9116 7.5098 7.5098 7.8714 7.8714 8.0853 8.0853 8.1680 8.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3672-0.9297 ( 4353 PWs) bands (ev): -28.3875 -28.3875 -28.3829 -28.3829 -11.2690 -11.2690 -11.2517 -11.2517 -10.2113 -10.2113 -10.1609 -10.1609 -10.0837 -10.0837 -10.0351 -10.0351 0.4415 0.4415 1.1854 1.1854 1.9403 1.9403 3.9833 3.9833 4.4577 4.4577 5.5864 5.5864 6.5987 6.5987 7.2871 7.2871 7.6850 7.6850 8.2007 8.2007 8.4466 8.4466 8.8177 8.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3672-0.6322 ( 4363 PWs) bands (ev): -28.3884 -28.3884 -28.3808 -28.3808 -11.2765 -11.2765 -11.2525 -11.2525 -10.2142 -10.2142 -10.1561 -10.1561 -10.1160 -10.1160 -10.0304 -10.0304 1.0168 1.0168 1.3229 1.3229 1.6072 1.6072 3.9200 3.9200 4.1683 4.1683 5.0373 5.0373 5.9699 5.9699 6.1897 6.1897 7.7072 7.7072 8.6384 8.6384 8.8866 8.8866 9.0194 9.0194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650-0.1172 ( 4373 PWs) bands (ev): -28.3945 -28.3945 -28.3761 -28.3761 -11.2917 -11.2917 -11.2147 -11.2147 -10.2024 -10.2024 -10.1448 -10.1448 -10.0885 -10.0885 -10.0481 -10.0481 -0.5949 -0.5949 2.0521 2.0521 2.6541 2.6541 4.1205 4.1205 5.0958 5.0958 5.2493 5.2493 5.9159 5.9159 6.0321 6.0321 7.4634 7.4634 7.8154 7.8154 8.4987 8.4987 8.9023 8.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650 0.1804 ( 4371 PWs) bands (ev): -28.3931 -28.3931 -28.3783 -28.3783 -11.2837 -11.2837 -11.2187 -11.2187 -10.2034 -10.2034 -10.1166 -10.1166 -10.0907 -10.0907 -10.0602 -10.0602 -0.5506 -0.5506 1.5534 1.5534 2.4131 2.4131 5.1530 5.1530 5.2542 5.2542 5.8972 5.8972 6.2287 6.2287 6.5029 6.5029 7.3789 7.3789 7.4686 7.4686 7.7598 7.7598 8.2922 8.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650 0.4780 ( 4356 PWs) bands (ev): -28.3880 -28.3880 -28.3825 -28.3825 -11.2716 -11.2716 -11.2440 -11.2440 -10.2054 -10.2054 -10.1367 -10.1367 -10.0958 -10.0958 -10.0547 -10.0547 0.0964 0.0964 1.4989 1.4989 1.9601 1.9601 4.2777 4.2777 4.7361 4.7361 5.4008 5.4008 6.3038 6.3038 6.9051 6.9051 7.6586 7.6586 7.8991 7.8991 8.5637 8.5637 8.9107 8.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650-0.7123 ( 4365 PWs) bands (ev): -28.3876 -28.3876 -28.3816 -28.3816 -11.2730 -11.2730 -11.2552 -11.2552 -10.2121 -10.2121 -10.1476 -10.1476 -10.1221 -10.1221 -10.0364 -10.0364 1.0704 1.0704 1.1505 1.1505 1.7717 1.7717 3.9301 3.9301 4.1282 4.1282 4.9690 4.9690 5.8685 5.8685 6.3604 6.3604 7.7014 7.7014 8.4856 8.4856 8.9316 8.9316 9.2026 9.2026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650-0.4148 ( 4366 PWs) bands (ev): -28.3921 -28.3921 -28.3772 -28.3772 -11.2897 -11.2897 -11.2331 -11.2331 -10.2044 -10.2044 -10.1571 -10.1571 -10.1208 -10.1208 -10.0305 -10.0305 0.0448 0.0448 2.1538 2.1538 2.4067 2.4067 3.0141 3.0141 4.7894 4.7894 5.4650 5.4650 5.6001 5.6001 5.7431 5.7431 7.2669 7.2669 8.3840 8.3840 8.6430 8.6430 9.7680 9.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0744-0.2005 ( 4356 PWs) bands (ev): -28.3919 -28.3919 -28.3795 -28.3795 -11.2749 -11.2749 -11.2285 -11.2285 -10.1902 -10.1902 -10.1241 -10.1241 -10.0965 -10.0965 -10.0633 -10.0633 -0.2345 -0.2345 0.7337 0.7337 3.8549 3.8549 4.0561 4.0561 5.2474 5.2474 5.3183 5.3183 6.4468 6.4468 6.4845 6.4845 7.1773 7.1773 7.2929 7.2929 8.6473 8.6473 8.9288 8.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6416 0.6416 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0744 0.0971 ( 4361 PWs) bands (ev): -28.3913 -28.3913 -28.3793 -28.3793 -11.2787 -11.2787 -11.2335 -11.2335 -10.1962 -10.1962 -10.1483 -10.1483 -10.0935 -10.0935 -10.0516 -10.0516 -0.0928 -0.0928 1.1218 1.1218 3.0549 3.0549 4.0045 4.0045 4.6951 4.6951 5.5199 5.5199 5.8230 5.8230 6.6530 6.6530 7.4801 7.4801 8.0355 8.0355 8.3099 8.3099 8.8460 8.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0744 0.3947 ( 4359 PWs) bands (ev): -28.3903 -28.3903 -28.3790 -28.3790 -11.2832 -11.2832 -11.2436 -11.2436 -10.2041 -10.2041 -10.1726 -10.1726 -10.1061 -10.1061 -10.0308 -10.0308 0.4956 0.4956 1.6104 1.6104 1.8674 1.8674 3.6759 3.6759 4.5052 4.5052 5.3724 5.3724 5.9688 5.9688 6.2446 6.2446 7.1409 7.1409 8.0903 8.0903 8.7619 8.7619 9.0001 9.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9629 0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278 0.0169 ( 4365 PWs) bands (ev): -28.3904 -28.3904 -28.3802 -28.3802 -11.2760 -11.2760 -11.2349 -11.2349 -10.1948 -10.1948 -10.1321 -10.1321 -10.0965 -10.0965 -10.0681 -10.0681 -0.0982 -0.0982 1.1570 1.1570 2.8537 2.8537 4.1581 4.1581 4.9885 4.9885 5.3793 5.3793 5.8497 5.8497 6.5695 6.5695 7.4499 7.4499 7.8187 7.8187 8.4845 8.4845 8.7078 8.7078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278 0.3145 ( 4379 PWs) bands (ev): -28.3894 -28.3894 -28.3799 -28.3799 -11.2794 -11.2794 -11.2440 -11.2440 -10.1925 -10.1925 -10.1645 -10.1645 -10.1065 -10.1065 -10.0535 -10.0535 0.3419 0.3419 1.5524 1.5524 2.4335 2.4335 3.0715 3.0715 5.2642 5.2642 5.3546 5.3546 5.4884 5.4884 6.2511 6.2511 7.2609 7.2609 7.7438 7.7438 8.8751 8.8751 9.0381 9.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278 0.6121 ( 4363 PWs) bands (ev): -28.3890 -28.3890 -28.3802 -28.3802 -11.2787 -11.2787 -11.2496 -11.2496 -10.2093 -10.2093 -10.1652 -10.1652 -10.1093 -10.1093 -10.0317 -10.0317 0.8164 0.8164 1.3915 1.3915 1.7052 1.7052 3.9190 3.9190 4.1811 4.1811 5.3810 5.3810 5.9808 5.9808 6.0548 6.0548 7.5693 7.5693 8.2152 8.2152 8.8065 8.8065 9.0185 9.0185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278-0.5783 ( 4357 PWs) bands (ev): -28.3899 -28.3899 -28.3806 -28.3806 -11.2760 -11.2760 -11.2430 -11.2430 -10.2076 -10.2076 -10.1651 -10.1651 -10.0844 -10.0844 -10.0319 -10.0319 0.2205 0.2205 1.2202 1.2202 2.2400 2.2400 3.9113 3.9113 4.8235 4.8235 5.2427 5.2427 6.4755 6.4755 6.9887 6.9887 7.7261 7.7261 8.1465 8.1465 8.3137 8.3137 8.9636 8.9636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278-0.2807 ( 4354 PWs) bands (ev): -28.3907 -28.3907 -28.3806 -28.3806 -11.2735 -11.2735 -11.2352 -11.2352 -10.1982 -10.1982 -10.1483 -10.1483 -10.0764 -10.0764 -10.0507 -10.0507 -0.0720 -0.0720 0.8670 0.8670 2.6634 2.6634 4.5650 4.5650 5.3193 5.3193 5.5012 5.5012 6.6657 6.6657 6.7032 6.7032 7.2982 7.2982 7.6746 7.6746 8.4449 8.4449 8.6853 8.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3300 0.2343 ( 4370 PWs) bands (ev): -28.3866 -28.3866 -28.3826 -28.3826 -11.2702 -11.2702 -11.2525 -11.2525 -10.1867 -10.1867 -10.1579 -10.1579 -10.0945 -10.0945 -10.0819 -10.0819 0.4702 0.4702 1.3960 1.3960 2.3972 2.3972 3.4200 3.4200 4.5886 4.5886 5.1758 5.1758 5.8109 5.8109 6.2265 6.2265 7.5083 7.5083 7.8098 7.8098 8.8360 8.8360 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3300 0.5319 ( 4360 PWs) bands (ev): -28.3861 -28.3861 -28.3831 -28.3831 -11.2668 -11.2668 -11.2589 -11.2589 -10.2020 -10.2020 -10.1460 -10.1460 -10.1182 -10.1182 -10.0540 -10.0540 0.8080 0.8080 1.2080 1.2080 2.0396 2.0396 3.8306 3.8306 4.1793 4.1793 5.1688 5.1688 5.7556 5.7556 6.4150 6.4150 7.6561 7.6561 8.0876 8.0876 8.8826 8.8826 9.1040 9.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3300 0.8295 ( 4341 PWs) bands (ev): -28.3868 -28.3868 -28.3836 -28.3836 -11.2671 -11.2671 -11.2550 -11.2550 -10.2136 -10.2136 -10.1637 -10.1637 -10.0819 -10.0819 -10.0317 -10.0317 0.5529 0.5529 1.1919 1.1919 1.8057 1.8057 3.9701 3.9701 4.2983 4.2983 5.7412 5.7412 6.6415 6.6415 7.3341 7.3341 7.7049 7.7049 8.3397 8.3397 8.5223 8.5223 8.9387 8.9387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3300-0.3609 ( 4339 PWs) bands (ev): -28.3877 -28.3877 -28.3835 -28.3835 -11.2679 -11.2679 -11.2493 -11.2493 -10.2074 -10.2074 -10.1729 -10.1729 -10.0574 -10.0574 -10.0352 -10.0352 0.3415 0.3415 1.0473 1.0473 1.7972 1.7972 3.8605 3.8605 5.3218 5.3218 6.0963 6.0963 7.3005 7.3005 7.3236 7.3236 8.0171 8.0171 8.1607 8.1607 8.3031 8.3031 8.4857 8.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3300-0.0633 ( 4353 PWs) bands (ev): -28.3876 -28.3876 -28.3829 -28.3829 -11.2699 -11.2699 -11.2472 -11.2472 -10.2069 -10.2069 -10.1439 -10.1439 -10.0920 -10.0920 -10.0495 -10.0495 0.2027 0.2027 1.3544 1.3544 1.9993 1.9993 4.2076 4.2076 4.6360 4.6360 5.4336 5.4336 6.3936 6.3936 7.0444 7.0444 7.8169 7.8169 7.8393 7.8393 8.5682 8.5682 8.7408 8.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1852 ev ! total energy = -160.68867942 Ry Harris-Foulkes estimate = -160.68867942 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -32.87033842 Ry hartree contribution = 26.40249112 Ry xc contribution = -46.91512322 Ry ewald contribution = -107.30565747 Ry smearing contrib. (-TS) = -0.00005144 Ry convergence has been achieved in 10 iterations Writing output data file SrAl2.save init_run : 2.60s CPU 2.70s WALL ( 1 calls) electrons : 65.50s CPU 66.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.30s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.32s CPU 54.21s WALL ( 11 calls) sum_band : 10.96s CPU 11.08s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.19s CPU 1.20s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 1173 calls) cegterg : 49.33s CPU 50.03s WALL ( 561 calls) Called by sum_band: sum_band:bec : 3.51s CPU 3.42s WALL ( 561 calls) addusdens : 0.76s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 35.83s CPU 36.39s WALL ( 2463 calls) s_psi : 2.52s CPU 2.53s WALL ( 2463 calls) g_psi : 0.08s CPU 0.06s WALL ( 1851 calls) cdiaghg : 9.51s CPU 9.46s WALL ( 2361 calls) cegterg:over : 1.10s CPU 1.07s WALL ( 1851 calls) cegterg:upda : 1.04s CPU 1.06s WALL ( 1851 calls) cegterg:last : 0.26s CPU 0.32s WALL ( 561 calls) cdiaghg:chol : 0.62s CPU 0.57s WALL ( 2361 calls) cdiaghg:inve : 0.24s CPU 0.27s WALL ( 2361 calls) cdiaghg:para : 0.62s CPU 0.56s WALL ( 4722 calls) Called by h_psi: h_psi:vloc : 30.18s CPU 30.90s WALL ( 2463 calls) h_psi:vnl : 5.56s CPU 5.42s WALL ( 2463 calls) add_vuspsi : 3.10s CPU 2.94s WALL ( 2463 calls) General routines calbec : 3.24s CPU 3.23s WALL ( 3024 calls) fft : 0.13s CPU 0.11s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 33.49s CPU 34.33s WALL ( 298908 calls) interpolate : 0.07s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 13.57s CPU 14.17s WALL ( 299331 calls) PWSCF : 1m11.53s CPU 1m14.50s WALL This run was terminated on: 18:31:20 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=