Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 82 48 13 2818 1242 193 Max 83 49 14 2821 1258 198 Sum 2963 1729 499 101469 44983 7043 bravais-lattice index = 14 lattice parameter (alat) = 10.7933 a.u. unit-cell volume = 1031.2999 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.793342 celldm(2)= 1.000000 celldm(3)= 0.828228 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.138939 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.138939 0.990301 0.000000 ) a(3) = ( 0.000000 0.000000 0.828228 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.140300 -0.000000 ) b(2) = ( 0.000000 1.009794 -0.000000 ) b(3) = ( 0.000000 0.000000 1.207397 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4141140 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 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 0.2414794), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4829588), wk = 0.0250000 k( 4) = ( 0.0000000 0.2524485 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2524485 0.2414794), wk = 0.0500000 k( 6) = ( 0.0000000 0.2524485 0.4829588), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5048970 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5048970 0.2414794), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5048970 0.4829588), wk = 0.0250000 k( 10) = ( 0.2500000 0.0350750 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0350750 0.2414794), wk = 0.0500000 k( 12) = ( 0.2500000 0.0350750 0.4829588), wk = 0.0500000 k( 13) = ( 0.2500000 0.2875235 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2875235 0.2414794), wk = 0.0500000 k( 15) = ( 0.2500000 0.2875235 0.4829588), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4698220 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4698220 0.2414794), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4698220 0.4829588), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2173735 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2173735 0.2414794), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2173735 0.4829588), wk = 0.0500000 k( 22) = ( -0.5000000 -0.0701500 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.0701500 0.2414794), wk = 0.0250000 k( 24) = ( -0.5000000 -0.0701500 0.4829588), wk = 0.0250000 k( 25) = ( -0.5000000 0.1822985 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.1822985 0.2414794), wk = 0.0500000 k( 27) = ( -0.5000000 0.1822985 0.4829588), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5750470 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5750470 0.2414794), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5750470 0.4829588), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 101469 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 44983 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 342, 76) NL pseudopotentials 0.65 Mb ( 171, 248) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2821) G-vector shells 0.01 Mb ( 1447) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 342, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 17.6 secs total energy = -304.87525576 Ry Harris-Foulkes estimate = -307.07923647 Ry estimated scf accuracy < 3.13335506 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 3.1 total cpu time spent up to now is 28.3 secs total energy = -305.74271715 Ry Harris-Foulkes estimate = -306.92924260 Ry estimated scf accuracy < 2.36643377 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.4 secs total energy = -305.71695126 Ry Harris-Foulkes estimate = -305.93408971 Ry estimated scf accuracy < 0.32916751 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 4.7 total cpu time spent up to now is 47.1 secs total energy = -306.22701869 Ry Harris-Foulkes estimate = -306.48388604 Ry estimated scf accuracy < 0.85598347 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.2 secs total energy = -306.12077552 Ry Harris-Foulkes estimate = -306.24707221 Ry estimated scf accuracy < 0.36792282 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -306.21800317 Ry Harris-Foulkes estimate = -306.21783306 Ry estimated scf accuracy < 0.00258305 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.04E-06, avg # of iterations = 13.7 total cpu time spent up to now is 77.0 secs total energy = -306.22132214 Ry Harris-Foulkes estimate = -306.22122078 Ry estimated scf accuracy < 0.00210107 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 4.8 total cpu time spent up to now is 85.2 secs total energy = -306.22057157 Ry Harris-Foulkes estimate = -306.22134516 Ry estimated scf accuracy < 0.00237408 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 2.2 total cpu time spent up to now is 91.9 secs total energy = -306.22031596 Ry Harris-Foulkes estimate = -306.22066109 Ry estimated scf accuracy < 0.00083524 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.8 total cpu time spent up to now is 103.0 secs total energy = -306.22060552 Ry Harris-Foulkes estimate = -306.22061319 Ry estimated scf accuracy < 0.00001863 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 113.0 secs total energy = -306.22061317 Ry Harris-Foulkes estimate = -306.22061339 Ry estimated scf accuracy < 0.00000410 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 1.8 total cpu time spent up to now is 120.3 secs total energy = -306.22061224 Ry Harris-Foulkes estimate = -306.22061330 Ry estimated scf accuracy < 0.00000362 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 1.4 total cpu time spent up to now is 127.2 secs total energy = -306.22061230 Ry Harris-Foulkes estimate = -306.22061237 Ry estimated scf accuracy < 0.00000182 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.2 total cpu time spent up to now is 134.6 secs total energy = -306.22061215 Ry Harris-Foulkes estimate = -306.22061238 Ry estimated scf accuracy < 0.00000165 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 141.4 secs total energy = -306.22061157 Ry Harris-Foulkes estimate = -306.22061220 Ry estimated scf accuracy < 0.00000112 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 151.3 secs total energy = -306.22061198 Ry Harris-Foulkes estimate = -306.22061196 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 161.7 secs total energy = -306.22061196 Ry Harris-Foulkes estimate = -306.22061201 Ry estimated scf accuracy < 0.00000026 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 167.7 secs total energy = -306.22061187 Ry Harris-Foulkes estimate = -306.22061196 Ry estimated scf accuracy < 0.00000015 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 178.5 secs total energy = -306.22061193 Ry Harris-Foulkes estimate = -306.22061195 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 1.0 total cpu time spent up to now is 185.3 secs total energy = -306.22061192 Ry Harris-Foulkes estimate = -306.22061193 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 196.2 secs total energy = -306.22061193 Ry Harris-Foulkes estimate = -306.22061194 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 1.0 total cpu time spent up to now is 202.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5633 PWs) bands (ev): -17.0399 -17.0399 -15.9925 -15.9925 -15.5137 -15.5137 -15.4590 -15.4590 -15.0163 -15.0163 -14.8537 -14.8537 -14.8316 -14.8316 -14.8114 -14.8114 -5.8312 -5.8312 -5.6231 -5.6231 -4.6225 -4.6225 -3.0812 -3.0812 -2.9481 -2.9481 -2.7434 -2.7434 -2.6113 -2.6113 -2.3441 -2.3441 -0.7387 -0.7387 -0.6624 -0.6624 -0.2373 -0.2373 -0.1985 -0.1985 0.0148 0.0148 0.1338 0.1338 0.2052 0.2052 0.9509 0.9509 0.9938 0.9938 1.0100 1.0100 1.3382 1.3382 1.3792 1.3792 1.6069 1.6069 1.9770 1.9770 2.0570 2.0570 2.6223 2.6223 8.2328 8.2328 11.7572 11.7572 11.7863 11.7863 11.8096 11.8096 11.9692 11.9692 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2415 ( 5607 PWs) bands (ev): -16.9349 -16.9349 -15.9091 -15.9071 -15.8041 -15.8021 -15.3486 -15.3451 -15.0016 -15.0005 -14.8920 -14.8916 -14.8539 -14.8498 -14.8276 -14.8265 -6.0076 -6.0070 -5.0647 -5.0631 -4.9029 -4.8984 -3.2437 -3.2358 -3.1062 -3.1033 -2.6593 -2.6561 -2.4157 -2.4133 -2.2557 -2.2545 -0.8177 -0.8111 -0.7163 -0.7106 -0.3981 -0.3897 -0.2262 -0.2233 0.1409 0.1494 0.2252 0.2313 0.5040 0.5104 0.7163 0.7163 0.8589 0.8737 1.0230 1.0360 1.3442 1.3458 1.3743 1.3763 1.5711 1.5751 2.0380 2.0401 2.0800 2.0814 2.5230 2.5281 8.7459 8.7460 11.6933 11.6996 11.7881 11.8012 11.9819 11.9851 12.0794 12.0847 12.1532 12.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.4830 ( 5622 PWs) bands (ev): -16.6419 -16.6417 -16.2278 -16.2272 -15.6889 -15.6859 -15.4390 -15.4375 -14.9636 -14.9626 -14.9314 -14.9282 -14.8887 -14.8834 -14.8661 -14.8656 -5.8632 -5.8612 -5.4306 -5.4262 -4.2314 -4.2312 -3.5179 -3.5149 -3.2692 -3.2618 -3.0289 -3.0245 -2.0277 -2.0268 -1.9831 -1.9806 -0.8452 -0.8345 -0.7904 -0.7799 -0.5447 -0.5399 -0.2756 -0.2710 0.2022 0.2037 0.3921 0.4003 0.4720 0.4762 0.5770 0.5883 0.8850 0.8900 1.0971 1.1017 1.2164 1.2202 1.3520 1.3564 1.7469 1.7552 2.0897 2.0922 2.1194 2.1214 2.2475 2.2532 9.9279 9.9284 11.1048 11.1078 11.8589 11.8720 11.9638 11.9689 12.1808 12.1818 12.4840 12.4869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2524-0.0000 ( 5610 PWs) bands (ev): -16.9449 -16.9448 -16.2327 -16.2323 -15.4823 -15.4820 -15.3857 -15.3833 -14.9670 -14.9640 -14.8611 -14.8583 -14.8267 -14.8256 -14.8179 -14.8151 -5.9444 -5.9436 -5.7031 -5.7029 -4.3156 -4.3144 -3.1401 -3.1372 -2.9375 -2.9332 -2.7851 -2.7813 -2.6399 -2.6366 -2.3939 -2.3912 -0.7260 -0.7253 -0.5219 -0.5191 -0.3796 -0.3779 -0.1058 -0.1036 0.1101 0.1132 0.1790 0.1841 0.3686 0.3695 0.6583 0.6652 0.9452 0.9592 1.0012 1.0157 1.3112 1.3161 1.4605 1.4670 1.6796 1.6850 1.9040 1.9069 2.0000 2.0081 2.4695 2.4711 8.7590 8.7591 11.1702 11.1724 11.5639 11.5730 11.7597 11.7640 11.9787 11.9886 12.2504 12.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2524 0.2415 ( 5607 PWs) bands (ev): -16.8468 -16.8466 -16.1855 -16.1846 -15.6431 -15.6416 -15.3646 -15.3612 -14.9611 -14.9584 -14.8968 -14.8950 -14.8481 -14.8439 -14.8273 -14.8238 -5.9792 -5.9781 -5.4412 -5.4402 -4.4213 -4.4183 -3.3948 -3.3882 -2.9835 -2.9795 -2.7565 -2.7525 -2.4323 -2.4300 -2.2834 -2.2818 -0.8065 -0.8023 -0.7255 -0.7241 -0.2416 -0.2409 -0.2173 -0.2140 0.1596 0.1640 0.2338 0.2357 0.3855 0.3927 0.6932 0.6970 0.9161 0.9230 1.0225 1.0290 1.3650 1.3731 1.4392 1.4427 1.6291 1.6336 1.9591 1.9623 2.0298 2.0371 2.3888 2.3945 9.1927 9.1930 11.2944 11.2970 11.7538 11.7620 11.7875 11.7939 11.9611 11.9657 12.3096 12.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2524 0.4830 ( 5604 PWs) bands (ev): -16.5807 -16.5802 -16.2598 -16.2587 -15.7111 -15.7088 -15.4995 -15.4980 -14.9600 -14.9583 -14.9224 -14.9206 -14.8716 -14.8708 -14.8490 -14.8456 -5.7840 -5.7824 -5.4518 -5.4486 -4.2091 -4.2060 -3.7403 -3.7355 -3.0711 -3.0680 -2.9508 -2.9482 -2.1525 -2.1510 -2.0397 -2.0389 -0.9074 -0.9054 -0.8490 -0.8453 -0.4243 -0.4208 -0.2768 -0.2747 0.1510 0.1527 0.3293 0.3319 0.5961 0.6050 0.7370 0.7469 0.8501 0.8530 0.9962 1.0011 1.3815 1.3855 1.4733 1.4763 1.7254 1.7344 2.0199 2.0228 2.0586 2.0620 2.1485 2.1558 10.2123 10.2131 11.1874 11.1906 11.6999 11.7055 11.9159 11.9195 12.1373 12.1464 12.3839 12.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5049 0.0000 ( 5636 PWs) bands (ev): -16.7650 -16.7650 -16.5117 -16.5117 -15.4733 -15.4733 -15.3350 -15.3350 -14.8960 -14.8960 -14.8943 -14.8943 -14.8251 -14.8251 -14.8054 -14.8054 -6.0714 -6.0714 -5.7128 -5.7128 -4.0474 -4.0474 -3.1579 -3.1579 -2.9862 -2.9862 -2.8248 -2.8248 -2.6575 -2.6575 -2.4302 -2.4302 -0.6107 -0.6107 -0.4489 -0.4489 -0.2635 -0.2635 -0.2321 -0.2321 0.1193 0.1193 0.1932 0.1932 0.4335 0.4335 0.5051 0.5051 0.9064 0.9064 1.0768 1.0768 1.3050 1.3050 1.5714 1.5714 1.7492 1.7492 1.7857 1.7857 2.0955 2.0955 2.1512 2.1512 9.7823 9.7823 10.1717 10.1717 11.4551 11.4551 11.6016 11.6016 11.9527 11.9527 12.2757 12.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5049 0.2415 ( 5610 PWs) bands (ev): -16.6820 -16.6815 -16.4426 -16.4424 -15.5671 -15.5663 -15.3871 -15.3840 -14.9393 -14.9374 -14.8942 -14.8915 -14.8322 -14.8302 -14.8254 -14.8242 -5.9314 -5.9295 -5.6358 -5.6351 -4.0983 -4.0952 -3.5186 -3.5140 -2.8990 -2.8954 -2.8849 -2.8820 -2.4272 -2.4264 -2.3257 -2.3253 -0.7566 -0.7549 -0.6953 -0.6942 -0.1696 -0.1660 -0.1528 -0.1457 -0.0507 -0.0500 0.1749 0.1761 0.5741 0.5808 0.5862 0.5901 0.9737 0.9760 1.0489 1.0505 1.3737 1.3806 1.5476 1.5510 1.7600 1.7615 1.8270 1.8272 2.0584 2.0656 2.1182 2.1255 10.1051 10.1070 10.4147 10.4160 11.6716 11.6744 11.6933 11.6941 11.9443 11.9460 12.4185 12.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5049 0.4830 ( 5610 PWs) bands (ev): -16.4765 -16.4757 -16.3420 -16.3414 -15.7045 -15.7036 -15.5760 -15.5738 -14.9604 -14.9601 -14.9175 -14.9161 -14.8456 -14.8421 -14.8398 -14.8357 -5.6511 -5.6491 -5.5331 -5.5319 -4.1215 -4.1208 -3.9353 -3.9309 -2.9258 -2.9216 -2.8833 -2.8815 -2.2704 -2.2689 -2.1302 -2.1294 -0.9651 -0.9645 -0.8824 -0.8813 -0.3194 -0.3115 -0.2701 -0.2596 0.1242 0.1267 0.2860 0.2875 0.6953 0.7019 0.7510 0.7531 0.9073 0.9089 0.9408 0.9431 1.5816 1.5877 1.6188 1.6205 1.7755 1.7761 1.8466 1.8505 1.9699 1.9784 2.0143 2.0218 10.8187 10.8200 10.9538 10.9574 11.6397 11.6443 11.7365 11.7411 12.1121 12.1157 12.2855 12.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0351-0.0000 ( 5610 PWs) bands (ev): -16.9449 -16.9448 -16.2327 -16.2323 -15.4823 -15.4820 -15.3857 -15.3833 -14.9670 -14.9640 -14.8611 -14.8583 -14.8267 -14.8256 -14.8179 -14.8151 -5.9444 -5.9436 -5.7031 -5.7029 -4.3156 -4.3144 -3.1401 -3.1372 -2.9375 -2.9332 -2.7851 -2.7813 -2.6399 -2.6366 -2.3939 -2.3912 -0.7260 -0.7253 -0.5219 -0.5191 -0.3796 -0.3779 -0.1058 -0.1036 0.1101 0.1132 0.1790 0.1841 0.3686 0.3695 0.6583 0.6652 0.9452 0.9592 1.0012 1.0157 1.3112 1.3161 1.4605 1.4670 1.6796 1.6850 1.9040 1.9069 2.0000 2.0081 2.4695 2.4711 8.7590 8.7591 11.1702 11.1724 11.5639 11.5730 11.7597 11.7640 11.9787 11.9886 12.2504 12.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0351 0.2415 ( 5607 PWs) bands (ev): -16.8468 -16.8466 -16.1855 -16.1846 -15.6431 -15.6416 -15.3646 -15.3612 -14.9611 -14.9584 -14.8968 -14.8950 -14.8481 -14.8439 -14.8273 -14.8238 -5.9792 -5.9781 -5.4412 -5.4402 -4.4213 -4.4183 -3.3948 -3.3882 -2.9835 -2.9795 -2.7565 -2.7525 -2.4323 -2.4300 -2.2834 -2.2818 -0.8065 -0.8023 -0.7255 -0.7241 -0.2416 -0.2409 -0.2173 -0.2140 0.1596 0.1640 0.2338 0.2357 0.3855 0.3927 0.6932 0.6970 0.9161 0.9230 1.0225 1.0290 1.3650 1.3731 1.4392 1.4427 1.6291 1.6336 1.9591 1.9623 2.0298 2.0371 2.3888 2.3945 9.1927 9.1930 11.2944 11.2970 11.7538 11.7620 11.7875 11.7939 11.9611 11.9657 12.3096 12.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0351 0.4830 ( 5604 PWs) bands (ev): -16.5807 -16.5802 -16.2598 -16.2587 -15.7111 -15.7088 -15.4995 -15.4980 -14.9600 -14.9583 -14.9224 -14.9206 -14.8716 -14.8708 -14.8490 -14.8456 -5.7840 -5.7824 -5.4518 -5.4486 -4.2091 -4.2060 -3.7403 -3.7355 -3.0711 -3.0680 -2.9508 -2.9482 -2.1525 -2.1510 -2.0397 -2.0389 -0.9074 -0.9054 -0.8490 -0.8453 -0.4243 -0.4208 -0.2768 -0.2747 0.1510 0.1527 0.3293 0.3319 0.5961 0.6050 0.7370 0.7469 0.8501 0.8530 0.9962 1.0011 1.3815 1.3855 1.4733 1.4763 1.7254 1.7344 2.0199 2.0228 2.0586 2.0620 2.1485 2.1558 10.2123 10.2131 11.1874 11.1906 11.6999 11.7055 11.9159 11.9195 12.1373 12.1464 12.3839 12.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2875-0.0000 ( 5591 PWs) bands (ev): -16.8420 -16.8419 -16.3294 -16.3288 -15.7603 -15.7588 -15.1370 -15.1354 -14.9512 -14.9472 -14.8358 -14.8354 -14.8350 -14.8325 -14.8181 -14.8173 -6.2871 -6.2870 -5.4277 -5.4263 -3.9546 -3.9522 -3.4977 -3.4977 -2.9098 -2.9083 -2.7330 -2.7325 -2.6653 -2.6618 -2.3807 -2.3749 -0.7878 -0.7871 -0.3430 -0.3390 -0.2917 -0.2897 -0.1823 -0.1780 0.0570 0.0578 0.2038 0.2041 0.3400 0.3470 0.4860 0.4892 0.9379 0.9558 1.0973 1.1089 1.2974 1.3020 1.6074 1.6114 1.7672 1.7686 1.8724 1.8807 1.9514 1.9525 2.2888 2.2915 9.2802 9.2803 10.9438 10.9441 11.3574 11.3626 11.7993 11.8016 11.9511 11.9537 12.0451 12.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2875 0.2415 ( 5605 PWs) bands (ev): -16.7519 -16.7517 -16.2752 -16.2741 -15.7921 -15.7896 -15.2664 -15.2647 -14.9215 -14.9204 -14.8921 -14.8897 -14.8509 -14.8471 -14.8206 -14.8164 -6.1482 -6.1472 -5.3073 -5.3049 -4.1566 -4.1534 -3.6159 -3.6099 -2.9629 -2.9594 -2.7645 -2.7608 -2.4351 -2.4317 -2.3271 -2.3252 -0.8844 -0.8805 -0.6493 -0.6405 -0.2256 -0.2192 -0.1080 -0.1045 0.0670 0.0719 0.1499 0.1509 0.4830 0.4836 0.6471 0.6582 0.8871 0.8943 1.0598 1.0649 1.3787 1.3828 1.6026 1.6054 1.7853 1.7897 1.8440 1.8536 1.9339 1.9423 2.2522 2.2595 9.6673 9.6675 11.1026 11.1072 11.5283 11.5334 11.8217 11.8234 11.9419 11.9459 12.1500 12.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2875 0.4830 ( 5621 PWs) bands (ev): -16.5172 -16.5167 -16.2772 -16.2760 -15.7709 -15.7683 -15.5274 -15.5264 -14.9554 -14.9533 -14.9370 -14.9335 -14.8511 -14.8496 -14.8276 -14.8247 -5.7703 -5.7700 -5.3475 -5.3453 -4.2038 -4.2012 -3.9081 -3.9027 -3.0062 -3.0015 -2.8810 -2.8770 -2.2237 -2.2228 -2.0995 -2.0982 -1.0362 -1.0329 -0.9303 -0.9242 -0.2947 -0.2894 -0.1264 -0.1231 0.1239 0.1290 0.2382 0.2424 0.6408 0.6421 0.7782 0.7832 0.8614 0.8656 1.0081 1.0128 1.5819 1.5852 1.6391 1.6473 1.7340 1.7388 1.8122 1.8194 1.9294 1.9303 2.1102 2.1184 10.5378 10.5384 11.2308 11.2344 11.5036 11.5093 11.7045 11.7094 12.3214 12.3262 12.5972 12.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4698 0.0000 ( 5612 PWs) bands (ev): -16.6718 -16.6714 -16.5016 -16.5016 -15.8750 -15.8741 -15.0209 -15.0202 -14.9093 -14.9082 -14.8697 -14.8677 -14.8434 -14.8417 -14.8100 -14.8081 -6.4996 -6.4995 -5.1285 -5.1273 -4.0539 -4.0529 -3.3651 -3.3637 -2.8958 -2.8921 -2.8625 -2.8585 -2.6481 -2.6460 -2.3832 -2.3805 -0.6979 -0.6969 -0.5518 -0.5484 -0.3127 -0.3090 -0.0335 -0.0315 0.0541 0.0577 0.1240 0.1282 0.4406 0.4524 0.6570 0.6653 0.8996 0.9126 1.1368 1.1390 1.2311 1.2355 1.5172 1.5266 1.6216 1.6241 1.7158 1.7211 2.1330 2.1410 2.3057 2.3067 10.0501 10.0512 10.3602 10.3615 11.0606 11.0671 11.7650 11.7674 11.9532 11.9623 12.0767 12.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4698 0.2415 ( 5603 PWs) bands (ev): -16.6070 -16.6064 -16.4185 -16.4181 -15.8870 -15.8854 -15.1656 -15.1643 -14.9381 -14.9354 -14.8786 -14.8778 -14.8488 -14.8459 -14.8262 -14.8232 -6.2857 -6.2852 -5.1015 -5.0993 -4.1108 -4.1075 -3.6643 -3.6604 -2.9295 -2.9254 -2.8490 -2.8460 -2.4276 -2.4256 -2.3375 -2.3363 -0.8440 -0.8413 -0.6045 -0.5981 -0.3498 -0.3428 -0.1523 -0.1455 0.0190 0.0217 0.2323 0.2346 0.4895 0.4934 0.7678 0.7731 0.9833 0.9910 1.0358 1.0451 1.3260 1.3303 1.5015 1.5079 1.6417 1.6438 1.7917 1.7976 2.1267 2.1334 2.2463 2.2545 10.3145 10.3177 10.6355 10.6379 11.2914 11.2962 11.7682 11.7696 11.9468 11.9501 12.2739 12.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4698 0.4830 ( 5615 PWs) bands (ev): -16.4428 -16.4421 -16.3175 -16.3165 -15.8258 -15.8238 -15.5088 -15.5072 -14.9728 -14.9718 -14.9386 -14.9359 -14.8412 -14.8382 -14.8277 -14.8236 -5.7621 -5.7609 -5.2455 -5.2432 -4.1741 -4.1714 -4.0486 -4.0444 -2.9205 -2.9152 -2.8438 -2.8402 -2.3017 -2.3012 -2.1722 -2.1712 -1.0460 -1.0447 -0.8986 -0.8968 -0.2824 -0.2789 -0.2248 -0.2200 0.1734 0.1780 0.2932 0.2974 0.5649 0.5679 0.7500 0.7556 1.0047 1.0105 1.0597 1.0653 1.4054 1.4121 1.5013 1.5065 1.7703 1.7740 1.9041 1.9091 2.0429 2.0475 2.1233 2.1341 10.9111 10.9136 11.1710 11.1751 11.5208 11.5237 11.6639 11.6695 12.0656 12.0717 12.3432 12.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2174-0.0000 ( 5596 PWs) bands (ev): -16.8631 -16.8629 -16.2915 -16.2910 -15.7765 -15.7754 -15.0823 -15.0821 -14.9545 -14.9537 -14.8806 -14.8795 -14.8360 -14.8344 -14.8245 -14.8244 -6.3346 -6.3345 -5.2028 -5.2020 -4.3836 -4.3826 -3.0253 -3.0220 -2.9724 -2.9709 -2.8774 -2.8749 -2.6370 -2.6342 -2.4093 -2.4087 -0.7236 -0.7220 -0.5797 -0.5767 -0.3718 -0.3686 -0.0433 -0.0384 0.1076 0.1103 0.2751 0.2802 0.3415 0.3416 0.8446 0.8535 0.8578 0.8686 1.0880 1.1022 1.1696 1.1801 1.3270 1.3299 1.6386 1.6460 1.7658 1.7660 2.0849 2.0960 2.5162 2.5167 9.1181 9.1182 11.0976 11.0992 11.1025 11.1059 11.7888 11.7937 11.9614 11.9631 12.3855 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2174 0.2415 ( 5614 PWs) bands (ev): -16.7734 -16.7730 -16.2337 -16.2327 -15.8237 -15.8218 -15.1917 -15.1899 -14.9702 -14.9671 -14.8865 -14.8811 -14.8553 -14.8516 -14.8406 -14.8378 -6.1773 -6.1766 -5.1597 -5.1570 -4.4166 -4.4129 -3.4327 -3.4269 -2.9297 -2.9250 -2.8461 -2.8429 -2.4362 -2.4339 -2.2895 -2.2877 -0.8474 -0.8430 -0.5870 -0.5827 -0.3418 -0.3339 -0.2230 -0.2197 0.0863 0.0893 0.2585 0.2661 0.4118 0.4154 0.7616 0.7626 0.9931 0.9994 1.1166 1.1264 1.2437 1.2493 1.3545 1.3580 1.5839 1.5903 1.8433 1.8474 2.1305 2.1410 2.4304 2.4351 9.4867 9.4875 11.2384 11.2407 11.3498 11.3579 11.7438 11.7491 12.0967 12.0981 12.4522 12.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2174 0.4830 ( 5614 PWs) bands (ev): -16.5363 -16.5354 -16.2695 -16.2678 -15.7738 -15.7706 -15.4751 -15.4722 -14.9788 -14.9776 -14.9288 -14.9270 -14.8594 -14.8553 -14.8467 -14.8428 -5.7845 -5.7822 -5.3477 -5.3436 -4.2271 -4.2214 -3.8445 -3.8383 -2.9743 -2.9697 -2.9222 -2.9186 -2.2260 -2.2245 -2.1048 -2.1040 -0.9295 -0.9263 -0.7529 -0.7498 -0.4570 -0.4558 -0.3927 -0.3889 0.2191 0.2238 0.3491 0.3559 0.5123 0.5181 0.7250 0.7339 0.9800 0.9807 1.1956 1.2024 1.2061 1.2084 1.3524 1.3582 1.7464 1.7561 1.9532 1.9559 2.1495 2.1556 2.2216 2.2274 10.4016 10.4036 11.2685 11.2738 11.6165 11.6198 11.8785 11.8810 12.0852 12.0943 12.2627 12.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0701 0.0000 ( 5636 PWs) bands (ev): -16.7650 -16.7650 -16.5117 -16.5117 -15.4733 -15.4733 -15.3350 -15.3350 -14.8960 -14.8960 -14.8943 -14.8943 -14.8251 -14.8251 -14.8054 -14.8054 -6.0714 -6.0714 -5.7128 -5.7128 -4.0474 -4.0474 -3.1579 -3.1579 -2.9862 -2.9862 -2.8248 -2.8248 -2.6575 -2.6575 -2.4302 -2.4302 -0.6107 -0.6107 -0.4489 -0.4489 -0.2635 -0.2635 -0.2321 -0.2321 0.1193 0.1193 0.1932 0.1932 0.4335 0.4335 0.5051 0.5051 0.9064 0.9064 1.0768 1.0768 1.3050 1.3050 1.5714 1.5714 1.7492 1.7492 1.7857 1.7857 2.0955 2.0955 2.1512 2.1512 9.7823 9.7823 10.1717 10.1717 11.4551 11.4551 11.6016 11.6016 11.9527 11.9527 12.2757 12.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0701 0.2415 ( 5610 PWs) bands (ev): -16.6820 -16.6815 -16.4426 -16.4424 -15.5671 -15.5663 -15.3871 -15.3840 -14.9393 -14.9374 -14.8942 -14.8915 -14.8322 -14.8302 -14.8254 -14.8242 -5.9314 -5.9295 -5.6358 -5.6351 -4.0983 -4.0952 -3.5186 -3.5140 -2.8990 -2.8954 -2.8849 -2.8820 -2.4272 -2.4264 -2.3257 -2.3253 -0.7566 -0.7549 -0.6953 -0.6942 -0.1696 -0.1660 -0.1528 -0.1457 -0.0507 -0.0500 0.1749 0.1761 0.5741 0.5808 0.5862 0.5901 0.9737 0.9760 1.0489 1.0505 1.3737 1.3806 1.5476 1.5510 1.7600 1.7615 1.8270 1.8272 2.0584 2.0656 2.1182 2.1255 10.1051 10.1070 10.4147 10.4160 11.6716 11.6744 11.6933 11.6941 11.9443 11.9460 12.4183 12.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0701 0.4830 ( 5610 PWs) bands (ev): -16.4765 -16.4757 -16.3420 -16.3414 -15.7045 -15.7036 -15.5760 -15.5738 -14.9604 -14.9601 -14.9175 -14.9161 -14.8456 -14.8421 -14.8398 -14.8357 -5.6511 -5.6491 -5.5331 -5.5319 -4.1215 -4.1208 -3.9353 -3.9309 -2.9258 -2.9216 -2.8833 -2.8815 -2.2704 -2.2689 -2.1302 -2.1294 -0.9651 -0.9645 -0.8824 -0.8813 -0.3194 -0.3115 -0.2701 -0.2596 0.1242 0.1267 0.2860 0.2875 0.6953 0.7019 0.7510 0.7531 0.9073 0.9089 0.9408 0.9431 1.5816 1.5877 1.6188 1.6205 1.7755 1.7761 1.8466 1.8505 1.9699 1.9784 2.0143 2.0218 10.8187 10.8200 10.9538 10.9574 11.6397 11.6443 11.7365 11.7411 12.1121 12.1157 12.2855 12.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1823 0.0000 ( 5612 PWs) bands (ev): -16.6718 -16.6714 -16.5016 -16.5016 -15.8750 -15.8741 -15.0209 -15.0202 -14.9093 -14.9082 -14.8697 -14.8677 -14.8434 -14.8417 -14.8100 -14.8081 -6.4996 -6.4995 -5.1285 -5.1273 -4.0539 -4.0529 -3.3651 -3.3637 -2.8958 -2.8921 -2.8625 -2.8585 -2.6481 -2.6460 -2.3832 -2.3805 -0.6979 -0.6969 -0.5518 -0.5484 -0.3127 -0.3090 -0.0335 -0.0315 0.0541 0.0577 0.1240 0.1282 0.4406 0.4524 0.6570 0.6653 0.8996 0.9126 1.1368 1.1390 1.2311 1.2355 1.5172 1.5266 1.6216 1.6241 1.7158 1.7211 2.1330 2.1410 2.3057 2.3067 10.0501 10.0512 10.3602 10.3615 11.0606 11.0671 11.7650 11.7674 11.9532 11.9623 12.0767 12.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1823 0.2415 ( 5603 PWs) bands (ev): -16.6070 -16.6064 -16.4185 -16.4181 -15.8870 -15.8854 -15.1656 -15.1643 -14.9381 -14.9354 -14.8786 -14.8778 -14.8488 -14.8459 -14.8262 -14.8232 -6.2857 -6.2852 -5.1015 -5.0993 -4.1108 -4.1075 -3.6643 -3.6604 -2.9295 -2.9254 -2.8490 -2.8460 -2.4276 -2.4256 -2.3375 -2.3363 -0.8440 -0.8413 -0.6045 -0.5981 -0.3498 -0.3428 -0.1523 -0.1455 0.0190 0.0217 0.2323 0.2346 0.4895 0.4934 0.7678 0.7731 0.9833 0.9910 1.0358 1.0451 1.3260 1.3303 1.5015 1.5079 1.6417 1.6438 1.7917 1.7976 2.1267 2.1334 2.2463 2.2545 10.3145 10.3177 10.6355 10.6379 11.2914 11.2962 11.7682 11.7696 11.9467 11.9501 12.2722 12.2766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1823 0.4830 ( 5615 PWs) bands (ev): -16.4428 -16.4421 -16.3175 -16.3165 -15.8258 -15.8238 -15.5088 -15.5072 -14.9728 -14.9718 -14.9386 -14.9359 -14.8412 -14.8382 -14.8277 -14.8236 -5.7621 -5.7609 -5.2455 -5.2432 -4.1741 -4.1714 -4.0486 -4.0444 -2.9205 -2.9152 -2.8438 -2.8402 -2.3017 -2.3012 -2.1722 -2.1712 -1.0460 -1.0447 -0.8986 -0.8968 -0.2824 -0.2789 -0.2248 -0.2200 0.1734 0.1780 0.2932 0.2974 0.5649 0.5679 0.7500 0.7556 1.0047 1.0105 1.0597 1.0653 1.4054 1.4121 1.5013 1.5065 1.7703 1.7740 1.9041 1.9091 2.0429 2.0475 2.1233 2.1341 10.9111 10.9136 11.1710 11.1751 11.5208 11.5237 11.6639 11.6695 12.0656 12.0717 12.3432 12.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5750 0.0000 ( 5630 PWs) bands (ev): -16.5242 -16.5242 -16.4654 -16.4654 -16.1849 -16.1849 -14.9210 -14.9210 -14.8904 -14.8904 -14.8586 -14.8586 -14.8247 -14.8247 -14.8194 -14.8194 -6.7149 -6.7149 -4.5937 -4.5937 -4.2582 -4.2582 -3.4512 -3.4512 -2.9178 -2.9178 -2.8557 -2.8557 -2.6343 -2.6343 -2.3363 -2.3363 -0.8372 -0.8372 -0.6329 -0.6329 -0.2253 -0.2253 0.0392 0.0392 0.0726 0.0726 0.0743 0.0743 0.5754 0.5754 0.7053 0.7053 0.7387 0.7387 1.2070 1.2070 1.2606 1.2606 1.3986 1.3986 1.5688 1.5688 1.7357 1.7357 2.1363 2.1363 2.4027 2.4027 10.3731 10.3731 10.6487 10.6487 10.9947 10.9947 11.5080 11.5080 11.7803 11.7803 11.9212 11.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5750 0.2415 ( 5614 PWs) bands (ev): -16.5186 -16.5179 -16.2946 -16.2935 -16.2030 -16.2013 -15.0662 -15.0659 -14.9286 -14.9256 -14.8912 -14.8880 -14.8568 -14.8543 -14.8129 -14.8068 -6.4564 -6.4564 -4.5106 -4.5052 -4.3846 -4.3841 -3.7848 -3.7845 -2.9240 -2.9203 -2.8481 -2.8476 -2.3985 -2.3960 -2.3779 -2.3767 -0.8953 -0.8947 -0.5731 -0.5677 -0.4762 -0.4738 -0.0585 -0.0471 -0.0012 0.0014 0.2900 0.2945 0.5258 0.5293 0.7969 0.8029 0.8716 0.8767 1.1663 1.1678 1.2876 1.2905 1.3762 1.3812 1.5785 1.5799 1.8916 1.8947 2.1248 2.1253 2.3248 2.3315 10.6078 10.6130 10.9227 10.9276 11.2150 11.2157 11.6909 11.6913 11.7267 11.7285 11.9316 11.9375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5750 0.4830 ( 5640 PWs) bands (ev): -16.4093 -16.4087 -16.2767 -16.2748 -15.9315 -15.9308 -15.4722 -15.4718 -14.9749 -14.9746 -14.9632 -14.9607 -14.8420 -14.8368 -14.8183 -14.8117 -5.7920 -5.7919 -4.9689 -4.9683 -4.3276 -4.3221 -4.1306 -4.1290 -2.8984 -2.8917 -2.8188 -2.8143 -2.3333 -2.3321 -2.2125 -2.2114 -1.1070 -1.1062 -0.9445 -0.9437 -0.2516 -0.2389 -0.1448 -0.1303 0.1585 0.1615 0.3620 0.3651 0.5009 0.5010 0.7582 0.7584 1.0674 1.0710 1.1733 1.1780 1.2316 1.2378 1.3544 1.3645 1.7773 1.7778 2.0215 2.0239 2.0707 2.0708 2.1867 2.1938 11.0670 11.0690 11.2880 11.2924 11.4561 11.4582 11.7282 11.7290 12.1539 12.1575 12.3054 12.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 5.2069 ev ! total energy = -306.22061193 Ry Harris-Foulkes estimate = -306.22061193 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.19747816 Ry hartree contribution = 106.57737921 Ry xc contribution = -86.05785040 Ry ewald contribution = -182.54266258 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 6.92s CPU 3.63s WALL ( 1 calls) electrons : 362.40s CPU 196.30s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 3.03s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 305.54s CPU 165.91s WALL ( 22 calls) sum_band : 50.05s CPU 26.50s WALL ( 22 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.23s CPU 0.12s WALL ( 23 calls) newd : 6.38s CPU 3.66s WALL ( 23 calls) mix_rho : 0.19s CPU 0.10s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.16s CPU 0.62s WALL ( 1350 calls) cegterg : 293.51s CPU 159.78s WALL ( 660 calls) Called by sum_band: sum_band:bec : 11.70s CPU 5.91s WALL ( 660 calls) addusdens : 2.05s CPU 1.41s WALL ( 22 calls) Called by *egterg: h_psi : 179.74s CPU 96.10s WALL ( 2693 calls) s_psi : 19.77s CPU 10.23s WALL ( 2693 calls) g_psi : 0.34s CPU 0.18s WALL ( 2003 calls) cdiaghg : 64.68s CPU 37.46s WALL ( 2663 calls) cegterg:over : 13.30s CPU 7.16s WALL ( 2003 calls) cegterg:upda : 8.81s CPU 4.71s WALL ( 2003 calls) cegterg:last : 3.15s CPU 1.89s WALL ( 690 calls) cdiaghg:chol : 3.78s CPU 2.14s WALL ( 2663 calls) cdiaghg:inve : 2.26s CPU 1.34s WALL ( 2663 calls) cdiaghg:para : 4.10s CPU 2.46s WALL ( 5326 calls) Called by h_psi: h_psi:vloc : 138.53s CPU 74.53s WALL ( 2693 calls) h_psi:vnl : 40.65s CPU 21.30s WALL ( 2693 calls) add_vuspsi : 23.63s CPU 12.33s WALL ( 2693 calls) General routines calbec : 23.26s CPU 12.21s WALL ( 3353 calls) fft : 0.58s CPU 0.30s WALL ( 697 calls) ffts : 0.11s CPU 0.06s WALL ( 180 calls) fftw : 152.18s CPU 81.67s WALL ( 649772 calls) interpolate : 0.25s CPU 0.13s WALL ( 180 calls) Parallel routines fft_scatter : 71.80s CPU 38.58s WALL ( 650649 calls) PWSCF : 6m13.14s CPU 3m26.58s WALL This run was terminated on: 4:28:15 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=