Program PWSCF v.5.1.1 starts on 21May2015 at 22: 1:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 122 53 15 6746 1940 304 Max 123 54 16 6753 1972 309 Sum 5899 2583 745 324009 93789 14711 bravais-lattice index = 14 lattice parameter (alat) = 13.6760 a.u. unit-cell volume = 1963.4895 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.676016 celldm(2)= 1.000000 celldm(3)= 0.946382 celldm(4)= 0.176866 celldm(5)= 0.176866 celldm(6)= -0.498346 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.498346 0.866979 0.000000 ) a(3) = ( 0.167383 0.289277 0.885404 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.574807 -0.376847 ) b(2) = ( 0.000000 1.153431 -0.376847 ) b(3) = ( 0.000000 0.000000 1.129428 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Bi read from file: /home/autes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Br 7.00 79.90400 Br( 1.00) Bi 15.00 208.98040 Bi( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2823570), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5647140), wk = 0.0156250 k( 4) = ( 0.0000000 0.2883578 -0.0942117), wk = 0.0312500 k( 5) = ( 0.0000000 0.2883578 0.1881453), wk = 0.0312500 k( 6) = ( 0.0000000 0.2883578 -0.6589256), wk = 0.0312500 k( 7) = ( 0.0000000 0.2883578 -0.3765687), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5767156 0.1884233), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5767156 0.4707803), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5767156 -0.3762906), wk = 0.0156250 k( 11) = ( 0.2500000 0.1437018 -0.0942117), wk = 0.0312500 k( 12) = ( 0.2500000 0.1437018 0.1881453), wk = 0.0312500 k( 13) = ( 0.2500000 0.1437018 -0.6589256), wk = 0.0312500 k( 14) = ( 0.2500000 0.1437018 -0.3765687), wk = 0.0312500 k( 15) = ( 0.2500000 0.4320596 -0.1884233), wk = 0.0312500 k( 16) = ( 0.2500000 0.4320596 0.0939336), wk = 0.0312500 k( 17) = ( 0.2500000 0.4320596 -0.7531373), wk = 0.0312500 k( 18) = ( 0.2500000 0.4320596 -0.4707803), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4330138 0.0942117), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4330138 0.3765687), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4330138 -0.4705023), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4330138 -0.1881453), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1446560 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1446560 0.2823570), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1446560 -0.5647140), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1446560 -0.2823570), wk = 0.0312500 k( 27) = ( -0.5000000 -0.2874036 0.1884233), wk = 0.0156250 k( 28) = ( -0.5000000 -0.2874036 0.4707803), wk = 0.0312500 k( 29) = ( -0.5000000 -0.2874036 -0.3762906), wk = 0.0156250 k( 30) = ( -0.5000000 0.0009542 0.0942117), wk = 0.0312500 k( 31) = ( -0.5000000 0.0009542 0.3765687), wk = 0.0312500 k( 32) = ( -0.5000000 0.0009542 -0.4705023), wk = 0.0312500 k( 33) = ( -0.5000000 0.0009542 -0.1881453), wk = 0.0312500 k( 34) = ( -0.5000000 -0.8641192 0.3768467), wk = 0.0156250 k( 35) = ( -0.5000000 -0.8641192 0.6592037), wk = 0.0312500 k( 36) = ( -0.5000000 -0.8641192 -0.1878673), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 324009 G-vectors FFT dimensions: ( 96, 96, 90) Smooth grid: 93789 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 512, 86) NL pseudopotentials 0.59 Mb ( 256, 152) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6750) G-vector shells 0.05 Mb ( 6539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 512, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.40 Mb ( 152, 2, 86) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 71.99814, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 60.7 secs per-process dynamical memory: 73.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 1.4 total cpu time spent up to now is 130.6 secs total energy = -488.83924442 Ry Harris-Foulkes estimate = -489.03898279 Ry estimated scf accuracy < 0.46995025 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 2.2 total cpu time spent up to now is 163.6 secs total energy = -488.89850213 Ry Harris-Foulkes estimate = -488.90872541 Ry estimated scf accuracy < 0.03877901 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 5.6 total cpu time spent up to now is 200.5 secs total energy = -488.89894829 Ry Harris-Foulkes estimate = -488.90100238 Ry estimated scf accuracy < 0.01004064 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-05, avg # of iterations = 5.4 total cpu time spent up to now is 243.7 secs total energy = -488.89998984 Ry Harris-Foulkes estimate = -488.90006672 Ry estimated scf accuracy < 0.00119150 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 5.4 total cpu time spent up to now is 286.5 secs total energy = -488.90015815 Ry Harris-Foulkes estimate = -488.90016143 Ry estimated scf accuracy < 0.00014264 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 319.8 secs total energy = -488.90018124 Ry Harris-Foulkes estimate = -488.90017672 Ry estimated scf accuracy < 0.00002136 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 353.7 secs total energy = -488.90018340 Ry Harris-Foulkes estimate = -488.90018359 Ry estimated scf accuracy < 0.00000189 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 383.6 secs total energy = -488.90018375 Ry Harris-Foulkes estimate = -488.90018358 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 2.1 total cpu time spent up to now is 419.1 secs total energy = -488.90018391 Ry Harris-Foulkes estimate = -488.90018382 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 452.8 secs total energy = -488.90018396 Ry Harris-Foulkes estimate = -488.90018392 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 485.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11727 PWs) bands (ev): -21.1242 -21.1242 -21.1223 -21.1223 -21.1189 -21.1189 -21.1158 -21.1158 -18.1681 -18.1681 -18.1630 -18.1630 -18.1611 -18.1611 -18.1521 -18.1521 -18.1321 -18.1321 -18.1214 -18.1214 -12.0262 -12.0262 -11.0577 -11.0577 -10.9947 -10.9947 -10.9842 -10.9842 -10.8256 -10.8256 -10.7925 -10.7925 -7.4810 -7.4810 -6.2267 -6.2267 -1.5594 -1.5594 -1.0626 -1.0626 -0.9617 -0.9617 -0.8547 -0.8547 -0.2907 -0.2907 0.4481 0.4481 0.5665 0.5665 1.0971 1.0971 1.1194 1.1194 1.2826 1.2826 1.3997 1.3997 1.6477 1.6477 1.7568 1.7568 1.7860 1.7860 1.7980 1.7980 2.0699 2.0699 2.1418 2.1418 2.4648 2.4648 4.7307 4.7307 5.8718 5.8718 6.3065 6.3065 6.9513 6.9513 7.3385 7.3385 8.0081 8.0081 8.7429 8.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2824 ( 11747 PWs) bands (ev): -21.1243 -21.1243 -21.1223 -21.1223 -21.1189 -21.1189 -21.1158 -21.1158 -18.1681 -18.1681 -18.1630 -18.1630 -18.1611 -18.1611 -18.1520 -18.1520 -18.1320 -18.1320 -18.1214 -18.1214 -11.9814 -11.9814 -11.0996 -11.0996 -11.0212 -11.0212 -10.9984 -10.9984 -10.8062 -10.8062 -10.7984 -10.7984 -7.4847 -7.4847 -6.1778 -6.1778 -1.5458 -1.5458 -1.0860 -1.0860 -0.9321 -0.9321 -0.7650 -0.7650 -0.3450 -0.3450 0.3622 0.3622 0.7692 0.7692 1.0521 1.0521 1.1803 1.1803 1.2485 1.2485 1.3954 1.3954 1.5394 1.5394 1.6149 1.6149 1.6995 1.6995 1.7540 1.7540 1.9292 1.9292 2.3982 2.3982 2.4909 2.4909 4.6845 4.6845 5.9525 5.9525 6.2868 6.2868 6.9306 6.9306 7.4288 7.4288 7.9660 7.9660 9.1299 9.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.5647 ( 11756 PWs) bands (ev): -21.1243 -21.1243 -21.1223 -21.1223 -21.1189 -21.1189 -21.1158 -21.1158 -18.1681 -18.1681 -18.1629 -18.1629 -18.1611 -18.1611 -18.1520 -18.1520 -18.1320 -18.1320 -18.1215 -18.1215 -11.9295 -11.9295 -11.1653 -11.1653 -11.0380 -11.0380 -11.0033 -11.0033 -10.8090 -10.8090 -10.7842 -10.7842 -7.4882 -7.4882 -6.1292 -6.1292 -1.5955 -1.5955 -1.0360 -1.0360 -0.8193 -0.8193 -0.7338 -0.7338 -0.3703 -0.3703 0.3687 0.3687 0.8910 0.8910 0.9751 0.9751 1.1099 1.1099 1.1709 1.1709 1.3380 1.3380 1.3528 1.3528 1.6188 1.6188 1.6435 1.6435 1.7125 1.7125 2.0116 2.0116 2.4711 2.4711 2.5861 2.5861 4.6430 4.6430 6.0044 6.0044 6.2608 6.2608 6.9550 6.9550 7.4708 7.4708 7.9383 7.9383 9.5813 9.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2884-0.0942 ( 11741 PWs) bands (ev): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1713 -18.1713 -18.1653 -18.1653 -18.1575 -18.1575 -18.1508 -18.1508 -18.1304 -18.1304 -18.1225 -18.1225 -11.9270 -11.9270 -11.1904 -11.1904 -11.0518 -11.0518 -10.9509 -10.9509 -10.8330 -10.8330 -10.7957 -10.7957 -7.2934 -7.2934 -6.3232 -6.3232 -1.4781 -1.4781 -1.1189 -1.1189 -0.9184 -0.9184 -0.7131 -0.7131 -0.3425 -0.3425 0.1886 0.1886 0.8052 0.8052 0.9429 0.9429 1.0954 1.0954 1.2416 1.2416 1.3419 1.3419 1.5495 1.5495 1.6290 1.6290 1.6882 1.6882 1.7819 1.7819 2.0340 2.0340 2.3734 2.3734 2.5890 2.5890 4.8822 4.8822 5.7423 5.7423 6.4961 6.4961 6.9406 6.9406 7.3472 7.3472 7.7649 7.7649 9.3349 9.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2884 0.1881 ( 11730 PWs) bands (ev): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1713 -18.1713 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.9085 -11.9085 -11.1741 -11.1741 -11.0731 -11.0731 -10.9597 -10.9597 -10.8576 -10.8576 -10.7819 -10.7819 -7.3148 -7.3148 -6.3144 -6.3144 -1.4603 -1.4603 -1.1475 -1.1475 -0.8828 -0.8828 -0.7200 -0.7200 -0.3257 -0.3257 0.3416 0.3416 0.8342 0.8342 0.9779 0.9779 1.0897 1.0897 1.2609 1.2609 1.3555 1.3555 1.4964 1.4964 1.6679 1.6679 1.7486 1.7486 1.8707 1.8707 2.0161 2.0161 2.2003 2.2003 2.4160 2.4160 4.8666 4.8666 5.7118 5.7118 6.4876 6.4876 6.8110 6.8110 7.3056 7.3056 7.8447 7.8447 9.3226 9.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2884-0.6589 ( 11728 PWs) bands (ev): -21.1245 -21.1245 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.8477 -11.8477 -11.1832 -11.1832 -11.1296 -11.1296 -11.0200 -11.0200 -10.8127 -10.8127 -10.7876 -10.7876 -7.3118 -7.3118 -6.2726 -6.2726 -1.5443 -1.5443 -1.0889 -1.0889 -0.8106 -0.8106 -0.6302 -0.6302 -0.2212 -0.2212 0.3574 0.3574 0.6858 0.6858 0.8622 0.8622 0.9619 0.9619 1.2727 1.2727 1.3585 1.3585 1.5064 1.5064 1.5770 1.5770 1.7133 1.7133 1.8595 1.8595 1.9882 1.9882 2.3477 2.3477 2.4441 2.4441 4.8752 4.8752 5.7424 5.7424 6.5285 6.5285 6.9239 6.9239 7.3295 7.3295 7.7541 7.7541 9.7640 9.7641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2884-0.3766 ( 11744 PWs) bands (ev): -21.1245 -21.1245 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1712 -18.1712 -18.1653 -18.1653 -18.1574 -18.1574 -18.1508 -18.1508 -18.1303 -18.1303 -18.1225 -18.1225 -11.8702 -11.8702 -11.2049 -11.2049 -11.0648 -11.0648 -11.0421 -11.0421 -10.8063 -10.8063 -10.7864 -10.7864 -7.2904 -7.2904 -6.2811 -6.2811 -1.5333 -1.5333 -1.1021 -1.1021 -0.8534 -0.8534 -0.6256 -0.6256 -0.2204 -0.2204 0.2180 0.2180 0.5836 0.5836 0.8074 0.8074 1.0532 1.0532 1.2727 1.2727 1.3815 1.3815 1.4901 1.4901 1.5813 1.5813 1.7032 1.7032 1.8295 1.8295 1.9254 1.9254 2.4228 2.4228 2.6661 2.6661 4.8811 4.8811 5.7385 5.7385 6.5336 6.5336 7.0746 7.0746 7.3601 7.3601 7.7260 7.7260 9.7504 9.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5767 0.1884 ( 11734 PWs) bands (ev): -21.1243 -21.1243 -21.1230 -21.1230 -21.1177 -21.1177 -21.1163 -21.1163 -18.1715 -18.1715 -18.1697 -18.1697 -18.1531 -18.1531 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7599 -11.7599 -11.4149 -11.4149 -11.0690 -11.0690 -10.9054 -10.9054 -10.8561 -10.8561 -10.8077 -10.8077 -7.0482 -7.0482 -6.4805 -6.4805 -1.3895 -1.3895 -1.1137 -1.1137 -0.8025 -0.8025 -0.7476 -0.7476 -0.4223 -0.4223 0.1256 0.1256 0.6699 0.6699 0.8828 0.8828 1.1980 1.1980 1.2808 1.2808 1.3903 1.3903 1.4061 1.4061 1.5579 1.5579 1.6228 1.6228 1.8175 1.8175 1.9757 1.9757 2.4677 2.4677 2.5970 2.5970 5.0904 5.0904 5.5159 5.5159 6.7055 6.7055 7.0772 7.0772 7.2969 7.2969 7.5615 7.5615 9.8570 9.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5767 0.4708 ( 11706 PWs) bands (ev): -21.1243 -21.1243 -21.1230 -21.1230 -21.1177 -21.1177 -21.1162 -21.1162 -18.1714 -18.1714 -18.1696 -18.1696 -18.1531 -18.1531 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7413 -11.7413 -11.3851 -11.3851 -11.0841 -11.0841 -10.9819 -10.9819 -10.8406 -10.8406 -10.7885 -10.7885 -7.0578 -7.0578 -6.4835 -6.4835 -1.4436 -1.4436 -1.0729 -1.0729 -0.8001 -0.8001 -0.6585 -0.6585 -0.3486 -0.3486 0.2212 0.2212 0.7108 0.7108 0.8096 0.8096 0.9313 0.9313 1.3085 1.3085 1.4499 1.4499 1.5047 1.5047 1.6234 1.6234 1.7459 1.7459 1.8423 1.8423 1.9794 1.9794 2.2788 2.2788 2.4960 2.4960 5.0962 5.0962 5.4781 5.4781 6.6664 6.6664 7.0253 7.0253 7.2859 7.2859 7.5814 7.5814 9.6194 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5767-0.3763 ( 11700 PWs) bands (ev): -21.1243 -21.1243 -21.1230 -21.1230 -21.1176 -21.1176 -21.1162 -21.1162 -18.1715 -18.1715 -18.1696 -18.1696 -18.1530 -18.1530 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7174 -11.7174 -11.3630 -11.3630 -11.1243 -11.1243 -10.9819 -10.9819 -10.8631 -10.8631 -10.7806 -10.7806 -7.0672 -7.0672 -6.4865 -6.4865 -1.4770 -1.4770 -1.0825 -1.0825 -0.7057 -0.7057 -0.6271 -0.6271 -0.2591 -0.2591 0.3150 0.3150 0.6586 0.6586 0.6761 0.6761 1.0477 1.0477 1.2559 1.2559 1.4018 1.4018 1.5588 1.5588 1.6417 1.6417 1.8097 1.8097 1.9298 1.9298 2.0490 2.0490 2.2251 2.2251 2.2296 2.2296 5.1312 5.1312 5.3612 5.3612 6.7239 6.7239 6.8851 6.8851 7.3158 7.3158 7.6329 7.6329 9.3958 9.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1437-0.0942 ( 11741 PWs) bands (ev): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1713 -18.1713 -18.1653 -18.1653 -18.1575 -18.1575 -18.1508 -18.1508 -18.1304 -18.1304 -18.1225 -18.1225 -11.9270 -11.9270 -11.1904 -11.1904 -11.0518 -11.0518 -10.9509 -10.9509 -10.8330 -10.8330 -10.7957 -10.7957 -7.2934 -7.2934 -6.3232 -6.3232 -1.4781 -1.4781 -1.1189 -1.1189 -0.9184 -0.9184 -0.7131 -0.7131 -0.3425 -0.3425 0.1886 0.1886 0.8052 0.8052 0.9429 0.9429 1.0954 1.0954 1.2416 1.2416 1.3419 1.3419 1.5495 1.5495 1.6290 1.6290 1.6882 1.6882 1.7819 1.7819 2.0340 2.0340 2.3734 2.3734 2.5890 2.5890 4.8822 4.8822 5.7423 5.7423 6.4961 6.4961 6.9406 6.9406 7.3472 7.3472 7.7649 7.7649 9.3349 9.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1437 0.1881 ( 11730 PWs) bands (ev): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1713 -18.1713 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.9085 -11.9085 -11.1741 -11.1741 -11.0731 -11.0731 -10.9597 -10.9597 -10.8576 -10.8576 -10.7819 -10.7819 -7.3148 -7.3148 -6.3144 -6.3144 -1.4603 -1.4603 -1.1475 -1.1475 -0.8828 -0.8828 -0.7200 -0.7200 -0.3257 -0.3257 0.3416 0.3416 0.8342 0.8342 0.9779 0.9779 1.0897 1.0897 1.2609 1.2609 1.3555 1.3555 1.4964 1.4964 1.6679 1.6679 1.7486 1.7486 1.8707 1.8707 2.0161 2.0161 2.2003 2.2003 2.4160 2.4160 4.8666 4.8666 5.7118 5.7118 6.4876 6.4876 6.8110 6.8110 7.3056 7.3056 7.8447 7.8447 9.3227 9.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1437-0.6589 ( 11728 PWs) bands (ev): -21.1245 -21.1245 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.8477 -11.8477 -11.1832 -11.1832 -11.1296 -11.1296 -11.0200 -11.0200 -10.8127 -10.8127 -10.7876 -10.7876 -7.3118 -7.3118 -6.2726 -6.2726 -1.5443 -1.5443 -1.0889 -1.0889 -0.8106 -0.8106 -0.6302 -0.6302 -0.2212 -0.2212 0.3574 0.3574 0.6858 0.6858 0.8622 0.8622 0.9619 0.9619 1.2727 1.2727 1.3585 1.3585 1.5064 1.5064 1.5770 1.5770 1.7133 1.7133 1.8595 1.8595 1.9882 1.9882 2.3477 2.3477 2.4441 2.4441 4.8752 4.8752 5.7424 5.7424 6.5285 6.5285 6.9239 6.9239 7.3295 7.3295 7.7541 7.7541 9.7640 9.7641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.1437-0.3766 ( 11744 PWs) bands (ev): -21.1245 -21.1245 -21.1224 -21.1224 -21.1185 -21.1185 -21.1159 -21.1159 -18.1712 -18.1712 -18.1653 -18.1653 -18.1574 -18.1574 -18.1508 -18.1508 -18.1303 -18.1303 -18.1225 -18.1225 -11.8702 -11.8702 -11.2049 -11.2049 -11.0648 -11.0648 -11.0421 -11.0421 -10.8063 -10.8063 -10.7864 -10.7864 -7.2904 -7.2904 -6.2811 -6.2811 -1.5333 -1.5333 -1.1021 -1.1021 -0.8534 -0.8534 -0.6256 -0.6256 -0.2204 -0.2204 0.2180 0.2180 0.5836 0.5836 0.8074 0.8074 1.0532 1.0532 1.2727 1.2727 1.3815 1.3815 1.4901 1.4901 1.5813 1.5813 1.7032 1.7032 1.8295 1.8295 1.9254 1.9254 2.4228 2.4228 2.6661 2.6661 4.8811 4.8811 5.7385 5.7385 6.5336 6.5336 7.0746 7.0746 7.3601 7.3601 7.7260 7.7260 9.7504 9.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4321-0.1884 ( 11730 PWs) bands (ev): -21.1245 -21.1245 -21.1227 -21.1227 -21.1180 -21.1180 -21.1161 -21.1161 -18.1735 -18.1735 -18.1660 -18.1660 -18.1568 -18.1568 -18.1489 -18.1489 -18.1274 -18.1274 -18.1247 -18.1247 -11.7662 -11.7662 -11.3896 -11.3896 -11.0980 -11.0980 -10.9047 -10.9047 -10.8746 -10.8746 -10.7799 -10.7799 -7.0459 -7.0459 -6.4833 -6.4833 -1.3741 -1.3741 -1.1179 -1.1179 -0.8920 -0.8920 -0.6854 -0.6854 -0.3066 -0.3066 -0.0272 -0.0272 0.7190 0.7190 0.8706 0.8706 1.1251 1.1251 1.2583 1.2583 1.3717 1.3717 1.5097 1.5097 1.5909 1.5909 1.6738 1.6738 1.8110 1.8110 1.9595 1.9595 2.4275 2.4275 2.6406 2.6406 4.9770 4.9770 5.5405 5.5405 6.6269 6.6269 7.1451 7.1451 7.3498 7.3498 7.5920 7.5920 9.8951 9.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4321 0.0939 ( 11724 PWs) bands (ev): -21.1244 -21.1244 -21.1228 -21.1228 -21.1180 -21.1180 -21.1161 -21.1161 -18.1735 -18.1735 -18.1661 -18.1661 -18.1568 -18.1568 -18.1488 -18.1488 -18.1275 -18.1275 -18.1247 -18.1247 -11.7676 -11.7676 -11.3070 -11.3070 -11.1271 -11.1271 -10.9707 -10.9707 -10.8920 -10.8920 -10.7564 -10.7564 -7.0584 -7.0584 -6.4931 -6.4931 -1.2968 -1.2968 -1.1679 -1.1679 -0.9053 -0.9053 -0.5681 -0.5681 -0.2337 -0.2337 0.0578 0.0578 0.7063 0.7063 0.8463 0.8463 1.0909 1.0909 1.2275 1.2275 1.4065 1.4065 1.5048 1.5048 1.5844 1.5844 1.7600 1.7600 1.8148 1.8148 1.9489 1.9489 2.3345 2.3345 2.4220 2.4220 5.0657 5.0657 5.5511 5.5511 6.6574 6.6574 7.0555 7.0555 7.2200 7.2200 7.7617 7.7617 9.6064 9.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4321-0.7531 ( 11698 PWs) bands (ev): -21.1244 -21.1244 -21.1227 -21.1227 -21.1179 -21.1179 -21.1160 -21.1160 -18.1735 -18.1735 -18.1660 -18.1660 -18.1568 -18.1568 -18.1488 -18.1488 -18.1274 -18.1274 -18.1247 -18.1247 -11.7221 -11.7221 -11.3441 -11.3441 -11.1377 -11.1377 -10.9500 -10.9500 -10.9264 -10.9264 -10.7501 -10.7501 -7.0636 -7.0636 -6.4905 -6.4905 -1.4306 -1.4306 -1.1735 -1.1735 -0.7582 -0.7582 -0.5263 -0.5263 -0.1471 -0.1471 0.1255 0.1255 0.6116 0.6116 0.8420 0.8420 0.9978 0.9978 1.2872 1.2872 1.3960 1.3960 1.4910 1.4910 1.6684 1.6684 1.8406 1.8406 1.9112 1.9112 2.0756 2.0756 2.1672 2.1672 2.2821 2.2821 5.1063 5.1063 5.3826 5.3826 6.5669 6.5669 7.0239 7.0239 7.2414 7.2414 7.7274 7.7274 9.4957 9.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4321-0.4708 ( 11713 PWs) bands (ev): -21.1245 -21.1245 -21.1227 -21.1227 -21.1179 -21.1179 -21.1161 -21.1161 -18.1735 -18.1735 -18.1660 -18.1660 -18.1568 -18.1568 -18.1488 -18.1488 -18.1274 -18.1274 -18.1247 -18.1247 -11.7213 -11.7213 -11.4146 -11.4146 -11.0880 -11.0880 -10.9911 -10.9911 -10.8432 -10.8432 -10.7644 -10.7644 -7.0512 -7.0512 -6.4808 -6.4808 -1.4999 -1.4999 -1.0779 -1.0779 -0.8129 -0.8129 -0.6522 -0.6522 -0.2468 -0.2468 0.1186 0.1186 0.5675 0.5675 0.8716 0.8716 0.9884 0.9884 1.3071 1.3071 1.4671 1.4671 1.5375 1.5375 1.6172 1.6172 1.7687 1.7687 1.9093 1.9093 1.9987 1.9987 2.2332 2.2332 2.5746 2.5746 5.0219 5.0219 5.4181 5.4181 6.5422 6.5422 7.1413 7.1413 7.2242 7.2242 7.5926 7.5926 9.7855 9.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4330 0.0942 ( 11723 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1178 -21.1178 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1488 -18.1488 -18.1282 -18.1282 -18.1238 -18.1238 -11.7436 -11.7436 -11.4512 -11.4512 -11.0935 -11.0935 -10.9163 -10.9163 -10.8329 -10.8329 -10.7686 -10.7686 -6.9798 -6.9798 -6.5752 -6.5752 -1.4645 -1.4645 -1.1948 -1.1948 -0.8219 -0.8219 -0.6119 -0.6119 -0.2503 -0.2503 0.0095 0.0095 0.7592 0.7592 0.9898 0.9898 1.0748 1.0748 1.1743 1.1743 1.3017 1.3017 1.5065 1.5065 1.5855 1.5855 1.7909 1.7909 1.8868 1.8868 1.9808 1.9808 2.3569 2.3569 2.5618 2.5618 5.0736 5.0736 5.4619 5.4619 6.5980 6.5980 6.9897 6.9897 7.2839 7.2839 7.5717 7.5717 9.6616 9.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4330 0.3766 ( 11724 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1177 -21.1177 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1488 -18.1488 -18.1282 -18.1282 -18.1238 -18.1238 -11.6936 -11.6936 -11.4165 -11.4165 -11.1076 -11.1076 -11.0305 -11.0305 -10.8251 -10.8251 -10.7596 -10.7596 -6.9734 -6.9734 -6.5549 -6.5549 -1.3863 -1.3863 -1.1370 -1.1370 -0.7987 -0.7987 -0.5575 -0.5575 -0.2231 -0.2231 0.1324 0.1324 0.6137 0.6137 0.8298 0.8298 1.0064 1.0064 1.1504 1.1504 1.3593 1.3593 1.4909 1.4909 1.6253 1.6253 1.6940 1.6940 1.8199 1.8199 1.8839 1.8839 2.3863 2.3863 2.5365 2.5365 5.1639 5.1639 5.4816 5.4816 6.7532 6.7532 7.1319 7.1319 7.3436 7.3436 7.5948 7.5948 9.7995 9.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4330-0.4705 ( 11700 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1177 -21.1177 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1487 -18.1487 -18.1281 -18.1281 -18.1238 -18.1238 -11.6719 -11.6719 -11.3925 -11.3925 -11.1180 -11.1180 -11.0542 -11.0542 -10.8584 -10.8584 -10.7472 -10.7472 -6.9846 -6.9846 -6.5552 -6.5552 -1.3503 -1.3503 -1.0918 -1.0918 -0.8334 -0.8334 -0.5655 -0.5655 -0.1868 -0.1868 0.1746 0.1746 0.5695 0.5695 0.9125 0.9125 0.9899 0.9899 1.2479 1.2479 1.3387 1.3387 1.4977 1.4977 1.6205 1.6205 1.7181 1.7181 1.8825 1.8825 1.9698 1.9698 2.2317 2.2317 2.4060 2.4060 5.0658 5.0658 5.4879 5.4879 6.6144 6.6144 7.0189 7.0189 7.3439 7.3439 7.7017 7.7017 9.5904 9.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4330-0.1881 ( 11698 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1177 -21.1177 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1487 -18.1487 -18.1282 -18.1282 -18.1238 -18.1238 -11.7259 -11.7259 -11.4327 -11.4327 -11.0891 -11.0891 -10.9428 -10.9428 -10.8771 -10.8771 -10.7479 -10.7479 -6.9906 -6.9906 -6.5757 -6.5757 -1.3904 -1.3904 -1.1839 -1.1839 -0.9196 -0.9196 -0.5861 -0.5861 -0.2182 -0.2182 0.1349 0.1349 0.6167 0.6167 0.9563 0.9563 1.1662 1.1662 1.3230 1.3230 1.3578 1.3578 1.5003 1.5003 1.6215 1.6215 1.7408 1.7408 1.9640 1.9640 2.0498 2.0498 2.1891 2.1891 2.4230 2.4230 4.9804 4.9804 5.4338 5.4338 6.4928 6.4928 6.9186 6.9186 7.2926 7.2926 7.6423 7.6423 9.7036 9.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1447 0.0000 ( 11729 PWs) bands (ev): -21.1244 -21.1244 -21.1227 -21.1227 -21.1182 -21.1182 -21.1159 -21.1159 -18.1703 -18.1703 -18.1649 -18.1649 -18.1588 -18.1588 -18.1508 -18.1508 -18.1306 -18.1306 -18.1221 -18.1221 -11.9208 -11.9208 -11.2450 -11.2450 -11.0528 -11.0528 -10.9475 -10.9475 -10.8042 -10.8042 -10.7711 -10.7711 -7.2650 -7.2650 -6.3776 -6.3776 -1.5715 -1.5715 -1.0937 -1.0937 -0.9132 -0.9132 -0.7869 -0.7869 -0.1102 -0.1102 0.2825 0.2825 0.7208 0.7208 0.9186 0.9186 1.0411 1.0411 1.2233 1.2233 1.3368 1.3368 1.4921 1.4921 1.6288 1.6288 1.7836 1.7836 1.9541 1.9541 2.1095 2.1095 2.3188 2.3188 2.4583 2.4583 4.9214 4.9214 5.6599 5.6599 6.4573 6.4573 6.8351 6.8351 7.2715 7.2715 7.7712 7.7712 9.2147 9.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1447 0.2824 ( 11730 PWs) bands (ev): -21.1245 -21.1245 -21.1227 -21.1227 -21.1182 -21.1182 -21.1159 -21.1159 -18.1702 -18.1702 -18.1648 -18.1648 -18.1589 -18.1589 -18.1508 -18.1508 -18.1306 -18.1306 -18.1221 -18.1221 -11.8756 -11.8756 -11.2285 -11.2285 -11.0634 -11.0634 -11.0227 -11.0227 -10.8042 -10.8042 -10.7732 -10.7732 -7.2656 -7.2656 -6.3402 -6.3402 -1.4931 -1.4931 -1.1365 -1.1365 -0.8404 -0.8404 -0.7161 -0.7161 -0.2002 -0.2002 0.2554 0.2554 0.7700 0.7700 0.9599 0.9599 1.1217 1.1217 1.1845 1.1845 1.3287 1.3287 1.4168 1.4168 1.5886 1.5886 1.7025 1.7025 1.8735 1.8735 1.9595 1.9595 2.2977 2.2977 2.5737 2.5737 4.9039 4.9039 5.7270 5.7270 6.5224 6.5224 6.8971 6.8971 7.3566 7.3566 7.7329 7.7329 9.5227 9.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1447-0.5647 ( 11730 PWs) bands (ev): -21.1245 -21.1245 -21.1226 -21.1226 -21.1182 -21.1182 -21.1159 -21.1159 -18.1702 -18.1702 -18.1648 -18.1648 -18.1589 -18.1589 -18.1508 -18.1508 -18.1306 -18.1306 -18.1221 -18.1221 -11.8228 -11.8228 -11.1865 -11.1865 -11.1411 -11.1411 -11.0633 -11.0633 -10.8044 -10.8044 -10.7754 -10.7754 -7.2662 -7.2662 -6.3032 -6.3032 -1.4811 -1.4811 -1.0815 -1.0815 -0.7563 -0.7563 -0.6448 -0.6448 -0.2567 -0.2567 0.2774 0.2774 0.6785 0.6785 1.0172 1.0172 1.0611 1.0611 1.1189 1.1189 1.3026 1.3026 1.3792 1.3792 1.5223 1.5223 1.6573 1.6573 1.8258 1.8258 1.9468 1.9468 2.3764 2.3764 2.5854 2.5854 4.8798 4.8798 5.7554 5.7554 6.5667 6.5667 6.9847 6.9847 7.4207 7.4207 7.7361 7.7361 9.8157 9.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.1447-0.2824 ( 11730 PWs) bands (ev): -21.1245 -21.1245 -21.1227 -21.1227 -21.1182 -21.1182 -21.1159 -21.1159 -18.1702 -18.1702 -18.1648 -18.1648 -18.1589 -18.1589 -18.1508 -18.1508 -18.1306 -18.1306 -18.1221 -18.1221 -11.8756 -11.8756 -11.2285 -11.2285 -11.0634 -11.0634 -11.0227 -11.0227 -10.8042 -10.8042 -10.7732 -10.7732 -7.2656 -7.2656 -6.3402 -6.3402 -1.4931 -1.4931 -1.1365 -1.1365 -0.8404 -0.8404 -0.7161 -0.7161 -0.2002 -0.2002 0.2554 0.2554 0.7700 0.7700 0.9599 0.9599 1.1217 1.1217 1.1845 1.1845 1.3287 1.3287 1.4168 1.4168 1.5886 1.5886 1.7025 1.7025 1.8735 1.8735 1.9595 1.9595 2.2977 2.2977 2.5737 2.5737 4.9039 4.9039 5.7270 5.7270 6.5224 6.5224 6.8971 6.8971 7.3566 7.3566 7.7329 7.7329 9.5227 9.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.2874 0.1884 ( 11734 PWs) bands (ev): -21.1243 -21.1243 -21.1230 -21.1230 -21.1177 -21.1177 -21.1163 -21.1163 -18.1715 -18.1715 -18.1697 -18.1697 -18.1531 -18.1531 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7599 -11.7599 -11.4149 -11.4149 -11.0690 -11.0690 -10.9054 -10.9054 -10.8561 -10.8561 -10.8077 -10.8077 -7.0482 -7.0482 -6.4805 -6.4805 -1.3895 -1.3895 -1.1137 -1.1137 -0.8025 -0.8025 -0.7476 -0.7476 -0.4223 -0.4223 0.1256 0.1256 0.6699 0.6699 0.8828 0.8828 1.1980 1.1980 1.2808 1.2808 1.3903 1.3903 1.4061 1.4061 1.5579 1.5579 1.6228 1.6228 1.8175 1.8175 1.9757 1.9757 2.4677 2.4677 2.5970 2.5970 5.0904 5.0904 5.5159 5.5159 6.7055 6.7055 7.0772 7.0772 7.2969 7.2969 7.5615 7.5615 9.8570 9.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.2874 0.4708 ( 11706 PWs) bands (ev): -21.1243 -21.1243 -21.1230 -21.1230 -21.1177 -21.1177 -21.1162 -21.1162 -18.1714 -18.1714 -18.1696 -18.1696 -18.1531 -18.1531 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7413 -11.7413 -11.3851 -11.3851 -11.0841 -11.0841 -10.9819 -10.9819 -10.8406 -10.8406 -10.7885 -10.7885 -7.0578 -7.0578 -6.4835 -6.4835 -1.4436 -1.4436 -1.0729 -1.0729 -0.8001 -0.8001 -0.6585 -0.6585 -0.3486 -0.3486 0.2212 0.2212 0.7108 0.7108 0.8096 0.8096 0.9313 0.9313 1.3085 1.3085 1.4499 1.4499 1.5047 1.5047 1.6234 1.6234 1.7459 1.7459 1.8423 1.8423 1.9794 1.9794 2.2788 2.2788 2.4960 2.4960 5.0962 5.0962 5.4781 5.4781 6.6664 6.6664 7.0253 7.0253 7.2859 7.2859 7.5814 7.5814 9.6194 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.2874-0.3763 ( 11700 PWs) bands (ev): -21.1243 -21.1243 -21.1230 -21.1230 -21.1176 -21.1176 -21.1162 -21.1162 -18.1715 -18.1715 -18.1696 -18.1696 -18.1530 -18.1530 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7174 -11.7174 -11.3630 -11.3630 -11.1243 -11.1243 -10.9819 -10.9819 -10.8631 -10.8631 -10.7806 -10.7806 -7.0672 -7.0672 -6.4865 -6.4865 -1.4770 -1.4770 -1.0825 -1.0825 -0.7057 -0.7057 -0.6271 -0.6271 -0.2591 -0.2591 0.3150 0.3150 0.6586 0.6586 0.6761 0.6761 1.0477 1.0477 1.2559 1.2559 1.4018 1.4018 1.5588 1.5588 1.6417 1.6417 1.8097 1.8097 1.9298 1.9298 2.0490 2.0490 2.2251 2.2251 2.2296 2.2296 5.1312 5.1312 5.3612 5.3612 6.7239 6.7239 6.8851 6.8851 7.3158 7.3158 7.6329 7.6329 9.3958 9.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0010 0.0942 ( 11723 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1178 -21.1178 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1488 -18.1488 -18.1282 -18.1282 -18.1238 -18.1238 -11.7436 -11.7436 -11.4512 -11.4512 -11.0935 -11.0935 -10.9163 -10.9163 -10.8329 -10.8329 -10.7686 -10.7686 -6.9798 -6.9798 -6.5752 -6.5752 -1.4645 -1.4645 -1.1948 -1.1948 -0.8219 -0.8219 -0.6119 -0.6119 -0.2503 -0.2503 0.0095 0.0095 0.7592 0.7592 0.9898 0.9898 1.0748 1.0748 1.1743 1.1743 1.3017 1.3017 1.5065 1.5065 1.5855 1.5855 1.7909 1.7909 1.8868 1.8868 1.9808 1.9808 2.3569 2.3569 2.5618 2.5618 5.0736 5.0736 5.4619 5.4619 6.5980 6.5980 6.9897 6.9897 7.2839 7.2839 7.5717 7.5717 9.6615 9.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0010 0.3766 ( 11724 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1177 -21.1177 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1488 -18.1488 -18.1282 -18.1282 -18.1238 -18.1238 -11.6936 -11.6936 -11.4165 -11.4165 -11.1076 -11.1076 -11.0305 -11.0305 -10.8251 -10.8251 -10.7596 -10.7596 -6.9734 -6.9734 -6.5549 -6.5549 -1.3863 -1.3863 -1.1370 -1.1370 -0.7987 -0.7987 -0.5575 -0.5575 -0.2231 -0.2231 0.1324 0.1324 0.6137 0.6137 0.8298 0.8298 1.0064 1.0064 1.1504 1.1504 1.3593 1.3593 1.4909 1.4909 1.6253 1.6253 1.6940 1.6940 1.8199 1.8199 1.8839 1.8839 2.3863 2.3863 2.5365 2.5365 5.1639 5.1639 5.4816 5.4816 6.7532 6.7532 7.1319 7.1319 7.3436 7.3436 7.5948 7.5948 9.7995 9.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0010-0.4705 ( 11700 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1177 -21.1177 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1487 -18.1487 -18.1281 -18.1281 -18.1238 -18.1238 -11.6719 -11.6719 -11.3925 -11.3925 -11.1180 -11.1180 -11.0542 -11.0542 -10.8584 -10.8584 -10.7472 -10.7472 -6.9846 -6.9846 -6.5552 -6.5552 -1.3503 -1.3503 -1.0918 -1.0918 -0.8334 -0.8334 -0.5655 -0.5655 -0.1868 -0.1868 0.1746 0.1746 0.5695 0.5695 0.9125 0.9125 0.9899 0.9899 1.2479 1.2479 1.3387 1.3387 1.4977 1.4977 1.6205 1.6205 1.7181 1.7181 1.8825 1.8825 1.9698 1.9698 2.2317 2.2317 2.4060 2.4060 5.0658 5.0658 5.4879 5.4879 6.6144 6.6144 7.0189 7.0189 7.3439 7.3439 7.7017 7.7017 9.5904 9.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0010-0.1881 ( 11698 PWs) bands (ev): -21.1245 -21.1245 -21.1228 -21.1228 -21.1177 -21.1177 -21.1161 -21.1161 -18.1732 -18.1732 -18.1644 -18.1644 -18.1589 -18.1589 -18.1487 -18.1487 -18.1282 -18.1282 -18.1238 -18.1238 -11.7259 -11.7259 -11.4327 -11.4327 -11.0891 -11.0891 -10.9428 -10.9428 -10.8771 -10.8771 -10.7479 -10.7479 -6.9906 -6.9906 -6.5757 -6.5757 -1.3904 -1.3904 -1.1839 -1.1839 -0.9196 -0.9196 -0.5861 -0.5861 -0.2182 -0.2182 0.1349 0.1349 0.6167 0.6167 0.9563 0.9563 1.1662 1.1662 1.3230 1.3230 1.3578 1.3578 1.5003 1.5003 1.6215 1.6215 1.7408 1.7408 1.9640 1.9640 2.0498 2.0498 2.1891 2.1891 2.4230 2.4230 4.9804 4.9804 5.4338 5.4338 6.4928 6.4928 6.9186 6.9186 7.2926 7.2926 7.6423 7.6423 9.7036 9.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.8641 0.3768 ( 11736 PWs) bands (ev): -21.1242 -21.1242 -21.1235 -21.1235 -21.1168 -21.1168 -21.1168 -21.1168 -18.1702 -18.1702 -18.1688 -18.1688 -18.1559 -18.1559 -18.1505 -18.1505 -18.1287 -18.1287 -18.1232 -18.1232 -11.7054 -11.7054 -11.5263 -11.5263 -11.0882 -11.0882 -10.9239 -10.9239 -10.7966 -10.7966 -10.7581 -10.7581 -6.8688 -6.8688 -6.7128 -6.7128 -1.5970 -1.5970 -0.9933 -0.9933 -0.8775 -0.8775 -0.6915 -0.6915 -0.2653 -0.2653 0.3282 0.3282 0.6693 0.6693 0.7990 0.7990 1.0633 1.0633 1.1890 1.1890 1.3565 1.3565 1.4641 1.4641 1.6044 1.6044 1.7822 1.7822 2.0711 2.0711 2.0847 2.0847 2.2836 2.2836 2.4818 2.4818 5.2020 5.2020 5.3207 5.3207 6.6197 6.6197 6.6899 6.6899 7.3816 7.3816 7.4987 7.4987 9.4641 9.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.8641 0.6592 ( 11720 PWs) bands (ev): -21.1243 -21.1243 -21.1234 -21.1234 -21.1168 -21.1168 -21.1167 -21.1167 -18.1701 -18.1701 -18.1688 -18.1688 -18.1559 -18.1559 -18.1505 -18.1505 -18.1287 -18.1287 -18.1232 -18.1232 -11.6451 -11.6451 -11.5155 -11.5155 -11.0909 -11.0909 -11.0072 -11.0072 -10.8058 -10.8058 -10.7620 -10.7620 -6.8664 -6.8664 -6.6867 -6.6867 -1.4594 -1.4594 -0.9901 -0.9901 -0.8406 -0.8406 -0.6186 -0.6186 -0.3830 -0.3830 0.2713 0.2713 0.6943 0.6943 0.9865 0.9865 1.0247 1.0247 1.1879 1.1879 1.2846 1.2846 1.4602 1.4602 1.5781 1.5781 1.7074 1.7074 1.9101 1.9101 1.9505 1.9505 2.2706 2.2706 2.5221 2.5221 5.1354 5.1354 5.4528 5.4528 6.6919 6.6919 6.9018 6.9018 7.3868 7.3868 7.5207 7.5207 9.6850 9.6850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.8641-0.1879 ( 11702 PWs) bands (ev): -21.1243 -21.1243 -21.1234 -21.1234 -21.1167 -21.1167 -21.1167 -21.1167 -18.1700 -18.1700 -18.1688 -18.1688 -18.1560 -18.1560 -18.1505 -18.1505 -18.1287 -18.1287 -18.1232 -18.1232 -11.5647 -11.5647 -11.5040 -11.5040 -11.1101 -11.1101 -11.0959 -11.0959 -10.8053 -10.8053 -10.7740 -10.7740 -6.8639 -6.8639 -6.6612 -6.6612 -1.3148 -1.3148 -0.9861 -0.9861 -0.8311 -0.8311 -0.4977 -0.4977 -0.4257 -0.4257 0.2383 0.2383 0.7771 0.7771 0.7930 0.7930 0.9738 0.9738 1.0759 1.0759 1.3311 1.3311 1.5340 1.5340 1.5358 1.5358 1.7470 1.7470 1.7733 1.7733 1.9013 1.9013 2.2600 2.2600 2.5149 2.5149 5.0853 5.0853 5.5008 5.5008 6.8287 6.8287 6.9883 6.9883 7.3680 7.3680 7.6838 7.6838 9.8931 9.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.0960 ev ! total energy = -488.90018401 Ry Harris-Foulkes estimate = -488.90018396 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -255.46671132 Ry hartree contribution = 154.98943634 Ry xc contribution = -116.73282718 Ry ewald contribution = -271.69008184 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BiBr3.save init_run : 17.65s CPU 32.38s WALL ( 1 calls) electrons : 420.20s CPU 425.95s WALL ( 1 calls) Called by init_run: wfcinit : 8.87s CPU 11.47s WALL ( 1 calls) potinit : 0.86s CPU 3.16s WALL ( 1 calls) Called by electrons: c_bands : 350.58s CPU 352.54s WALL ( 12 calls) sum_band : 61.39s CPU 62.58s WALL ( 12 calls) v_of_rho : 0.68s CPU 2.00s WALL ( 12 calls) v_h : 0.05s CPU 0.10s WALL ( 12 calls) v_xc : 0.62s CPU 1.30s WALL ( 12 calls) newd : 7.69s CPU 8.06s WALL ( 12 calls) mix_rho : 0.55s CPU 1.61s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.59s CPU 2.19s WALL ( 900 calls) cegterg : 340.68s CPU 342.37s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.29s WALL ( 432 calls) addusdens : 4.14s CPU 4.26s WALL ( 12 calls) Called by *egterg: h_psi : 211.15s CPU 213.18s WALL ( 1841 calls) s_psi : 13.10s CPU 13.28s WALL ( 1841 calls) g_psi : 0.37s CPU 0.47s WALL ( 1373 calls) cdiaghg : 65.37s CPU 65.16s WALL ( 1769 calls) cegterg:over : 22.86s CPU 22.67s WALL ( 1373 calls) cegterg:upda : 8.43s CPU 8.81s WALL ( 1373 calls) cegterg:last : 4.49s CPU 4.59s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 181.80s CPU 182.91s WALL ( 1841 calls) h_psi:vnl : 28.24s CPU 29.03s WALL ( 1841 calls) add_vuspsi : 10.85s CPU 11.37s WALL ( 1841 calls) General routines calbec : 24.19s CPU 24.21s WALL ( 2273 calls) fft : 1.33s CPU 2.81s WALL ( 366 calls) ffts : 0.08s CPU 0.08s WALL ( 96 calls) fftw : 204.30s CPU 202.02s WALL ( 437772 calls) interpolate : 0.29s CPU 0.32s WALL ( 96 calls) Parallel routines fft_scatter : 114.51s CPU 113.92s WALL ( 438234 calls) PWSCF : 7m32.42s CPU 8m40.23s WALL This run was terminated on: 22:10:34 21May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=