Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:53:24 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 35 10 4495 1289 202 Max 82 36 11 4503 1318 207 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.44 Mb ( 338, 86) NL pseudopotentials 0.39 Mb ( 169, 152) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4498) G-vector shells 0.03 Mb ( 4437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 338, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) 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 7.6 secs per-process dynamical memory: 58.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 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 = 1.3 total cpu time spent up to now is 39.6 secs total energy = -488.68398104 Ry Harris-Foulkes estimate = -489.03898455 Ry estimated scf accuracy < 0.46994017 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 3.1 total cpu time spent up to now is 59.1 secs total energy = -488.76336749 Ry Harris-Foulkes estimate = -489.05831107 Ry estimated scf accuracy < 0.59731629 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 75.2 secs total energy = -488.89779952 Ry Harris-Foulkes estimate = -488.90165107 Ry estimated scf accuracy < 0.00925085 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 6.7 total cpu time spent up to now is 99.2 secs total energy = -488.89989730 Ry Harris-Foulkes estimate = -488.90034692 Ry estimated scf accuracy < 0.00101536 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.6 total cpu time spent up to now is 118.0 secs total energy = -488.90012149 Ry Harris-Foulkes estimate = -488.90023832 Ry estimated scf accuracy < 0.00024017 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 2.2 total cpu time spent up to now is 134.1 secs total energy = -488.90018090 Ry Harris-Foulkes estimate = -488.90018484 Ry estimated scf accuracy < 0.00001118 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 150.5 secs total energy = -488.90018381 Ry Harris-Foulkes estimate = -488.90018395 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-10, avg # of iterations = 2.2 total cpu time spent up to now is 168.3 secs total energy = -488.90018399 Ry Harris-Foulkes estimate = -488.90018399 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 185.9 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 -21.1157 -21.1157 -18.1680 -18.1680 -18.1630 -18.1630 -18.1611 -18.1611 -18.1520 -18.1520 -18.1320 -18.1320 -18.1214 -18.1214 -12.0261 -12.0261 -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 -1.0625 -1.0625 -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 1.7981 1.7981 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 8.0080 8.0080 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 -18.1629 -18.1629 -18.1611 -18.1611 -18.1520 -18.1520 -18.1320 -18.1320 -18.1214 -18.1214 -11.9814 -11.9814 -11.0996 -11.0996 -11.0211 -11.0211 -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 1.6996 1.6996 1.7541 1.7541 1.9292 1.9292 2.3982 2.3982 2.4909 2.4909 4.6844 4.6844 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 -18.1214 -18.1214 -11.9294 -11.9294 -11.1653 -11.1653 -11.0380 -11.0380 -11.0033 -11.0033 -10.8090 -10.8090 -10.7841 -10.7841 -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 2.0117 2.0117 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 9.5812 9.5812 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 -18.1712 -18.1712 -18.1652 -18.1652 -18.1575 -18.1575 -18.1507 -18.1507 -18.1303 -18.1303 -18.1224 -18.1224 -11.9270 -11.9270 -11.1904 -11.1904 -11.0518 -11.0518 -10.9508 -10.9508 -10.8329 -10.8329 -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 1.3420 1.3420 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 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1224 -18.1224 -11.9085 -11.9085 -11.1741 -11.1741 -11.0730 -11.0730 -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 7.8446 7.8446 9.3226 9.3226 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): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1158 -21.1158 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.8476 -11.8476 -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 0.6859 0.6859 0.8622 0.8622 0.9619 0.9619 1.2727 1.2727 1.3585 1.3585 1.5065 1.5065 1.5770 1.5770 1.7134 1.7134 1.8595 1.8595 1.9882 1.9882 2.3477 2.3477 2.4441 2.4441 4.8752 4.8752 5.7424 5.7424 6.5284 6.5284 6.9239 6.9239 7.3295 7.3295 7.7541 7.7541 9.7641 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): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1158 -21.1158 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.8702 -11.8702 -11.2049 -11.2049 -11.0648 -11.0648 -11.0420 -11.0420 -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 0.5837 0.5837 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 2.4229 2.4229 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 -21.1162 -21.1162 -18.1715 -18.1715 -18.1696 -18.1696 -18.1531 -18.1531 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7599 -11.7599 -11.4149 -11.4149 -11.0689 -11.0689 -10.9054 -10.9054 -10.8560 -10.8560 -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 0.8829 0.8829 1.1980 1.1980 1.2809 1.2809 1.3903 1.3903 1.4061 1.4061 1.5580 1.5580 1.6228 1.6228 1.8175 1.8175 1.9757 1.9757 2.4678 2.4678 2.5971 2.5971 5.0904 5.0904 5.5159 5.5159 6.7054 6.7054 7.0772 7.0772 7.2969 7.2969 7.5615 7.5615 9.8570 9.8570 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): -21.1242 -21.1242 -21.1230 -21.1230 -21.1176 -21.1176 -21.1162 -21.1162 -18.1714 -18.1714 -18.1696 -18.1696 -18.1530 -18.1530 -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 -6.4836 -6.4836 -1.4436 -1.4436 -1.0729 -1.0729 -0.8000 -0.8000 -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 1.8424 1.8424 1.9795 1.9795 2.2789 2.2789 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 -18.1714 -18.1714 -18.1696 -18.1696 -18.1530 -18.1530 -18.1509 -18.1509 -18.1273 -18.1273 -18.1247 -18.1247 -11.7174 -11.7174 -11.3630 -11.3630 -11.1242 -11.1242 -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 1.0478 1.0478 1.2560 1.2560 1.4018 1.4018 1.5589 1.5589 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 9.3958 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 -18.1712 -18.1712 -18.1652 -18.1652 -18.1575 -18.1575 -18.1507 -18.1507 -18.1303 -18.1303 -18.1224 -18.1224 -11.9270 -11.9270 -11.1904 -11.1904 -11.0518 -11.0518 -10.9508 -10.9508 -10.8329 -10.8329 -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 1.3420 1.3420 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 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1224 -18.1224 -11.9085 -11.9085 -11.1741 -11.1741 -11.0730 -11.0730 -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 7.8446 7.8446 9.3226 9.3226 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): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1158 -21.1158 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.8476 -11.8476 -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 0.6859 0.6859 0.8622 0.8622 0.9619 0.9619 1.2727 1.2727 1.3585 1.3585 1.5065 1.5065 1.5770 1.5770 1.7134 1.7134 1.8595 1.8595 1.9882 1.9882 2.3477 2.3477 2.4441 2.4441 4.8752 4.8752 5.7424 5.7424 6.5284 6.5284 6.9239 6.9239 7.3295 7.3295 7.7541 7.7541 9.7641 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): -21.1244 -21.1244 -21.1224 -21.1224 -21.1185 -21.1185 -21.1158 -21.1158 -18.1712 -18.1712 -18.1652 -18.1652 -18.1574 -18.1574 -18.1507 -18.1507 -18.1303 -18.1303 -18.1225 -18.1225 -11.8702 -11.8702 -11.2049 -11.2049 -11.0648 -11.0648 -11.0420 -11.0420 -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 0.5837 0.5837 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 2.4229 2.4229 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 -21.1179 -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 -11.7662 -11.7662 -11.3896 -11.3896 -11.0980 -11.0980 -10.9047 -10.9047 -10.8745 -10.8745 -10.7799 -10.7799 -7.0459 -7.0459 -6.4834 -6.4834 -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 1.3718 1.3718 1.5097 1.5097 1.5909 1.5909 1.6738 1.6738 1.8110 1.8110 1.9595 1.9595 2.4276 2.4276 2.6406 2.6406 4.9770 4.9770 5.5405 5.5405 6.6269 6.6269 7.1451 7.1451 7.3498 7.3498 7.5919 7.5919 9.8951 9.8951 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 -21.1227 -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 -18.1246 -18.1246 -11.7676 -11.7676 -11.3070 -11.3070 -11.1271 -11.1271 -10.9707 -10.9707 -10.8920 -10.8920 -10.7564 -10.7564 -7.0583 -7.0583 -6.4931 -6.4931 -1.2968 -1.2968 -1.1678 -1.1678 -0.9053 -0.9053 -0.5681 -0.5681 -0.2336 -0.2336 0.0578 0.0578 0.7063 0.7063 0.8464 0.8464 1.0910 1.0910 1.2275 1.2275 1.4065 1.4065 1.5048 1.5048 1.5844 1.5844 1.7601 1.7601 1.8148 1.8148 1.9489 1.9489 2.3345 2.3345 2.4221 2.4221 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 9.6066 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 -18.1567 -18.1567 -18.1487 -18.1487 -18.1274 -18.1274 -18.1246 -18.1246 -11.7221 -11.7221 -11.3440 -11.3440 -11.1376 -11.1376 -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 -0.7581 -0.7581 -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 9.4957 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 -21.1160 -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 -11.7212 -11.7212 -11.4146 -11.4146 -11.0879 -11.0879 -10.9911 -10.9911 -10.8431 -10.8431 -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 1.3072 1.3072 1.4671 1.4671 1.5375 1.5375 1.6172 1.6172 1.7688 1.7688 1.9094 1.9094 1.9987 1.9987 2.2333 2.2333 2.5746 2.5746 5.0219 5.0219 5.4181 5.4181 6.5422 6.5422 7.1413 7.1413 7.2242 7.2242 7.5925 7.5925 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 -21.1177 -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 -11.7436 -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 0.0096 0.0096 0.7592 0.7592 0.9898 0.9898 1.0749 1.0749 1.1743 1.1743 1.3018 1.3018 1.5065 1.5065 1.5855 1.5855 1.7909 1.7909 1.8868 1.8868 1.9809 1.9809 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 7.5716 7.5716 9.6615 9.6615 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 -18.1281 -18.1281 -18.1238 -18.1238 -11.6936 -11.6936 -11.4165 -11.4165 -11.1075 -11.1075 -11.0304 -11.0304 -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 1.6254 1.6254 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 9.7996 9.7997 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 -21.1160 -21.1160 -18.1731 -18.1731 -18.1644 -18.1644 -18.1588 -18.1588 -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 1.7182 1.7182 1.8825 1.8825 1.9698 1.9698 2.2318 2.2318 2.4060 2.4060 5.0658 5.0658 5.4880 5.4880 6.6144 6.6144 7.0189 7.0189 7.3439 7.3439 7.7017 7.7017 9.5903 9.5903 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 -21.1160 -21.1160 -18.1732 -18.1732 -18.1643 -18.1643 -18.1588 -18.1588 -18.1487 -18.1487 -18.1281 -18.1281 -18.1238 -18.1238 -11.7259 -11.7259 -11.4327 -11.4327 -11.0891 -11.0891 -10.9428 -10.9428 -10.8770 -10.8770 -10.7478 -10.7478 -6.9906 -6.9906 -6.5757 -6.5757 -1.3904 -1.3904 -1.1839 -1.1839 -0.9196 -0.9196 -0.5860 -0.5860 -0.2182 -0.2182 0.1349 0.1349 0.6168 0.6168 0.9563 0.9563 1.1663 1.1663 1.3230 1.3230 1.3578 1.3578 1.5003 1.5003 1.6215 1.6215 1.7408 1.7408 1.9640 1.9640 2.0499 2.0499 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 = 0.2500-0.1447 0.0000 ( 11729 PWs) bands (ev): -21.1244 -21.1244 -21.1226 -21.1226 -21.1182 -21.1182 -21.1159 -21.1159 -18.1702 -18.1702 -18.1648 -18.1648 -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 0.7209 0.7209 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 7.2714 7.2714 7.7712 7.7712 9.2146 9.2146 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): -21.1244 -21.1244 -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 -11.8755 -11.8755 -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 -1.1364 -1.1364 -0.8404 -0.8404 -0.7161 -0.7161 -0.2002 -0.2002 0.2555 0.2555 0.7701 0.7701 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 1.9596 1.9596 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): -21.1244 -21.1244 -21.1226 -21.1226 -21.1182 -21.1182 -21.1159 -21.1159 -18.1702 -18.1702 -18.1648 -18.1648 -18.1588 -18.1588 -18.1508 -18.1508 -18.1306 -18.1306 -18.1221 -18.1221 -11.8227 -11.8227 -11.1865 -11.1865 -11.1411 -11.1411 -11.0632 -11.0632 -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 1.0173 1.0173 1.0611 1.0611 1.1189 1.1189 1.3026 1.3026 1.3792 1.3792 1.5223 1.5223 1.6574 1.6574 1.8259 1.8259 1.9469 1.9469 2.3765 2.3765 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): -21.1244 -21.1244 -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 -11.8755 -11.8755 -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 -1.1364 -1.1364 -0.8404 -0.8404 -0.7161 -0.7161 -0.2002 -0.2002 0.2555 0.2555 0.7701 0.7701 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 1.9596 1.9596 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 -21.1162 -21.1162 -18.1715 -18.1715 -18.1696 -18.1696 -18.1531 -18.1531 -18.1510 -18.1510 -18.1274 -18.1274 -18.1247 -18.1247 -11.7599 -11.7599 -11.4149 -11.4149 -11.0689 -11.0689 -10.9054 -10.9054 -10.8560 -10.8560 -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 0.8829 0.8829 1.1980 1.1980 1.2809 1.2809 1.3903 1.3903 1.4061 1.4061 1.5580 1.5580 1.6228 1.6228 1.8175 1.8175 1.9757 1.9757 2.4678 2.4678 2.5971 2.5971 5.0904 5.0904 5.5159 5.5159 6.7054 6.7054 7.0772 7.0772 7.2969 7.2969 7.5615 7.5615 9.8570 9.8570 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): -21.1242 -21.1242 -21.1230 -21.1230 -21.1176 -21.1176 -21.1162 -21.1162 -18.1714 -18.1714 -18.1696 -18.1696 -18.1530 -18.1530 -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 -6.4836 -6.4836 -1.4436 -1.4436 -1.0729 -1.0729 -0.8000 -0.8000 -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 1.8424 1.8424 1.9795 1.9795 2.2789 2.2789 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 -18.1714 -18.1714 -18.1696 -18.1696 -18.1530 -18.1530 -18.1509 -18.1509 -18.1273 -18.1273 -18.1247 -18.1247 -11.7174 -11.7174 -11.3630 -11.3630 -11.1242 -11.1242 -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 1.0478 1.0478 1.2560 1.2560 1.4018 1.4018 1.5589 1.5589 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 9.3958 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 -21.1177 -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 -11.7436 -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 0.0096 0.0096 0.7592 0.7592 0.9898 0.9898 1.0749 1.0749 1.1743 1.1743 1.3018 1.3018 1.5065 1.5065 1.5855 1.5855 1.7909 1.7909 1.8868 1.8868 1.9809 1.9809 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 7.5716 7.5716 9.6615 9.6615 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 -18.1281 -18.1281 -18.1238 -18.1238 -11.6936 -11.6936 -11.4165 -11.4165 -11.1075 -11.1075 -11.0304 -11.0304 -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 1.6254 1.6254 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 9.7997 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 -21.1160 -21.1160 -18.1731 -18.1731 -18.1644 -18.1644 -18.1588 -18.1588 -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 1.7182 1.7182 1.8825 1.8825 1.9698 1.9698 2.2318 2.2318 2.4060 2.4060 5.0658 5.0658 5.4880 5.4880 6.6144 6.6144 7.0189 7.0189 7.3439 7.3439 7.7017 7.7017 9.5903 9.5903 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 -21.1160 -21.1160 -18.1732 -18.1732 -18.1643 -18.1643 -18.1588 -18.1588 -18.1487 -18.1487 -18.1281 -18.1281 -18.1238 -18.1238 -11.7259 -11.7259 -11.4327 -11.4327 -11.0891 -11.0891 -10.9428 -10.9428 -10.8770 -10.8770 -10.7478 -10.7478 -6.9906 -6.9906 -6.5757 -6.5757 -1.3904 -1.3904 -1.1839 -1.1839 -0.9196 -0.9196 -0.5860 -0.5860 -0.2182 -0.2182 0.1349 0.1349 0.6168 0.6168 0.9563 0.9563 1.1663 1.1663 1.3230 1.3230 1.3578 1.3578 1.5003 1.5003 1.6215 1.6215 1.7408 1.7408 1.9640 1.9640 2.0499 2.0499 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 =-0.5000-0.8641 0.3768 ( 11736 PWs) bands (ev): -21.1242 -21.1242 -21.1235 -21.1235 -21.1168 -21.1168 -21.1167 -21.1167 -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 -6.8689 -6.8689 -6.7128 -6.7128 -1.5970 -1.5970 -0.9933 -0.9933 -0.8775 -0.8775 -0.6914 -0.6914 -0.2653 -0.2653 0.3283 0.3283 0.6694 0.6694 0.7991 0.7991 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 2.0848 2.0848 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): -21.1242 -21.1242 -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 -11.0071 -11.0071 -10.8058 -10.8058 -10.7620 -10.7620 -6.8665 -6.8665 -6.6867 -6.6867 -1.4594 -1.4594 -0.9900 -0.9900 -0.8406 -0.8406 -0.6186 -0.6186 -0.3829 -0.3829 0.2714 0.2714 0.6943 0.6943 0.9865 0.9865 1.0247 1.0247 1.1879 1.1879 1.2846 1.2846 1.4603 1.4603 1.5781 1.5781 1.7074 1.7074 1.9101 1.9101 1.9506 1.9506 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): -21.1242 -21.1242 -21.1234 -21.1234 -21.1167 -21.1167 -21.1167 -21.1167 -18.1700 -18.1700 -18.1688 -18.1688 -18.1559 -18.1559 -18.1505 -18.1505 -18.1287 -18.1287 -18.1231 -18.1231 -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 0.7931 0.7931 0.9738 0.9738 1.0759 1.0759 1.3312 1.3312 1.5340 1.5340 1.5358 1.5358 1.7471 1.7471 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 = -488.90018400 Ry Harris-Foulkes estimate = -488.90018401 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.46652798 Ry hartree contribution = 154.98921648 Ry xc contribution = -116.73279066 Ry ewald contribution = -271.69008184 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BiBr3.save init_run : 5.23s CPU 5.39s WALL ( 1 calls) electrons : 175.96s CPU 178.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 4.65s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 152.03s CPU 153.52s WALL ( 10 calls) sum_band : 22.64s CPU 23.17s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.20s CPU 0.20s WALL ( 10 calls) newd : 0.88s CPU 1.33s WALL ( 10 calls) mix_rho : 0.14s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.22s WALL ( 756 calls) cegterg : 150.01s CPU 151.22s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.08s WALL ( 360 calls) addusdens : 0.72s CPU 1.07s WALL ( 10 calls) Called by *egterg: h_psi : 97.29s CPU 98.54s WALL ( 1524 calls) s_psi : 2.64s CPU 2.54s WALL ( 1524 calls) g_psi : 0.13s CPU 0.10s WALL ( 1128 calls) cdiaghg : 41.56s CPU 41.59s WALL ( 1452 calls) cegterg:over : 4.79s CPU 4.81s WALL ( 1128 calls) cegterg:upda : 2.89s CPU 2.94s WALL ( 1128 calls) cegterg:last : 1.16s CPU 1.20s WALL ( 360 calls) cdiaghg:chol : 1.25s CPU 1.24s WALL ( 1452 calls) cdiaghg:inve : 0.90s CPU 0.91s WALL ( 1452 calls) cdiaghg:para : 2.34s CPU 2.38s WALL ( 2904 calls) Called by h_psi: h_psi:vloc : 91.50s CPU 92.61s WALL ( 1524 calls) h_psi:vnl : 5.58s CPU 5.74s WALL ( 1524 calls) add_vuspsi : 2.50s CPU 2.58s WALL ( 1524 calls) General routines calbec : 4.22s CPU 4.30s WALL ( 1884 calls) fft : 0.59s CPU 0.59s WALL ( 304 calls) ffts : 0.06s CPU 0.05s WALL ( 80 calls) fftw : 104.62s CPU 105.86s WALL ( 383744 calls) interpolate : 0.20s CPU 0.20s WALL ( 80 calls) Parallel routines fft_scatter : 77.16s CPU 78.03s WALL ( 384128 calls) PWSCF : 3m15.32s CPU 3m21.18s WALL This run was terminated on: 1:56:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=