Program PWSCF v.5.1.1 starts on 29Jun2015 at 3:44: 1 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 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 21 17 5 1107 815 129 Max 22 18 6 1114 830 137 Sum 1027 841 249 53265 39487 6391 bravais-lattice index = 14 lattice parameter (alat) = 7.4564 a.u. unit-cell volume = 826.2816 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 7.456448 celldm(2)= 1.000000 celldm(3)= 2.116184 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.336051 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.336051 0.941844 0.000000 ) a(3) = ( 0.000000 0.000000 2.116184 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.356802 -0.000000 ) b(2) = ( 0.000000 1.061747 -0.000000 ) b(3) = ( 0.000000 0.000000 0.472549 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0580918 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1575163), wk = 0.0136054 k( 3) = ( 0.0000000 0.1516782 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1516782 0.1575163), wk = 0.0272109 k( 5) = ( 0.0000000 0.3033564 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3033564 0.1575163), wk = 0.0272109 k( 7) = ( 0.0000000 0.4550346 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4550346 0.1575163), wk = 0.0272109 k( 9) = ( 0.1428571 0.0509717 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0509717 0.1575163), wk = 0.0272109 k( 11) = ( 0.1428571 0.2026498 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2026498 0.1575163), wk = 0.0272109 k( 13) = ( 0.1428571 0.3543280 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.3543280 0.1575163), wk = 0.0272109 k( 15) = ( 0.1428571 0.5060062 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5060062 0.1575163), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4040629 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4040629 0.1575163), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2523847 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2523847 0.1575163), wk = 0.0272109 k( 21) = ( 0.1428571 -0.1007065 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1007065 0.1575163), wk = 0.0272109 k( 23) = ( 0.2857143 0.1019433 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.1019433 0.1575163), wk = 0.0272109 k( 25) = ( 0.2857143 0.2536215 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.2536215 0.1575163), wk = 0.0272109 k( 27) = ( 0.2857143 0.4052997 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.4052997 0.1575163), wk = 0.0272109 k( 29) = ( 0.2857143 0.5569779 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.5569779 0.1575163), wk = 0.0272109 k( 31) = ( 0.2857143 -0.3530913 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3530913 0.1575163), wk = 0.0272109 k( 33) = ( 0.2857143 -0.2014131 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2014131 0.1575163), wk = 0.0272109 k( 35) = ( 0.2857143 -0.0497349 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0497349 0.1575163), wk = 0.0272109 k( 37) = ( 0.4285714 0.1529150 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.1529150 0.1575163), wk = 0.0272109 k( 39) = ( 0.4285714 0.3045932 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.3045932 0.1575163), wk = 0.0272109 k( 41) = ( 0.4285714 0.4562713 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.4562713 0.1575163), wk = 0.0272109 k( 43) = ( 0.4285714 0.6079495 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.6079495 0.1575163), wk = 0.0272109 k( 45) = ( 0.4285714 -0.3021196 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.3021196 0.1575163), wk = 0.0272109 k( 47) = ( 0.4285714 -0.1504414 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.1504414 0.1575163), wk = 0.0272109 k( 49) = ( 0.4285714 0.0012368 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.0012368 0.1575163), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 21) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0272109 k( 23) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 25) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 27) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 31) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 37) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0272109 k( 39) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 41) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 43) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 45) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0272109 k( 47) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 49) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 Dense grid: 53265 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 39487 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 220, 36) NL pseudopotentials 0.16 Mb ( 110, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1114) G-vector shells 0.00 Mb ( 568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 220, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99994, renormalised to 28.00000 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 43.4 secs per-process dynamical memory: 32.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 2.6 total cpu time spent up to now is 62.8 secs total energy = -128.86500461 Ry Harris-Foulkes estimate = -128.89250066 Ry estimated scf accuracy < 0.09880939 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.1 secs total energy = -128.85340346 Ry Harris-Foulkes estimate = -128.86801115 Ry estimated scf accuracy < 0.03539810 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.9 total cpu time spent up to now is 75.6 secs total energy = -128.85545848 Ry Harris-Foulkes estimate = -128.85601377 Ry estimated scf accuracy < 0.00197031 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 5.5 total cpu time spent up to now is 85.0 secs total energy = -128.85566984 Ry Harris-Foulkes estimate = -128.85569728 Ry estimated scf accuracy < 0.00014462 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 2.1 total cpu time spent up to now is 93.2 secs total energy = -128.85569384 Ry Harris-Foulkes estimate = -128.85569744 Ry estimated scf accuracy < 0.00001570 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-08, avg # of iterations = 1.1 total cpu time spent up to now is 99.0 secs total energy = -128.85569570 Ry Harris-Foulkes estimate = -128.85569495 Ry estimated scf accuracy < 0.00000527 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 105.7 secs total energy = -128.85569618 Ry Harris-Foulkes estimate = -128.85569625 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.2 secs total energy = -128.85569626 Ry Harris-Foulkes estimate = -128.85569625 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 120.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4955 PWs) bands (ev): -14.8858 -14.8858 -14.5636 -14.5636 -11.7423 -11.7423 -11.0281 -11.0281 -3.8554 -3.8554 -2.8710 -2.8710 -1.1245 -1.1245 -1.0680 -1.0680 -0.6195 -0.6195 -0.5933 -0.5933 0.3839 0.3839 0.8674 0.8674 1.2371 1.2371 1.3307 1.3307 3.3031 3.3031 3.9861 3.9861 7.7756 7.7756 8.3948 8.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1575 ( 4928 PWs) bands (ev): -14.8146 -14.8146 -14.6549 -14.6549 -11.5593 -11.5593 -11.2041 -11.2041 -3.6478 -3.6478 -3.1748 -3.1748 -0.9742 -0.9742 -0.9470 -0.9470 -0.6091 -0.6091 -0.5956 -0.5956 0.4023 0.4023 0.6704 0.6704 1.2520 1.2520 1.2968 1.2968 3.3848 3.3848 3.7210 3.7210 8.1523 8.1523 8.5090 8.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1517-0.0000 ( 4962 PWs) bands (ev): -14.8432 -14.8428 -14.5473 -14.5472 -11.7107 -11.7105 -11.0649 -11.0647 -3.8698 -3.8469 -2.9543 -2.9354 -1.3345 -1.3098 -1.2404 -1.2189 -0.7560 -0.7429 -0.7200 -0.7129 0.5353 0.5733 0.8849 0.9288 1.1611 1.1836 1.2648 1.2795 3.2630 3.3190 3.9379 3.9751 8.1945 8.2020 8.6869 8.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1517 0.1575 ( 4941 PWs) bands (ev): -14.7772 -14.7769 -14.6304 -14.6301 -11.5454 -11.5452 -11.2239 -11.2238 -3.6709 -3.6550 -3.2206 -3.2166 -1.2708 -1.2568 -1.1024 -1.0964 -0.7380 -0.7225 -0.7211 -0.7043 0.5059 0.5384 0.7613 0.7778 1.1751 1.1825 1.2414 1.2510 3.4303 3.4513 3.7652 3.7875 8.4034 8.4119 8.7528 8.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3034-0.0000 ( 4939 PWs) bands (ev): -14.7369 -14.7363 -14.5172 -14.5170 -11.6269 -11.6265 -11.1635 -11.1632 -3.8805 -3.8382 -3.1936 -3.1521 -1.7061 -1.6958 -1.5259 -1.5108 -0.9050 -0.8965 -0.8506 -0.8375 0.6160 0.6664 0.7484 0.7997 1.0462 1.0755 1.1778 1.2094 3.4017 3.4839 3.9076 3.9706 8.9609 8.9726 9.2057 9.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3034 0.1575 ( 4938 PWs) bands (ev): -14.6863 -14.6859 -14.5769 -14.5767 -11.5092 -11.5089 -11.2780 -11.2779 -3.6946 -3.6662 -3.3233 -3.3117 -1.8062 -1.7972 -1.5601 -1.5461 -0.8864 -0.8772 -0.8435 -0.8334 0.6065 0.6405 0.8489 0.8751 1.0713 1.0893 1.2152 1.2225 3.5292 3.5668 3.7959 3.8310 9.0249 9.0371 9.2103 9.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4550-0.0000 ( 4939 PWs) bands (ev): -14.6287 -14.6283 -14.5118 -14.5116 -11.5256 -11.5253 -11.2804 -11.2802 -3.8345 -3.7960 -3.4801 -3.4406 -1.8813 -1.8597 -1.7479 -1.7243 -0.9610 -0.9519 -0.8949 -0.8855 0.4835 0.4893 0.5539 0.5650 1.0523 1.0901 1.1264 1.1682 3.6387 3.6879 3.9471 3.9891 8.9513 8.9539 9.0878 9.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4550 0.1575 ( 4932 PWs) bands (ev): -14.6005 -14.6003 -14.5421 -14.5420 -11.4649 -11.4647 -11.3424 -11.3423 -3.6561 -3.6305 -3.4435 -3.4252 -2.1149 -2.1063 -1.9715 -1.9553 -0.9707 -0.9622 -0.9322 -0.9211 0.6139 0.6423 0.7310 0.7649 1.1410 1.1795 1.2713 1.2899 3.5941 3.6211 3.7691 3.7939 9.1696 9.1746 9.2485 9.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0510-0.0000 ( 4962 PWs) bands (ev): -14.8432 -14.8428 -14.5473 -14.5472 -11.7107 -11.7105 -11.0649 -11.0647 -3.8698 -3.8469 -2.9543 -2.9354 -1.3345 -1.3098 -1.2404 -1.2189 -0.7560 -0.7429 -0.7200 -0.7129 0.5353 0.5733 0.8849 0.9288 1.1611 1.1836 1.2648 1.2795 3.2630 3.3190 3.9379 3.9751 8.1945 8.2020 8.6869 8.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0510 0.1575 ( 4941 PWs) bands (ev): -14.7772 -14.7769 -14.6304 -14.6301 -11.5454 -11.5452 -11.2239 -11.2238 -3.6709 -3.6550 -3.2206 -3.2166 -1.2708 -1.2568 -1.1024 -1.0964 -0.7380 -0.7225 -0.7211 -0.7043 0.5059 0.5384 0.7613 0.7778 1.1751 1.1825 1.2414 1.2510 3.4303 3.4513 3.7652 3.7875 8.4034 8.4119 8.7528 8.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2026-0.0000 ( 4975 PWs) bands (ev): -14.7703 -14.7697 -14.5351 -14.5350 -11.6554 -11.6550 -11.1535 -11.1532 -3.8954 -3.8556 -3.1324 -3.0944 -1.4889 -1.4830 -1.3512 -1.3457 -0.9923 -0.9911 -0.8184 -0.8179 0.6875 0.7578 0.8334 0.8934 1.0245 1.0669 1.2819 1.2996 3.3277 3.4148 3.9512 4.0124 8.6695 8.6821 9.2622 9.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2026 0.1575 ( 4949 PWs) bands (ev): -14.7165 -14.7161 -14.5995 -14.5993 -11.5278 -11.5275 -11.2775 -11.2775 -3.6989 -3.6720 -3.2962 -3.2866 -1.5909 -1.5805 -1.3301 -1.3214 -0.9536 -0.9533 -0.8664 -0.8651 0.7047 0.7238 0.9282 0.9399 1.1099 1.1188 1.2465 1.2509 3.5045 3.5440 3.8246 3.8588 8.7416 8.7448 9.0879 9.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3543-0.0000 ( 4944 PWs) bands (ev): -14.6579 -14.6573 -14.5175 -14.5175 -11.5559 -11.5555 -11.2592 -11.2590 -3.8625 -3.8169 -3.3858 -3.3409 -1.6948 -1.6746 -1.5350 -1.5093 -1.2357 -1.2150 -0.9909 -0.9863 0.5837 0.6223 0.6424 0.6869 0.9283 0.9603 1.2319 1.2491 3.5784 3.6461 3.9691 4.0219 9.4173 9.4340 9.5777 9.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3543 0.1575 ( 4924 PWs) bands (ev): -14.6245 -14.6241 -14.5544 -14.5542 -11.4819 -11.4816 -11.3337 -11.3336 -3.6736 -3.6426 -3.3981 -3.3808 -1.8986 -1.8939 -1.7245 -1.7073 -1.2202 -1.2139 -1.0770 -1.0742 0.7484 0.7646 0.8507 0.8963 1.1045 1.1383 1.2450 1.2533 3.5729 3.6115 3.7953 3.8216 9.4821 9.4929 9.5983 9.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5060-0.0000 ( 4926 PWs) bands (ev): -14.5972 -14.5972 -14.5018 -14.5015 -11.4946 -11.4946 -11.2937 -11.2935 -3.7717 -3.7657 -3.4998 -3.4913 -1.8994 -1.8723 -1.7593 -1.7275 -1.2496 -1.2222 -1.0256 -1.0156 0.4101 0.4628 0.4762 0.5645 0.9475 1.0152 1.1940 1.2057 3.6479 3.6695 3.9234 3.9456 9.2342 9.2357 9.6955 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5060 0.1575 ( 4928 PWs) bands (ev): -14.5741 -14.5740 -14.5264 -14.5262 -11.4452 -11.4452 -11.3449 -11.3447 -3.6130 -3.6080 -3.4548 -3.4483 -2.0781 -2.0685 -1.9847 -1.9746 -1.2695 -1.2588 -1.1375 -1.1322 0.5859 0.6058 0.7663 0.8133 1.0918 1.1232 1.2407 1.2555 3.5965 3.6081 3.7401 3.7616 9.4283 9.4320 9.7652 9.7687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.0000 ( 4942 PWs) bands (ev): -14.6612 -14.6607 -14.4770 -14.4767 -11.5616 -11.5613 -11.1837 -11.1833 -3.8213 -3.7778 -3.3080 -3.2636 -1.9054 -1.8904 -1.7872 -1.7586 -1.2209 -1.1979 -0.9930 -0.9839 0.4294 0.5021 0.5253 0.6255 0.9967 1.0699 1.1542 1.1772 3.4551 3.5302 3.8134 3.8780 9.2755 9.2808 9.7490 9.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.1575 ( 4929 PWs) bands (ev): -14.6182 -14.6178 -14.5263 -14.5261 -11.4659 -11.4656 -11.2772 -11.2771 -3.6614 -3.6336 -3.3702 -3.3544 -2.0231 -2.0140 -1.8516 -1.8320 -1.1587 -1.1455 -1.0621 -1.0561 0.4559 0.4873 0.7563 0.7895 0.9771 0.9967 1.1859 1.2094 3.5307 3.5630 3.7223 3.7607 9.4678 9.4730 9.8065 9.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2524 0.0000 ( 4933 PWs) bands (ev): -14.7648 -14.7643 -14.4955 -14.4952 -11.6472 -11.6468 -11.0738 -11.0735 -3.8257 -3.7973 -3.0450 -3.0229 -1.6279 -1.6120 -1.5067 -1.4873 -1.1522 -1.1472 -0.9559 -0.9470 0.4709 0.5354 0.7358 0.7539 1.0083 1.0405 1.1738 1.1824 3.3364 3.3916 3.8311 3.8722 9.1569 9.1659 9.4061 9.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2524 0.1575 ( 4950 PWs) bands (ev): -14.7041 -14.7036 -14.5703 -14.5699 -11.5003 -11.5000 -11.2146 -11.2144 -3.6561 -3.6360 -3.2678 -3.2606 -1.6003 -1.5786 -1.4819 -1.4569 -1.0189 -1.0128 -0.9624 -0.9571 0.3874 0.4352 0.7022 0.7308 0.9781 1.0037 1.1611 1.1859 3.4578 3.4815 3.7067 3.7307 9.3375 9.3522 9.5546 9.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1007 0.0000 ( 4934 PWs) bands (ev): -14.8396 -14.8392 -14.5314 -14.5311 -11.7052 -11.7049 -11.0310 -11.0309 -3.8325 -3.8222 -2.9198 -2.9189 -1.2280 -1.2093 -1.2053 -1.1498 -1.0218 -0.9700 -0.9077 -0.8945 0.4195 0.4678 0.8383 0.8473 1.1138 1.1362 1.2247 1.2256 3.3249 3.3499 3.9178 3.9249 8.4521 8.4601 8.8233 8.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1007 0.1575 ( 4950 PWs) bands (ev): -14.7712 -14.7708 -14.6183 -14.6180 -11.5323 -11.5320 -11.1968 -11.1967 -3.6435 -3.6345 -3.2056 -3.2007 -1.1307 -1.1184 -1.0636 -1.0412 -0.9736 -0.9355 -0.8713 -0.8669 0.3744 0.4236 0.6447 0.6733 1.1187 1.1359 1.2224 1.2373 3.4090 3.4229 3.7069 3.7091 8.7576 8.7612 8.9933 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1019-0.0000 ( 4939 PWs) bands (ev): -14.7369 -14.7363 -14.5172 -14.5170 -11.6269 -11.6265 -11.1635 -11.1632 -3.8805 -3.8382 -3.1936 -3.1521 -1.7061 -1.6958 -1.5259 -1.5108 -0.9050 -0.8965 -0.8506 -0.8375 0.6160 0.6664 0.7484 0.7997 1.0462 1.0755 1.1778 1.2094 3.4017 3.4839 3.9076 3.9706 8.9609 8.9726 9.2057 9.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1019 0.1575 ( 4938 PWs) bands (ev): -14.6863 -14.6859 -14.5769 -14.5767 -11.5092 -11.5089 -11.2780 -11.2779 -3.6946 -3.6662 -3.3233 -3.3117 -1.8062 -1.7972 -1.5601 -1.5461 -0.8864 -0.8772 -0.8435 -0.8334 0.6065 0.6405 0.8489 0.8751 1.0713 1.0893 1.2152 1.2225 3.5292 3.5668 3.7959 3.8310 9.0249 9.0371 9.2103 9.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2536-0.0000 ( 4944 PWs) bands (ev): -14.6579 -14.6573 -14.5175 -14.5175 -11.5559 -11.5555 -11.2592 -11.2590 -3.8625 -3.8169 -3.3858 -3.3409 -1.6948 -1.6746 -1.5350 -1.5093 -1.2357 -1.2150 -0.9909 -0.9863 0.5837 0.6223 0.6424 0.6869 0.9283 0.9603 1.2319 1.2491 3.5784 3.6461 3.9691 4.0219 9.4173 9.4340 9.5777 9.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2536 0.1575 ( 4924 PWs) bands (ev): -14.6245 -14.6241 -14.5544 -14.5542 -11.4819 -11.4816 -11.3337 -11.3336 -3.6736 -3.6426 -3.3981 -3.3808 -1.8986 -1.8939 -1.7245 -1.7073 -1.2202 -1.2139 -1.0770 -1.0742 0.7484 0.7646 0.8507 0.8963 1.1045 1.1383 1.2450 1.2533 3.5729 3.6115 3.7953 3.8216 9.4821 9.4929 9.5983 9.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4053-0.0000 ( 4908 PWs) bands (ev): -14.5861 -14.5859 -14.4954 -14.4952 -11.4852 -11.4851 -11.2930 -11.2928 -3.7570 -3.7426 -3.4729 -3.4629 -1.8476 -1.8472 -1.5688 -1.5634 -1.4737 -1.4627 -1.3124 -1.3038 0.3996 0.3997 0.4984 0.5912 0.8510 0.9427 1.2485 1.2506 3.6338 3.6424 3.9132 3.9258 9.9808 9.9817 10.0740 10.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4053 0.1575 ( 4946 PWs) bands (ev): -14.5641 -14.5639 -14.5188 -14.5185 -11.4380 -11.4379 -11.3420 -11.3418 -3.6025 -3.5916 -3.4395 -3.4364 -1.8679 -1.8542 -1.7871 -1.7715 -1.6727 -1.6570 -1.4698 -1.4658 0.6253 0.6302 0.8232 0.8790 1.0503 1.0919 1.1686 1.1711 3.5923 3.5956 3.7311 3.7495 10.2745 10.2786 10.3109 10.3196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5570-0.0000 ( 4903 PWs) bands (ev): -14.6000 -14.5998 -14.4446 -14.4443 -11.5083 -11.5082 -11.1968 -11.1964 -3.7359 -3.7006 -3.3665 -3.3261 -2.1413 -2.1259 -1.7599 -1.7357 -1.4465 -1.4032 -1.3878 -1.3544 0.2077 0.2283 0.4265 0.5213 0.9096 1.0059 1.2336 1.2428 3.4406 3.5106 3.7408 3.8044 9.7041 9.7118 9.9775 9.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5570 0.1575 ( 4922 PWs) bands (ev): -14.5632 -14.5631 -14.4857 -14.4855 -11.4297 -11.4296 -11.2741 -11.2739 -3.6056 -3.5859 -3.3932 -3.3756 -2.0663 -2.0546 -1.9135 -1.9017 -1.5687 -1.5545 -1.4490 -1.4428 0.4309 0.4511 0.6499 0.7014 0.9067 0.9485 1.0969 1.1166 3.5077 3.5358 3.6613 3.7029 10.0516 10.0651 10.1766 10.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3531 0.0000 ( 4926 PWs) bands (ev): -14.6638 -14.6634 -14.4298 -14.4295 -11.5657 -11.5655 -11.0841 -11.0839 -3.7442 -3.7144 -3.1510 -3.1252 -2.1342 -2.1162 -1.7581 -1.7443 -1.3633 -1.3411 -1.3117 -1.2936 0.2075 0.2626 0.3803 0.4489 0.9126 0.9674 1.2123 1.2249 3.3431 3.3959 3.7038 3.7481 9.3435 9.3478 9.9994 10.0172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3531 0.1575 ( 4924 PWs) bands (ev): -14.6103 -14.6100 -14.4939 -14.4936 -11.4423 -11.4421 -11.2021 -11.2020 -3.6134 -3.5933 -3.3127 -3.3029 -2.0467 -2.0288 -1.8643 -1.8462 -1.3365 -1.3324 -1.2248 -1.2183 0.2519 0.2891 0.6099 0.6357 0.7357 0.7650 1.0727 1.0987 3.4233 3.4434 3.6070 3.6336 9.7969 9.8049 9.9193 9.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2014-0.0000 ( 4932 PWs) bands (ev): -14.7325 -14.7320 -14.4574 -14.4570 -11.6197 -11.6194 -11.0374 -11.0374 -3.7640 -3.7465 -3.0264 -3.0249 -1.8402 -1.8283 -1.4912 -1.4674 -1.2957 -1.2892 -1.2877 -1.2699 0.2880 0.3705 0.5077 0.5593 0.8993 0.9131 1.2123 1.2213 3.3557 3.3801 3.7787 3.7866 9.3793 9.3821 9.5587 9.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2014 0.1575 ( 4942 PWs) bands (ev): -14.6706 -14.6702 -14.5340 -14.5336 -11.4701 -11.4698 -11.1801 -11.1799 -3.6172 -3.6022 -3.2628 -3.2548 -1.7629 -1.7461 -1.5940 -1.5689 -1.1909 -1.1839 -1.1147 -1.1072 0.2191 0.2655 0.5722 0.5983 0.8163 0.8489 1.1277 1.1542 3.4001 3.4148 3.6184 3.6205 9.7365 9.7406 9.9264 9.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0497-0.0000 ( 4933 PWs) bands (ev): -14.7648 -14.7643 -14.4955 -14.4952 -11.6472 -11.6468 -11.0738 -11.0735 -3.8257 -3.7973 -3.0450 -3.0229 -1.6279 -1.6120 -1.5067 -1.4873 -1.1522 -1.1472 -0.9559 -0.9470 0.4709 0.5354 0.7358 0.7539 1.0083 1.0405 1.1738 1.1824 3.3364 3.3916 3.8311 3.8722 9.1569 9.1659 9.4061 9.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0497 0.1575 ( 4950 PWs) bands (ev): -14.7041 -14.7036 -14.5703 -14.5699 -11.5003 -11.5000 -11.2146 -11.2144 -3.6561 -3.6360 -3.2678 -3.2606 -1.6003 -1.5786 -1.4819 -1.4569 -1.0189 -1.0128 -0.9624 -0.9571 0.3874 0.4352 0.7022 0.7308 0.9781 1.0037 1.1611 1.1859 3.4578 3.4815 3.7067 3.7307 9.3374 9.3522 9.5546 9.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1529-0.0000 ( 4939 PWs) bands (ev): -14.6287 -14.6283 -14.5118 -14.5116 -11.5256 -11.5253 -11.2804 -11.2802 -3.8345 -3.7960 -3.4801 -3.4406 -1.8813 -1.8597 -1.7479 -1.7243 -0.9610 -0.9519 -0.8949 -0.8855 0.4835 0.4893 0.5539 0.5650 1.0523 1.0901 1.1264 1.1682 3.6387 3.6879 3.9471 3.9891 8.9513 8.9539 9.0879 9.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1529 0.1575 ( 4932 PWs) bands (ev): -14.6005 -14.6003 -14.5421 -14.5420 -11.4649 -11.4647 -11.3424 -11.3423 -3.6561 -3.6305 -3.4435 -3.4252 -2.1149 -2.1063 -1.9715 -1.9553 -0.9707 -0.9622 -0.9322 -0.9211 0.6139 0.6423 0.7310 0.7649 1.1410 1.1795 1.2713 1.2899 3.5941 3.6211 3.7691 3.7939 9.1696 9.1746 9.2485 9.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3046-0.0000 ( 4926 PWs) bands (ev): -14.5972 -14.5972 -14.5018 -14.5015 -11.4946 -11.4946 -11.2937 -11.2935 -3.7717 -3.7657 -3.4998 -3.4913 -1.8994 -1.8723 -1.7593 -1.7275 -1.2496 -1.2222 -1.0256 -1.0156 0.4101 0.4628 0.4762 0.5645 0.9475 1.0152 1.1940 1.2057 3.6479 3.6695 3.9234 3.9456 9.2342 9.2357 9.6955 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3046 0.1575 ( 4928 PWs) bands (ev): -14.5741 -14.5740 -14.5264 -14.5262 -11.4452 -11.4452 -11.3449 -11.3447 -3.6130 -3.6080 -3.4548 -3.4483 -2.0781 -2.0685 -1.9847 -1.9746 -1.2695 -1.2588 -1.1375 -1.1322 0.5859 0.6058 0.7663 0.8133 1.0918 1.1232 1.2407 1.2555 3.5965 3.6081 3.7401 3.7616 9.4283 9.4320 9.7652 9.7687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4563-0.0000 ( 4903 PWs) bands (ev): -14.6000 -14.5998 -14.4446 -14.4443 -11.5083 -11.5082 -11.1968 -11.1964 -3.7359 -3.7006 -3.3665 -3.3261 -2.1413 -2.1259 -1.7599 -1.7357 -1.4465 -1.4032 -1.3878 -1.3544 0.2077 0.2283 0.4265 0.5213 0.9096 1.0059 1.2336 1.2428 3.4406 3.5106 3.7408 3.8044 9.7041 9.7118 9.9776 9.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4563 0.1575 ( 4922 PWs) bands (ev): -14.5632 -14.5631 -14.4857 -14.4855 -11.4297 -11.4296 -11.2741 -11.2739 -3.6056 -3.5859 -3.3932 -3.3756 -2.0663 -2.0546 -1.9135 -1.9017 -1.5687 -1.5545 -1.4490 -1.4428 0.4309 0.4511 0.6499 0.7014 0.9067 0.9485 1.0969 1.1166 3.5077 3.5358 3.6613 3.7029 10.0516 10.0651 10.1766 10.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6079-0.0000 ( 4922 PWs) bands (ev): -14.6177 -14.6175 -14.4001 -14.4000 -11.5286 -11.5285 -11.0884 -11.0881 -3.6866 -3.6623 -3.1947 -3.1671 -2.4122 -2.4117 -1.7661 -1.7656 -1.5457 -1.5279 -1.3542 -1.3390 0.0052 0.0124 0.2830 0.3323 0.8984 0.9544 1.2413 1.2464 3.3273 3.3791 3.6487 3.6940 9.1634 9.1637 9.8117 9.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6079 0.1575 ( 4925 PWs) bands (ev): -14.5676 -14.5675 -14.4593 -14.4592 -11.4158 -11.4157 -11.1962 -11.1961 -3.5774 -3.5638 -3.3275 -3.3170 -2.2871 -2.2867 -1.9752 -1.9744 -1.4967 -1.4937 -1.2958 -1.2917 0.2941 0.3002 0.4046 0.4427 0.7327 0.7627 0.9858 0.9904 3.3949 3.4116 3.5603 3.5875 9.6364 9.6457 9.7420 9.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3021-0.0000 ( 4934 PWs) bands (ev): -14.6432 -14.6430 -14.3966 -14.3964 -11.5492 -11.5491 -11.0426 -11.0426 -3.6795 -3.6681 -3.1091 -3.1082 -2.4118 -2.4007 -1.7810 -1.7721 -1.4406 -1.4382 -1.3086 -1.3008 0.0001 0.0256 0.2162 0.2349 0.8723 0.8768 1.2322 1.2379 3.3477 3.3567 3.6756 3.6790 9.2113 9.2113 9.3722 9.3756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3021 0.1575 ( 4924 PWs) bands (ev): -14.5872 -14.5870 -14.4645 -14.4643 -11.4189 -11.4188 -11.1664 -11.1663 -3.5708 -3.5613 -3.2954 -3.2907 -2.2905 -2.2796 -1.9883 -1.9777 -1.3130 -1.3121 -1.2078 -1.2036 0.1604 0.1900 0.4237 0.4466 0.6272 0.6455 0.9925 1.0086 3.3544 3.3602 3.5236 3.5243 9.5522 9.5537 9.7358 9.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1504-0.0000 ( 4926 PWs) bands (ev): -14.6638 -14.6634 -14.4298 -14.4295 -11.5657 -11.5655 -11.0841 -11.0839 -3.7442 -3.7144 -3.1510 -3.1252 -2.1342 -2.1162 -1.7581 -1.7443 -1.3633 -1.3411 -1.3117 -1.2936 0.2075 0.2626 0.3803 0.4489 0.9126 0.9674 1.2123 1.2249 3.3431 3.3959 3.7038 3.7481 9.3435 9.3478 9.9995 10.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1504 0.1575 ( 4924 PWs) bands (ev): -14.6103 -14.6100 -14.4939 -14.4936 -11.4423 -11.4421 -11.2021 -11.2020 -3.6134 -3.5933 -3.3127 -3.3029 -2.0467 -2.0288 -1.8643 -1.8462 -1.3365 -1.3324 -1.2248 -1.2183 0.2519 0.2891 0.6099 0.6357 0.7357 0.7650 1.0727 1.0987 3.4233 3.4434 3.6070 3.6336 9.7969 9.8049 9.9193 9.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0012-0.0000 ( 4942 PWs) bands (ev): -14.6612 -14.6607 -14.4770 -14.4767 -11.5616 -11.5613 -11.1837 -11.1833 -3.8213 -3.7778 -3.3080 -3.2636 -1.9054 -1.8904 -1.7872 -1.7586 -1.2209 -1.1979 -0.9930 -0.9839 0.4294 0.5021 0.5253 0.6255 0.9967 1.0699 1.1542 1.1772 3.4551 3.5302 3.8134 3.8780 9.2755 9.2808 9.7490 9.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0012 0.1575 ( 4929 PWs) bands (ev): -14.6182 -14.6178 -14.5263 -14.5261 -11.4659 -11.4656 -11.2772 -11.2771 -3.6614 -3.6336 -3.3702 -3.3544 -2.0231 -2.0140 -1.8516 -1.8320 -1.1587 -1.1455 -1.0621 -1.0561 0.4559 0.4873 0.7563 0.7895 0.9771 0.9967 1.1859 1.2094 3.5307 3.5630 3.7223 3.7607 9.4678 9.4730 9.8065 9.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4531 ev ! total energy = -128.85569627 Ry Harris-Foulkes estimate = -128.85569627 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.24810621 Ry hartree contribution = 20.72840705 Ry xc contribution = -38.78088961 Ry ewald contribution = -90.55510750 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BrCl.save init_run : 5.96s CPU 17.34s WALL ( 1 calls) electrons : 74.19s CPU 77.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 3.21s WALL ( 1 calls) potinit : 0.53s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 62.50s CPU 63.22s WALL ( 10 calls) sum_band : 9.76s CPU 10.11s WALL ( 10 calls) v_of_rho : 0.36s CPU 1.17s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.36s CPU 0.77s WALL ( 10 calls) newd : 1.47s CPU 1.64s WALL ( 10 calls) mix_rho : 0.37s CPU 1.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.27s WALL ( 1050 calls) cegterg : 58.95s CPU 59.51s WALL ( 500 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.84s WALL ( 500 calls) addusdens : 0.45s CPU 0.44s WALL ( 10 calls) Called by *egterg: h_psi : 39.32s CPU 40.50s WALL ( 1853 calls) s_psi : 2.93s CPU 3.01s WALL ( 1853 calls) g_psi : 0.06s CPU 0.08s WALL ( 1303 calls) cdiaghg : 9.28s CPU 9.26s WALL ( 1753 calls) cegterg:over : 3.87s CPU 3.42s WALL ( 1303 calls) cegterg:upda : 0.40s CPU 0.86s WALL ( 1303 calls) cegterg:last : 0.19s CPU 0.42s WALL ( 500 calls) Called by h_psi: h_psi:vloc : 32.97s CPU 33.60s WALL ( 1853 calls) h_psi:vnl : 6.29s CPU 6.79s WALL ( 1853 calls) add_vuspsi : 1.65s CPU 2.33s WALL ( 1853 calls) General routines calbec : 6.20s CPU 5.74s WALL ( 2353 calls) fft : 0.59s CPU 1.97s WALL ( 304 calls) ffts : 0.05s CPU 0.07s WALL ( 80 calls) fftw : 38.02s CPU 38.45s WALL ( 214528 calls) interpolate : 0.12s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 25.60s CPU 25.99s WALL ( 214912 calls) PWSCF : 1m29.99s CPU 2m23.70s WALL This run was terminated on: 3:46:24 29Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=