Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:13:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 47 13 2797 2098 305 Max 58 48 14 2804 2124 310 Sum 4165 3433 949 201709 151635 22119 bravais-lattice index = 14 lattice parameter (alat) = 12.6990 a.u. unit-cell volume = 2047.8792 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.698959 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Na 9.00 22.98980 Na( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 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 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 201709 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 151635 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 540, 164) NL pseudopotentials 1.15 Mb ( 270, 280) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2799) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.41 Mb ( 540, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.40 Mb ( 280, 2, 164) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.97472, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 26.7 secs total energy = -892.33243975 Ry Harris-Foulkes estimate = -893.33207053 Ry estimated scf accuracy < 1.64407718 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 3.8 total cpu time spent up to now is 42.4 secs total energy = -892.63500755 Ry Harris-Foulkes estimate = -892.75093076 Ry estimated scf accuracy < 0.20320998 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 5.0 total cpu time spent up to now is 63.0 secs total energy = -892.70881567 Ry Harris-Foulkes estimate = -892.72374924 Ry estimated scf accuracy < 0.02671755 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 6.8 total cpu time spent up to now is 82.7 secs total energy = -892.71480737 Ry Harris-Foulkes estimate = -892.71490758 Ry estimated scf accuracy < 0.00070325 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 4.6 total cpu time spent up to now is 103.6 secs total energy = -892.71515965 Ry Harris-Foulkes estimate = -892.71518630 Ry estimated scf accuracy < 0.00005350 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-08, avg # of iterations = 2.1 total cpu time spent up to now is 117.0 secs total energy = -892.71516646 Ry Harris-Foulkes estimate = -892.71516662 Ry estimated scf accuracy < 0.00000198 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 4.0 total cpu time spent up to now is 137.8 secs total energy = -892.71516889 Ry Harris-Foulkes estimate = -892.71516950 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 2.1 total cpu time spent up to now is 149.4 secs total energy = -892.71516893 Ry Harris-Foulkes estimate = -892.71516899 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 167.8 secs total energy = -892.71516903 Ry Harris-Foulkes estimate = -892.71516903 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-12, avg # of iterations = 3.0 total cpu time spent up to now is 186.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18949 PWs) bands (ev): -48.1749 -48.1749 -48.1744 -48.1744 -48.1744 -48.1744 -48.1744 -48.1744 -34.1420 -34.1420 -34.1401 -34.1401 -34.1400 -34.1400 -34.1400 -34.1400 -20.2637 -20.2637 -20.2637 -20.2637 -20.2570 -20.2570 -20.2284 -20.2284 -20.1140 -20.1140 -20.1140 -20.1140 -20.0829 -20.0829 -20.0829 -20.0829 -20.0434 -20.0434 -20.0260 -20.0260 -20.0260 -20.0260 -20.0121 -20.0121 -16.3010 -16.3010 -16.3010 -16.3010 -16.3000 -16.3000 -16.2237 -16.2237 -16.2237 -16.2237 -16.2237 -16.2237 -16.2216 -16.2216 -16.2215 -16.2215 -10.9059 -10.9059 -10.9056 -10.9056 -10.9055 -10.9055 -10.8911 -10.8911 -8.4285 -8.4285 -7.8747 -7.8747 -7.8742 -7.8742 -7.8742 -7.8742 -6.5156 -6.5156 -6.5156 -6.5156 -6.5144 -6.5144 -6.3031 -6.3031 -5.5103 -5.5103 -5.5103 -5.5103 -5.4963 -5.4963 -5.3647 -5.3647 -5.3647 -5.3647 -5.3491 -5.3491 -5.3052 -5.3052 -5.3052 -5.3052 0.1927 0.1927 0.2284 0.2284 0.2284 0.2284 0.4133 0.4133 0.4133 0.4133 0.4411 0.4411 0.4767 0.4767 0.4767 0.4767 3.5626 3.5626 3.6531 3.6531 3.6531 3.6531 4.1912 4.1912 4.1912 4.1912 4.2653 4.2653 4.4354 4.4354 4.4354 4.4354 4.6659 4.6659 4.7687 4.7687 4.9813 4.9813 4.9814 4.9814 7.0949 7.0949 7.4583 7.4583 7.4629 7.4629 7.4630 7.4630 8.4524 8.4524 8.4524 8.4524 8.4584 8.4584 8.6874 8.6874 10.3174 10.3174 10.3253 10.3253 10.3253 10.3253 10.5232 10.5232 10.5232 10.5232 11.3200 11.3205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 ( 18985 PWs) bands (ev): -48.1748 -48.1748 -48.1745 -48.1745 -48.1744 -48.1744 -48.1743 -48.1743 -34.1418 -34.1418 -34.1405 -34.1405 -34.1400 -34.1400 -34.1399 -34.1398 -20.2690 -20.2663 -20.2614 -20.2576 -20.2533 -20.2532 -20.2346 -20.2305 -20.1129 -20.1125 -20.1119 -20.1098 -20.0934 -20.0903 -20.0790 -20.0772 -20.0428 -20.0389 -20.0309 -20.0304 -20.0233 -20.0205 -20.0156 -20.0120 -16.3145 -16.3138 -16.3067 -16.3064 -16.2789 -16.2787 -16.2345 -16.2334 -16.2264 -16.2262 -16.2222 -16.2212 -16.2195 -16.2192 -16.2181 -16.2173 -10.9364 -10.9361 -10.9344 -10.9341 -10.8740 -10.8739 -10.8656 -10.8654 -8.3570 -8.3570 -7.9812 -7.9810 -7.8680 -7.8680 -7.8540 -7.8538 -6.5376 -6.5368 -6.5268 -6.5263 -6.4559 -6.4557 -6.3175 -6.3171 -5.5216 -5.5136 -5.5136 -5.5047 -5.4763 -5.4677 -5.3801 -5.3777 -5.3695 -5.3570 -5.3463 -5.3353 -5.3210 -5.3142 -5.3095 -5.3078 0.1118 0.1457 0.2021 0.2221 0.2868 0.2922 0.3130 0.3200 0.3947 0.3992 0.4109 0.4287 0.5334 0.5593 0.5747 0.6004 3.5957 3.6164 3.6573 3.7019 3.7100 3.7595 4.0100 4.0710 4.1619 4.2166 4.2421 4.2605 4.3718 4.4372 4.4614 4.4980 4.6596 4.6727 4.7676 4.7680 4.8728 4.9151 4.9200 4.9523 7.1345 7.1347 7.3504 7.3525 7.4867 7.4880 7.5217 7.5252 8.1969 8.2082 8.3677 8.3745 8.8205 8.8221 8.9513 8.9519 10.0273 10.0320 10.1862 10.2050 10.3945 10.3961 10.5850 10.5901 10.6103 10.6232 11.3524 11.3626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000-0.5000 ( 18922 PWs) bands (ev): -48.1747 -48.1747 -48.1746 -48.1746 -48.1744 -48.1744 -48.1743 -48.1743 -34.1412 -34.1412 -34.1412 -34.1412 -34.1399 -34.1399 -34.1398 -34.1398 -20.2689 -20.2689 -20.2588 -20.2588 -20.2446 -20.2446 -20.2403 -20.2403 -20.1112 -20.1112 -20.1044 -20.1044 -20.1004 -20.1004 -20.0767 -20.0767 -20.0374 -20.0374 -20.0337 -20.0337 -20.0203 -20.0203 -20.0152 -20.0152 -16.3153 -16.3153 -16.3147 -16.3147 -16.2547 -16.2547 -16.2543 -16.2543 -16.2250 -16.2250 -16.2245 -16.2245 -16.2165 -16.2165 -16.2157 -16.2157 -10.9489 -10.9489 -10.9486 -10.9486 -10.8571 -10.8571 -10.8570 -10.8570 -8.1768 -8.1768 -8.1768 -8.1768 -7.8570 -7.8570 -7.8569 -7.8569 -6.5410 -6.5410 -6.5403 -6.5403 -6.3723 -6.3723 -6.3720 -6.3720 -5.5203 -5.5203 -5.5107 -5.5107 -5.4254 -5.4254 -5.4195 -5.4195 -5.3507 -5.3507 -5.3440 -5.3440 -5.3209 -5.3209 -5.3183 -5.3183 0.1115 0.1115 0.1460 0.1460 0.3307 0.3307 0.3348 0.3348 0.3761 0.3761 0.3814 0.3814 0.6092 0.6092 0.6350 0.6350 3.6500 3.6500 3.7424 3.7424 3.8872 3.8872 3.8964 3.8964 4.0934 4.0934 4.2335 4.2335 4.4112 4.4112 4.4375 4.4375 4.7085 4.7085 4.7329 4.7329 4.8308 4.8308 4.8885 4.8885 7.2272 7.2272 7.2281 7.2281 7.5232 7.5232 7.5258 7.5258 8.2531 8.2531 8.2671 8.2671 9.1076 9.1076 9.1090 9.1090 9.8972 9.8972 9.9004 9.9004 10.5527 10.5527 10.5541 10.5541 10.9410 10.9410 10.9477 10.9477 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 0.2500 ( 18997 PWs) bands (ev): -48.1748 -48.1748 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1416 -34.1416 -34.1407 -34.1406 -34.1401 -34.1401 -34.1398 -34.1398 -20.2687 -20.2663 -20.2603 -20.2575 -20.2513 -20.2498 -20.2384 -20.2329 -20.1135 -20.1121 -20.1078 -20.1068 -20.0955 -20.0933 -20.0798 -20.0781 -20.0403 -20.0370 -20.0333 -20.0289 -20.0236 -20.0197 -20.0173 -20.0133 -16.3173 -16.3170 -16.3081 -16.3077 -16.2742 -16.2739 -16.2417 -16.2413 -16.2273 -16.2260 -16.2230 -16.2229 -16.2174 -16.2171 -16.2140 -16.2127 -10.9431 -10.9429 -10.9419 -10.9417 -10.8669 -10.8667 -10.8600 -10.8599 -8.2947 -8.2947 -7.9987 -7.9984 -7.9098 -7.9096 -7.8644 -7.8643 -6.5351 -6.5345 -6.5119 -6.5113 -6.4465 -6.4460 -6.3346 -6.3342 -5.5179 -5.5141 -5.5046 -5.5014 -5.4640 -5.4541 -5.3827 -5.3794 -5.3748 -5.3645 -5.3443 -5.3331 -5.3300 -5.3228 -5.3151 -5.3142 0.0969 0.1200 0.2386 0.2429 0.2571 0.2650 0.3072 0.3339 0.3538 0.3692 0.4676 0.4706 0.5324 0.5433 0.6170 0.6234 3.5790 3.5830 3.6329 3.7017 3.7338 3.8686 3.9364 4.0497 4.1334 4.1572 4.2491 4.2908 4.3604 4.4098 4.4735 4.5125 4.6758 4.6924 4.7577 4.7711 4.8093 4.8401 4.9342 4.9482 7.1648 7.1653 7.3261 7.3276 7.4676 7.4684 7.5318 7.5331 8.2283 8.2392 8.4006 8.4124 8.9231 8.9300 9.1234 9.1235 9.9511 9.9637 10.1607 10.1671 10.3360 10.3438 10.5700 10.5728 10.6938 10.7017 11.3924 11.4004 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500-0.5000 ( 18962 PWs) bands (ev): -48.1747 -48.1747 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1411 -34.1411 -34.1411 -34.1411 -34.1400 -34.1400 -34.1400 -34.1400 -20.2671 -20.2671 -20.2589 -20.2589 -20.2455 -20.2455 -20.2407 -20.2407 -20.1115 -20.1115 -20.1048 -20.1048 -20.0969 -20.0969 -20.0801 -20.0801 -20.0360 -20.0360 -20.0325 -20.0325 -20.0210 -20.0210 -20.0166 -20.0166 -16.3155 -16.3155 -16.3149 -16.3149 -16.2594 -16.2594 -16.2584 -16.2584 -16.2249 -16.2249 -16.2239 -16.2238 -16.2136 -16.2136 -16.2127 -16.2126 -10.9486 -10.9486 -10.9483 -10.9483 -10.8581 -10.8581 -10.8580 -10.8580 -8.1410 -8.1410 -8.1407 -8.1407 -7.8964 -7.8964 -7.8961 -7.8961 -6.5219 -6.5219 -6.5212 -6.5212 -6.3877 -6.3877 -6.3871 -6.3870 -5.5111 -5.5110 -5.5031 -5.5031 -5.4226 -5.4226 -5.4141 -5.4141 -5.3579 -5.3579 -5.3511 -5.3510 -5.3270 -5.3270 -5.3222 -5.3221 0.1282 0.1282 0.1618 0.1618 0.2878 0.2878 0.3168 0.3168 0.4073 0.4073 0.4298 0.4298 0.5933 0.5933 0.6169 0.6169 3.5798 3.5798 3.6404 3.6404 3.8402 3.8402 3.9495 3.9495 4.1342 4.1342 4.2608 4.2608 4.3978 4.3978 4.4740 4.4740 4.7083 4.7083 4.7322 4.7323 4.8397 4.8398 4.8921 4.8921 7.2425 7.2426 7.2430 7.2430 7.4984 7.4984 7.5001 7.5001 8.3668 8.3668 8.3804 8.3804 9.1339 9.1339 9.1512 9.1512 9.9605 9.9606 9.9749 9.9750 10.5153 10.5153 10.5259 10.5259 10.9712 10.9712 10.9743 10.9743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5000-0.5000 ( 18952 PWs) bands (ev): -48.1746 -48.1746 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1410 -34.1410 -34.1410 -34.1410 -34.1401 -34.1401 -34.1401 -34.1401 -20.2624 -20.2624 -20.2624 -20.2624 -20.2434 -20.2434 -20.2434 -20.2434 -20.1087 -20.1087 -20.1087 -20.1087 -20.0880 -20.0880 -20.0880 -20.0880 -20.0330 -20.0330 -20.0330 -20.0330 -20.0197 -20.0197 -20.0197 -20.0197 -16.3151 -16.3151 -16.3151 -16.3151 -16.2633 -16.2633 -16.2633 -16.2633 -16.2231 -16.2231 -16.2231 -16.2231 -16.2112 -16.2112 -16.2112 -16.2112 -10.9481 -10.9481 -10.9481 -10.9481 -10.8592 -10.8592 -10.8591 -10.8591 -8.0868 -8.0868 -8.0867 -8.0867 -7.9536 -7.9536 -7.9536 -7.9536 -6.4966 -6.4966 -6.4966 -6.4966 -6.4085 -6.4085 -6.4084 -6.4084 -5.4985 -5.4985 -5.4985 -5.4985 -5.4082 -5.4082 -5.4082 -5.4082 -5.3709 -5.3709 -5.3709 -5.3709 -5.3264 -5.3264 -5.3263 -5.3263 0.1800 0.1800 0.1800 0.1800 0.2461 0.2461 0.2461 0.2461 0.4886 0.4886 0.4887 0.4887 0.5648 0.5648 0.5648 0.5648 3.5435 3.5435 3.5435 3.5435 3.8767 3.8767 3.8767 3.8767 4.2381 4.2381 4.2381 4.2381 4.4349 4.4349 4.4349 4.4349 4.7297 4.7297 4.7297 4.7297 4.8671 4.8671 4.8671 4.8671 7.2588 7.2588 7.2589 7.2589 7.4715 7.4715 7.4715 7.4715 8.5332 8.5332 8.5332 8.5332 9.1847 9.1847 9.1847 9.1847 10.1034 10.1034 10.1034 10.1034 10.2221 10.2221 10.2221 10.2221 11.2434 11.2434 11.2435 11.2435 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 0.2500 ( 18952 PWs) bands (ev): -48.1747 -48.1747 -48.1746 -48.1746 -48.1744 -48.1744 -48.1743 -48.1743 -34.1414 -34.1414 -34.1407 -34.1407 -34.1402 -34.1402 -34.1399 -34.1399 -20.2677 -20.2654 -20.2585 -20.2568 -20.2524 -20.2472 -20.2415 -20.2347 -20.1134 -20.1117 -20.1046 -20.1034 -20.0964 -20.0958 -20.0821 -20.0794 -20.0379 -20.0354 -20.0333 -20.0269 -20.0252 -20.0197 -20.0187 -20.0148 -16.3177 -16.3176 -16.3076 -16.3073 -16.2759 -16.2757 -16.2516 -16.2510 -16.2243 -16.2232 -16.2196 -16.2189 -16.2170 -16.2170 -16.2116 -16.2102 -10.9429 -10.9427 -10.9421 -10.9421 -10.8668 -10.8666 -10.8613 -10.8612 -8.2416 -8.2416 -8.0042 -8.0040 -7.9352 -7.9350 -7.8918 -7.8917 -6.5218 -6.5212 -6.5029 -6.5027 -6.4434 -6.4427 -6.3523 -6.3518 -5.5106 -5.5082 -5.4945 -5.4943 -5.4576 -5.4461 -5.3871 -5.3822 -5.3770 -5.3655 -5.3484 -5.3347 -5.3333 -5.3326 -5.3226 -5.3223 0.1022 0.1202 0.2627 0.2635 0.2670 0.3009 0.3051 0.3114 0.3374 0.3598 0.4809 0.4902 0.5071 0.5255 0.6213 0.6226 3.5268 3.5352 3.5935 3.6184 3.7107 3.8096 3.9259 3.9794 4.1221 4.2080 4.2487 4.3347 4.4316 4.4513 4.4601 4.5912 4.6679 4.7099 4.7595 4.7657 4.7995 4.8573 4.9053 4.9590 7.1914 7.1918 7.3225 7.3245 7.4421 7.4439 7.5170 7.5183 8.3808 8.3830 8.4761 8.4873 9.0044 9.0166 9.1862 9.1933 9.9161 9.9375 10.2271 10.2278 10.3387 10.3463 10.4959 10.4980 10.7276 10.7323 11.3506 11.3663 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500-0.5000 ( 18960 PWs) bands (ev): -48.1746 -48.1746 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1410 -34.1410 -34.1410 -34.1410 -34.1401 -34.1401 -34.1401 -34.1401 -20.2653 -20.2653 -20.2578 -20.2578 -20.2482 -20.2482 -20.2404 -20.2404 -20.1115 -20.1115 -20.1014 -20.1014 -20.0977 -20.0977 -20.0829 -20.0829 -20.0342 -20.0342 -20.0311 -20.0311 -20.0219 -20.0219 -20.0182 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.5000-0.5000 ( 18952 PWs) bands (ev): -48.1746 -48.1746 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1409 -34.1409 -34.1408 -34.1408 -34.1402 -34.1402 -34.1402 -34.1402 -20.2617 -20.2617 -20.2591 -20.2591 -20.2493 -20.2493 -20.2410 -20.2410 -20.1105 -20.1105 -20.1026 -20.1026 -20.0917 -20.0917 -20.0890 -20.0889 -20.0312 -20.0312 -20.0305 -20.0305 -20.0217 -20.0217 -20.0213 -20.0213 -16.3107 -16.3107 -16.3107 -16.3107 -16.2762 -16.2762 -16.2761 -16.2760 -16.2170 -16.2170 -16.2165 -16.2164 -16.2106 -16.2106 -16.2101 -16.2100 -10.9353 -10.9353 -10.9353 -10.9352 -10.8724 -10.8724 -10.8724 -10.8723 -8.0672 -8.0672 -8.0672 -8.0672 -7.9731 -7.9731 -7.9731 -7.9730 -6.4831 -6.4831 -6.4828 -6.4827 -6.4205 -6.4205 -6.4201 -6.4200 -5.4842 -5.4841 -5.4814 -5.4813 -5.4200 -5.4200 -5.4135 -5.4135 -5.3704 -5.3704 -5.3651 -5.3651 -5.3392 -5.3392 -5.3344 -5.3344 0.2158 0.2158 0.2203 0.2203 0.2759 0.2759 0.2858 0.2859 0.4538 0.4538 0.4642 0.4642 0.5275 0.5275 0.5321 0.5321 3.4671 3.4671 3.4919 3.4919 3.6500 3.6500 3.6727 3.6727 4.3761 4.3761 4.3921 4.3921 4.4710 4.4710 4.6098 4.6098 4.7099 4.7099 4.7993 4.7993 4.8700 4.8700 4.8826 4.8826 7.2873 7.2873 7.2878 7.2878 7.4342 7.4342 7.4349 7.4349 8.7477 8.7477 8.7506 8.7506 9.1932 9.1932 9.1971 9.1971 10.2516 10.2516 10.2612 10.2612 10.2751 10.2751 10.2752 10.2752 10.9614 10.9614 10.9637 10.9637 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.5000-0.5000 ( 19064 PWs) bands (ev): -48.1745 -48.1745 -48.1745 -48.1745 -48.1745 -48.1745 -48.1745 -48.1745 -34.1406 -34.1406 -34.1405 -34.1405 -34.1405 -34.1405 -34.1405 -34.1405 -20.2566 -20.2566 -20.2566 -20.2566 -20.2566 -20.2566 -20.2411 -20.2411 -20.1099 -20.1099 -20.0948 -20.0948 -20.0948 -20.0948 -20.0948 -20.0948 -20.0272 -20.0272 -20.0258 -20.0258 -20.0258 -20.0258 -20.0257 -20.0257 -16.2968 -16.2968 -16.2967 -16.2967 -16.2967 -16.2967 -16.2967 -16.2967 -16.2111 -16.2111 -16.2111 -16.2111 -16.2111 -16.2111 -16.2097 -16.2097 -10.9042 -10.9042 -10.9041 -10.9041 -10.9040 -10.9040 -10.9040 -10.9040 -8.0203 -8.0203 -8.0201 -8.0201 -8.0201 -8.0201 -8.0201 -8.0201 -6.4510 -6.4510 -6.4510 -6.4510 -6.4510 -6.4510 -6.4499 -6.4499 -5.4496 -5.4496 -5.4496 -5.4496 -5.4496 -5.4496 -5.4362 -5.4362 -5.3669 -5.3669 -5.3523 -5.3523 -5.3523 -5.3523 -5.3523 -5.3523 0.2879 0.2879 0.2880 0.2880 0.2880 0.2880 0.3206 0.3206 0.4266 0.4266 0.4601 0.4601 0.4602 0.4602 0.4602 0.4602 3.4306 3.4306 3.4828 3.4828 3.4828 3.4828 3.4828 3.4828 4.4912 4.4912 4.4912 4.4912 4.4912 4.4912 4.7007 4.7007 4.7255 4.7255 4.8751 4.8751 4.8751 4.8751 4.8751 4.8751 7.3574 7.3574 7.3592 7.3592 7.3592 7.3592 7.3592 7.3592 9.0897 9.0897 9.0897 9.0897 9.0897 9.0897 9.0991 9.0991 10.5725 10.5725 10.5725 10.5725 10.5725 10.5727 10.5828 10.5829 10.6062 10.6066 10.6370 10.6370 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.0000-0.2500 ( 18997 PWs) bands (ev): -48.1748 -48.1748 -48.1746 -48.1746 -48.1744 -48.1744 -48.1743 -48.1743 -34.1416 -34.1416 -34.1407 -34.1407 -34.1401 -34.1401 -34.1399 -34.1399 -20.2687 -20.2663 -20.2604 -20.2575 -20.2513 -20.2498 -20.2384 -20.2329 -20.1135 -20.1121 -20.1078 -20.1067 -20.0955 -20.0933 -20.0798 -20.0781 -20.0403 -20.0370 -20.0333 -20.0289 -20.0236 -20.0197 -20.0173 -20.0133 -16.3173 -16.3170 -16.3081 -16.3078 -16.2742 -16.2739 -16.2417 -16.2413 -16.2273 -16.2260 -16.2230 -16.2229 -16.2174 -16.2171 -16.2140 -16.2127 -10.9431 -10.9429 -10.9419 -10.9417 -10.8669 -10.8667 -10.8600 -10.8598 -8.2947 -8.2947 -7.9987 -7.9984 -7.9098 -7.9096 -7.8644 -7.8643 -6.5351 -6.5345 -6.5119 -6.5113 -6.4465 -6.4460 -6.3346 -6.3342 -5.5179 -5.5141 -5.5046 -5.5014 -5.4640 -5.4541 -5.3827 -5.3794 -5.3748 -5.3645 -5.3443 -5.3331 -5.3300 -5.3228 -5.3151 -5.3142 0.0969 0.1200 0.2387 0.2429 0.2571 0.2650 0.3072 0.3339 0.3538 0.3692 0.4676 0.4706 0.5324 0.5433 0.6170 0.6234 3.5790 3.5830 3.6329 3.7017 3.7338 3.8686 3.9364 4.0497 4.1334 4.1572 4.2491 4.2908 4.3604 4.4098 4.4735 4.5125 4.6758 4.6924 4.7577 4.7710 4.8093 4.8402 4.9342 4.9482 7.1649 7.1653 7.3261 7.3276 7.4676 7.4685 7.5318 7.5331 8.2283 8.2392 8.4006 8.4124 8.9231 8.9300 9.1234 9.1235 9.9511 9.9637 10.1607 10.1671 10.3360 10.3438 10.5700 10.5728 10.6938 10.7017 11.3924 11.4004 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.0000 0.5000 ( 18962 PWs) bands (ev): -48.1747 -48.1747 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1411 -34.1411 -34.1411 -34.1411 -34.1400 -34.1400 -34.1400 -34.1400 -20.2671 -20.2671 -20.2589 -20.2589 -20.2455 -20.2455 -20.2407 -20.2407 -20.1115 -20.1115 -20.1044 -20.1044 -20.0974 -20.0974 -20.0799 -20.0799 -20.0358 -20.0358 -20.0327 -20.0327 -20.0208 -20.0208 -20.0167 -20.0167 -16.3154 -16.3154 -16.3149 -16.3149 -16.2593 -16.2593 -16.2588 -16.2588 -16.2246 -16.2246 -16.2235 -16.2235 -16.2139 -16.2139 -16.2127 -16.2127 -10.9486 -10.9486 -10.9483 -10.9483 -10.8581 -10.8581 -10.8581 -10.8581 -8.1409 -8.1409 -8.1408 -8.1407 -7.8963 -7.8963 -7.8962 -7.8962 -6.5218 -6.5218 -6.5212 -6.5212 -6.3876 -6.3875 -6.3872 -6.3872 -5.5114 -5.5114 -5.5030 -5.5030 -5.4219 -5.4219 -5.4130 -5.4130 -5.3589 -5.3589 -5.3531 -5.3531 -5.3253 -5.3253 -5.3223 -5.3222 0.1294 0.1294 0.1567 0.1567 0.2943 0.2943 0.3184 0.3184 0.4064 0.4064 0.4273 0.4273 0.5939 0.5939 0.6154 0.6154 3.5732 3.5732 3.6348 3.6348 3.8790 3.8790 3.9773 3.9773 4.0656 4.0656 4.2624 4.2624 4.3877 4.3877 4.4979 4.4979 4.7187 4.7187 4.7578 4.7578 4.7884 4.7884 4.9036 4.9036 7.2404 7.2404 7.2409 7.2409 7.4978 7.4979 7.4999 7.4999 8.3767 8.3767 8.3900 8.3900 9.1683 9.1683 9.1817 9.1817 9.9286 9.9286 9.9407 9.9407 10.4463 10.4463 10.4568 10.4568 11.0143 11.0143 11.0253 11.0254 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.2500-0.2500 ( 18952 PWs) bands (ev): -48.1747 -48.1747 -48.1746 -48.1746 -48.1744 -48.1744 -48.1743 -48.1743 -34.1414 -34.1414 -34.1407 -34.1407 -34.1401 -34.1401 -34.1399 -34.1399 -20.2677 -20.2654 -20.2585 -20.2568 -20.2523 -20.2472 -20.2415 -20.2347 -20.1134 -20.1117 -20.1045 -20.1034 -20.0964 -20.0959 -20.0821 -20.0794 -20.0379 -20.0354 -20.0333 -20.0270 -20.0252 -20.0197 -20.0187 -20.0148 -16.3176 -16.3176 -16.3076 -16.3073 -16.2759 -16.2757 -16.2516 -16.2510 -16.2243 -16.2233 -16.2196 -16.2189 -16.2170 -16.2170 -16.2116 -16.2102 -10.9429 -10.9427 -10.9421 -10.9421 -10.8668 -10.8666 -10.8612 -10.8612 -8.2416 -8.2416 -8.0043 -8.0040 -7.9352 -7.9349 -7.8918 -7.8917 -6.5218 -6.5212 -6.5028 -6.5027 -6.4434 -6.4427 -6.3522 -6.3518 -5.5106 -5.5082 -5.4945 -5.4943 -5.4576 -5.4460 -5.3871 -5.3822 -5.3770 -5.3655 -5.3484 -5.3347 -5.3333 -5.3326 -5.3227 -5.3223 0.1022 0.1202 0.2627 0.2635 0.2670 0.3009 0.3051 0.3114 0.3375 0.3598 0.4809 0.4902 0.5071 0.5255 0.6213 0.6226 3.5268 3.5352 3.5935 3.6184 3.7108 3.8096 3.9259 3.9794 4.1221 4.2080 4.2487 4.3347 4.4316 4.4513 4.4601 4.5912 4.6679 4.7099 4.7595 4.7657 4.7995 4.8573 4.9053 4.9590 7.1914 7.1918 7.3225 7.3245 7.4421 7.4439 7.5170 7.5183 8.3808 8.3830 8.4761 8.4873 9.0044 9.0166 9.1862 9.1933 9.9161 9.9375 10.2271 10.2278 10.3387 10.3463 10.4959 10.4981 10.7276 10.7323 11.3506 11.3663 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.2500 0.5000 ( 18960 PWs) bands (ev): -48.1746 -48.1746 -48.1746 -48.1746 -48.1744 -48.1744 -48.1744 -48.1744 -34.1410 -34.1410 -34.1410 -34.1410 -34.1401 -34.1401 -34.1401 -34.1401 -20.2653 -20.2653 -20.2578 -20.2578 -20.2482 -20.2482 -20.2404 -20.2404 -20.1115 -20.1115 -20.1014 -20.1014 -20.0977 -20.0977 -20.0829 -20.0829 -20.0342 -20.0342 -20.0311 -20.0311 -20.0219 -20.0219 -20.0182 -20.0182 -16.3136 -16.3136 -16.3130 -16.3130 -16.2681 -16.2681 -16.2673 -16.2673 -16.2206 -16.2206 -16.2193 -16.2193 -16.2123 -16.2123 -16.2111 -16.2111 -10.9426 -10.9426 -10.9424 -10.9424 -10.8647 -10.8647 -10.8646 -10.8646 -8.1120 -8.1120 -8.1118 -8.1118 -7.9269 -7.9269 -7.9267 -7.9267 -6.5056 -6.5056 -6.5050 -6.5050 -6.4010 -6.4010 -6.4004 -6.4004 -5.4999 -5.4999 -5.4919 -5.4919 -5.4234 -5.4234 -5.4119 -5.4119 -5.3628 -5.3628 -5.3549 -5.3549 -5.3352 -5.3352 -5.3284 -5.3284 0.1555 0.1555 0.1813 0.1813 0.3105 0.3105 0.3368 0.3368 0.3955 0.3955 0.4181 0.4181 0.5705 0.5705 0.5904 0.5904 3.5083 3.5083 3.5559 3.5559 3.7438 3.7438 3.8036 3.8036 4.2393 4.2393 4.3480 4.3481 4.4426 4.4426 4.5642 4.5642 4.6990 4.6990 4.7894 4.7894 4.8221 4.8221 4.9042 4.9042 7.2608 7.2608 7.2617 7.2617 7.4680 7.4680 7.4695 7.4696 8.5469 8.5469 8.5606 8.5606 9.1691 9.1691 9.1833 9.1833 10.0138 10.0139 10.0288 10.0288 10.5521 10.5521 10.5568 10.5568 10.8131 10.8132 10.8240 10.8240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 5.8373 ev ! total energy = -892.71516903 Ry Harris-Foulkes estimate = -892.71516903 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -720.97035834 Ry hartree contribution = 412.20353402 Ry xc contribution = -185.57399692 Ry ewald contribution = -398.37434779 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaBrO3.save init_run : 9.16s CPU 5.17s WALL ( 1 calls) electrons : 240.45s CPU 179.51s WALL ( 1 calls) Called by init_run: wfcinit : 8.46s CPU 4.74s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 201.32s CPU 158.90s WALL ( 10 calls) sum_band : 37.46s CPU 19.70s WALL ( 10 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.30s CPU 0.16s WALL ( 11 calls) newd : 0.74s CPU 0.40s WALL ( 11 calls) mix_rho : 0.32s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.22s WALL ( 294 calls) cegterg : 198.04s CPU 157.16s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.12s CPU 0.58s WALL ( 140 calls) addusdens : 0.60s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 127.78s CPU 90.01s WALL ( 715 calls) s_psi : 6.76s CPU 5.21s WALL ( 715 calls) g_psi : 0.16s CPU 0.15s WALL ( 561 calls) cdiaghg : 45.65s CPU 44.42s WALL ( 701 calls) cegterg:over : 8.31s CPU 8.28s WALL ( 561 calls) cegterg:upda : 7.22s CPU 6.32s WALL ( 561 calls) cegterg:last : 2.01s CPU 2.00s WALL ( 140 calls) cdiaghg:chol : 1.91s CPU 1.94s WALL ( 701 calls) cdiaghg:inve : 1.58s CPU 1.48s WALL ( 701 calls) cdiaghg:para : 3.37s CPU 3.39s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 111.82s CPU 78.01s WALL ( 715 calls) h_psi:vnl : 15.52s CPU 11.70s WALL ( 715 calls) add_vuspsi : 7.15s CPU 5.36s WALL ( 715 calls) General routines calbec : 13.50s CPU 8.94s WALL ( 855 calls) fft : 1.15s CPU 0.61s WALL ( 325 calls) ffts : 0.22s CPU 0.11s WALL ( 84 calls) fftw : 135.36s CPU 89.37s WALL ( 315524 calls) interpolate : 0.47s CPU 0.25s WALL ( 84 calls) Parallel routines fft_scatter : 92.93s CPU 64.70s WALL ( 315933 calls) PWSCF : 4m20.64s CPU 3m18.70s WALL This run was terminated on: 22:17:13 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=