Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 128 105 28 10042 7443 1024 Max 129 106 30 10050 7464 1027 Sum 4621 3787 1011 361595 268325 36923 bravais-lattice index = 14 lattice parameter (alat) = 13.9821 a.u. unit-cell volume = 5616.1798 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.982083 celldm(2)= 1.216110 celldm(3)= 1.762130 celldm(4)= 0.284183 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 1.216110 0.000000 ) a(3) = ( 0.000000 0.500767 1.689478 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.822294 -0.243731 ) b(3) = ( 0.000000 0.000000 0.591899 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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: /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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1972996), wk = 0.0740741 k( 3) = ( 0.0000000 0.2740979 -0.0812436), wk = 0.0740741 k( 4) = ( 0.0000000 0.2740979 0.1160561), wk = 0.0740741 k( 5) = ( 0.0000000 0.2740979 -0.2785432), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.1972996), wk = 0.0740741 k( 8) = ( 0.3333333 0.2740979 -0.0812436), wk = 0.0740741 k( 9) = ( 0.3333333 0.2740979 0.1160561), wk = 0.0740741 k( 10) = ( 0.3333333 0.2740979 -0.2785432), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.1972996), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2740979 0.0812436), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2740979 -0.1160561), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2740979 0.2785432), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 361595 G-vectors FFT dimensions: ( 72, 90, 125) Smooth grid: 268325 G-vectors FFT dimensions: ( 64, 80, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.16 Mb ( 1904, 212) NL pseudopotentials 7.21 Mb ( 952, 496) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.08 Mb ( 10043) G-vector shells 0.07 Mb ( 9795) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.64 Mb ( 1904, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.21 Mb ( 496, 2, 212) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 175.98263, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.3 total cpu time spent up to now is 92.4 secs total energy = -965.00490271 Ry Harris-Foulkes estimate = -965.37670866 Ry estimated scf accuracy < 0.60309993 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 5.7 total cpu time spent up to now is 145.4 secs total energy = -965.10365102 Ry Harris-Foulkes estimate = -965.21553730 Ry estimated scf accuracy < 0.21831585 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 6.0 total cpu time spent up to now is 217.3 secs total energy = -943.32499734 Ry Harris-Foulkes estimate = -969.30515035 Ry estimated scf accuracy < 20364.92208096 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.24E-04, avg # of iterations = 13.7 total cpu time spent up to now is 315.7 secs total energy = -965.08347659 Ry Harris-Foulkes estimate = -965.08370332 Ry estimated scf accuracy < 3.80449079 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.9 total cpu time spent up to now is 354.4 secs total energy = -965.16398135 Ry Harris-Foulkes estimate = -965.15945152 Ry estimated scf accuracy < 0.76992633 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 387.2 secs total energy = -965.17520719 Ry Harris-Foulkes estimate = -965.17383573 Ry estimated scf accuracy < 0.02978178 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.9 total cpu time spent up to now is 421.6 secs total energy = -965.17539376 Ry Harris-Foulkes estimate = -965.17606565 Ry estimated scf accuracy < 0.05689987 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.0 total cpu time spent up to now is 454.6 secs total energy = -965.17592672 Ry Harris-Foulkes estimate = -965.17606131 Ry estimated scf accuracy < 0.03240792 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 486.0 secs total energy = -965.17596848 Ry Harris-Foulkes estimate = -965.17602558 Ry estimated scf accuracy < 0.02739314 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 517.4 secs total energy = -965.17598231 Ry Harris-Foulkes estimate = -965.17601858 Ry estimated scf accuracy < 0.02630432 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 548.9 secs total energy = -965.17597766 Ry Harris-Foulkes estimate = -965.17599262 Ry estimated scf accuracy < 0.02326563 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 580.1 secs total energy = -965.17329565 Ry Harris-Foulkes estimate = -965.17600707 Ry estimated scf accuracy < 0.02485053 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.0 total cpu time spent up to now is 620.1 secs total energy = -965.16936518 Ry Harris-Foulkes estimate = -965.18218899 Ry estimated scf accuracy < 0.64708077 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.2 total cpu time spent up to now is 657.3 secs total energy = -965.17570106 Ry Harris-Foulkes estimate = -965.17577818 Ry estimated scf accuracy < 0.00390656 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.22E-06, avg # of iterations = 8.2 total cpu time spent up to now is 700.0 secs total energy = -965.17572222 Ry Harris-Foulkes estimate = -965.17579571 Ry estimated scf accuracy < 0.00320933 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 2.7 total cpu time spent up to now is 734.1 secs total energy = -965.17576129 Ry Harris-Foulkes estimate = -965.17576532 Ry estimated scf accuracy < 0.00014501 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 767.1 secs total energy = -965.17576340 Ry Harris-Foulkes estimate = -965.17576377 Ry estimated scf accuracy < 0.00000732 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 800.0 secs total energy = -965.17576358 Ry Harris-Foulkes estimate = -965.17576362 Ry estimated scf accuracy < 0.00000053 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 839.2 secs total energy = -965.17576356 Ry Harris-Foulkes estimate = -965.17576368 Ry estimated scf accuracy < 0.00000295 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 880.7 secs total energy = -965.17576260 Ry Harris-Foulkes estimate = -965.17576468 Ry estimated scf accuracy < 0.00010505 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 921.8 secs total energy = -965.17576364 Ry Harris-Foulkes estimate = -965.17576365 Ry estimated scf accuracy < 0.00000030 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.9 total cpu time spent up to now is 956.7 secs total energy = -965.17576363 Ry Harris-Foulkes estimate = -965.17576366 Ry estimated scf accuracy < 0.00000131 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 990.1 secs total energy = -965.17576364 Ry Harris-Foulkes estimate = -965.17576364 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1023.6 secs total energy = -965.17576364 Ry Harris-Foulkes estimate = -965.17576364 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1056.7 secs total energy = -965.17576364 Ry Harris-Foulkes estimate = -965.17576364 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1091.5 secs total energy = -965.17576364 Ry Harris-Foulkes estimate = -965.17576365 Ry estimated scf accuracy < 0.00000020 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1125.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33519 PWs) bands (ev): -12.2656 -12.2656 -12.1501 -12.1501 -12.0864 -12.0864 -12.0660 -12.0660 -11.8036 -11.8036 -11.7337 -11.7337 -11.6847 -11.6847 -11.6780 -11.6780 -11.6692 -11.6692 -11.6578 -11.6578 -11.6396 -11.6396 -11.6300 -11.6300 -11.5658 -11.5658 -11.5418 -11.5418 -11.5307 -11.5307 -11.5264 -11.5264 -9.1481 -9.1481 -9.1472 -9.1472 -9.1197 -9.1197 -9.1192 -9.1192 -9.0512 -9.0512 -9.0510 -9.0510 -9.0371 -9.0371 -9.0370 -9.0370 -6.9635 -6.9635 -6.9615 -6.9615 -6.9508 -6.9508 -6.9503 -6.9503 -6.9303 -6.9303 -6.9298 -6.9298 -6.8650 -6.8650 -6.8636 -6.8636 -6.8587 -6.8587 -6.8579 -6.8579 -6.8495 -6.8495 -6.8489 -6.8489 -3.2589 -3.2589 -3.1196 -3.1196 -2.9193 -2.9193 -2.8632 -2.8632 -2.5743 -2.5743 -2.5375 -2.5375 -2.1430 -2.1430 -1.9182 -1.9182 -1.3472 -1.3472 -1.2347 -1.2347 -1.1668 -1.1668 -1.0704 -1.0704 -1.0006 -1.0006 -0.9825 -0.9825 -0.8822 -0.8822 -0.8519 -0.8519 -0.7884 -0.7884 -0.7102 -0.7102 -0.6205 -0.6205 -0.5956 -0.5956 -0.2102 -0.2102 -0.1310 -0.1310 0.0096 0.0096 0.0842 0.0842 0.1147 0.1147 0.1832 0.1832 0.2623 0.2623 0.3327 0.3327 0.3481 0.3481 0.3825 0.3825 0.4891 0.4891 0.4920 0.4920 0.5554 0.5554 0.6235 0.6235 0.6751 0.6751 0.7952 0.7952 0.7999 0.7999 0.8453 0.8453 0.9409 0.9409 0.9883 0.9883 1.0659 1.0659 1.0740 1.0740 1.1034 1.1034 1.1404 1.1404 1.2018 1.2018 1.2383 1.2383 1.2591 1.2591 1.3439 1.3439 1.3722 1.3722 1.3988 1.3988 1.4607 1.4607 1.5069 1.5069 5.1851 5.1851 5.2590 5.2590 5.4982 5.4982 5.7198 5.7198 6.2522 6.2522 6.3152 6.3152 6.3895 6.3895 6.4616 6.4616 6.7441 6.7441 6.8610 6.8610 6.9636 6.9636 7.0942 7.0942 7.2420 7.2420 7.2701 7.2701 7.4345 7.4345 7.5608 7.5608 7.9622 7.9622 8.3125 8.3128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1973 ( 33512 PWs) bands (ev): -12.2424 -12.2424 -12.1865 -12.1865 -12.0812 -12.0812 -12.0706 -12.0706 -11.7665 -11.7665 -11.7162 -11.7162 -11.7084 -11.7084 -11.6846 -11.6846 -11.6754 -11.6754 -11.6645 -11.6645 -11.6380 -11.6380 -11.6338 -11.6338 -11.5551 -11.5551 -11.5382 -11.5382 -11.5377 -11.5377 -11.5304 -11.5304 -9.1479 -9.1479 -9.1474 -9.1474 -9.1196 -9.1196 -9.1194 -9.1194 -9.0512 -9.0512 -9.0511 -9.0511 -9.0371 -9.0371 -9.0371 -9.0371 -6.9630 -6.9630 -6.9620 -6.9620 -6.9507 -6.9507 -6.9504 -6.9504 -6.9301 -6.9301 -6.9299 -6.9299 -6.8647 -6.8647 -6.8640 -6.8640 -6.8585 -6.8585 -6.8581 -6.8581 -6.8493 -6.8493 -6.8490 -6.8490 -3.1779 -3.1779 -3.0732 -3.0732 -2.9872 -2.9872 -2.9721 -2.9721 -2.5670 -2.5670 -2.5486 -2.5486 -2.0716 -2.0716 -1.9643 -1.9643 -1.3036 -1.3036 -1.2540 -1.2540 -1.1229 -1.1229 -1.0623 -1.0623 -0.9905 -0.9905 -0.9618 -0.9618 -0.8668 -0.8668 -0.8405 -0.8405 -0.7944 -0.7944 -0.7661 -0.7661 -0.6653 -0.6653 -0.6143 -0.6143 -0.1816 -0.1816 -0.1349 -0.1349 0.0243 0.0243 0.0531 0.0531 0.0995 0.0995 0.1697 0.1697 0.2553 0.2553 0.3038 0.3038 0.3447 0.3447 0.4028 0.4028 0.4750 0.4750 0.5304 0.5304 0.5653 0.5653 0.6222 0.6222 0.7454 0.7454 0.7843 0.7843 0.8448 0.8448 0.8835 0.8835 0.9250 0.9250 0.9958 0.9958 1.0623 1.0623 1.0903 1.0903 1.1238 1.1238 1.1301 1.1301 1.1896 1.1896 1.2350 1.2350 1.2725 1.2725 1.2973 1.2973 1.3426 1.3426 1.3975 1.3975 1.4354 1.4354 1.4572 1.4572 5.1959 5.1959 5.2346 5.2346 5.5604 5.5604 5.6698 5.6698 6.2558 6.2558 6.3316 6.3316 6.4855 6.4855 6.6244 6.6244 6.7778 6.7778 6.7959 6.7959 6.9183 6.9183 7.0881 7.0881 7.2023 7.2023 7.2351 7.2351 7.3207 7.3207 7.3923 7.3923 8.1154 8.1154 8.1439 8.1440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741-0.0812 ( 33540 PWs) bands (ev): -12.2279 -12.2279 -12.1414 -12.1414 -12.1350 -12.1350 -12.0780 -12.0780 -11.8019 -11.8019 -11.7226 -11.7226 -11.6843 -11.6843 -11.6840 -11.6840 -11.6706 -11.6706 -11.6584 -11.6584 -11.6375 -11.6375 -11.6276 -11.6276 -11.5558 -11.5558 -11.5426 -11.5426 -11.5417 -11.5417 -11.5204 -11.5204 -9.1484 -9.1484 -9.1473 -9.1473 -9.1197 -9.1197 -9.1191 -9.1191 -9.0514 -9.0514 -9.0511 -9.0511 -9.0372 -9.0372 -9.0368 -9.0368 -6.9638 -6.9638 -6.9616 -6.9616 -6.9510 -6.9510 -6.9503 -6.9503 -6.9303 -6.9303 -6.9293 -6.9293 -6.8651 -6.8651 -6.8638 -6.8638 -6.8592 -6.8592 -6.8579 -6.8579 -6.8494 -6.8494 -6.8489 -6.8489 -3.2409 -3.2409 -3.1533 -3.1533 -2.9422 -2.9422 -2.8599 -2.8599 -2.4280 -2.4280 -2.4191 -2.4191 -2.2305 -2.2305 -2.0295 -2.0295 -1.3599 -1.3599 -1.2721 -1.2721 -1.1905 -1.1905 -1.1281 -1.1281 -1.0107 -1.0107 -0.9403 -0.9403 -0.8745 -0.8745 -0.8458 -0.8458 -0.7667 -0.7667 -0.7084 -0.7084 -0.6729 -0.6729 -0.6116 -0.6116 -0.1376 -0.1376 -0.0405 -0.0405 -0.0138 -0.0138 0.0602 0.0602 0.1162 0.1162 0.1934 0.1934 0.2296 0.2296 0.2700 0.2700 0.3693 0.3693 0.4394 0.4394 0.4886 0.4886 0.5271 0.5271 0.6313 0.6313 0.6830 0.6830 0.7133 0.7133 0.7536 0.7536 0.7685 0.7685 0.8237 0.8237 0.8847 0.8847 0.9761 0.9761 1.0197 1.0197 1.0458 1.0458 1.0809 1.0809 1.1401 1.1401 1.1748 1.1748 1.2050 1.2050 1.2681 1.2681 1.3245 1.3245 1.3872 1.3872 1.4137 1.4137 1.4475 1.4475 1.5134 1.5134 5.2297 5.2297 5.4268 5.4268 5.4493 5.4493 5.6919 5.6919 6.1456 6.1456 6.3400 6.3400 6.5230 6.5230 6.6367 6.6367 6.7570 6.7570 6.8661 6.8661 6.9850 6.9850 7.0823 7.0823 7.1724 7.1724 7.3184 7.3184 7.3962 7.3962 7.5244 7.5244 8.0082 8.0084 8.1349 8.1358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741 0.1161 ( 33544 PWs) bands (ev): -12.2230 -12.2230 -12.1503 -12.1503 -12.1114 -12.1114 -12.1057 -12.1057 -11.7726 -11.7726 -11.7108 -11.7108 -11.7064 -11.7064 -11.6821 -11.6821 -11.6808 -11.6808 -11.6680 -11.6680 -11.6342 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0.9068 0.9068 0.9436 0.9436 1.0097 1.0097 1.0515 1.0515 1.0832 1.0832 1.1577 1.1577 1.1667 1.1667 1.1841 1.1841 1.2194 1.2194 1.2805 1.2805 1.3782 1.3782 1.4030 1.4030 1.4678 1.4678 1.5096 1.5096 5.2917 5.2917 5.4292 5.4292 5.5215 5.5215 5.6553 5.6553 6.2040 6.2040 6.3960 6.3960 6.5108 6.5108 6.6355 6.6355 6.7427 6.7427 6.8134 6.8134 6.9327 6.9327 7.0760 7.0760 7.1414 7.1414 7.3107 7.3107 7.3958 7.3958 7.4740 7.4740 8.0841 8.0841 8.1658 8.1658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741-0.2785 ( 33575 PWs) bands (ev): -12.1944 -12.1944 -12.1824 -12.1824 -12.1395 -12.1395 -12.0762 -12.0762 -11.7691 -11.7691 -11.7068 -11.7068 -11.7026 -11.7026 -11.6848 -11.6848 -11.6821 -11.6821 -11.6715 -11.6715 -11.6361 -11.6361 -11.6292 -11.6292 -11.5480 -11.5480 -11.5440 -11.5440 -11.5379 -11.5379 -11.5254 -11.5254 -9.1481 -9.1481 -9.1475 -9.1475 -9.1196 -9.1196 -9.1192 -9.1192 -9.0514 -9.0514 -9.0511 -9.0511 -9.0372 -9.0372 -9.0368 -9.0368 -6.9634 -6.9634 -6.9621 -6.9621 -6.9509 -6.9509 -6.9504 -6.9504 -6.9302 -6.9302 -6.9293 -6.9293 -6.8648 -6.8648 -6.8642 -6.8642 -6.8590 -6.8590 -6.8581 -6.8581 -6.8493 -6.8493 -6.8490 -6.8490 -3.1622 -3.1622 -3.0997 -3.0997 -3.0453 -3.0453 -2.9255 -2.9255 -2.5047 -2.5047 -2.3779 -2.3779 -2.1339 -2.1339 -2.0773 -2.0773 -1.3308 -1.3308 -1.2441 -1.2441 -1.1834 -1.1834 -1.0810 -1.0810 -1.0570 -1.0570 -0.9832 -0.9832 -0.9039 -0.9039 -0.8191 -0.8191 -0.7603 -0.7603 -0.7207 -0.7207 -0.6435 -0.6435 -0.5998 -0.5998 -0.1380 -0.1380 -0.0887 -0.0887 -0.0345 -0.0345 0.0711 0.0711 0.1096 0.1096 0.1568 0.1568 0.2808 0.2808 0.3136 0.3136 0.3476 0.3476 0.4122 0.4122 0.5166 0.5166 0.5473 0.5473 0.6101 0.6101 0.6945 0.6945 0.7406 0.7406 0.7587 0.7587 0.8337 0.8337 0.8618 0.8618 0.9102 0.9102 0.9391 0.9391 1.0120 1.0120 1.0411 1.0411 1.0562 1.0562 1.1089 1.1089 1.1604 1.1604 1.2015 1.2015 1.2277 1.2277 1.3180 1.3180 1.3722 1.3722 1.4057 1.4057 1.4325 1.4325 1.5133 1.5133 5.2599 5.2599 5.4412 5.4412 5.4891 5.4891 5.6895 5.6895 6.2501 6.2501 6.3761 6.3761 6.4653 6.4653 6.6556 6.6556 6.8026 6.8026 6.8437 6.8437 6.9669 6.9669 7.0358 7.0358 7.1213 7.1213 7.2240 7.2240 7.3682 7.3682 7.4619 7.4619 8.0908 8.0914 8.1112 8.1140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 33528 PWs) bands (ev): -12.2026 -12.2026 -12.1116 -12.1116 -12.0916 -12.0916 -12.0701 -12.0701 -11.8004 -11.8004 -11.7469 -11.7469 -11.7198 -11.7198 -11.7065 -11.7065 -11.6873 -11.6873 -11.6609 -11.6609 -11.6564 -11.6564 -11.6463 -11.6463 -11.5602 -11.5602 -11.5404 -11.5404 -11.5286 -11.5286 -11.5249 -11.5249 -9.1479 -9.1479 -9.1470 -9.1470 -9.1198 -9.1198 -9.1193 -9.1193 -9.0515 -9.0515 -9.0512 -9.0512 -9.0373 -9.0373 -9.0370 -9.0370 -6.9631 -6.9631 -6.9612 -6.9612 -6.9503 -6.9503 -6.9499 -6.9499 -6.9304 -6.9304 -6.9299 -6.9299 -6.8651 -6.8651 -6.8640 -6.8640 -6.8587 -6.8587 -6.8580 -6.8580 -6.8496 -6.8496 -6.8489 -6.8489 -3.1324 -3.1324 -2.9728 -2.9728 -2.9274 -2.9274 -2.8296 -2.8296 -2.5073 -2.5073 -2.3906 -2.3906 -2.2796 -2.2796 -2.0006 -2.0006 -1.3807 -1.3807 -1.2616 -1.2616 -1.2088 -1.2088 -1.1590 -1.1590 -1.0119 -1.0119 -0.9398 -0.9398 -0.8545 -0.8545 -0.7852 -0.7852 -0.7589 -0.7589 -0.6790 -0.6790 -0.6262 -0.6262 -0.5426 -0.5426 -0.1282 -0.1282 -0.0657 -0.0657 0.0378 0.0378 0.0711 0.0711 0.1289 0.1289 0.1532 0.1532 0.2180 0.2180 0.2689 0.2689 0.3110 0.3110 0.3736 0.3736 0.3999 0.3999 0.5478 0.5478 0.6079 0.6079 0.6580 0.6580 0.6971 0.6971 0.7373 0.7373 0.7817 0.7817 0.8001 0.8001 0.8772 0.8772 0.9278 0.9278 0.9516 0.9516 1.0155 1.0155 1.0419 1.0419 1.0965 1.0965 1.1081 1.1081 1.1476 1.1476 1.2057 1.2057 1.2630 1.2630 1.3286 1.3286 1.3779 1.3779 1.4020 1.4020 1.4294 1.4294 5.3053 5.3053 5.4514 5.4514 5.5957 5.5957 5.7316 5.7316 6.2298 6.2298 6.4298 6.4298 6.5701 6.5701 6.7410 6.7410 6.8381 6.8381 6.8732 6.8732 7.0123 7.0123 7.0694 7.0694 7.2535 7.2535 7.5063 7.5063 7.5680 7.5680 7.7736 7.7736 8.0870 8.0872 8.2227 8.2235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1973 ( 33517 PWs) bands (ev): -12.1833 -12.1833 -12.1384 -12.1384 -12.0867 -12.0867 -12.0766 -12.0766 -11.7767 -11.7767 -11.7494 -11.7494 -11.7285 -11.7285 -11.7134 -11.7134 -11.6777 -11.6777 -11.6666 -11.6666 -11.6512 -11.6512 -11.6464 -11.6464 -11.5565 -11.5565 -11.5460 -11.5460 -11.5293 -11.5293 -11.5280 -11.5280 -9.1477 -9.1477 -9.1472 -9.1472 -9.1197 -9.1197 -9.1194 -9.1194 -9.0515 -9.0515 -9.0513 -9.0513 -9.0372 -9.0372 -9.0370 -9.0370 -6.9626 -6.9626 -6.9616 -6.9616 -6.9502 -6.9502 -6.9500 -6.9500 -6.9302 -6.9302 -6.9300 -6.9300 -6.8648 -6.8648 -6.8643 -6.8643 -6.8586 -6.8586 -6.8581 -6.8581 -6.8494 -6.8494 -6.8491 -6.8491 -3.0745 -3.0745 -2.9675 -2.9675 -2.9416 -2.9416 -2.9245 -2.9245 -2.4680 -2.4680 -2.4125 -2.4125 -2.2046 -2.2046 -2.0657 -2.0657 -1.3322 -1.3322 -1.2570 -1.2570 -1.2029 -1.2029 -1.1548 -1.1548 -0.9869 -0.9869 -0.9429 -0.9429 -0.8582 -0.8582 -0.8225 -0.8225 -0.7185 -0.7185 -0.6916 -0.6916 -0.6113 -0.6113 -0.5794 -0.5794 -0.1666 -0.1666 -0.1161 -0.1161 0.0066 0.0066 0.0459 0.0459 0.1164 0.1164 0.1407 0.1407 0.2039 0.2039 0.2768 0.2768 0.3398 0.3398 0.3759 0.3759 0.4805 0.4805 0.5438 0.5438 0.5999 0.5999 0.6332 0.6332 0.7139 0.7139 0.7283 0.7283 0.7929 0.7929 0.8442 0.8442 0.8834 0.8834 0.9329 0.9329 0.9725 0.9725 1.0155 1.0155 1.0479 1.0479 1.0906 1.0906 1.1346 1.1346 1.1654 1.1654 1.2196 1.2196 1.2771 1.2771 1.3142 1.3142 1.3516 1.3516 1.3838 1.3838 1.4017 1.4017 5.3046 5.3046 5.4391 5.4391 5.6087 5.6087 5.6969 5.6969 6.2987 6.2987 6.4157 6.4157 6.5780 6.5780 6.6728 6.6728 6.8195 6.8195 6.8822 6.8822 6.9845 6.9845 7.0931 7.0931 7.2801 7.2801 7.4246 7.4246 7.5655 7.5655 7.6706 7.6706 8.1473 8.1476 8.1745 8.1747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2741-0.0812 ( 33544 PWs) bands (ev): -12.1733 -12.1733 -12.1115 -12.1115 -12.1075 -12.1075 -12.0842 -12.0842 -11.7919 -11.7919 -11.7496 -11.7496 -11.7279 -11.7279 -11.7120 -11.7120 -11.6889 -11.6889 -11.6713 -11.6713 -11.6569 -11.6569 -11.6449 -11.6449 -11.5498 -11.5498 -11.5411 -11.5411 -11.5269 -11.5269 -11.5174 -11.5174 -9.1482 -9.1482 -9.1471 -9.1471 -9.1198 -9.1198 -9.1193 -9.1193 -9.0516 -9.0516 -9.0512 -9.0512 -9.0373 -9.0373 -9.0370 -9.0370 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5.5821 5.7544 5.7544 6.2157 6.2157 6.4748 6.4748 6.5911 6.5911 6.6896 6.6896 6.8409 6.8409 6.8890 6.8890 7.0226 7.0226 7.2041 7.2041 7.2586 7.2586 7.3935 7.3935 7.6215 7.6215 7.6914 7.6914 8.0683 8.0683 8.1703 8.1704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2741 0.1161 ( 33537 PWs) bands (ev): -12.1734 -12.1734 -12.1206 -12.1206 -12.1004 -12.1004 -12.0814 -12.0814 -11.7806 -11.7806 -11.7511 -11.7511 -11.7412 -11.7412 -11.7219 -11.7219 -11.6800 -11.6800 -11.6720 -11.6720 -11.6519 -11.6519 -11.6466 -11.6466 -11.5493 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0.9677 1.0123 1.0123 1.0524 1.0524 1.0969 1.0969 1.1478 1.1478 1.1864 1.1864 1.2194 1.2194 1.2813 1.2813 1.3199 1.3199 1.3761 1.3761 1.4517 1.4517 1.4695 1.4695 5.3265 5.3265 5.4554 5.4554 5.6100 5.6100 5.6922 5.6922 6.2625 6.2625 6.4269 6.4269 6.6082 6.6082 6.6947 6.6947 6.8089 6.8089 6.8850 6.8850 6.9815 6.9815 7.1812 7.1812 7.3103 7.3103 7.4027 7.4027 7.4857 7.4857 7.6631 7.6631 8.0630 8.0631 8.2121 8.2122 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2741-0.2785 ( 33542 PWs) bands (ev): -12.1479 -12.1479 -12.1391 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0.2004 0.2393 0.2393 0.3297 0.3297 0.3881 0.3881 0.4526 0.4526 0.5125 0.5125 0.5951 0.5951 0.6270 0.6270 0.7059 0.7059 0.7597 0.7597 0.8066 0.8066 0.8502 0.8502 0.9009 0.9009 0.9292 0.9292 0.9886 0.9886 1.0349 1.0349 1.0645 1.0645 1.0787 1.0787 1.1467 1.1467 1.1853 1.1853 1.2190 1.2190 1.2680 1.2680 1.3392 1.3392 1.3640 1.3640 1.4123 1.4123 1.4667 1.4667 5.3146 5.3146 5.4471 5.4471 5.6024 5.6024 5.7274 5.7274 6.2635 6.2635 6.4788 6.4788 6.5474 6.5474 6.6803 6.6803 6.8041 6.8041 6.9024 6.9024 7.0349 7.0349 7.1546 7.1546 7.2398 7.2398 7.3072 7.3072 7.5688 7.5688 7.6869 7.6869 8.0993 8.0994 8.2232 8.2234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1973 ( 33517 PWs) bands (ev): -12.1833 -12.1833 -12.1384 -12.1384 -12.0867 -12.0867 -12.0766 -12.0766 -11.7767 -11.7767 -11.7494 -11.7494 -11.7285 -11.7285 -11.7134 -11.7134 -11.6777 -11.6777 -11.6666 -11.6666 -11.6512 -11.6512 -11.6464 -11.6464 -11.5565 -11.5565 -11.5459 -11.5459 -11.5293 -11.5293 -11.5280 -11.5280 -9.1477 -9.1477 -9.1472 -9.1472 -9.1197 -9.1197 -9.1194 -9.1194 -9.0515 -9.0515 -9.0513 -9.0513 -9.0372 -9.0372 -9.0370 -9.0370 -6.9626 -6.9626 -6.9616 -6.9616 -6.9502 -6.9502 -6.9500 -6.9500 -6.9302 -6.9302 -6.9300 -6.9300 -6.8648 -6.8648 -6.8643 -6.8643 -6.8586 -6.8586 -6.8581 -6.8581 -6.8494 -6.8494 -6.8491 -6.8491 -3.0745 -3.0745 -2.9675 -2.9675 -2.9416 -2.9416 -2.9245 -2.9245 -2.4680 -2.4680 -2.4125 -2.4125 -2.2046 -2.2046 -2.0657 -2.0657 -1.3322 -1.3322 -1.2570 -1.2570 -1.2029 -1.2029 -1.1548 -1.1548 -0.9869 -0.9869 -0.9429 -0.9429 -0.8582 -0.8582 -0.8225 -0.8225 -0.7185 -0.7185 -0.6916 -0.6916 -0.6113 -0.6113 -0.5794 -0.5794 -0.1666 -0.1666 -0.1161 -0.1161 0.0066 0.0066 0.0459 0.0459 0.1164 0.1164 0.1407 0.1407 0.2039 0.2039 0.2768 0.2768 0.3398 0.3398 0.3759 0.3759 0.4805 0.4805 0.5438 0.5438 0.5999 0.5999 0.6332 0.6332 0.7139 0.7139 0.7283 0.7283 0.7929 0.7929 0.8442 0.8442 0.8834 0.8834 0.9329 0.9329 0.9725 0.9725 1.0155 1.0155 1.0479 1.0479 1.0906 1.0906 1.1346 1.1346 1.1654 1.1654 1.2196 1.2196 1.2771 1.2771 1.3142 1.3142 1.3516 1.3516 1.3838 1.3838 1.4017 1.4017 5.3046 5.3046 5.4391 5.4391 5.6087 5.6087 5.6969 5.6969 6.2987 6.2987 6.4157 6.4157 6.5780 6.5780 6.6728 6.6728 6.8195 6.8195 6.8822 6.8822 6.9845 6.9845 7.0931 7.0931 7.2801 7.2801 7.4246 7.4246 7.5655 7.5655 7.6706 7.6706 8.1473 8.1476 8.1746 8.1749 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2741 0.0812 ( 33544 PWs) bands (ev): -12.1733 -12.1733 -12.1115 -12.1115 -12.1075 -12.1075 -12.0842 -12.0842 -11.7919 -11.7919 -11.7496 -11.7496 -11.7279 -11.7279 -11.7120 -11.7120 -11.6889 -11.6889 -11.6713 -11.6713 -11.6569 -11.6569 -11.6449 -11.6449 -11.5498 -11.5498 -11.5411 -11.5411 -11.5269 -11.5269 -11.5174 -11.5174 -9.1482 -9.1482 -9.1471 -9.1471 -9.1198 -9.1198 -9.1193 -9.1193 -9.0516 -9.0516 -9.0512 -9.0512 -9.0373 -9.0373 -9.0370 -9.0370 -6.9636 -6.9636 -6.9614 -6.9614 -6.9507 -6.9507 -6.9500 -6.9500 -6.9302 -6.9302 -6.9298 -6.9298 -6.8650 -6.8650 -6.8639 -6.8639 -6.8587 -6.8587 -6.8577 -6.8577 -6.8497 -6.8497 -6.8490 -6.8490 -3.0864 -3.0864 -3.0148 -3.0148 -2.9041 -2.9041 -2.8268 -2.8268 -2.4151 -2.4151 -2.3493 -2.3493 -2.2978 -2.2978 -2.1147 -2.1147 -1.3460 -1.3460 -1.2423 -1.2423 -1.1956 -1.1956 -1.1196 -1.1196 -1.0331 -1.0331 -0.9494 -0.9494 -0.9057 -0.9057 -0.8396 -0.8396 -0.7770 -0.7770 -0.7146 -0.7146 -0.6246 -0.6246 -0.5608 -0.5608 -0.1682 -0.1682 -0.0694 -0.0694 -0.0357 -0.0357 0.0304 0.0304 0.0995 0.0995 0.1641 0.1641 0.2131 0.2131 0.2946 0.2946 0.3533 0.3533 0.3865 0.3865 0.4749 0.4749 0.5436 0.5436 0.5844 0.5844 0.6453 0.6453 0.6997 0.6997 0.7587 0.7587 0.7852 0.7852 0.8272 0.8272 0.8551 0.8551 0.8799 0.8799 0.9270 0.9270 0.9929 0.9929 1.0339 1.0339 1.0879 1.0879 1.1361 1.1361 1.1918 1.1918 1.2480 1.2480 1.2980 1.2980 1.3394 1.3394 1.3716 1.3716 1.4316 1.4316 1.4745 1.4745 5.3020 5.3020 5.4564 5.4564 5.5821 5.5821 5.7544 5.7544 6.2157 6.2157 6.4748 6.4748 6.5911 6.5911 6.6896 6.6896 6.8409 6.8409 6.8890 6.8890 7.0226 7.0226 7.2041 7.2041 7.2586 7.2586 7.3935 7.3935 7.6215 7.6215 7.6914 7.6914 8.0683 8.0683 8.1704 8.1704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2741-0.1161 ( 33537 PWs) bands (ev): -12.1734 -12.1734 -12.1206 -12.1206 -12.1004 -12.1004 -12.0814 -12.0814 -11.7806 -11.7806 -11.7511 -11.7511 -11.7412 -11.7412 -11.7219 -11.7219 -11.6800 -11.6800 -11.6720 -11.6720 -11.6519 -11.6519 -11.6466 -11.6466 -11.5493 -11.5493 -11.5404 -11.5404 -11.5232 -11.5232 -11.5212 -11.5212 -9.1479 -9.1479 -9.1474 -9.1474 -9.1197 -9.1197 -9.1194 -9.1194 -9.0515 -9.0515 -9.0512 -9.0512 -9.0372 -9.0372 -9.0370 -9.0370 -6.9630 -6.9630 -6.9620 -6.9620 -6.9505 -6.9505 -6.9502 -6.9502 -6.9302 -6.9302 -6.9298 -6.9298 -6.8648 -6.8648 -6.8643 -6.8643 -6.8585 -6.8585 -6.8578 -6.8578 -6.8495 -6.8495 -6.8492 -6.8492 -3.0658 -3.0658 -2.9697 -2.9697 -2.9404 -2.9404 -2.8741 -2.8741 -2.4258 -2.4258 -2.3681 -2.3681 -2.2766 -2.2766 -2.1012 -2.1012 -1.3369 -1.3369 -1.2617 -1.2617 -1.1628 -1.1628 -1.1248 -1.1248 -1.0042 -1.0042 -0.9539 -0.9539 -0.8608 -0.8608 -0.8134 -0.8134 -0.7431 -0.7431 -0.7241 -0.7241 -0.6505 -0.6505 -0.5824 -0.5824 -0.1926 -0.1926 -0.1211 -0.1211 -0.0287 -0.0287 0.0131 0.0131 0.0835 0.0835 0.1450 0.1450 0.2185 0.2185 0.2528 0.2528 0.3338 0.3338 0.3876 0.3876 0.4617 0.4617 0.5256 0.5256 0.5898 0.5898 0.6303 0.6303 0.6849 0.6849 0.7623 0.7623 0.7969 0.7969 0.8350 0.8350 0.8946 0.8946 0.9321 0.9321 0.9677 0.9677 1.0123 1.0123 1.0524 1.0524 1.0969 1.0969 1.1478 1.1478 1.1864 1.1864 1.2194 1.2194 1.2813 1.2813 1.3199 1.3199 1.3761 1.3761 1.4517 1.4517 1.4695 1.4695 5.3265 5.3265 5.4554 5.4554 5.6100 5.6100 5.6922 5.6922 6.2625 6.2625 6.4269 6.4269 6.6082 6.6082 6.6947 6.6947 6.8089 6.8089 6.8850 6.8850 6.9815 6.9815 7.1812 7.1812 7.3103 7.3103 7.4027 7.4027 7.4857 7.4857 7.6631 7.6631 8.0631 8.0631 8.2119 8.2123 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2741 0.2785 ( 33542 PWs) bands (ev): -12.1479 -12.1479 -12.1391 -12.1391 -12.1185 -12.1185 -12.0750 -12.0750 -11.7758 -11.7758 -11.7478 -11.7478 -11.7377 -11.7377 -11.7233 -11.7233 -11.6814 -11.6814 -11.6730 -11.6730 -11.6521 -11.6521 -11.6461 -11.6461 -11.5487 -11.5487 -11.5423 -11.5423 -11.5275 -11.5275 -11.5191 -11.5191 -9.1479 -9.1479 -9.1474 -9.1474 -9.1196 -9.1196 -9.1194 -9.1194 -9.0515 -9.0515 -9.0513 -9.0513 -9.0373 -9.0373 -9.0370 -9.0370 -6.9631 -6.9631 -6.9619 -6.9619 -6.9506 -6.9506 -6.9501 -6.9501 -6.9302 -6.9302 -6.9298 -6.9298 -6.8648 -6.8648 -6.8642 -6.8642 -6.8586 -6.8586 -6.8578 -6.8578 -6.8495 -6.8495 -6.8492 -6.8492 -3.0257 -3.0257 -3.0070 -3.0070 -2.9496 -2.9496 -2.8814 -2.8814 -2.4112 -2.4112 -2.3565 -2.3565 -2.2068 -2.2068 -2.1862 -2.1862 -1.3053 -1.3053 -1.2265 -1.2265 -1.1925 -1.1925 -1.1214 -1.1214 -1.0541 -1.0541 -0.9703 -0.9703 -0.8906 -0.8906 -0.8113 -0.8113 -0.7545 -0.7545 -0.6999 -0.6999 -0.6313 -0.6313 -0.5818 -0.5818 -0.1479 -0.1479 -0.1128 -0.1128 -0.0731 -0.0731 0.0449 0.0449 0.0869 0.0869 0.1473 0.1473 0.2004 0.2004 0.2393 0.2393 0.3297 0.3297 0.3881 0.3881 0.4526 0.4526 0.5125 0.5125 0.5951 0.5951 0.6270 0.6270 0.7059 0.7059 0.7597 0.7597 0.8066 0.8066 0.8502 0.8502 0.9009 0.9009 0.9291 0.9291 0.9886 0.9886 1.0349 1.0349 1.0645 1.0645 1.0787 1.0787 1.1467 1.1467 1.1853 1.1853 1.2190 1.2190 1.2680 1.2680 1.3392 1.3392 1.3640 1.3640 1.4123 1.4123 1.4667 1.4667 5.3146 5.3146 5.4471 5.4471 5.6024 5.6024 5.7274 5.7274 6.2635 6.2635 6.4788 6.4788 6.5474 6.5474 6.6803 6.6803 6.8041 6.8041 6.9024 6.9024 7.0349 7.0349 7.1546 7.1546 7.2398 7.2398 7.3072 7.3072 7.5688 7.5688 7.6869 7.6869 8.0994 8.0994 8.2233 8.2235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1818 ev ! total energy = -965.17576364 Ry Harris-Foulkes estimate = -965.17576364 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.65536535 Ry hartree contribution = 212.87914946 Ry xc contribution = -278.21123275 Ry ewald contribution = -630.18831501 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file AlTlBr4.save init_run : 21.28s CPU 14.65s WALL ( 1 calls) electrons : 1564.26s CPU 1108.44s WALL ( 1 calls) Called by init_run: wfcinit : 17.64s CPU 12.01s WALL ( 1 calls) potinit : 0.59s CPU 0.54s WALL ( 1 calls) Called by electrons: c_bands : 1173.37s CPU 902.42s WALL ( 28 calls) sum_band : 361.93s CPU 188.48s WALL ( 28 calls) v_of_rho : 1.16s CPU 0.60s WALL ( 28 calls) v_h : 0.08s CPU 0.04s WALL ( 28 calls) v_xc : 1.09s CPU 0.55s WALL ( 28 calls) newd : 26.25s CPU 16.16s WALL ( 28 calls) mix_rho : 1.44s CPU 0.74s WALL ( 28 calls) Called by c_bands: init_us_2 : 8.14s CPU 4.27s WALL ( 798 calls) cegterg : 1089.71s CPU 858.65s WALL ( 392 calls) Called by sum_band: sum_band:bec : 16.95s CPU 8.58s WALL ( 392 calls) addusdens : 20.99s CPU 14.18s WALL ( 28 calls) Called by *egterg: h_psi : 712.13s CPU 491.21s WALL ( 1604 calls) s_psi : 65.75s CPU 65.38s WALL ( 1604 calls) g_psi : 2.09s CPU 2.15s WALL ( 1198 calls) cdiaghg : 125.55s CPU 127.46s WALL ( 1576 calls) cegterg:over : 56.52s CPU 56.27s WALL ( 1198 calls) cegterg:upda : 51.69s CPU 52.96s WALL ( 1198 calls) cegterg:last : 24.04s CPU 24.02s WALL ( 406 calls) cdiaghg:chol : 8.00s CPU 8.45s WALL ( 1576 calls) cdiaghg:inve : 6.62s CPU 6.57s WALL ( 1576 calls) cdiaghg:para : 11.99s CPU 12.28s WALL ( 3152 calls) Called by h_psi: h_psi:vloc : 580.32s CPU 361.16s WALL ( 1604 calls) h_psi:vnl : 124.85s CPU 124.89s WALL ( 1604 calls) add_vuspsi : 59.89s CPU 60.04s WALL ( 1604 calls) General routines calbec : 145.55s CPU 105.83s WALL ( 1996 calls) fft : 3.28s CPU 1.73s WALL ( 862 calls) ffts : 0.96s CPU 0.49s WALL ( 224 calls) fftw : 760.23s CPU 443.25s WALL ( 950852 calls) interpolate : 1.62s CPU 0.84s WALL ( 224 calls) Parallel routines fft_scatter : 223.97s CPU 161.89s WALL ( 951938 calls) PWSCF : 26m40.74s CPU 19m 5.55s WALL This run was terminated on: 20:39:39 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=