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 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 188 188 49 16546 16546 2215 Max 189 189 50 16553 16553 2220 Sum 6803 6803 1783 595809 595809 79805 bravais-lattice index = 14 lattice parameter (alat) = 14.2304 a.u. unit-cell volume = 6162.8335 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.230393 celldm(2)= 1.318562 celldm(3)= 1.621919 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 1.318562 0.000000 ) a(3) = ( 0.000000 0.000000 1.621919 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.758402 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616554 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found (note: 6 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 0.2055178), wk = 0.0740741 k( 3) = ( 0.0000000 0.2528006 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2528006 0.2055178), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2055178), wk = 0.0740741 k( 7) = ( 0.3333333 0.2528006 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.2528006 0.2055178), wk = 0.0740741 k( 9) = ( 0.0000000 0.2528006 -0.2055178), wk = 0.0740741 k( 10) = ( 0.3333333 -0.0000000 -0.2055178), wk = 0.0740741 k( 11) = ( -0.3333333 0.2528006 0.0000000), wk = 0.0740741 k( 12) = ( -0.3333333 0.2528006 -0.2055178), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2528006 -0.2055178), wk = 0.0740741 k( 14) = ( -0.3333333 -0.2528006 0.2055178), 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) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 11) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( -0.3333333 0.3333333 -0.3333333), 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: 595809 G-vectors FFT dimensions: ( 81, 108, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 12.25 Mb ( 4182, 192) NL pseudopotentials 19.40 Mb ( 2091, 608) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.13 Mb ( 16551) G-vector shells 0.06 Mb ( 8092) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 49.01 Mb ( 4182, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.56 Mb ( 608, 2, 192) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 159.83780, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 24.0 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 4.9 total cpu time spent up to now is 165.5 secs total energy = -657.52740536 Ry Harris-Foulkes estimate = -657.86347487 Ry estimated scf accuracy < 0.59375770 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 7.6 total cpu time spent up to now is 262.4 secs total energy = -657.65856353 Ry Harris-Foulkes estimate = -657.68599309 Ry estimated scf accuracy < 0.05522615 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 10.6 total cpu time spent up to now is 364.7 secs total energy = -657.67135691 Ry Harris-Foulkes estimate = -657.67100323 Ry estimated scf accuracy < 0.00294975 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 11.1 total cpu time spent up to now is 463.9 secs total energy = -657.67179176 Ry Harris-Foulkes estimate = -657.67179968 Ry estimated scf accuracy < 0.00017238 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.1 total cpu time spent up to now is 535.7 secs total energy = -657.67184542 Ry Harris-Foulkes estimate = -657.67185663 Ry estimated scf accuracy < 0.00002698 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 2.7 total cpu time spent up to now is 604.9 secs total energy = -657.67185455 Ry Harris-Foulkes estimate = -657.67185445 Ry estimated scf accuracy < 0.00000141 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 4.0 total cpu time spent up to now is 697.5 secs total energy = -657.67185560 Ry Harris-Foulkes estimate = -657.67185557 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 765.9 secs total energy = -657.67185569 Ry Harris-Foulkes estimate = -657.67185570 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-11, avg # of iterations = 2.3 total cpu time spent up to now is 832.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 74509 PWs) bands (ev): -17.2005 -17.2005 -17.1977 -17.1977 -17.1976 -17.1976 -17.1969 -17.1969 -12.5542 -12.5542 -12.5009 -12.5009 -12.4574 -12.4574 -12.4458 -12.4458 -12.0952 -12.0952 -12.0777 -12.0777 -12.0618 -12.0618 -12.0389 -12.0389 -12.0030 -12.0030 -11.9988 -11.9988 -11.9379 -11.9379 -11.9370 -11.9370 -11.8357 -11.8357 -11.8245 -11.8245 -11.7784 -11.7784 -11.7690 -11.7690 -5.9731 -5.9731 -5.9726 -5.9726 -5.9701 -5.9701 -5.9602 -5.9602 -4.5798 -4.5798 -4.5797 -4.5797 -4.5589 -4.5589 -4.5515 -4.5515 -4.5397 -4.5397 -4.5334 -4.5334 -4.5151 -4.5151 -4.5023 -4.5023 -3.4843 -3.4843 -3.4328 -3.4328 -3.1957 -3.1957 -3.1882 -3.1882 -1.6525 -1.6525 -1.4999 -1.4999 -1.4860 -1.4860 -1.4455 -1.4455 -1.4062 -1.4062 -1.3308 -1.3308 -1.3176 -1.3176 -1.2513 -1.2513 -1.1244 -1.1244 -1.0846 -1.0846 -0.9472 -0.9472 -0.8967 -0.8967 -0.4252 -0.4252 -0.4198 -0.4198 -0.2805 -0.2805 -0.2063 -0.2063 -0.1800 -0.1800 -0.1596 -0.1596 -0.1271 -0.1271 -0.0708 -0.0708 -0.0039 -0.0039 0.0070 0.0070 0.0448 0.0448 0.1652 0.1652 0.1935 0.1935 0.2178 0.2178 0.2606 0.2606 0.3355 0.3355 0.4049 0.4049 0.4650 0.4650 0.6192 0.6192 0.6393 0.6393 0.6431 0.6431 0.6588 0.6588 0.7223 0.7223 0.7834 0.7834 0.8108 0.8108 0.8754 0.8754 0.8772 0.8772 0.9136 0.9136 0.9343 0.9343 1.0295 1.0295 1.0481 1.0481 1.1178 1.1178 5.5793 5.5793 6.2192 6.2192 6.7910 6.7910 6.9223 6.9223 6.9686 6.9686 7.1541 7.1541 7.2340 7.2340 7.2497 7.2498 7.3662 7.3662 7.3775 7.3775 7.4342 7.4342 7.4770 7.4770 7.7499 7.7499 7.8025 7.8025 7.8427 7.8427 7.9002 7.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2055 ( 74512 PWs) bands (ev): -17.1999 -17.1999 -17.1985 -17.1985 -17.1974 -17.1974 -17.1969 -17.1969 -12.5444 -12.5444 -12.5196 -12.5196 -12.4492 -12.4492 -12.4453 -12.4453 -12.0874 -12.0874 -12.0709 -12.0709 -12.0676 -12.0676 -12.0481 -12.0481 -12.0020 -12.0020 -11.9999 -11.9999 -11.9377 -11.9377 -11.9372 -11.9372 -11.8325 -11.8325 -11.8269 -11.8269 -11.7761 -11.7761 -11.7714 -11.7714 -5.9742 -5.9742 -5.9723 -5.9723 -5.9671 -5.9671 -5.9620 -5.9620 -4.5817 -4.5817 -4.5764 -4.5764 -4.5597 -4.5597 -4.5549 -4.5549 -4.5316 -4.5316 -4.5272 -4.5272 -4.5194 -4.5194 -4.5101 -4.5101 -3.4552 -3.4552 -3.4237 -3.4237 -3.2242 -3.2242 -3.2099 -3.2099 -1.6020 -1.6020 -1.5313 -1.5313 -1.4924 -1.4924 -1.4691 -1.4691 -1.3943 -1.3943 -1.3702 -1.3702 -1.2997 -1.2997 -1.2572 -1.2572 -1.0974 -1.0974 -1.0332 -1.0332 -0.9644 -0.9644 -0.9232 -0.9232 -0.4293 -0.4293 -0.3720 -0.3720 -0.2445 -0.2445 -0.2042 -0.2042 -0.1974 -0.1974 -0.1873 -0.1873 -0.1105 -0.1105 -0.0703 -0.0703 -0.0178 -0.0178 0.0096 0.0096 0.0472 0.0472 0.1172 0.1172 0.2089 0.2089 0.2288 0.2288 0.2445 0.2445 0.3722 0.3722 0.4347 0.4347 0.4793 0.4793 0.5668 0.5668 0.5962 0.5962 0.6735 0.6735 0.6882 0.6882 0.7407 0.7407 0.7602 0.7602 0.8221 0.8221 0.8383 0.8383 0.8508 0.8508 0.8952 0.8952 0.9561 0.9561 1.0138 1.0138 1.0649 1.0649 1.1005 1.1005 5.8366 5.8366 6.1615 6.1615 6.6179 6.6179 6.7700 6.7700 6.9805 6.9805 7.1044 7.1044 7.1638 7.1638 7.3423 7.3423 7.3680 7.3680 7.4339 7.4339 7.4561 7.4561 7.6208 7.6208 7.6339 7.6339 7.6907 7.6907 7.8593 7.8593 7.8669 7.8669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528-0.0000 ( 74490 PWs) bands (ev): -17.1999 -17.1999 -17.1985 -17.1985 -17.1974 -17.1974 -17.1969 -17.1969 -12.5320 -12.5320 -12.4914 -12.4914 -12.4782 -12.4782 -12.4690 -12.4690 -12.0878 -12.0878 -12.0806 -12.0806 -12.0534 -12.0534 -12.0418 -12.0418 -12.0018 -12.0018 -11.9996 -11.9996 -11.9379 -11.9379 -11.9374 -11.9374 -11.8267 -11.8267 -11.8038 -11.8038 -11.7948 -11.7948 -11.7786 -11.7786 -5.9748 -5.9748 -5.9730 -5.9730 -5.9683 -5.9683 -5.9631 -5.9631 -4.5826 -4.5826 -4.5736 -4.5736 -4.5705 -4.5705 -4.5549 -4.5549 -4.5373 -4.5373 -4.5321 -4.5321 -4.5195 -4.5195 -4.5113 -4.5113 -3.4022 -3.4022 -3.3805 -3.3805 -3.2744 -3.2744 -3.2442 -3.2442 -1.5923 -1.5923 -1.5246 -1.5246 -1.4665 -1.4665 -1.3907 -1.3907 -1.3825 -1.3825 -1.2987 -1.2987 -1.2665 -1.2665 -1.1995 -1.1995 -1.1756 -1.1756 -1.0969 -1.0969 -1.0506 -1.0506 -0.9861 -0.9861 -0.4430 -0.4430 -0.4211 -0.4211 -0.2872 -0.2872 -0.2315 -0.2315 -0.1948 -0.1948 -0.1719 -0.1719 -0.1255 -0.1255 -0.0778 -0.0778 0.0152 0.0152 0.0513 0.0513 0.0829 0.0829 0.1451 0.1451 0.2015 0.2015 0.2273 0.2273 0.2881 0.2881 0.3472 0.3472 0.3664 0.3664 0.5297 0.5297 0.5523 0.5523 0.6255 0.6255 0.6564 0.6564 0.6798 0.6798 0.7283 0.7283 0.7831 0.7831 0.8082 0.8082 0.8515 0.8515 0.8795 0.8795 0.9045 0.9045 0.9510 0.9510 1.0012 1.0012 1.0431 1.0431 1.1114 1.1114 5.9652 5.9652 6.3877 6.3877 6.5249 6.5249 6.7511 6.7511 6.7949 6.7949 7.1075 7.1075 7.3286 7.3286 7.3447 7.3447 7.4056 7.4056 7.4126 7.4126 7.5282 7.5282 7.5725 7.5725 7.6721 7.6721 7.8274 7.8274 7.8521 7.8521 7.9473 7.9482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528 0.2055 ( 74474 PWs) bands (ev): -17.1994 -17.1994 -17.1985 -17.1985 -17.1977 -17.1977 -17.1972 -17.1972 -12.5238 -12.5238 -12.5043 -12.5043 -12.4747 -12.4747 -12.4691 -12.4691 -12.0815 -12.0815 -12.0757 -12.0757 -12.0564 -12.0564 -12.0481 -12.0481 -12.0012 -12.0012 -12.0002 -12.0002 -11.9378 -11.9378 -11.9376 -11.9376 -11.8224 -11.8224 -11.8120 -11.8120 -11.7885 -11.7885 -11.7815 -11.7815 -5.9738 -5.9738 -5.9718 -5.9718 -5.9684 -5.9684 -5.9649 -5.9649 -4.5783 -4.5783 -4.5734 -4.5734 -4.5672 -4.5672 -4.5580 -4.5580 -4.5338 -4.5338 -4.5293 -4.5293 -4.5233 -4.5233 -4.5171 -4.5171 -3.3909 -3.3909 -3.3771 -3.3771 -3.2809 -3.2809 -3.2646 -3.2646 -1.5504 -1.5504 -1.5225 -1.5225 -1.4776 -1.4776 -1.4415 -1.4415 -1.3561 -1.3561 -1.3163 -1.3163 -1.2501 -1.2501 -1.2138 -1.2138 -1.1460 -1.1460 -1.1039 -1.1039 -1.0372 -1.0372 -1.0048 -1.0048 -0.4229 -0.4229 -0.3572 -0.3572 -0.2834 -0.2834 -0.2336 -0.2336 -0.2057 -0.2057 -0.1888 -0.1888 -0.1600 -0.1600 -0.0421 -0.0421 0.0080 0.0080 0.0398 0.0398 0.0537 0.0537 0.1111 0.1111 0.1979 0.1979 0.2210 0.2210 0.3344 0.3344 0.3584 0.3584 0.4302 0.4302 0.4793 0.4793 0.5215 0.5215 0.5477 0.5477 0.6741 0.6741 0.6911 0.6911 0.7508 0.7508 0.7815 0.7815 0.8137 0.8137 0.8278 0.8278 0.8864 0.8864 0.9287 0.9287 0.9532 0.9532 0.9964 0.9964 1.0575 1.0575 1.0953 1.0953 6.1327 6.1327 6.3270 6.3270 6.5227 6.5227 6.6477 6.6477 6.8554 6.8554 7.0730 7.0730 7.3032 7.3032 7.3458 7.3458 7.4418 7.4418 7.4967 7.4967 7.5121 7.5121 7.5925 7.5926 7.7236 7.7236 7.7939 7.7939 7.8618 7.8618 7.8886 7.8886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 74454 PWs) bands (ev): -17.1997 -17.1997 -17.1983 -17.1983 -17.1974 -17.1974 -17.1970 -17.1970 -12.5143 -12.5143 -12.4667 -12.4667 -12.4554 -12.4554 -12.4419 -12.4419 -12.0779 -12.0779 -12.0714 -12.0714 -12.0525 -12.0525 -12.0380 -12.0380 -12.0326 -12.0326 -12.0267 -12.0267 -12.0061 -12.0061 -11.9824 -11.9824 -11.8092 -11.8092 -11.8034 -11.8034 -11.7856 -11.7856 -11.7798 -11.7798 -5.9728 -5.9728 -5.9701 -5.9701 -5.9629 -5.9629 -5.9596 -5.9596 -4.5710 -4.5710 -4.5645 -4.5645 -4.5486 -4.5486 -4.5428 -4.5428 -4.5372 -4.5372 -4.5284 -4.5284 -4.5144 -4.5144 -4.4999 -4.4999 -3.3323 -3.3323 -3.3166 -3.3166 -3.1887 -3.1887 -3.1656 -3.1656 -1.6691 -1.6691 -1.5473 -1.5473 -1.4695 -1.4695 -1.4567 -1.4567 -1.4076 -1.4076 -1.3330 -1.3330 -1.2930 -1.2930 -1.1855 -1.1855 -1.0980 -1.0980 -1.0160 -1.0160 -0.9612 -0.9612 -0.9184 -0.9184 -0.3975 -0.3975 -0.3844 -0.3844 -0.3233 -0.3233 -0.2708 -0.2708 -0.1526 -0.1526 -0.0987 -0.0987 -0.0844 -0.0844 -0.0447 -0.0447 -0.0182 -0.0182 0.0351 0.0351 0.0694 0.0694 0.1090 0.1090 0.1394 0.1394 0.1829 0.1829 0.2774 0.2774 0.3146 0.3146 0.3305 0.3305 0.4516 0.4516 0.4715 0.4715 0.5342 0.5342 0.6000 0.6000 0.6258 0.6258 0.6385 0.6385 0.6953 0.6953 0.7040 0.7040 0.7594 0.7594 0.8145 0.8145 0.8536 0.8536 0.8935 0.8935 0.9213 0.9213 0.9692 0.9692 0.9861 0.9861 6.2457 6.2457 6.6241 6.6241 6.9579 6.9579 7.0685 7.0685 7.1777 7.1777 7.2855 7.2855 7.3958 7.3958 7.4272 7.4272 7.4771 7.4771 7.5158 7.5159 7.5372 7.5372 7.6255 7.6255 7.8032 7.8032 7.8640 7.8640 7.8869 7.8869 7.8987 7.8987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2055 ( 74454 PWs) bands (ev): -17.1992 -17.1992 -17.1980 -17.1980 -17.1979 -17.1979 -17.1972 -17.1972 -12.5047 -12.5047 -12.4821 -12.4821 -12.4504 -12.4504 -12.4426 -12.4426 -12.0723 -12.0723 -12.0612 -12.0612 -12.0599 -12.0599 -12.0436 -12.0436 -12.0324 -12.0324 -12.0300 -12.0300 -11.9990 -11.9990 -11.9873 -11.9873 -11.8078 -11.8078 -11.8049 -11.8049 -11.7843 -11.7843 -11.7814 -11.7814 -5.9725 -5.9725 -5.9675 -5.9675 -5.9643 -5.9643 -5.9608 -5.9608 -4.5676 -4.5676 -4.5620 -4.5620 -4.5506 -4.5506 -4.5477 -4.5477 -4.5311 -4.5311 -4.5258 -4.5258 -4.5162 -4.5162 -4.5062 -4.5062 -3.3202 -3.3202 -3.3089 -3.3089 -3.1988 -3.1988 -3.1815 -3.1815 -1.6421 -1.6421 -1.5551 -1.5551 -1.5067 -1.5067 -1.4699 -1.4699 -1.3914 -1.3914 -1.3142 -1.3142 -1.2833 -1.2833 -1.1753 -1.1753 -1.1242 -1.1242 -1.0113 -1.0113 -0.9817 -0.9817 -0.8999 -0.8999 -0.3993 -0.3993 -0.3617 -0.3617 -0.2583 -0.2583 -0.2273 -0.2273 -0.1584 -0.1584 -0.1436 -0.1436 -0.0926 -0.0926 -0.0580 -0.0580 -0.0322 -0.0322 0.0216 0.0216 0.0772 0.0772 0.0847 0.0847 0.1485 0.1485 0.1895 0.1895 0.2208 0.2208 0.3035 0.3035 0.4093 0.4093 0.4559 0.4559 0.4788 0.4788 0.5377 0.5377 0.5615 0.5615 0.6066 0.6066 0.6517 0.6517 0.6811 0.6811 0.7289 0.7289 0.7616 0.7616 0.7937 0.7937 0.8283 0.8283 0.9031 0.9031 0.9331 0.9331 0.9614 0.9614 0.9866 0.9866 6.3993 6.3993 6.5915 6.5915 6.9440 6.9440 6.9721 6.9721 7.2393 7.2393 7.2487 7.2487 7.3919 7.3919 7.4119 7.4119 7.4816 7.4816 7.5179 7.5179 7.5689 7.5689 7.6995 7.6995 7.8389 7.8389 7.8519 7.8519 7.8879 7.8879 7.9228 7.9228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528-0.0000 ( 74434 PWs) bands (ev): -17.1994 -17.1994 -17.1986 -17.1986 -17.1972 -17.1972 -17.1970 -17.1970 -12.5013 -12.5013 -12.4721 -12.4721 -12.4605 -12.4605 -12.4482 -12.4482 -12.0813 -12.0813 -12.0783 -12.0783 -12.0447 -12.0447 -12.0414 -12.0414 -12.0382 -12.0382 -12.0337 -12.0337 -11.9892 -11.9892 -11.9799 -11.9799 -11.8042 -11.8042 -11.7946 -11.7946 -11.7915 -11.7915 -11.7836 -11.7836 -5.9741 -5.9741 -5.9716 -5.9716 -5.9627 -5.9627 -5.9603 -5.9603 -4.5765 -4.5765 -4.5728 -4.5728 -4.5485 -4.5485 -4.5426 -4.5426 -4.5350 -4.5350 -4.5290 -4.5290 -4.5153 -4.5153 -4.5064 -4.5064 -3.2898 -3.2898 -3.2767 -3.2767 -3.2285 -3.2285 -3.1889 -3.1889 -1.5965 -1.5965 -1.5404 -1.5404 -1.4923 -1.4923 -1.4349 -1.4349 -1.3653 -1.3653 -1.3236 -1.3236 -1.2869 -1.2869 -1.2061 -1.2061 -1.1080 -1.1080 -1.0776 -1.0776 -1.0015 -1.0015 -0.9426 -0.9426 -0.4353 -0.4353 -0.3840 -0.3840 -0.3184 -0.3184 -0.2265 -0.2265 -0.2030 -0.2030 -0.1429 -0.1429 -0.0887 -0.0887 -0.0559 -0.0559 0.0071 0.0071 0.0485 0.0485 0.0799 0.0799 0.1117 0.1117 0.2088 0.2088 0.2326 0.2326 0.2765 0.2765 0.3523 0.3523 0.3720 0.3720 0.3827 0.3827 0.4522 0.4522 0.4960 0.4960 0.5535 0.5535 0.5787 0.5787 0.6356 0.6356 0.6468 0.6468 0.7517 0.7517 0.7828 0.7828 0.8132 0.8132 0.8638 0.8638 0.9009 0.9009 0.9286 0.9286 0.9943 0.9943 1.0159 1.0159 6.4752 6.4752 6.6992 6.6992 6.8097 6.8097 6.8843 6.8843 7.2798 7.2798 7.3487 7.3487 7.3765 7.3765 7.4200 7.4200 7.4802 7.4802 7.5317 7.5317 7.6269 7.6269 7.6730 7.6730 7.7347 7.7348 7.7619 7.7619 7.8732 7.8732 7.8897 7.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528 0.2055 ( 74482 PWs) bands (ev): -17.1989 -17.1989 -17.1983 -17.1983 -17.1977 -17.1977 -17.1974 -17.1974 -12.4926 -12.4926 -12.4732 -12.4732 -12.4651 -12.4651 -12.4530 -12.4530 -12.0785 -12.0785 -12.0764 -12.0764 -12.0437 -12.0437 -12.0421 -12.0421 -12.0384 -12.0384 -12.0343 -12.0343 -11.9876 -11.9876 -11.9826 -11.9826 -11.8027 -11.8027 -11.7984 -11.7984 -11.7887 -11.7887 -11.7853 -11.7853 -5.9726 -5.9726 -5.9695 -5.9695 -5.9643 -5.9643 -5.9621 -5.9621 -4.5690 -4.5690 -4.5653 -4.5653 -4.5533 -4.5533 -4.5493 -4.5493 -4.5328 -4.5328 -4.5263 -4.5263 -4.5181 -4.5181 -4.5122 -4.5122 -3.2826 -3.2826 -3.2754 -3.2754 -3.2267 -3.2267 -3.2046 -3.2046 -1.5836 -1.5836 -1.5414 -1.5414 -1.4830 -1.4830 -1.4571 -1.4571 -1.3712 -1.3712 -1.3191 -1.3191 -1.2656 -1.2656 -1.2177 -1.2177 -1.1096 -1.1096 -1.0650 -1.0650 -0.9983 -0.9983 -0.9485 -0.9485 -0.4202 -0.4202 -0.3795 -0.3795 -0.3067 -0.3067 -0.2384 -0.2384 -0.2059 -0.2059 -0.1689 -0.1689 -0.0977 -0.0977 -0.0539 -0.0539 0.0126 0.0126 0.0488 0.0488 0.0797 0.0797 0.1119 0.1119 0.2036 0.2036 0.2520 0.2520 0.2763 0.2763 0.3367 0.3367 0.3705 0.3705 0.4114 0.4114 0.4662 0.4662 0.5082 0.5082 0.5327 0.5327 0.5788 0.5788 0.6182 0.6182 0.6383 0.6383 0.7385 0.7385 0.7906 0.7906 0.8191 0.8191 0.8540 0.8540 0.9119 0.9119 0.9333 0.9333 0.9763 0.9763 1.0110 1.0110 6.5673 6.5673 6.6738 6.6738 6.8193 6.8193 6.8709 6.8709 7.2643 7.2643 7.3173 7.3173 7.3614 7.3614 7.4080 7.4080 7.4973 7.4973 7.5439 7.5439 7.6591 7.6591 7.7122 7.7122 7.7790 7.7790 7.8295 7.8295 7.9243 7.9243 7.9568 7.9568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2528-0.2055 ( 74474 PWs) bands (ev): -17.1994 -17.1994 -17.1985 -17.1985 -17.1977 -17.1977 -17.1972 -17.1972 -12.5238 -12.5238 -12.5043 -12.5043 -12.4747 -12.4747 -12.4691 -12.4691 -12.0815 -12.0815 -12.0757 -12.0757 -12.0564 -12.0564 -12.0481 -12.0481 -12.0012 -12.0012 -12.0002 -12.0002 -11.9378 -11.9378 -11.9376 -11.9376 -11.8224 -11.8224 -11.8120 -11.8120 -11.7885 -11.7885 -11.7815 -11.7815 -5.9738 -5.9738 -5.9718 -5.9718 -5.9684 -5.9684 -5.9649 -5.9649 -4.5783 -4.5783 -4.5734 -4.5734 -4.5672 -4.5672 -4.5580 -4.5580 -4.5338 -4.5338 -4.5293 -4.5293 -4.5233 -4.5233 -4.5171 -4.5171 -3.3909 -3.3909 -3.3771 -3.3771 -3.2809 -3.2809 -3.2646 -3.2646 -1.5504 -1.5504 -1.5224 -1.5224 -1.4776 -1.4776 -1.4415 -1.4415 -1.3561 -1.3561 -1.3163 -1.3163 -1.2501 -1.2501 -1.2138 -1.2138 -1.1460 -1.1460 -1.1039 -1.1039 -1.0372 -1.0372 -1.0048 -1.0048 -0.4229 -0.4229 -0.3572 -0.3572 -0.2834 -0.2834 -0.2336 -0.2336 -0.2057 -0.2057 -0.1888 -0.1888 -0.1600 -0.1600 -0.0421 -0.0421 0.0080 0.0080 0.0398 0.0398 0.0537 0.0537 0.1111 0.1111 0.1979 0.1979 0.2210 0.2210 0.3344 0.3344 0.3584 0.3584 0.4302 0.4302 0.4793 0.4793 0.5215 0.5215 0.5477 0.5477 0.6740 0.6740 0.6911 0.6911 0.7508 0.7508 0.7815 0.7815 0.8137 0.8137 0.8278 0.8278 0.8864 0.8864 0.9287 0.9287 0.9532 0.9532 0.9964 0.9964 1.0575 1.0575 1.0953 1.0953 6.1327 6.1327 6.3270 6.3270 6.5227 6.5227 6.6477 6.6477 6.8554 6.8554 7.0730 7.0730 7.3032 7.3032 7.3458 7.3458 7.4418 7.4418 7.4967 7.4967 7.5121 7.5121 7.5925 7.5925 7.7236 7.7236 7.7938 7.7939 7.8616 7.8617 7.8886 7.8886 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-1.0015 -0.9426 -0.9426 -0.4353 -0.4353 -0.3840 -0.3840 -0.3184 -0.3184 -0.2265 -0.2265 -0.2030 -0.2030 -0.1429 -0.1429 -0.0887 -0.0887 -0.0559 -0.0559 0.0071 0.0071 0.0485 0.0485 0.0799 0.0799 0.1117 0.1117 0.2088 0.2088 0.2326 0.2326 0.2765 0.2765 0.3523 0.3523 0.3720 0.3720 0.3827 0.3827 0.4522 0.4522 0.4960 0.4960 0.5535 0.5535 0.5787 0.5787 0.6356 0.6356 0.6468 0.6468 0.7517 0.7517 0.7828 0.7828 0.8132 0.8132 0.8638 0.8638 0.9009 0.9009 0.9286 0.9286 0.9943 0.9943 1.0159 1.0159 6.4752 6.4752 6.6992 6.6992 6.8097 6.8097 6.8843 6.8843 7.2797 7.2798 7.3487 7.3487 7.3765 7.3765 7.4200 7.4200 7.4802 7.4802 7.5317 7.5317 7.6269 7.6269 7.6730 7.6730 7.7348 7.7348 7.7619 7.7619 7.8732 7.8732 7.8897 7.8897 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 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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 0.2528-0.2055 ( 74482 PWs) bands (ev): -17.1989 -17.1989 -17.1983 -17.1983 -17.1977 -17.1977 -17.1974 -17.1974 -12.4926 -12.4926 -12.4732 -12.4732 -12.4651 -12.4651 -12.4530 -12.4530 -12.0785 -12.0785 -12.0764 -12.0764 -12.0437 -12.0437 -12.0421 -12.0421 -12.0384 -12.0384 -12.0343 -12.0343 -11.9876 -11.9876 -11.9826 -11.9826 -11.8027 -11.8027 -11.7984 -11.7984 -11.7887 -11.7887 -11.7853 -11.7853 -5.9726 -5.9726 -5.9695 -5.9695 -5.9643 -5.9643 -5.9621 -5.9621 -4.5690 -4.5690 -4.5653 -4.5653 -4.5533 -4.5533 -4.5493 -4.5493 -4.5328 -4.5328 -4.5263 -4.5263 -4.5181 -4.5181 -4.5122 -4.5122 -3.2826 -3.2826 -3.2754 -3.2754 -3.2267 -3.2267 -3.2046 -3.2046 -1.5836 -1.5836 -1.5414 -1.5414 -1.4830 -1.4830 -1.4571 -1.4571 -1.3712 -1.3712 -1.3191 -1.3191 -1.2656 -1.2656 -1.2177 -1.2177 -1.1096 -1.1096 -1.0650 -1.0650 -0.9983 -0.9983 -0.9485 -0.9485 -0.4202 -0.4202 -0.3795 -0.3795 -0.3067 -0.3067 -0.2384 -0.2384 -0.2059 -0.2059 -0.1689 -0.1689 -0.0977 -0.0977 -0.0539 -0.0539 0.0126 0.0126 0.0488 0.0488 0.0797 0.0797 0.1119 0.1119 0.2036 0.2036 0.2520 0.2520 0.2763 0.2763 0.3367 0.3367 0.3705 0.3705 0.4114 0.4114 0.4662 0.4662 0.5082 0.5082 0.5327 0.5327 0.5788 0.5788 0.6182 0.6182 0.6383 0.6383 0.7385 0.7385 0.7906 0.7906 0.8191 0.8191 0.8540 0.8540 0.9119 0.9119 0.9333 0.9333 0.9763 0.9763 1.0110 1.0110 6.5673 6.5673 6.6738 6.6738 6.8193 6.8193 6.8709 6.8709 7.2643 7.2643 7.3173 7.3173 7.3614 7.3614 7.4080 7.4080 7.4973 7.4973 7.5439 7.5439 7.6591 7.6591 7.7122 7.7122 7.7790 7.7790 7.8295 7.8295 7.9243 7.9243 7.9569 7.9569 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 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0.3333-0.2528-0.2055 ( 74482 PWs) bands (ev): -17.1989 -17.1989 -17.1983 -17.1983 -17.1977 -17.1977 -17.1974 -17.1974 -12.4926 -12.4926 -12.4732 -12.4732 -12.4651 -12.4651 -12.4530 -12.4530 -12.0785 -12.0785 -12.0764 -12.0764 -12.0437 -12.0437 -12.0421 -12.0421 -12.0384 -12.0384 -12.0343 -12.0343 -11.9876 -11.9876 -11.9826 -11.9826 -11.8027 -11.8027 -11.7984 -11.7984 -11.7887 -11.7887 -11.7853 -11.7853 -5.9726 -5.9726 -5.9695 -5.9695 -5.9643 -5.9643 -5.9621 -5.9621 -4.5690 -4.5690 -4.5653 -4.5653 -4.5533 -4.5533 -4.5493 -4.5493 -4.5328 -4.5328 -4.5263 -4.5263 -4.5181 -4.5181 -4.5122 -4.5122 -3.2826 -3.2826 -3.2754 -3.2754 -3.2267 -3.2267 -3.2046 -3.2046 -1.5836 -1.5836 -1.5414 -1.5414 -1.4830 -1.4830 -1.4571 -1.4571 -1.3712 -1.3712 -1.3191 -1.3191 -1.2656 -1.2656 -1.2177 -1.2177 -1.1096 -1.1096 -1.0650 -1.0650 -0.9983 -0.9983 -0.9485 -0.9485 -0.4202 -0.4202 -0.3795 -0.3795 -0.3067 -0.3067 -0.2384 -0.2384 -0.2059 -0.2059 -0.1689 -0.1689 -0.0977 -0.0977 -0.0539 -0.0539 0.0126 0.0126 0.0488 0.0488 0.0797 0.0797 0.1119 0.1119 0.2036 0.2036 0.2520 0.2520 0.2763 0.2763 0.3367 0.3367 0.3705 0.3705 0.4114 0.4114 0.4662 0.4662 0.5082 0.5082 0.5327 0.5327 0.5788 0.5788 0.6182 0.6182 0.6383 0.6383 0.7385 0.7385 0.7906 0.7906 0.8191 0.8191 0.8540 0.8540 0.9119 0.9119 0.9333 0.9333 0.9763 0.9763 1.0110 1.0110 6.5673 6.5673 6.6738 6.6738 6.8193 6.8193 6.8709 6.8709 7.2643 7.2643 7.3173 7.3173 7.3614 7.3614 7.4080 7.4080 7.4973 7.4973 7.5439 7.5439 7.6591 7.6591 7.7122 7.7122 7.7790 7.7790 7.8295 7.8295 7.9243 7.9243 7.9569 7.9569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.2528 0.2055 ( 74482 PWs) bands (ev): -17.1989 -17.1989 -17.1983 -17.1983 -17.1977 -17.1977 -17.1974 -17.1974 -12.4926 -12.4926 -12.4732 -12.4732 -12.4651 -12.4651 -12.4530 -12.4530 -12.0785 -12.0785 -12.0764 -12.0764 -12.0437 -12.0437 -12.0421 -12.0421 -12.0384 -12.0384 -12.0343 -12.0343 -11.9876 -11.9876 -11.9826 -11.9826 -11.8027 -11.8027 -11.7984 -11.7984 -11.7887 -11.7887 -11.7853 -11.7853 -5.9726 -5.9726 -5.9695 -5.9695 -5.9643 -5.9643 -5.9621 -5.9621 -4.5690 -4.5690 -4.5653 -4.5653 -4.5533 -4.5533 -4.5493 -4.5493 -4.5328 -4.5328 -4.5263 -4.5263 -4.5181 -4.5181 -4.5122 -4.5122 -3.2826 -3.2826 -3.2754 -3.2754 -3.2267 -3.2267 -3.2046 -3.2046 -1.5836 -1.5836 -1.5414 -1.5414 -1.4830 -1.4830 -1.4571 -1.4571 -1.3712 -1.3712 -1.3191 -1.3191 -1.2656 -1.2656 -1.2177 -1.2177 -1.1096 -1.1096 -1.0650 -1.0650 -0.9983 -0.9983 -0.9485 -0.9485 -0.4202 -0.4202 -0.3795 -0.3795 -0.3067 -0.3067 -0.2384 -0.2384 -0.2059 -0.2059 -0.1689 -0.1689 -0.0977 -0.0977 -0.0539 -0.0539 0.0126 0.0126 0.0488 0.0488 0.0797 0.0797 0.1119 0.1119 0.2036 0.2036 0.2520 0.2520 0.2763 0.2763 0.3367 0.3367 0.3705 0.3705 0.4114 0.4114 0.4662 0.4662 0.5082 0.5082 0.5327 0.5327 0.5788 0.5788 0.6182 0.6182 0.6383 0.6383 0.7385 0.7385 0.7906 0.7906 0.8191 0.8191 0.8540 0.8540 0.9119 0.9119 0.9333 0.9333 0.9763 0.9763 1.0110 1.0110 6.5673 6.5673 6.6738 6.6738 6.8193 6.8193 6.8709 6.8709 7.2643 7.2643 7.3173 7.3173 7.3614 7.3614 7.4080 7.4080 7.4973 7.4973 7.5439 7.5439 7.6591 7.6591 7.7122 7.7122 7.7790 7.7790 7.8295 7.8295 7.9243 7.9243 7.9569 7.9569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.6811 ev ! total energy = -657.67185570 Ry Harris-Foulkes estimate = -657.67185570 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.48807098 Ry hartree contribution = 107.97142756 Ry xc contribution = -175.26815032 Ry ewald contribution = -483.88706195 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAlBr4.save init_run : 30.42s CPU 21.98s WALL ( 1 calls) electrons : 1075.83s CPU 808.65s WALL ( 1 calls) Called by init_run: wfcinit : 26.76s CPU 19.10s WALL ( 1 calls) potinit : 0.47s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 852.73s CPU 689.33s WALL ( 10 calls) sum_band : 209.35s CPU 108.93s WALL ( 10 calls) v_of_rho : 0.75s CPU 0.39s WALL ( 10 calls) v_h : 0.05s CPU 0.02s WALL ( 10 calls) v_xc : 0.70s CPU 0.36s WALL ( 10 calls) newd : 13.28s CPU 10.32s WALL ( 10 calls) mix_rho : 0.70s CPU 0.38s WALL ( 10 calls) Called by c_bands: init_us_2 : 8.92s CPU 4.69s WALL ( 294 calls) cegterg : 753.55s CPU 629.81s WALL ( 140 calls) Called by sum_band: sum_band:bec : 4.18s CPU 2.47s WALL ( 140 calls) addusdens : 6.58s CPU 4.43s WALL ( 10 calls) Called by *egterg: h_psi : 489.28s CPU 351.97s WALL ( 886 calls) s_psi : 56.72s CPU 56.61s WALL ( 886 calls) g_psi : 2.21s CPU 2.15s WALL ( 732 calls) cdiaghg : 76.46s CPU 77.46s WALL ( 858 calls) cegterg:over : 56.59s CPU 56.55s WALL ( 732 calls) cegterg:upda : 53.28s CPU 57.81s WALL ( 732 calls) cegterg:last : 16.58s CPU 16.60s WALL ( 140 calls) cdiaghg:chol : 5.17s CPU 5.27s WALL ( 858 calls) cdiaghg:inve : 3.80s CPU 3.86s WALL ( 858 calls) cdiaghg:para : 7.54s CPU 7.50s WALL ( 1716 calls) Called by h_psi: h_psi:vloc : 360.34s CPU 223.23s WALL ( 886 calls) h_psi:vnl : 124.52s CPU 124.51s WALL ( 886 calls) add_vuspsi : 62.64s CPU 62.68s WALL ( 886 calls) General routines calbec : 125.90s CPU 94.57s WALL ( 1026 calls) fft : 1.07s CPU 0.55s WALL ( 192 calls) fftw : 449.45s CPU 260.61s WALL ( 365784 calls) Parallel routines fft_scatter : 98.25s CPU 78.22s WALL ( 365976 calls) PWSCF : 18m52.55s CPU 14m42.52s WALL This run was terminated on: 20:35:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=