Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:22:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 39 10 3678 2764 386 Max 49 40 11 3686 2790 397 Sum 3469 2867 783 265091 199571 28213 bravais-lattice index = 14 lattice parameter (alat) = 11.3297 a.u. unit-cell volume = 2693.7101 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.329663 celldm(2)= 1.048837 celldm(3)= 1.766004 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 1.048837 0.000000 ) a(3) = ( 0.000000 0.000000 1.766004 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.953437 -0.000000 ) b(3) = ( 0.000000 0.000000 0.566250 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8830020 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5244187 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8830020 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5244187 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1887501), wk = 0.0555556 k( 3) = ( 0.0000000 0.3178122 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3178122 0.1887501), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1887501), wk = 0.1111111 k( 7) = ( 0.2500000 0.3178122 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3178122 0.1887501), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1887501), wk = 0.0555556 k( 11) = ( -0.5000000 0.3178122 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3178122 0.1887501), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 265091 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 199571 G-vectors FFT dimensions: ( 60, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 712, 134) NL pseudopotentials 1.22 Mb ( 356, 224) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3684) G-vector shells 0.01 Mb ( 1837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.82 Mb ( 712, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 0.92 Mb ( 224, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 111.94785, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 5.2 total cpu time spent up to now is 29.8 secs total energy = -942.63409904 Ry Harris-Foulkes estimate = -942.79605524 Ry estimated scf accuracy < 0.30923519 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 3.5 total cpu time spent up to now is 42.2 secs total energy = -942.68085626 Ry Harris-Foulkes estimate = -942.74023737 Ry estimated scf accuracy < 0.10526628 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 53.5 secs total energy = -942.70815870 Ry Harris-Foulkes estimate = -942.71259247 Ry estimated scf accuracy < 0.00998398 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-06, avg # of iterations = 4.4 total cpu time spent up to now is 67.1 secs total energy = -942.71023456 Ry Harris-Foulkes estimate = -942.71038449 Ry estimated scf accuracy < 0.00047658 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 6.1 total cpu time spent up to now is 81.5 secs total energy = -942.71033511 Ry Harris-Foulkes estimate = -942.71037177 Ry estimated scf accuracy < 0.00008371 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 92.1 secs total energy = -942.71035867 Ry Harris-Foulkes estimate = -942.71035788 Ry estimated scf accuracy < 0.00000392 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 105.3 secs total energy = -942.71036045 Ry Harris-Foulkes estimate = -942.71036021 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 117.7 secs total energy = -942.71036050 Ry Harris-Foulkes estimate = -942.71036050 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-12, avg # of iterations = 2.1 total cpu time spent up to now is 128.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24963 PWs) bands (ev): -48.1823 -48.1823 -48.1823 -48.1823 -48.1817 -48.1817 -48.1817 -48.1817 -48.1455 -48.1455 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2347 -20.2347 -20.2347 -20.2347 -20.2305 -20.2305 -20.2302 -20.2302 -20.1959 -20.1959 -20.1949 -20.1949 -20.1921 -20.1921 -20.1900 -20.1900 -20.0628 -20.0628 -20.0622 -20.0622 -20.0567 -20.0567 -20.0564 -20.0564 -20.0502 -20.0502 -20.0494 -20.0494 -20.0478 -20.0478 -20.0465 -20.0465 -20.0209 -20.0209 -20.0203 -20.0203 -20.0173 -20.0173 -20.0162 -20.0162 -20.0079 -20.0079 -20.0076 -20.0076 -20.0068 -20.0068 -20.0062 -20.0062 -8.3435 -8.3435 -8.2207 -8.2207 -6.4396 -6.4396 -6.3306 -6.3306 -6.2102 -6.2102 -6.1779 -6.1779 -3.5374 -3.5374 -3.4706 -3.4706 -0.1292 -0.1292 0.1010 0.1010 0.5043 0.5043 0.7442 0.7442 1.0877 1.0877 1.2764 1.2764 1.4261 1.4261 1.4599 1.4599 2.2405 2.2405 2.6294 2.6294 2.6612 2.6612 2.9293 2.9293 3.1397 3.1397 3.2588 3.2588 3.5088 3.5088 4.0347 4.0347 4.6465 4.6465 5.1501 5.1501 5.3799 5.3799 5.6478 5.6478 5.9779 5.9779 6.0061 6.0061 6.0659 6.0659 7.0021 7.0021 7.7500 7.7500 7.8054 7.8054 8.1238 8.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1888 ( 24942 PWs) bands (ev): -48.1823 -48.1823 -48.1823 -48.1823 -48.1817 -48.1817 -48.1817 -48.1817 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2347 -20.2347 -20.2346 -20.2346 -20.2305 -20.2304 -20.2303 -20.2302 -20.1957 -20.1957 -20.1953 -20.1952 -20.1916 -20.1913 -20.1905 -20.1903 -20.0629 -20.0626 -20.0624 -20.0621 -20.0567 -20.0566 -20.0565 -20.0564 -20.0504 -20.0501 -20.0496 -20.0492 -20.0475 -20.0473 -20.0468 -20.0467 -20.0209 -20.0207 -20.0205 -20.0203 -20.0171 -20.0169 -20.0165 -20.0163 -20.0080 -20.0079 -20.0075 -20.0071 -20.0068 -20.0068 -20.0065 -20.0063 -8.3147 -8.3146 -8.2534 -8.2533 -6.4052 -6.4047 -6.3497 -6.3494 -6.2075 -6.2073 -6.1924 -6.1921 -3.5214 -3.5214 -3.4880 -3.4880 -0.0817 -0.0779 0.0324 0.0372 0.5045 0.5524 0.6061 0.6648 1.1354 1.1455 1.2229 1.2300 1.5030 1.5061 1.5551 1.5681 2.3112 2.3212 2.5017 2.5164 2.7163 2.7651 2.8995 2.9658 3.0675 3.0703 3.1588 3.1660 3.5999 3.6648 3.8640 3.9144 4.9104 4.9249 5.0387 5.0570 5.1578 5.1901 5.5015 5.5277 5.7695 5.8020 5.9676 6.0302 6.4148 6.4208 7.0612 7.0635 7.5838 7.5860 7.8639 7.8647 8.0954 8.1156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3178-0.0000 ( 24921 PWs) bands (ev): -48.1822 -48.1822 -48.1821 -48.1821 -48.1819 -48.1819 -48.1819 -48.1819 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2337 -20.2335 -20.2334 -20.2333 -20.2315 -20.2314 -20.2313 -20.2310 -20.1953 -20.1953 -20.1949 -20.1948 -20.1924 -20.1923 -20.1913 -20.1911 -20.0623 -20.0615 -20.0605 -20.0600 -20.0595 -20.0592 -20.0574 -20.0571 -20.0503 -20.0499 -20.0488 -20.0484 -20.0484 -20.0473 -20.0462 -20.0452 -20.0217 -20.0212 -20.0209 -20.0206 -20.0172 -20.0165 -20.0163 -20.0159 -20.0080 -20.0078 -20.0076 -20.0070 -20.0069 -20.0068 -20.0067 -20.0066 -8.2750 -8.2749 -8.2107 -8.2107 -6.4071 -6.4066 -6.3747 -6.3744 -6.2697 -6.2691 -6.2345 -6.2342 -3.5273 -3.5265 -3.4925 -3.4921 -0.1393 -0.1344 -0.0266 -0.0239 0.5143 0.5746 0.7318 0.7353 0.7914 0.7983 1.2344 1.2382 1.4754 1.5400 1.6145 1.6176 2.1717 2.1748 2.3241 2.3330 2.8147 2.8235 3.0067 3.0445 3.2207 3.2390 3.4543 3.4875 3.5690 3.6316 4.0243 4.0395 4.9255 4.9743 5.1215 5.1306 5.3647 5.3757 5.8404 5.9076 6.1229 6.1920 6.2131 6.2620 6.9504 6.9679 7.1388 7.1442 7.6764 7.6985 7.8676 7.8676 7.9560 7.9574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3178 0.1888 ( 24943 PWs) bands (ev): -48.1822 -48.1822 -48.1821 -48.1821 -48.1819 -48.1819 -48.1819 -48.1819 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2337 -20.2336 -20.2333 -20.2333 -20.2315 -20.2315 -20.2312 -20.2311 -20.1952 -20.1952 -20.1950 -20.1949 -20.1921 -20.1919 -20.1916 -20.1914 -20.0621 -20.0617 -20.0603 -20.0601 -20.0595 -20.0593 -20.0573 -20.0571 -20.0502 -20.0500 -20.0490 -20.0488 -20.0479 -20.0475 -20.0459 -20.0454 -20.0215 -20.0212 -20.0210 -20.0209 -20.0169 -20.0165 -20.0164 -20.0162 -20.0080 -20.0079 -20.0076 -20.0073 -20.0068 -20.0067 -20.0067 -20.0066 -8.2592 -8.2591 -8.2270 -8.2270 -6.4097 -6.4092 -6.3911 -6.3907 -6.2511 -6.2510 -6.2318 -6.2316 -3.5199 -3.5193 -3.5023 -3.5023 -0.1034 -0.0980 -0.0460 -0.0425 0.4807 0.5266 0.5338 0.5550 1.0558 1.0721 1.2556 1.2654 1.4611 1.5155 1.5609 1.5959 2.2091 2.2147 2.3055 2.3155 2.8724 2.8987 2.9885 3.0246 3.2042 3.2444 3.3214 3.3807 3.6435 3.7149 3.8565 3.8916 4.9864 5.0055 5.1454 5.1649 5.3707 5.3740 5.6942 5.7352 6.1224 6.1745 6.3217 6.3532 7.0029 7.0158 7.1657 7.1703 7.8152 7.8219 7.9361 7.9469 8.1404 8.1725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 24970 PWs) bands (ev): -48.1823 -48.1823 -48.1823 -48.1823 -48.1817 -48.1817 -48.1817 -48.1817 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2349 -20.2349 -20.2348 -20.2347 -20.2304 -20.2303 -20.2301 -20.2300 -20.1954 -20.1954 -20.1945 -20.1944 -20.1929 -20.1927 -20.1910 -20.1909 -20.0636 -20.0629 -20.0623 -20.0621 -20.0572 -20.0567 -20.0564 -20.0555 -20.0505 -20.0498 -20.0488 -20.0485 -20.0482 -20.0476 -20.0472 -20.0468 -20.0213 -20.0208 -20.0202 -20.0189 -20.0183 -20.0173 -20.0171 -20.0168 -20.0077 -20.0075 -20.0074 -20.0071 -20.0071 -20.0068 -20.0066 -20.0060 -8.1878 -8.1855 -8.0768 -8.0742 -7.0871 -7.0817 -7.0510 -7.0456 -5.5122 -5.5114 -5.3654 -5.3653 -3.8842 -3.8747 -3.7826 -3.7729 0.1676 0.2213 0.2677 0.2847 0.3201 0.3415 0.8843 0.9109 0.9950 1.0221 1.0503 1.0667 1.4580 1.4979 1.5295 1.5684 2.1742 2.1839 2.4017 2.4588 2.4993 2.5166 2.6348 2.6867 2.8486 2.8704 3.2444 3.3953 3.4035 3.4589 3.7725 3.8355 5.3014 5.3113 5.5388 5.5542 5.7116 5.7302 5.9194 5.9215 6.2537 6.2789 6.3707 6.3907 6.5418 6.5877 7.1161 7.1206 7.4169 7.4311 7.5049 7.5372 7.7177 7.7303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1888 ( 24947 PWs) bands (ev): -48.1823 -48.1823 -48.1823 -48.1823 -48.1817 -48.1817 -48.1817 -48.1817 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2349 -20.2349 -20.2347 -20.2347 -20.2303 -20.2302 -20.2301 -20.2301 -20.1953 -20.1952 -20.1948 -20.1948 -20.1922 -20.1921 -20.1914 -20.1913 -20.0634 -20.0631 -20.0622 -20.0621 -20.0571 -20.0568 -20.0561 -20.0557 -20.0504 -20.0501 -20.0488 -20.0487 -20.0479 -20.0475 -20.0472 -20.0469 -20.0212 -20.0207 -20.0202 -20.0194 -20.0180 -20.0175 -20.0170 -20.0168 -20.0078 -20.0077 -20.0072 -20.0071 -20.0069 -20.0069 -20.0064 -20.0061 -8.1616 -8.1592 -8.1062 -8.1037 -7.0768 -7.0714 -7.0589 -7.0535 -5.4757 -5.4750 -5.4024 -5.4020 -3.8587 -3.8492 -3.8080 -3.7983 0.1929 0.2423 0.2488 0.2940 0.3766 0.4140 0.6022 0.6489 1.0699 1.1191 1.2002 1.2233 1.4508 1.4631 1.5185 1.5255 2.1344 2.1813 2.2790 2.3557 2.6431 2.6950 2.7163 2.7426 2.9194 2.9831 3.0402 3.1306 3.6042 3.6175 3.6940 3.7301 5.2832 5.2955 5.3778 5.3895 5.7372 5.7501 5.9829 6.0148 6.0639 6.0995 6.1124 6.1348 6.9013 6.9113 6.9480 6.9640 7.2218 7.2733 7.5078 7.5560 8.1712 8.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3178-0.0000 ( 24928 PWs) bands (ev): -48.1822 -48.1822 -48.1821 -48.1821 -48.1819 -48.1819 -48.1819 -48.1819 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2337 -20.2336 -20.2334 -20.2334 -20.2314 -20.2314 -20.2312 -20.2310 -20.1951 -20.1950 -20.1946 -20.1945 -20.1929 -20.1928 -20.1921 -20.1919 -20.0623 -20.0616 -20.0604 -20.0601 -20.0592 -20.0592 -20.0570 -20.0569 -20.0501 -20.0498 -20.0490 -20.0488 -20.0480 -20.0474 -20.0466 -20.0459 -20.0212 -20.0209 -20.0204 -20.0200 -20.0179 -20.0173 -20.0170 -20.0168 -20.0078 -20.0076 -20.0072 -20.0072 -20.0069 -20.0069 -20.0065 -20.0062 -8.1261 -8.1236 -8.0684 -8.0657 -7.0776 -7.0722 -7.0594 -7.0540 -5.5357 -5.5347 -5.4599 -5.4592 -3.8877 -3.8781 -3.8426 -3.8329 -0.0243 -0.0199 0.1705 0.2082 0.4878 0.5219 0.6430 0.6494 0.8874 0.9330 1.1213 1.1647 1.4128 1.4594 1.5676 1.6031 2.1990 2.2631 2.5640 2.5880 2.6318 2.6758 2.9487 2.9959 3.1686 3.2552 3.2985 3.3187 3.5812 3.6333 3.8113 3.8416 5.2237 5.2609 5.4848 5.5139 5.7275 5.7435 5.9783 6.0004 6.0627 6.1260 6.3006 6.3548 6.8947 6.9036 7.0983 7.1114 7.5663 7.5818 7.7594 7.7698 7.8383 7.8565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3178 0.1888 ( 24939 PWs) bands (ev): -48.1821 -48.1821 -48.1821 -48.1821 -48.1819 -48.1819 -48.1819 -48.1819 -48.1454 -48.1454 -48.1454 -48.1454 -48.1451 -48.1451 -48.1451 -48.1451 -20.2337 -20.2337 -20.2334 -20.2334 -20.2314 -20.2314 -20.2311 -20.2311 -20.1950 -20.1949 -20.1947 -20.1946 -20.1927 -20.1926 -20.1923 -20.1921 -20.0622 -20.0618 -20.0603 -20.0601 -20.0592 -20.0591 -20.0570 -20.0569 -20.0501 -20.0499 -20.0491 -20.0489 -20.0478 -20.0475 -20.0464 -20.0461 -20.0211 -20.0208 -20.0205 -20.0202 -20.0177 -20.0173 -20.0171 -20.0169 -20.0077 -20.0077 -20.0072 -20.0071 -20.0069 -20.0068 -20.0066 -20.0064 -8.1119 -8.1093 -8.0830 -8.0804 -7.0734 -7.0680 -7.0643 -7.0589 -5.5160 -5.5151 -5.4781 -5.4773 -3.8775 -3.8679 -3.8550 -3.8453 0.0678 0.0798 0.2070 0.2599 0.3740 0.4206 0.5219 0.5244 0.9757 1.0279 1.1045 1.1596 1.4492 1.5002 1.5426 1.5857 2.2530 2.3206 2.4445 2.5205 2.6538 2.6819 2.8262 2.8528 3.2502 3.2824 3.3506 3.3872 3.6108 3.6644 3.7828 3.8196 5.3142 5.3387 5.5111 5.5313 5.7065 5.7235 5.8400 5.8812 6.1533 6.1871 6.3342 6.3786 7.0717 7.0795 7.2997 7.3144 7.5059 7.5141 7.7304 7.7556 7.8911 7.9073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 24970 PWs) bands (ev): -48.1823 -48.1823 -48.1823 -48.1823 -48.1817 -48.1817 -48.1817 -48.1817 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -20.2350 -20.2350 -20.2349 -20.2349 -20.2302 -20.2302 -20.2299 -20.2299 -20.1942 -20.1942 -20.1941 -20.1941 -20.1930 -20.1930 -20.1930 -20.1930 -20.0632 -20.0632 -20.0628 -20.0628 -20.0567 -20.0567 -20.0558 -20.0558 -20.0495 -20.0495 -20.0491 -20.0491 -20.0476 -20.0476 -20.0474 -20.0474 -20.0204 -20.0204 -20.0196 -20.0196 -20.0188 -20.0188 -20.0172 -20.0172 -20.0074 -20.0074 -20.0071 -20.0071 -20.0069 -20.0069 -20.0062 -20.0062 -7.7433 -7.7433 -7.7389 -7.7389 -7.6676 -7.6676 -7.6629 -7.6629 -4.6586 -4.6586 -4.6518 -4.6518 -4.4982 -4.4982 -4.4917 -4.4917 0.4024 0.4024 0.4592 0.4592 0.8330 0.8330 0.9122 0.9122 0.9212 0.9212 1.0060 1.0060 1.0828 1.0828 1.1485 1.1485 1.9124 1.9124 1.9879 1.9879 2.7670 2.7670 2.8577 2.8577 3.1325 3.1325 3.2158 3.2158 3.4400 3.4400 3.5397 3.5397 5.5722 5.5722 5.5744 5.5744 6.3004 6.3004 6.3388 6.3388 6.5003 6.5003 6.5287 6.5287 6.6763 6.6763 6.6890 6.6890 7.5160 7.5160 7.5172 7.5172 8.2663 8.2666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1888 ( 24940 PWs) bands (ev): -48.1823 -48.1823 -48.1823 -48.1823 -48.1817 -48.1817 -48.1817 -48.1817 -48.1453 -48.1453 -48.1453 -48.1453 -48.1452 -48.1452 -48.1452 -48.1452 -20.2349 -20.2349 -20.2349 -20.2349 -20.2301 -20.2301 -20.2300 -20.2300 -20.1942 -20.1942 -20.1941 -20.1941 -20.1930 -20.1930 -20.1930 -20.1930 -20.0631 -20.0631 -20.0629 -20.0629 -20.0565 -20.0565 -20.0560 -20.0560 -20.0494 -20.0494 -20.0492 -20.0492 -20.0475 -20.0475 -20.0474 -20.0474 -20.0204 -20.0204 -20.0201 -20.0201 -20.0181 -20.0181 -20.0174 -20.0174 -20.0074 -20.0074 -20.0073 -20.0073 -20.0066 -20.0066 -20.0063 -20.0063 -7.7286 -7.7286 -7.7250 -7.7250 -7.6824 -7.6824 -7.6786 -7.6786 -4.6275 -4.6275 -4.6221 -4.6221 -4.5280 -4.5280 -4.5227 -4.5227 0.5088 0.5088 0.5652 0.5652 0.7637 0.7637 0.8077 0.8077 0.8857 0.8857 0.9282 0.9282 1.0386 1.0386 1.0567 1.0567 2.1943 2.1943 2.2799 2.2799 2.6299 2.6299 2.7201 2.7201 3.1053 3.1053 3.1498 3.1498 3.4032 3.4032 3.4535 3.4535 5.7150 5.7150 5.7300 5.7300 6.1197 6.1197 6.1466 6.1466 6.5939 6.5939 6.6219 6.6219 6.7818 6.7818 6.8246 6.8246 7.5476 7.5476 7.5928 7.5928 7.9596 7.9596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3178 0.0000 ( 24940 PWs) bands (ev): -48.1821 -48.1821 -48.1821 -48.1821 -48.1819 -48.1819 -48.1819 -48.1819 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -20.2337 -20.2337 -20.2335 -20.2335 -20.2313 -20.2313 -20.2310 -20.2310 -20.1943 -20.1943 -20.1940 -20.1940 -20.1936 -20.1936 -20.1934 -20.1934 -20.0620 -20.0620 -20.0603 -20.0603 -20.0590 -20.0590 -20.0567 -20.0567 -20.0498 -20.0498 -20.0488 -20.0488 -20.0480 -20.0480 -20.0468 -20.0468 -20.0199 -20.0199 -20.0196 -20.0196 -20.0189 -20.0189 -20.0179 -20.0179 -20.0073 -20.0073 -20.0071 -20.0071 -20.0068 -20.0068 -20.0063 -20.0063 -7.7036 -7.7036 -7.6993 -7.6993 -7.6627 -7.6627 -7.6582 -7.6582 -4.6795 -4.6795 -4.6731 -4.6731 -4.5972 -4.5972 -4.5909 -4.5909 0.2163 0.2163 0.2465 0.2465 0.5571 0.5571 0.5978 0.5978 1.0202 1.0202 1.0801 1.0801 1.2538 1.2538 1.3058 1.3058 2.5349 2.5349 2.6097 2.6097 2.9926 2.9926 3.0654 3.0654 3.1417 3.1417 3.2339 3.2339 3.3524 3.3524 3.4437 3.4437 5.6123 5.6123 5.6501 5.6501 5.9605 5.9605 5.9956 5.9956 6.5467 6.5467 6.5603 6.5603 6.8831 6.8831 6.9226 6.9226 7.7989 7.7989 7.8341 7.8341 8.0293 8.0293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3178 0.1888 ( 24956 PWs) bands (ev): -48.1821 -48.1821 -48.1821 -48.1821 -48.1819 -48.1819 -48.1819 -48.1819 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -48.1453 -20.2337 -20.2337 -20.2335 -20.2335 -20.2313 -20.2313 -20.2311 -20.2311 -20.1942 -20.1942 -20.1940 -20.1940 -20.1936 -20.1936 -20.1934 -20.1934 -20.0621 -20.0621 -20.0603 -20.0603 -20.0589 -20.0589 -20.0568 -20.0568 -20.0498 -20.0498 -20.0487 -20.0487 -20.0482 -20.0482 -20.0469 -20.0469 -20.0199 -20.0199 -20.0196 -20.0196 -20.0188 -20.0188 -20.0181 -20.0181 -20.0073 -20.0073 -20.0071 -20.0071 -20.0067 -20.0067 -20.0064 -20.0064 -7.6952 -7.6952 -7.6916 -7.6916 -7.6705 -7.6705 -7.6668 -7.6668 -4.6632 -4.6632 -4.6579 -4.6579 -4.6138 -4.6138 -4.6085 -4.6085 0.3355 0.3355 0.3719 0.3719 0.5462 0.5462 0.6050 0.6050 0.9257 0.9257 1.0036 1.0036 1.1204 1.1204 1.1803 1.1803 2.6169 2.6169 2.6861 2.6861 2.8436 2.8436 2.9120 2.9120 3.2801 3.2801 3.3385 3.3385 3.4707 3.4707 3.5440 3.5440 5.6435 5.6435 5.6778 5.6778 5.9373 5.9373 5.9662 5.9662 6.5599 6.5599 6.5826 6.5826 6.8182 6.8182 6.8350 6.8350 7.5925 7.5925 7.6123 7.6123 7.9405 7.9441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3485 ev ! total energy = -942.71036051 Ry Harris-Foulkes estimate = -942.71036051 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -677.78367340 Ry hartree contribution = 368.96757703 Ry xc contribution = -210.41071912 Ry ewald contribution = -423.48354502 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaAs.save init_run : 8.34s CPU 4.64s WALL ( 1 calls) electrons : 175.27s CPU 123.11s WALL ( 1 calls) Called by init_run: wfcinit : 7.31s CPU 3.99s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 143.70s CPU 106.66s WALL ( 10 calls) sum_band : 30.02s CPU 15.61s WALL ( 10 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 10 calls) v_h : 0.06s CPU 0.03s WALL ( 10 calls) v_xc : 0.33s CPU 0.17s WALL ( 10 calls) newd : 0.63s CPU 0.34s WALL ( 10 calls) mix_rho : 0.28s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.20s WALL ( 252 calls) cegterg : 140.84s CPU 105.13s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.38s WALL ( 120 calls) addusdens : 0.44s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 98.93s CPU 66.15s WALL ( 551 calls) s_psi : 4.14s CPU 3.01s WALL ( 551 calls) g_psi : 0.16s CPU 0.11s WALL ( 419 calls) cdiaghg : 25.68s CPU 24.46s WALL ( 527 calls) cegterg:over : 5.34s CPU 5.33s WALL ( 419 calls) cegterg:upda : 4.81s CPU 3.93s WALL ( 419 calls) cegterg:last : 1.52s CPU 1.54s WALL ( 120 calls) cdiaghg:chol : 0.98s CPU 0.97s WALL ( 527 calls) cdiaghg:inve : 0.84s CPU 0.75s WALL ( 527 calls) cdiaghg:para : 1.79s CPU 1.68s WALL ( 1054 calls) Called by h_psi: h_psi:vloc : 88.92s CPU 59.05s WALL ( 551 calls) h_psi:vnl : 9.59s CPU 6.82s WALL ( 551 calls) add_vuspsi : 4.23s CPU 2.97s WALL ( 551 calls) General routines calbec : 8.77s CPU 5.60s WALL ( 671 calls) fft : 1.09s CPU 0.53s WALL ( 304 calls) ffts : 0.16s CPU 0.09s WALL ( 80 calls) fftw : 108.22s CPU 68.53s WALL ( 197160 calls) interpolate : 0.39s CPU 0.20s WALL ( 80 calls) Parallel routines fft_scatter : 83.68s CPU 55.19s WALL ( 197544 calls) PWSCF : 3m14.76s CPU 2m20.66s WALL This run was terminated on: 17:25:13 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=