Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:50 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 9605 7180 1015 Max 129 106 29 9611 7211 1019 Sum 4621 3809 1035 345851 258965 36611 bravais-lattice index = 14 lattice parameter (alat) = 15.4538 a.u. unit-cell volume = 3495.2035 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 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)= 15.453834 celldm(2)= 1.000000 celldm(3)= 1.450632 celldm(4)= 0.444590 celldm(5)= 0.444590 celldm(6)= 0.664082 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.664082 0.747660 0.000000 ) a(3) = ( 0.644937 0.289766 1.266659 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.888213 -0.305973 ) b(2) = ( 0.000000 1.337506 -0.305973 ) b(3) = ( 0.000000 0.000000 0.789479 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found 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 0.2631595), wk = 0.0740741 k( 3) = ( 0.0000000 0.4458354 -0.1019910), wk = 0.0740741 k( 4) = ( 0.0000000 0.4458354 0.1611686), wk = 0.0740741 k( 5) = ( 0.0000000 0.4458354 -0.3651505), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2960712 -0.1019910), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2960712 0.1611686), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2960712 -0.3651505), wk = 0.0740741 k( 9) = ( 0.3333333 0.1497643 -0.2039819), wk = 0.0740741 k( 10) = ( 0.3333333 0.1497643 0.0591776), wk = 0.0740741 k( 11) = ( 0.3333333 0.1497643 -0.4671415), wk = 0.0740741 k( 12) = ( 0.3333333 -0.7419066 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.7419066 0.2631595), wk = 0.0740741 k( 14) = ( 0.3333333 -0.7419066 -0.2631595), 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 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -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: 345851 G-vectors FFT dimensions: ( 90, 90, 135) Smooth grid: 258965 G-vectors FFT dimensions: ( 81, 81, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.38 Mb ( 1816, 158) NL pseudopotentials 4.27 Mb ( 908, 308) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.07 Mb ( 9606) G-vector shells 0.07 Mb ( 9513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.51 Mb ( 1816, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.49 Mb ( 308, 2, 158) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 131.97266, renormalised to 132.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 1.1 total cpu time spent up to now is 63.8 secs total energy = -706.44402097 Ry Harris-Foulkes estimate = -706.92727608 Ry estimated scf accuracy < 0.78810623 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 5.2 total cpu time spent up to now is 98.1 secs total energy = -706.48089725 Ry Harris-Foulkes estimate = -707.00337035 Ry estimated scf accuracy < 1.12015091 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 126.3 secs total energy = -706.72606255 Ry Harris-Foulkes estimate = -706.73801303 Ry estimated scf accuracy < 0.03231233 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 6.4 total cpu time spent up to now is 159.6 secs total energy = -706.73237050 Ry Harris-Foulkes estimate = -706.73338094 Ry estimated scf accuracy < 0.00203466 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 5.9 total cpu time spent up to now is 194.1 secs total energy = -706.73294215 Ry Harris-Foulkes estimate = -706.73325992 Ry estimated scf accuracy < 0.00070294 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 220.5 secs total energy = -706.73310632 Ry Harris-Foulkes estimate = -706.73312902 Ry estimated scf accuracy < 0.00006063 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 2.1 total cpu time spent up to now is 247.0 secs total energy = -706.73312101 Ry Harris-Foulkes estimate = -706.73312291 Ry estimated scf accuracy < 0.00000556 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 2.6 total cpu time spent up to now is 275.1 secs total energy = -706.73312297 Ry Harris-Foulkes estimate = -706.73312312 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 2.3 total cpu time spent up to now is 301.9 secs total energy = -706.73312315 Ry Harris-Foulkes estimate = -706.73312321 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.1 total cpu time spent up to now is 328.3 secs total energy = -706.73312320 Ry Harris-Foulkes estimate = -706.73312321 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 354.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32371 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6059 -19.6059 -19.6058 -19.6058 -19.6048 -19.6048 -19.6047 -19.6047 -19.4301 -19.4301 -19.4300 -19.4300 -19.4285 -19.4285 -19.4284 -19.4284 -19.4241 -19.4241 -19.4239 -19.4239 -19.4236 -19.4236 -19.4234 -19.4234 -10.9405 -10.9405 -10.4022 -10.4022 -10.2517 -10.2517 -9.7554 -9.7554 -9.5951 -9.5951 -9.5836 -9.5836 -9.0185 -9.0185 -8.6057 -8.6057 -8.3652 -8.3652 -7.4501 -7.4501 -7.2347 -7.2347 -7.1903 -7.1903 -7.1425 -7.1425 -7.1207 -7.1207 -3.1335 -3.1335 -2.7880 -2.7880 -2.1422 -2.1422 -1.9378 -1.9378 -1.0822 -1.0822 -0.5790 -0.5790 -0.4396 -0.4396 -0.3771 -0.3771 -0.1774 -0.1774 -0.0472 -0.0472 -0.0211 -0.0211 -0.0112 -0.0112 0.1350 0.1350 0.4888 0.4888 0.5099 0.5099 1.0515 1.0515 1.1081 1.1081 1.2292 1.2292 1.7362 1.7362 1.7811 1.7811 1.8871 1.8871 2.1300 2.1300 2.1456 2.1456 2.4256 2.4256 2.5595 2.5595 2.6019 2.6019 2.7027 2.7027 2.8426 2.8426 3.1511 3.1511 3.3811 3.3811 3.4477 3.4477 3.5756 3.5756 3.6483 3.6483 3.8045 3.8045 3.9404 3.9404 4.1555 4.1555 5.8494 5.8494 6.1704 6.1704 6.6303 6.6303 6.7185 6.7185 7.1603 7.1603 7.2528 7.2528 7.4453 7.4453 8.0390 8.0390 8.2256 8.2256 8.2607 8.2607 8.2976 8.2976 8.7727 8.7727 8.8858 8.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632 ( 32379 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6059 -19.6059 -19.6058 -19.6058 -19.6048 -19.6048 -19.6047 -19.6047 -19.4301 -19.4301 -19.4300 -19.4300 -19.4285 -19.4285 -19.4284 -19.4284 -19.4241 -19.4241 -19.4240 -19.4240 -19.4236 -19.4236 -19.4235 -19.4235 -10.8654 -10.8654 -10.6533 -10.6533 -9.9668 -9.9668 -9.7148 -9.7148 -9.6931 -9.6931 -9.6292 -9.6292 -8.9832 -8.9832 -8.8384 -8.8384 -8.0005 -8.0005 -7.5661 -7.5661 -7.3286 -7.3286 -7.2533 -7.2533 -7.0971 -7.0971 -7.0921 -7.0921 -3.0007 -3.0007 -2.8262 -2.8262 -2.1030 -2.1030 -1.9893 -1.9893 -0.9838 -0.9838 -0.6316 -0.6316 -0.4904 -0.4904 -0.4461 -0.4461 -0.3597 -0.3597 -0.2009 -0.2009 -0.0616 -0.0616 -0.0066 -0.0066 0.2908 0.2908 0.5279 0.5279 0.6793 0.6793 0.8990 0.8990 1.3279 1.3279 1.4351 1.4351 1.4991 1.4991 1.6982 1.6982 1.9699 1.9699 2.1956 2.1956 2.2173 2.2173 2.2913 2.2913 2.5447 2.5447 2.6571 2.6571 2.7924 2.7924 2.9527 2.9527 3.2768 3.2768 3.3145 3.3145 3.3532 3.3532 3.4795 3.4795 3.5422 3.5422 3.6633 3.6633 3.9672 3.9672 4.0570 4.0570 6.1750 6.1750 6.3764 6.3764 6.6483 6.6483 6.7184 6.7184 6.8599 6.8599 7.0188 7.0188 7.7007 7.7007 8.0859 8.0859 8.1689 8.1689 8.2531 8.2531 8.2922 8.2922 8.5732 8.5732 8.6732 8.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4458-0.1020 ( 32366 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6057 -19.6057 -19.6057 -19.6057 -19.6050 -19.6050 -19.6049 -19.6049 -19.4300 -19.4300 -19.4299 -19.4299 -19.4287 -19.4287 -19.4285 -19.4285 -19.4240 -19.4240 -19.4239 -19.4239 -19.4236 -19.4236 -19.4235 -19.4235 -10.8066 -10.8066 -10.5617 -10.5617 -10.0153 -10.0153 -9.7658 -9.7658 -9.6893 -9.6893 -9.6309 -9.6309 -9.1113 -9.1113 -8.9478 -8.9478 -7.9578 -7.9578 -7.5388 -7.5388 -7.3570 -7.3570 -7.2466 -7.2466 -7.0533 -7.0533 -7.0286 -7.0286 -3.0421 -3.0421 -2.7152 -2.7152 -1.9841 -1.9841 -1.8875 -1.8875 -1.0386 -1.0386 -0.6771 -0.6771 -0.5397 -0.5397 -0.4148 -0.4148 -0.3275 -0.3275 -0.2106 -0.2106 -0.1002 -0.1002 0.1585 0.1585 0.4539 0.4539 0.5342 0.5342 0.8155 0.8155 0.9783 0.9783 1.1713 1.1713 1.3881 1.3881 1.5507 1.5507 1.7955 1.7955 1.8517 1.8517 1.9467 1.9467 2.1145 2.1145 2.2229 2.2229 2.3085 2.3085 2.4979 2.4979 2.7249 2.7249 2.9467 2.9467 3.2302 3.2302 3.3582 3.3582 3.4317 3.4317 3.5297 3.5297 3.6448 3.6448 3.7306 3.7306 3.8097 3.8097 3.9962 3.9962 6.0306 6.0306 6.3657 6.3657 6.4574 6.4574 6.5348 6.5348 6.9955 6.9955 7.0263 7.0263 7.8222 7.8222 8.0049 8.0049 8.1199 8.1199 8.3404 8.3404 8.4670 8.4670 8.6067 8.6067 8.7566 8.7566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4458 0.1612 ( 32371 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6057 -19.6057 -19.6057 -19.6057 -19.6050 -19.6050 -19.6049 -19.6049 -19.4300 -19.4300 -19.4299 -19.4299 -19.4287 -19.4287 -19.4285 -19.4285 -19.4240 -19.4240 -19.4239 -19.4239 -19.4236 -19.4236 -19.4235 -19.4235 -10.8453 -10.8453 -10.3584 -10.3584 -10.2846 -10.2846 -9.7120 -9.7120 -9.6744 -9.6744 -9.6222 -9.6222 -9.1564 -9.1564 -8.6496 -8.6496 -8.3695 -8.3695 -7.4221 -7.4221 -7.2116 -7.2116 -7.1933 -7.1933 -7.1271 -7.1271 -7.0702 -7.0702 -3.2644 -3.2644 -2.4374 -2.4374 -1.9797 -1.9797 -1.8987 -1.8987 -1.1015 -1.1015 -0.6602 -0.6602 -0.6068 -0.6068 -0.4137 -0.4137 -0.2035 -0.2035 -0.1563 -0.1563 -0.0562 -0.0562 0.0726 0.0726 0.3059 0.3059 0.5627 0.5627 0.7449 0.7449 0.9639 0.9639 1.2182 1.2182 1.3602 1.3602 1.7329 1.7329 1.7927 1.7927 1.8534 1.8534 1.8941 1.8941 2.0228 2.0228 2.1477 2.1477 2.3479 2.3479 2.5021 2.5021 2.6682 2.6682 3.0980 3.0980 3.2854 3.2854 3.3526 3.3526 3.4163 3.4163 3.5993 3.5993 3.6722 3.6722 3.7520 3.7520 3.8453 3.8453 3.8935 3.8935 5.8946 5.8946 6.1068 6.1068 6.4883 6.4883 6.5139 6.5139 7.2242 7.2242 7.2493 7.2493 7.8035 7.8035 7.8839 7.8839 8.1035 8.1035 8.3922 8.3922 8.5069 8.5069 8.6417 8.6417 8.8394 8.8396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4458-0.3652 ( 32372 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6057 -19.6057 -19.6057 -19.6057 -19.6050 -19.6050 -19.6049 -19.6049 -19.4300 -19.4300 -19.4299 -19.4299 -19.4287 -19.4287 -19.4285 -19.4285 -19.4240 -19.4240 -19.4239 -19.4239 -19.4236 -19.4236 -19.4235 -19.4235 -10.7575 -10.7575 -10.6362 -10.6362 -9.9875 -9.9875 -9.7346 -9.7346 -9.7076 -9.7076 -9.6518 -9.6518 -9.1208 -9.1208 -8.9128 -8.9128 -7.9998 -7.9998 -7.5059 -7.5059 -7.3352 -7.3352 -7.2515 -7.2515 -7.0636 -7.0636 -7.0534 -7.0534 -3.1006 -3.1006 -2.6041 -2.6041 -1.9518 -1.9518 -1.9084 -1.9084 -0.9543 -0.9543 -0.7976 -0.7976 -0.6723 -0.6723 -0.4438 -0.4438 -0.3244 -0.3244 -0.2233 -0.2233 0.0492 0.0492 0.2405 0.2405 0.3595 0.3595 0.5779 0.5779 0.8153 0.8153 0.9447 0.9447 1.1827 1.1827 1.4508 1.4508 1.4893 1.4893 1.7065 1.7065 1.8390 1.8390 1.9221 1.9221 2.0876 2.0876 2.2019 2.2019 2.3690 2.3690 2.5045 2.5045 2.8010 2.8010 3.0198 3.0198 3.2330 3.2330 3.3483 3.3483 3.4114 3.4114 3.5287 3.5287 3.6228 3.6228 3.7499 3.7499 3.8477 3.8477 3.9422 3.9422 6.1498 6.1498 6.3699 6.3699 6.4397 6.4397 6.6064 6.6064 6.8385 6.8385 6.9765 6.9765 7.8315 7.8315 8.0129 8.0129 8.1996 8.1996 8.2842 8.2842 8.4829 8.4829 8.6228 8.6228 8.8641 8.8642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2961-0.1020 ( 32366 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6057 -19.6057 -19.6056 -19.6056 -19.6050 -19.6050 -19.6049 -19.6049 -19.4301 -19.4301 -19.4299 -19.4299 -19.4287 -19.4287 -19.4286 -19.4286 -19.4240 -19.4240 -19.4239 -19.4239 -19.4237 -19.4237 -19.4235 -19.4235 -10.8066 -10.8066 -10.5617 -10.5617 -10.0154 -10.0154 -9.7659 -9.7659 -9.6892 -9.6892 -9.6309 -9.6309 -9.1113 -9.1113 -8.9478 -8.9478 -7.9578 -7.9578 -7.5388 -7.5388 -7.3571 -7.3571 -7.2466 -7.2466 -7.0533 -7.0533 -7.0286 -7.0286 -3.0421 -3.0421 -2.7152 -2.7152 -1.9841 -1.9841 -1.8875 -1.8875 -1.0386 -1.0386 -0.6771 -0.6771 -0.5397 -0.5397 -0.4148 -0.4148 -0.3275 -0.3275 -0.2106 -0.2106 -0.1001 -0.1001 0.1585 0.1585 0.4539 0.4539 0.5342 0.5342 0.8155 0.8155 0.9783 0.9783 1.1713 1.1713 1.3881 1.3881 1.5507 1.5507 1.7955 1.7955 1.8517 1.8517 1.9467 1.9467 2.1145 2.1145 2.2229 2.2229 2.3085 2.3085 2.4979 2.4979 2.7249 2.7249 2.9467 2.9467 3.2302 3.2302 3.3582 3.3582 3.4317 3.4317 3.5297 3.5297 3.6448 3.6448 3.7306 3.7306 3.8097 3.8097 3.9962 3.9962 6.0306 6.0306 6.3657 6.3657 6.4574 6.4574 6.5348 6.5348 6.9955 6.9955 7.0263 7.0263 7.8222 7.8222 8.0049 8.0049 8.1199 8.1199 8.3404 8.3404 8.4670 8.4670 8.6068 8.6068 8.7566 8.7566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2961 0.1612 ( 32371 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6057 -19.6057 -19.6056 -19.6056 -19.6050 -19.6050 -19.6049 -19.6049 -19.4301 -19.4301 -19.4299 -19.4299 -19.4286 -19.4286 -19.4286 -19.4286 -19.4240 -19.4240 -19.4239 -19.4239 -19.4236 -19.4236 -19.4235 -19.4235 -10.8452 -10.8452 -10.3584 -10.3584 -10.2846 -10.2846 -9.7120 -9.7120 -9.6744 -9.6744 -9.6222 -9.6222 -9.1564 -9.1564 -8.6496 -8.6496 -8.3695 -8.3695 -7.4221 -7.4221 -7.2116 -7.2116 -7.1932 -7.1932 -7.1271 -7.1271 -7.0702 -7.0702 -3.2644 -3.2644 -2.4374 -2.4374 -1.9797 -1.9797 -1.8987 -1.8987 -1.1015 -1.1015 -0.6602 -0.6602 -0.6068 -0.6068 -0.4137 -0.4137 -0.2035 -0.2035 -0.1563 -0.1563 -0.0562 -0.0562 0.0726 0.0726 0.3059 0.3059 0.5627 0.5627 0.7449 0.7449 0.9639 0.9639 1.2182 1.2182 1.3602 1.3602 1.7329 1.7329 1.7926 1.7926 1.8534 1.8534 1.8941 1.8941 2.0228 2.0228 2.1477 2.1477 2.3479 2.3479 2.5020 2.5020 2.6682 2.6682 3.0980 3.0980 3.2853 3.2853 3.3526 3.3526 3.4163 3.4163 3.5993 3.5993 3.6722 3.6722 3.7520 3.7520 3.8453 3.8453 3.8935 3.8935 5.8946 5.8946 6.1068 6.1068 6.4883 6.4883 6.5139 6.5139 7.2242 7.2242 7.2493 7.2493 7.8035 7.8035 7.8839 7.8839 8.1035 8.1035 8.3922 8.3922 8.5069 8.5069 8.6417 8.6417 8.8395 8.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2961-0.3652 ( 32372 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6058 -19.6058 -19.6056 -19.6056 -19.6050 -19.6050 -19.6049 -19.6049 -19.4301 -19.4301 -19.4299 -19.4299 -19.4286 -19.4286 -19.4286 -19.4286 -19.4240 -19.4240 -19.4239 -19.4239 -19.4237 -19.4237 -19.4235 -19.4235 -10.7575 -10.7575 -10.6362 -10.6362 -9.9875 -9.9875 -9.7346 -9.7346 -9.7076 -9.7076 -9.6518 -9.6518 -9.1208 -9.1208 -8.9128 -8.9128 -7.9998 -7.9998 -7.5059 -7.5059 -7.3353 -7.3353 -7.2514 -7.2514 -7.0636 -7.0636 -7.0534 -7.0534 -3.1006 -3.1006 -2.6041 -2.6041 -1.9518 -1.9518 -1.9084 -1.9084 -0.9543 -0.9543 -0.7975 -0.7975 -0.6723 -0.6723 -0.4438 -0.4438 -0.3243 -0.3243 -0.2233 -0.2233 0.0492 0.0492 0.2405 0.2405 0.3595 0.3595 0.5779 0.5779 0.8152 0.8152 0.9447 0.9447 1.1827 1.1827 1.4508 1.4508 1.4893 1.4893 1.7065 1.7065 1.8390 1.8390 1.9221 1.9221 2.0876 2.0876 2.2019 2.2019 2.3690 2.3690 2.5045 2.5045 2.8010 2.8010 3.0199 3.0199 3.2330 3.2330 3.3483 3.3483 3.4113 3.4113 3.5287 3.5287 3.6228 3.6228 3.7499 3.7499 3.8477 3.8477 3.9423 3.9423 6.1498 6.1498 6.3699 6.3699 6.4397 6.4397 6.6064 6.6064 6.8385 6.8385 6.9765 6.9765 7.8316 7.8316 8.0129 8.0129 8.1996 8.1996 8.2843 8.2843 8.4829 8.4829 8.6228 8.6228 8.8640 8.8644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1498-0.2040 ( 32409 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6058 -19.6058 -19.6057 -19.6057 -19.6049 -19.6049 -19.6048 -19.6048 -19.4300 -19.4300 -19.4299 -19.4299 -19.4286 -19.4286 -19.4285 -19.4285 -19.4240 -19.4240 -19.4239 -19.4239 -19.4237 -19.4237 -19.4235 -19.4235 -10.7239 -10.7239 -10.6968 -10.6968 -10.0502 -10.0502 -9.8127 -9.8127 -9.7459 -9.7459 -9.5815 -9.5815 -9.0416 -9.0416 -8.8328 -8.8328 -8.0099 -8.0099 -7.4779 -7.4779 -7.3204 -7.3204 -7.2733 -7.2733 -6.9806 -6.9806 -6.9792 -6.9792 -3.1808 -3.1808 -2.6497 -2.6497 -2.3120 -2.3120 -2.0483 -2.0483 -0.9577 -0.9577 -0.8981 -0.8981 -0.7840 -0.7840 -0.6720 -0.6720 -0.3249 -0.3249 -0.1787 -0.1787 -0.0996 -0.0996 0.3208 0.3208 0.5989 0.5989 0.6200 0.6200 0.7992 0.7992 0.9992 0.9992 1.0704 1.0704 1.4536 1.4536 1.6975 1.6975 1.7242 1.7242 1.9641 1.9641 2.0665 2.0665 2.2627 2.2627 2.4044 2.4044 2.5503 2.5503 2.6536 2.6536 2.7785 2.7785 2.9209 2.9209 2.9900 2.9900 3.1665 3.1665 3.4992 3.4992 3.6534 3.6534 3.8021 3.8021 3.9005 3.9005 3.9857 3.9857 4.0769 4.0769 6.1145 6.1145 6.2599 6.2599 6.3618 6.3618 6.5515 6.5515 6.7649 6.7649 7.0500 7.0500 7.7541 7.7541 7.9857 7.9857 8.0913 8.0913 8.2913 8.2913 8.3171 8.3171 8.3993 8.3993 8.8464 8.8464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1498 0.0592 ( 32413 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6058 -19.6058 -19.6057 -19.6057 -19.6049 -19.6049 -19.6048 -19.6048 -19.4300 -19.4300 -19.4299 -19.4299 -19.4286 -19.4286 -19.4285 -19.4285 -19.4240 -19.4240 -19.4239 -19.4239 -19.4236 -19.4236 -19.4235 -19.4235 -10.8234 -10.8234 -10.5613 -10.5613 -10.0943 -10.0943 -9.7718 -9.7718 -9.7251 -9.7251 -9.6358 -9.6358 -9.0140 -9.0140 -8.9008 -8.9008 -7.9268 -7.9268 -7.5411 -7.5411 -7.3289 -7.3289 -7.2809 -7.2809 -6.9562 -6.9562 -6.9537 -6.9537 -3.0670 -3.0670 -2.8383 -2.8383 -2.2124 -2.2124 -2.1853 -2.1853 -1.0833 -1.0833 -0.8034 -0.8034 -0.6347 -0.6347 -0.5568 -0.5568 -0.4093 -0.4093 -0.3078 -0.3078 0.0511 0.0511 0.2143 0.2143 0.4325 0.4325 0.7772 0.7772 0.9027 0.9027 1.0071 1.0071 1.1361 1.1361 1.4864 1.4864 1.6290 1.6290 1.7816 1.7816 2.0150 2.0150 2.0790 2.0790 2.2800 2.2800 2.3685 2.3685 2.4920 2.4920 2.6107 2.6107 2.6491 2.6491 2.7322 2.7322 3.0845 3.0845 3.2048 3.2048 3.6202 3.6202 3.6803 3.6803 3.8096 3.8096 3.8915 3.8915 3.9771 3.9771 4.0164 4.0164 6.1358 6.1358 6.2340 6.2340 6.3752 6.3752 6.3875 6.3875 6.8708 6.8708 7.0069 7.0069 7.7831 7.7831 7.9865 7.9865 8.0780 8.0780 8.2747 8.2747 8.3817 8.3817 8.6470 8.6470 8.7232 8.7232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1498-0.4671 ( 32376 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6058 -19.6058 -19.6057 -19.6057 -19.6049 -19.6049 -19.6048 -19.6048 -19.4300 -19.4300 -19.4299 -19.4299 -19.4286 -19.4286 -19.4285 -19.4285 -19.4240 -19.4240 -19.4239 -19.4239 -19.4237 -19.4237 -19.4235 -19.4235 -10.8227 -10.8227 -10.4455 -10.4455 -10.3306 -10.3306 -9.7382 -9.7382 -9.6539 -9.6539 -9.6268 -9.6268 -9.0650 -9.0650 -8.5789 -8.5789 -8.3854 -8.3854 -7.4063 -7.4063 -7.2309 -7.2309 -7.1645 -7.1645 -7.0650 -7.0650 -7.0005 -7.0005 -3.3059 -3.3059 -2.5690 -2.5690 -2.2941 -2.2941 -1.9445 -1.9445 -1.0516 -1.0516 -0.8173 -0.8173 -0.8005 -0.8005 -0.6861 -0.6861 -0.3836 -0.3836 -0.1185 -0.1185 -0.0504 -0.0504 0.1664 0.1664 0.2886 0.2886 0.6439 0.6439 0.9120 0.9120 1.1039 1.1039 1.3109 1.3109 1.4736 1.4736 1.6339 1.6339 1.7383 1.7383 1.9303 1.9303 2.0449 2.0449 2.3162 2.3162 2.3671 2.3671 2.4927 2.4927 2.6141 2.6141 2.6938 2.6938 3.0252 3.0252 3.1351 3.1351 3.2712 3.2712 3.4829 3.4829 3.6272 3.6272 3.7379 3.7379 3.8703 3.8703 3.9752 3.9752 4.0364 4.0364 5.8983 5.8983 6.1789 6.1789 6.3380 6.3380 6.3627 6.3627 7.1408 7.1408 7.2684 7.2684 7.8421 7.8421 7.9448 7.9448 8.0940 8.0940 8.2058 8.2058 8.2261 8.2261 8.2791 8.2791 8.7095 8.7095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.7419 0.0000 ( 32350 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6056 -19.6056 -19.6056 -19.6056 -19.6050 -19.6050 -19.6050 -19.6050 -19.4299 -19.4299 -19.4299 -19.4299 -19.4287 -19.4287 -19.4286 -19.4286 -19.4240 -19.4240 -19.4238 -19.4238 -19.4237 -19.4237 -19.4236 -19.4236 -10.7774 -10.7774 -10.3557 -10.3557 -10.3475 -10.3475 -9.7443 -9.7443 -9.7300 -9.7300 -9.5825 -9.5825 -9.1881 -9.1881 -8.6201 -8.6201 -8.3881 -8.3881 -7.4061 -7.4061 -7.2238 -7.2238 -7.1348 -7.1348 -7.1183 -7.1183 -7.0073 -7.0073 -3.3328 -3.3328 -2.3402 -2.3402 -2.0266 -2.0266 -1.9732 -1.9732 -1.0410 -1.0410 -0.8051 -0.8051 -0.6367 -0.6367 -0.5918 -0.5918 -0.4786 -0.4786 -0.1487 -0.1487 0.1125 0.1125 0.1542 0.1542 0.2364 0.2364 0.7081 0.7081 0.7806 0.7806 1.1805 1.1805 1.3009 1.3009 1.3438 1.3438 1.7206 1.7206 1.7724 1.7724 1.8850 1.8850 1.9476 1.9476 2.0776 2.0776 2.1575 2.1575 2.2520 2.2520 2.4455 2.4455 2.7651 2.7651 3.1420 3.1420 3.2534 3.2534 3.3264 3.3264 3.3800 3.3800 3.6320 3.6320 3.6542 3.6542 3.7269 3.7269 3.7914 3.7914 4.0190 4.0190 5.7534 5.7534 6.3677 6.3677 6.3867 6.3867 6.4335 6.4335 6.9064 6.9064 7.2935 7.2935 7.8336 7.8336 7.8913 7.8913 8.1306 8.1306 8.2982 8.2982 8.5452 8.5452 8.7730 8.7730 8.7939 8.7939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.7419 0.2632 ( 32367 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6056 -19.6056 -19.6056 -19.6056 -19.6051 -19.6051 -19.6050 -19.6050 -19.4299 -19.4299 -19.4299 -19.4299 -19.4287 -19.4287 -19.4286 -19.4286 -19.4240 -19.4240 -19.4238 -19.4238 -19.4237 -19.4237 -19.4236 -19.4236 -10.7320 -10.7320 -10.5909 -10.5909 -10.0452 -10.0452 -9.7981 -9.7981 -9.7150 -9.7150 -9.6378 -9.6378 -9.1396 -9.1396 -8.9409 -8.9409 -7.9602 -7.9602 -7.4965 -7.4965 -7.3284 -7.3284 -7.2729 -7.2729 -7.0049 -7.0049 -6.9702 -6.9702 -3.1336 -3.1336 -2.6629 -2.6629 -2.0136 -2.0136 -1.9735 -1.9735 -0.9758 -0.9758 -0.8456 -0.8456 -0.6234 -0.6234 -0.5083 -0.5083 -0.3624 -0.3624 -0.1883 -0.1883 -0.1439 -0.1439 0.3071 0.3071 0.3923 0.3923 0.7439 0.7439 0.8425 0.8425 1.0384 1.0384 1.2549 1.2549 1.3391 1.3391 1.6117 1.6117 1.6646 1.6646 1.9040 1.9040 2.0635 2.0635 2.1334 2.1334 2.2477 2.2477 2.3036 2.3036 2.5124 2.5124 2.6104 2.6104 2.9122 2.9122 3.2857 3.2857 3.3507 3.3507 3.4872 3.4872 3.5864 3.5864 3.6741 3.6741 3.7513 3.7513 3.7963 3.7963 3.9218 3.9218 6.0369 6.0369 6.3574 6.3574 6.3825 6.3825 6.5436 6.5436 6.7514 6.7514 7.0825 7.0825 7.9295 7.9295 8.0256 8.0256 8.2373 8.2373 8.2689 8.2689 8.4186 8.4186 8.6195 8.6195 8.7992 8.7992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.7419-0.2632 ( 32367 PWs) bands (ev): -47.5699 -47.5699 -47.5698 -47.5698 -47.5698 -47.5698 -47.5697 -47.5697 -19.6057 -19.6057 -19.6056 -19.6056 -19.6050 -19.6050 -19.6050 -19.6050 -19.4300 -19.4300 -19.4299 -19.4299 -19.4287 -19.4287 -19.4286 -19.4286 -19.4240 -19.4240 -19.4239 -19.4239 -19.4237 -19.4237 -19.4236 -19.4236 -10.7320 -10.7320 -10.5909 -10.5909 -10.0452 -10.0452 -9.7981 -9.7981 -9.7150 -9.7150 -9.6378 -9.6378 -9.1396 -9.1396 -8.9409 -8.9409 -7.9602 -7.9602 -7.4965 -7.4965 -7.3284 -7.3284 -7.2729 -7.2729 -7.0049 -7.0049 -6.9702 -6.9702 -3.1336 -3.1336 -2.6629 -2.6629 -2.0136 -2.0136 -1.9735 -1.9735 -0.9758 -0.9758 -0.8456 -0.8456 -0.6234 -0.6234 -0.5083 -0.5083 -0.3623 -0.3623 -0.1883 -0.1883 -0.1439 -0.1439 0.3071 0.3071 0.3923 0.3923 0.7439 0.7439 0.8425 0.8425 1.0383 1.0383 1.2550 1.2550 1.3391 1.3391 1.6117 1.6117 1.6646 1.6646 1.9040 1.9040 2.0635 2.0635 2.1334 2.1334 2.2477 2.2477 2.3036 2.3036 2.5124 2.5124 2.6104 2.6104 2.9122 2.9122 3.2857 3.2857 3.3507 3.3507 3.4872 3.4872 3.5865 3.5865 3.6741 3.6741 3.7513 3.7513 3.7963 3.7963 3.9218 3.9218 6.0369 6.0369 6.3574 6.3574 6.3825 6.3825 6.5435 6.5435 6.7514 6.7514 7.0825 7.0825 7.9295 7.9295 8.0256 8.0256 8.2373 8.2373 8.2689 8.2689 8.4187 8.4187 8.6195 8.6195 8.7992 8.7992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3811 ev ! total energy = -706.73312321 Ry Harris-Foulkes estimate = -706.73312321 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.61613730 Ry hartree contribution = 224.26679994 Ry xc contribution = -161.10781151 Ry ewald contribution = -416.27597434 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Na2B2Se7.save init_run : 17.61s CPU 11.36s WALL ( 1 calls) electrons : 516.21s CPU 341.46s WALL ( 1 calls) Called by init_run: wfcinit : 15.36s CPU 9.58s WALL ( 1 calls) potinit : 0.55s CPU 0.50s WALL ( 1 calls) Called by electrons: c_bands : 402.84s CPU 282.74s WALL ( 12 calls) sum_band : 109.61s CPU 56.63s WALL ( 12 calls) v_of_rho : 0.84s CPU 0.44s WALL ( 12 calls) v_h : 0.11s CPU 0.06s WALL ( 12 calls) v_xc : 0.72s CPU 0.39s WALL ( 12 calls) newd : 1.83s CPU 1.05s WALL ( 12 calls) mix_rho : 0.64s CPU 0.35s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.98s CPU 1.04s WALL ( 350 calls) cegterg : 389.16s CPU 275.39s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.51s CPU 0.76s WALL ( 168 calls) addusdens : 2.08s CPU 1.52s WALL ( 12 calls) Called by *egterg: h_psi : 302.82s CPU 188.50s WALL ( 711 calls) s_psi : 11.94s CPU 11.92s WALL ( 711 calls) g_psi : 0.63s CPU 0.70s WALL ( 529 calls) cdiaghg : 28.51s CPU 28.88s WALL ( 683 calls) cegterg:over : 17.90s CPU 17.90s WALL ( 529 calls) cegterg:upda : 16.39s CPU 16.51s WALL ( 529 calls) cegterg:last : 5.58s CPU 5.60s WALL ( 168 calls) cdiaghg:chol : 1.76s CPU 1.81s WALL ( 683 calls) cdiaghg:inve : 1.40s CPU 1.43s WALL ( 683 calls) cdiaghg:para : 2.50s CPU 2.51s WALL ( 1366 calls) Called by h_psi: h_psi:vloc : 275.21s CPU 161.54s WALL ( 711 calls) h_psi:vnl : 25.12s CPU 25.07s WALL ( 711 calls) add_vuspsi : 11.69s CPU 11.64s WALL ( 711 calls) General routines calbec : 28.54s CPU 21.09s WALL ( 879 calls) fft : 1.65s CPU 0.87s WALL ( 366 calls) ffts : 0.35s CPU 0.19s WALL ( 96 calls) fftw : 336.43s CPU 188.85s WALL ( 332688 calls) interpolate : 0.73s CPU 0.39s WALL ( 96 calls) Parallel routines fft_scatter : 81.16s CPU 56.83s WALL ( 333150 calls) PWSCF : 9m 4.28s CPU 6m 6.10s WALL This run was terminated on: 19: 2:56 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=