Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:22: 8 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 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 129 105 28 5580 4079 577 Max 130 106 29 5584 4114 581 Sum 4645 3787 1027 200949 147437 20833 bravais-lattice index = 14 lattice parameter (alat) = 18.9905 a.u. unit-cell volume = 5272.1732 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 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)= 18.990534 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 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 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0740741 k( 4) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0740741 k( 5) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0740741 k( 6) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0740741 k( 7) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0740741 k( 8) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.2357023 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0740741 k( 11) = ( 0.0000000 -0.3535534 0.2041241), wk = 0.0740741 k( 12) = ( -0.3333333 -0.1178511 0.2041241), wk = 0.0740741 k( 13) = ( -0.3333333 -0.4714045 0.4082483), wk = 0.0740741 k( 14) = ( -0.3333333 0.2357023 0.4082483), 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) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0740741 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 200949 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 147437 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.99 Mb ( 1054, 124) NL pseudopotentials 6.56 Mb ( 527, 816) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5582) G-vector shells 0.01 Mb ( 800) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.98 Mb ( 1054, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 3.09 Mb ( 816, 2, 124) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 103.97935, renormalised to 104.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 2.4 total cpu time spent up to now is 42.7 secs total energy = -263.15226155 Ry Harris-Foulkes estimate = -263.54186597 Ry estimated scf accuracy < 0.72536143 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 65.4 secs total energy = -262.82813333 Ry Harris-Foulkes estimate = -264.37540730 Ry estimated scf accuracy < 6.12902895 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.9 total cpu time spent up to now is 83.5 secs total energy = -263.41351420 Ry Harris-Foulkes estimate = -263.43391045 Ry estimated scf accuracy < 0.08998901 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 6.4 total cpu time spent up to now is 102.1 secs total energy = -263.43334723 Ry Harris-Foulkes estimate = -263.43544488 Ry estimated scf accuracy < 0.00748734 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 7.1 total cpu time spent up to now is 126.5 secs total energy = -263.43190345 Ry Harris-Foulkes estimate = -263.43909708 Ry estimated scf accuracy < 0.04958880 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 5.5 total cpu time spent up to now is 144.6 secs total energy = -263.43554165 Ry Harris-Foulkes estimate = -263.43630071 Ry estimated scf accuracy < 0.00432066 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 3.4 total cpu time spent up to now is 160.2 secs total energy = -263.43542051 Ry Harris-Foulkes estimate = -263.43668038 Ry estimated scf accuracy < 0.00968801 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 174.2 secs total energy = -263.43598117 Ry Harris-Foulkes estimate = -263.43604993 Ry estimated scf accuracy < 0.00050707 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 4.6 total cpu time spent up to now is 191.1 secs total energy = -263.43601210 Ry Harris-Foulkes estimate = -263.43607078 Ry estimated scf accuracy < 0.00038776 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 205.4 secs total energy = -263.43603477 Ry Harris-Foulkes estimate = -263.43604133 Ry estimated scf accuracy < 0.00002702 Ry iteration # 11 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 5.3 total cpu time spent up to now is 226.2 secs total energy = -263.43603612 Ry Harris-Foulkes estimate = -263.43604916 Ry estimated scf accuracy < 0.00010163 Ry iteration # 12 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 1.9 total cpu time spent up to now is 240.8 secs total energy = -263.43604214 Ry Harris-Foulkes estimate = -263.43604291 Ry estimated scf accuracy < 0.00000283 Ry iteration # 13 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 4.6 total cpu time spent up to now is 261.2 secs total energy = -263.43604146 Ry Harris-Foulkes estimate = -263.43604470 Ry estimated scf accuracy < 0.00002491 Ry iteration # 14 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 3.5 total cpu time spent up to now is 279.0 secs total energy = -263.43604302 Ry Harris-Foulkes estimate = -263.43604313 Ry estimated scf accuracy < 0.00000056 Ry iteration # 15 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 3.1 total cpu time spent up to now is 294.8 secs total energy = -263.43604303 Ry Harris-Foulkes estimate = -263.43604317 Ry estimated scf accuracy < 0.00000083 Ry iteration # 16 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 1.9 total cpu time spent up to now is 309.6 secs total energy = -263.43604302 Ry Harris-Foulkes estimate = -263.43604318 Ry estimated scf accuracy < 0.00000108 Ry iteration # 17 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 323.7 secs total energy = -263.43604310 Ry Harris-Foulkes estimate = -263.43604311 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 4.6 total cpu time spent up to now is 343.6 secs total energy = -263.43604309 Ry Harris-Foulkes estimate = -263.43604313 Ry estimated scf accuracy < 0.00000033 Ry iteration # 19 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 3.4 total cpu time spent up to now is 360.0 secs total energy = -263.43604311 Ry Harris-Foulkes estimate = -263.43604311 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 1.2 total cpu time spent up to now is 374.3 secs total energy = -263.43604311 Ry Harris-Foulkes estimate = -263.43604311 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 388.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18533 PWs) bands (ev): -9.0714 -9.0714 -8.4833 -8.4833 -8.3990 -8.3990 -8.3990 -8.3990 -8.3990 -8.3990 -7.9795 -7.9795 -7.9789 -7.9789 -7.9789 -7.9789 -7.7599 -7.7599 -7.7591 -7.7591 -7.7591 -7.7591 -7.6991 -7.6991 -7.6437 -7.6437 -7.6437 -7.6437 -7.4934 -7.4934 -7.4934 -7.4934 -3.4448 -3.4448 -3.4443 -3.4443 -3.4443 -3.4443 -2.5320 -2.5320 -2.5320 -2.5320 -2.5306 -2.5306 -2.5284 -2.5284 -1.1658 -1.1658 -1.1658 -1.1658 -1.1558 -1.1558 -0.9474 -0.9474 -0.9474 -0.9474 -0.9346 -0.9346 -0.7212 -0.7212 -0.7131 -0.7131 -0.7131 -0.7131 -0.5870 -0.5870 -0.5870 -0.5870 -0.5585 -0.5585 -0.0357 -0.0357 -0.0330 -0.0330 -0.0330 -0.0330 0.2310 0.2310 0.2467 0.2467 0.2467 0.2467 0.2653 0.2653 0.2653 0.2653 0.5518 0.5518 0.5619 0.5619 0.5619 0.5619 0.9615 0.9615 1.0688 1.0688 1.0688 1.0688 1.0805 1.0805 1.1320 1.1320 1.1320 1.1320 1.1421 1.1421 1.5851 1.5851 1.5851 1.5851 1.6267 1.6267 1.6267 1.6267 1.6268 1.6268 1.6803 1.6803 1.6961 1.6961 1.6961 1.6961 1.7176 1.7176 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 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9919 0.9919 0.9919 0.9919 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 18435 PWs) bands (ev): -8.9500 -8.9500 -8.6498 -8.6498 -8.5109 -8.5109 -8.4803 -8.4803 -8.2786 -8.2786 -8.1081 -8.1081 -7.9428 -7.9428 -7.9049 -7.9049 -7.7690 -7.7690 -7.7325 -7.7325 -7.6836 -7.6836 -7.6689 -7.6689 -7.6024 -7.6024 -7.5585 -7.5585 -7.5504 -7.5504 -7.5079 -7.5079 -3.5678 -3.5678 -3.5456 -3.5456 -3.3151 -3.3151 -2.9573 -2.9573 -2.4401 -2.4401 -2.4065 -2.4065 -2.1606 -2.1606 -1.6684 -1.6684 -1.1379 -1.1379 -1.1147 -1.1147 -1.0927 -1.0927 -0.9157 -0.9157 -0.8870 -0.8870 -0.8653 -0.8653 -0.7539 -0.7539 -0.7142 -0.7142 -0.4046 -0.4046 -0.3080 -0.3080 -0.1446 -0.1446 -0.0581 -0.0581 0.0002 0.0002 0.1356 0.1356 0.1422 0.1422 0.2298 0.2298 0.3085 0.3085 0.3190 0.3190 0.3976 0.3976 0.6208 0.6208 0.7242 0.7242 0.7712 0.7712 0.8367 0.8367 0.8977 0.8977 0.9734 0.9734 0.9836 0.9836 1.0982 1.0982 1.1567 1.1567 1.2089 1.2089 1.2964 1.2964 1.4197 1.4197 1.5069 1.5069 1.5148 1.5148 1.5181 1.5181 1.5755 1.5755 1.6410 1.6410 1.6485 1.6485 1.6827 1.6827 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 0.9993 0.9993 0.9523 0.9523 0.3019 0.3019 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 0.3536 0.2041 ( 18435 PWs) bands (ev): -8.9500 -8.9500 -8.6498 -8.6498 -8.5109 -8.5109 -8.4803 -8.4803 -8.2786 -8.2786 -8.1081 -8.1081 -7.9428 -7.9428 -7.9049 -7.9049 -7.7690 -7.7690 -7.7325 -7.7325 -7.6836 -7.6836 -7.6689 -7.6689 -7.6024 -7.6024 -7.5585 -7.5585 -7.5504 -7.5504 -7.5079 -7.5079 -3.5678 -3.5678 -3.5456 -3.5456 -3.3151 -3.3151 -2.9573 -2.9573 -2.4401 -2.4401 -2.4065 -2.4065 -2.1606 -2.1606 -1.6684 -1.6684 -1.1379 -1.1379 -1.1147 -1.1147 -1.0927 -1.0927 -0.9157 -0.9157 -0.8870 -0.8870 -0.8653 -0.8653 -0.7539 -0.7539 -0.7142 -0.7142 -0.4046 -0.4046 -0.3080 -0.3080 -0.1446 -0.1446 -0.0581 -0.0581 0.0002 0.0002 0.1356 0.1356 0.1422 0.1422 0.2298 0.2298 0.3085 0.3085 0.3190 0.3190 0.3976 0.3976 0.6208 0.6208 0.7243 0.7243 0.7712 0.7712 0.8367 0.8367 0.8977 0.8977 0.9734 0.9734 0.9836 0.9836 1.0982 1.0982 1.1567 1.1567 1.2089 1.2089 1.2964 1.2964 1.4197 1.4197 1.5069 1.5069 1.5147 1.5147 1.5181 1.5181 1.5755 1.5755 1.6410 1.6410 1.6485 1.6485 1.6827 1.6827 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 0.9993 0.9993 0.9523 0.9523 0.3020 0.3020 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 0.3536 0.6124 ( 18456 PWs) bands (ev): -8.7414 -8.7414 -8.7414 -8.7414 -8.7289 -8.7289 -8.5058 -8.5058 -8.1287 -8.1287 -8.1286 -8.1286 -8.0719 -8.0719 -7.8134 -7.8134 -7.7545 -7.7545 -7.7190 -7.7190 -7.7186 -7.7186 -7.6110 -7.6110 -7.5812 -7.5812 -7.5804 -7.5804 -7.5266 -7.5266 -7.5261 -7.5261 -3.7049 -3.7049 -3.3653 -3.3653 -3.2458 -3.2458 -3.2457 -3.2457 -2.5023 -2.5023 -2.1050 -2.1050 -2.0153 -2.0153 -2.0148 -2.0148 -1.1230 -1.1230 -1.1196 -1.1196 -1.1137 -1.1137 -0.9240 -0.9240 -0.9218 -0.9218 -0.8175 -0.8175 -0.7252 -0.7252 -0.7248 -0.7248 -0.2617 -0.2617 -0.0554 -0.0554 -0.0447 -0.0447 -0.0082 -0.0082 0.0549 0.0549 0.0576 0.0576 0.1625 0.1625 0.2681 0.2681 0.2735 0.2735 0.3723 0.3723 0.4172 0.4172 0.4222 0.4222 0.6152 0.6152 0.6188 0.6188 0.6470 0.6470 0.7134 0.7134 1.0423 1.0423 1.0514 1.0514 1.1995 1.1995 1.2011 1.2011 1.2929 1.2929 1.3276 1.3276 1.3395 1.3395 1.4239 1.4239 1.5236 1.5236 1.5282 1.5282 1.5634 1.5634 1.6189 1.6189 1.6844 1.6844 1.6968 1.6968 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 0.4626 0.4626 0.4330 0.4330 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1179 0.2041 ( 18435 PWs) bands (ev): -8.9500 -8.9500 -8.6498 -8.6498 -8.5109 -8.5109 -8.4803 -8.4803 -8.2786 -8.2786 -8.1081 -8.1081 -7.9428 -7.9428 -7.9049 -7.9049 -7.7690 -7.7690 -7.7325 -7.7325 -7.6836 -7.6836 -7.6689 -7.6689 -7.6024 -7.6024 -7.5585 -7.5585 -7.5504 -7.5504 -7.5079 -7.5079 -3.5678 -3.5678 -3.5456 -3.5456 -3.3151 -3.3151 -2.9573 -2.9573 -2.4401 -2.4401 -2.4065 -2.4065 -2.1606 -2.1606 -1.6684 -1.6684 -1.1379 -1.1379 -1.1147 -1.1147 -1.0927 -1.0927 -0.9157 -0.9157 -0.8870 -0.8870 -0.8653 -0.8653 -0.7539 -0.7539 -0.7142 -0.7142 -0.4046 -0.4046 -0.3080 -0.3080 -0.1446 -0.1446 -0.0581 -0.0581 0.0002 0.0002 0.1356 0.1356 0.1422 0.1422 0.2298 0.2298 0.3085 0.3085 0.3190 0.3190 0.3976 0.3976 0.6208 0.6208 0.7242 0.7242 0.7712 0.7712 0.8367 0.8367 0.8977 0.8977 0.9734 0.9734 0.9836 0.9836 1.0982 1.0982 1.1567 1.1567 1.2089 1.2089 1.2964 1.2964 1.4197 1.4197 1.5069 1.5069 1.5148 1.5148 1.5181 1.5181 1.5755 1.5755 1.6410 1.6410 1.6485 1.6485 1.6827 1.6827 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 0.9993 0.9993 0.9523 0.9523 0.3020 0.3020 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 0.1179 0.6124 ( 18456 PWs) bands (ev): -8.7414 -8.7414 -8.7414 -8.7414 -8.7288 -8.7288 -8.5058 -8.5058 -8.1288 -8.1288 -8.1286 -8.1286 -8.0719 -8.0719 -7.8134 -7.8134 -7.7545 -7.7545 -7.7190 -7.7190 -7.7186 -7.7186 -7.6110 -7.6110 -7.5812 -7.5812 -7.5804 -7.5804 -7.5266 -7.5266 -7.5261 -7.5261 -3.7049 -3.7049 -3.3653 -3.3653 -3.2458 -3.2458 -3.2457 -3.2457 -2.5023 -2.5023 -2.1050 -2.1050 -2.0153 -2.0153 -2.0148 -2.0148 -1.1230 -1.1230 -1.1196 -1.1196 -1.1137 -1.1137 -0.9240 -0.9240 -0.9218 -0.9218 -0.8175 -0.8175 -0.7252 -0.7252 -0.7248 -0.7248 -0.2617 -0.2617 -0.0554 -0.0554 -0.0447 -0.0447 -0.0082 -0.0082 0.0550 0.0550 0.0576 0.0576 0.1625 0.1625 0.2681 0.2681 0.2735 0.2735 0.3723 0.3723 0.4172 0.4172 0.4222 0.4222 0.6152 0.6152 0.6188 0.6188 0.6470 0.6470 0.7134 0.7134 1.0423 1.0423 1.0513 1.0513 1.1995 1.1995 1.2011 1.2011 1.2929 1.2929 1.3276 1.3276 1.3395 1.3395 1.4238 1.4238 1.5236 1.5236 1.5282 1.5282 1.5634 1.5634 1.6189 1.6189 1.6844 1.6844 1.6968 1.6968 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 0.4627 0.4627 0.4330 0.4330 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4714 0.4082 ( 18456 PWs) bands (ev): -8.7414 -8.7414 -8.7414 -8.7414 -8.7289 -8.7289 -8.5058 -8.5058 -8.1287 -8.1287 -8.1286 -8.1286 -8.0719 -8.0719 -7.8134 -7.8134 -7.7545 -7.7545 -7.7190 -7.7190 -7.7186 -7.7186 -7.6110 -7.6110 -7.5812 -7.5812 -7.5804 -7.5804 -7.5266 -7.5266 -7.5261 -7.5261 -3.7049 -3.7049 -3.3653 -3.3653 -3.2458 -3.2458 -3.2457 -3.2457 -2.5023 -2.5023 -2.1050 -2.1050 -2.0153 -2.0153 -2.0148 -2.0148 -1.1230 -1.1230 -1.1196 -1.1196 -1.1137 -1.1137 -0.9240 -0.9240 -0.9218 -0.9218 -0.8175 -0.8175 -0.7252 -0.7252 -0.7248 -0.7248 -0.2617 -0.2617 -0.0554 -0.0554 -0.0447 -0.0447 -0.0082 -0.0082 0.0549 0.0549 0.0576 0.0576 0.1625 0.1625 0.2681 0.2681 0.2735 0.2735 0.3723 0.3723 0.4172 0.4172 0.4222 0.4222 0.6152 0.6152 0.6188 0.6188 0.6470 0.6470 0.7134 0.7134 1.0423 1.0423 1.0514 1.0514 1.1995 1.1995 1.2011 1.2011 1.2929 1.2929 1.3276 1.3276 1.3395 1.3395 1.4239 1.4239 1.5236 1.5236 1.5282 1.5282 1.5634 1.5634 1.6189 1.6189 1.6844 1.6844 1.6968 1.6968 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 0.4626 0.4626 0.4330 0.4330 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4714-0.0000 ( 18424 PWs) bands (ev): -8.8384 -8.8384 -8.6397 -8.6397 -8.6248 -8.6248 -8.3903 -8.3903 -8.3812 -8.3812 -8.2082 -8.2082 -8.1774 -8.1774 -7.7561 -7.7561 -7.7463 -7.7463 -7.7364 -7.7364 -7.6588 -7.6588 -7.5950 -7.5950 -7.5692 -7.5692 -7.5286 -7.5286 -7.5096 -7.5096 -7.4844 -7.4844 -3.9108 -3.9108 -3.3463 -3.3463 -3.1672 -3.1672 -3.0048 -3.0048 -2.8725 -2.8725 -2.0591 -2.0591 -1.9775 -1.9775 -1.7337 -1.7337 -1.4127 -1.4127 -1.0940 -1.0940 -1.0818 -1.0818 -1.0262 -1.0262 -0.8208 -0.8208 -0.8008 -0.8008 -0.6755 -0.6755 -0.5647 -0.5647 -0.2879 -0.2879 -0.2703 -0.2703 -0.1664 -0.1664 -0.0482 -0.0482 -0.0460 -0.0460 0.1046 0.1046 0.2547 0.2547 0.3282 0.3282 0.3640 0.3640 0.3840 0.3840 0.5762 0.5762 0.5860 0.5860 0.6948 0.6948 0.7532 0.7532 0.7731 0.7731 0.8708 0.8708 0.9336 0.9336 0.9413 0.9413 1.0079 1.0079 1.0342 1.0342 1.1982 1.1982 1.2081 1.2081 1.3334 1.3334 1.3873 1.3873 1.4536 1.4536 1.4742 1.4742 1.6066 1.6066 1.6382 1.6382 1.6434 1.6434 1.6552 1.6552 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 0.4872 0.4872 0.3140 0.3140 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2357-0.0000 ( 18435 PWs) bands (ev): -8.9500 -8.9500 -8.6498 -8.6498 -8.5109 -8.5109 -8.4803 -8.4803 -8.2786 -8.2786 -8.1081 -8.1081 -7.9428 -7.9428 -7.9049 -7.9049 -7.7690 -7.7690 -7.7325 -7.7325 -7.6836 -7.6836 -7.6689 -7.6689 -7.6024 -7.6024 -7.5585 -7.5585 -7.5504 -7.5504 -7.5079 -7.5079 -3.5678 -3.5678 -3.5456 -3.5456 -3.3151 -3.3151 -2.9573 -2.9573 -2.4401 -2.4401 -2.4065 -2.4065 -2.1606 -2.1606 -1.6684 -1.6684 -1.1379 -1.1379 -1.1147 -1.1147 -1.0927 -1.0927 -0.9157 -0.9157 -0.8870 -0.8870 -0.8653 -0.8653 -0.7539 -0.7539 -0.7142 -0.7142 -0.4046 -0.4046 -0.3080 -0.3080 -0.1446 -0.1446 -0.0581 -0.0581 0.0002 0.0002 0.1356 0.1356 0.1422 0.1422 0.2298 0.2298 0.3085 0.3085 0.3190 0.3190 0.3976 0.3976 0.6208 0.6208 0.7242 0.7242 0.7712 0.7712 0.8367 0.8367 0.8977 0.8977 0.9734 0.9734 0.9836 0.9836 1.0982 1.0982 1.1567 1.1567 1.2089 1.2089 1.2964 1.2964 1.4197 1.4197 1.5069 1.5069 1.5148 1.5148 1.5181 1.5181 1.5755 1.5755 1.6410 1.6410 1.6485 1.6485 1.6827 1.6827 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 0.9993 0.9993 0.9523 0.9523 0.3020 0.3020 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2357 0.4082 ( 18424 PWs) bands (ev): -8.8384 -8.8384 -8.6398 -8.6398 -8.6248 -8.6248 -8.3903 -8.3903 -8.3812 -8.3812 -8.2082 -8.2082 -8.1774 -8.1774 -7.7561 -7.7561 -7.7462 -7.7462 -7.7364 -7.7364 -7.6588 -7.6588 -7.5950 -7.5950 -7.5691 -7.5691 -7.5286 -7.5286 -7.5096 -7.5096 -7.4844 -7.4844 -3.9108 -3.9108 -3.3463 -3.3463 -3.1672 -3.1672 -3.0048 -3.0048 -2.8725 -2.8725 -2.0591 -2.0591 -1.9775 -1.9775 -1.7337 -1.7337 -1.4127 -1.4127 -1.0940 -1.0940 -1.0818 -1.0818 -1.0262 -1.0262 -0.8208 -0.8208 -0.8008 -0.8008 -0.6755 -0.6755 -0.5647 -0.5647 -0.2879 -0.2879 -0.2703 -0.2703 -0.1664 -0.1664 -0.0482 -0.0482 -0.0460 -0.0460 0.1046 0.1046 0.2547 0.2547 0.3282 0.3282 0.3640 0.3640 0.3840 0.3840 0.5762 0.5762 0.5860 0.5860 0.6948 0.6948 0.7531 0.7531 0.7731 0.7731 0.8708 0.8708 0.9336 0.9336 0.9413 0.9413 1.0079 1.0079 1.0342 1.0342 1.1982 1.1982 1.2081 1.2081 1.3333 1.3333 1.3873 1.3873 1.4536 1.4536 1.4742 1.4742 1.6066 1.6066 1.6382 1.6382 1.6434 1.6434 1.6552 1.6552 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 0.4872 0.4872 0.3140 0.3140 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3536 0.2041 ( 18435 PWs) bands (ev): -8.9500 -8.9500 -8.6498 -8.6498 -8.5109 -8.5109 -8.4803 -8.4803 -8.2786 -8.2786 -8.1081 -8.1081 -7.9428 -7.9428 -7.9049 -7.9049 -7.7690 -7.7690 -7.7325 -7.7325 -7.6836 -7.6836 -7.6689 -7.6689 -7.6024 -7.6024 -7.5585 -7.5585 -7.5504 -7.5504 -7.5079 -7.5079 -3.5678 -3.5678 -3.5456 -3.5456 -3.3151 -3.3151 -2.9573 -2.9573 -2.4401 -2.4401 -2.4065 -2.4065 -2.1606 -2.1606 -1.6684 -1.6684 -1.1379 -1.1379 -1.1147 -1.1147 -1.0927 -1.0927 -0.9157 -0.9157 -0.8870 -0.8870 -0.8653 -0.8653 -0.7539 -0.7539 -0.7142 -0.7142 -0.4046 -0.4046 -0.3080 -0.3080 -0.1446 -0.1446 -0.0581 -0.0581 0.0002 0.0002 0.1356 0.1356 0.1422 0.1422 0.2298 0.2298 0.3085 0.3085 0.3190 0.3190 0.3976 0.3976 0.6208 0.6208 0.7242 0.7242 0.7712 0.7712 0.8367 0.8367 0.8977 0.8977 0.9734 0.9734 0.9836 0.9836 1.0982 1.0982 1.1567 1.1567 1.2089 1.2089 1.2964 1.2964 1.4197 1.4197 1.5069 1.5069 1.5148 1.5148 1.5181 1.5181 1.5755 1.5755 1.6410 1.6410 1.6485 1.6485 1.6827 1.6827 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 0.9993 0.9993 0.9523 0.9523 0.3021 0.3021 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.1179 0.2041 ( 18435 PWs) bands (ev): -8.9500 -8.9500 -8.6499 -8.6499 -8.5109 -8.5109 -8.4803 -8.4803 -8.2786 -8.2786 -8.1081 -8.1081 -7.9428 -7.9428 -7.9049 -7.9049 -7.7690 -7.7690 -7.7325 -7.7325 -7.6836 -7.6836 -7.6689 -7.6689 -7.6024 -7.6024 -7.5585 -7.5585 -7.5504 -7.5504 -7.5079 -7.5079 -3.5678 -3.5678 -3.5456 -3.5456 -3.3151 -3.3151 -2.9573 -2.9573 -2.4401 -2.4401 -2.4065 -2.4065 -2.1606 -2.1606 -1.6684 -1.6684 -1.1379 -1.1379 -1.1147 -1.1147 -1.0927 -1.0927 -0.9157 -0.9157 -0.8870 -0.8870 -0.8653 -0.8653 -0.7539 -0.7539 -0.7142 -0.7142 -0.4046 -0.4046 -0.3080 -0.3080 -0.1446 -0.1446 -0.0581 -0.0581 0.0002 0.0002 0.1356 0.1356 0.1422 0.1422 0.2298 0.2298 0.3085 0.3085 0.3190 0.3190 0.3976 0.3976 0.6208 0.6208 0.7242 0.7242 0.7712 0.7712 0.8367 0.8367 0.8977 0.8977 0.9734 0.9734 0.9836 0.9836 1.0982 1.0982 1.1567 1.1567 1.2089 1.2089 1.2964 1.2964 1.4197 1.4197 1.5069 1.5069 1.5148 1.5148 1.5181 1.5181 1.5755 1.5755 1.6410 1.6410 1.6485 1.6485 1.6827 1.6827 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 0.9993 0.9993 0.9523 0.9523 0.3021 0.3021 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.4714 0.4082 ( 18456 PWs) bands (ev): -8.7414 -8.7414 -8.7414 -8.7414 -8.7288 -8.7288 -8.5058 -8.5058 -8.1288 -8.1288 -8.1286 -8.1286 -8.0719 -8.0719 -7.8134 -7.8134 -7.7546 -7.7546 -7.7190 -7.7190 -7.7186 -7.7186 -7.6110 -7.6110 -7.5812 -7.5812 -7.5804 -7.5804 -7.5266 -7.5266 -7.5261 -7.5261 -3.7049 -3.7049 -3.3653 -3.3653 -3.2458 -3.2458 -3.2457 -3.2457 -2.5023 -2.5023 -2.1050 -2.1050 -2.0153 -2.0153 -2.0148 -2.0148 -1.1230 -1.1230 -1.1196 -1.1196 -1.1137 -1.1137 -0.9240 -0.9240 -0.9218 -0.9218 -0.8175 -0.8175 -0.7252 -0.7252 -0.7248 -0.7248 -0.2617 -0.2617 -0.0554 -0.0554 -0.0447 -0.0447 -0.0082 -0.0082 0.0550 0.0550 0.0576 0.0576 0.1625 0.1625 0.2681 0.2681 0.2735 0.2735 0.3723 0.3723 0.4172 0.4172 0.4222 0.4222 0.6152 0.6152 0.6188 0.6188 0.6470 0.6470 0.7134 0.7134 1.0423 1.0423 1.0513 1.0513 1.1995 1.1995 1.2011 1.2011 1.2929 1.2929 1.3276 1.3276 1.3395 1.3395 1.4238 1.4238 1.5236 1.5236 1.5282 1.5282 1.5634 1.5634 1.6189 1.6189 1.6844 1.6844 1.6968 1.6968 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 0.4627 0.4627 0.4331 0.4331 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2357 0.4082 ( 18424 PWs) bands (ev): -8.8384 -8.8384 -8.6397 -8.6397 -8.6248 -8.6248 -8.3903 -8.3903 -8.3813 -8.3813 -8.2082 -8.2082 -8.1774 -8.1774 -7.7560 -7.7560 -7.7463 -7.7463 -7.7364 -7.7364 -7.6588 -7.6588 -7.5950 -7.5950 -7.5692 -7.5692 -7.5286 -7.5286 -7.5096 -7.5096 -7.4844 -7.4844 -3.9108 -3.9108 -3.3463 -3.3463 -3.1672 -3.1672 -3.0048 -3.0048 -2.8725 -2.8725 -2.0591 -2.0591 -1.9775 -1.9775 -1.7337 -1.7337 -1.4127 -1.4127 -1.0940 -1.0940 -1.0818 -1.0818 -1.0262 -1.0262 -0.8208 -0.8208 -0.8008 -0.8008 -0.6755 -0.6755 -0.5647 -0.5647 -0.2879 -0.2879 -0.2703 -0.2703 -0.1664 -0.1664 -0.0482 -0.0482 -0.0460 -0.0460 0.1046 0.1046 0.2547 0.2547 0.3282 0.3282 0.3640 0.3640 0.3840 0.3840 0.5762 0.5762 0.5860 0.5860 0.6948 0.6948 0.7531 0.7531 0.7731 0.7731 0.8708 0.8708 0.9336 0.9336 0.9413 0.9413 1.0079 1.0079 1.0342 1.0342 1.1982 1.1982 1.2081 1.2081 1.3333 1.3333 1.3873 1.3873 1.4536 1.4536 1.4742 1.4742 1.6066 1.6066 1.6382 1.6382 1.6434 1.6434 1.6552 1.6552 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 0.4873 0.4873 0.3141 0.3141 0.0000 0.0000 0.0000 0.0000 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 1.1975 ev ! total energy = -263.43604311 Ry Harris-Foulkes estimate = -263.43604311 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.57379885 Ry hartree contribution = 36.60937302 Ry xc contribution = -86.38874214 Ry ewald contribution = -203.08073225 Ry smearing contrib. (-TS) = -0.00214288 Ry convergence has been achieved in 21 iterations Writing output data file AlP2.save init_run : 13.61s CPU 8.72s WALL ( 1 calls) electrons : 552.86s CPU 377.48s WALL ( 1 calls) Called by init_run: wfcinit : 11.54s CPU 7.50s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 410.81s CPU 301.61s WALL ( 22 calls) sum_band : 119.42s CPU 62.20s WALL ( 22 calls) v_of_rho : 0.87s CPU 0.44s WALL ( 22 calls) v_h : 0.06s CPU 0.02s WALL ( 22 calls) v_xc : 0.81s CPU 0.42s WALL ( 22 calls) newd : 21.00s CPU 12.58s WALL ( 22 calls) mix_rho : 0.95s CPU 0.56s WALL ( 22 calls) Called by c_bands: init_us_2 : 5.10s CPU 2.68s WALL ( 630 calls) cegterg : 335.21s CPU 262.85s WALL ( 308 calls) Called by sum_band: sum_band:bec : 29.44s CPU 14.95s WALL ( 308 calls) addusdens : 8.13s CPU 4.98s WALL ( 22 calls) Called by *egterg: h_psi : 235.17s CPU 162.35s WALL ( 1324 calls) s_psi : 40.21s CPU 40.13s WALL ( 1324 calls) g_psi : 0.41s CPU 0.36s WALL ( 1002 calls) cdiaghg : 31.25s CPU 31.80s WALL ( 1296 calls) cegterg:over : 10.99s CPU 10.94s WALL ( 1002 calls) cegterg:upda : 9.74s CPU 9.95s WALL ( 1002 calls) cegterg:last : 3.66s CPU 3.65s WALL ( 308 calls) cdiaghg:chol : 1.83s CPU 1.97s WALL ( 1296 calls) cdiaghg:inve : 1.47s CPU 1.42s WALL ( 1296 calls) cdiaghg:para : 2.65s CPU 2.67s WALL ( 2592 calls) Called by h_psi: h_psi:vloc : 148.03s CPU 89.95s WALL ( 1324 calls) h_psi:vnl : 86.03s CPU 71.49s WALL ( 1324 calls) add_vuspsi : 41.47s CPU 36.71s WALL ( 1324 calls) General routines calbec : 79.17s CPU 52.40s WALL ( 1632 calls) fft : 2.82s CPU 1.43s WALL ( 676 calls) ffts : 0.23s CPU 0.12s WALL ( 176 calls) fftw : 172.33s CPU 100.62s WALL ( 452944 calls) interpolate : 0.52s CPU 0.27s WALL ( 176 calls) Parallel routines fft_scatter : 71.87s CPU 46.51s WALL ( 453796 calls) PWSCF : 9m33.06s CPU 6m35.66s WALL This run was terminated on: 20:28:43 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=