Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:58 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), running on 36 processors 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 137 83 22 6803 3193 446 Max 138 84 23 6810 3208 449 Sum 4957 2997 805 245085 115189 16089 bravais-lattice index = 14 lattice parameter (alat) = 15.5695 a.u. unit-cell volume = 3503.4296 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 15.569452 celldm(2)= 1.000000 celldm(3)= 0.928268 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.928268 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.077275 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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 [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 8 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 0.3590917), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3590917), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3590917), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3590917), wk = 0.1481481 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 245085 G-vectors FFT dimensions: ( 80, 80, 75) Smooth grid: 115189 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.35 Mb ( 820, 188) NL pseudopotentials 4.25 Mb ( 410, 680) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6805) G-vector shells 0.02 Mb ( 3079) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.41 Mb ( 820, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 3.90 Mb ( 680, 2, 188) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 155.93306, renormalised to 156.00000 Starting wfc are 376 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 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 = 2.90E-04, avg # of iterations = 2.5 total cpu time spent up to now is 30.8 secs total energy = -1042.69680998 Ry Harris-Foulkes estimate = -1042.99763576 Ry estimated scf accuracy < 0.47465968 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 5.5 total cpu time spent up to now is 49.3 secs total energy = -1042.41446328 Ry Harris-Foulkes estimate = -1043.22204768 Ry estimated scf accuracy < 2.62782559 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 5.1 total cpu time spent up to now is 65.3 secs total energy = -1042.85916188 Ry Harris-Foulkes estimate = -1042.92931936 Ry estimated scf accuracy < 0.24524168 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs total energy = -1042.88255164 Ry Harris-Foulkes estimate = -1042.89665043 Ry estimated scf accuracy < 0.03712654 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 7.5 total cpu time spent up to now is 94.1 secs total energy = -1042.88979932 Ry Harris-Foulkes estimate = -1042.89245970 Ry estimated scf accuracy < 0.00756810 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 5.8 total cpu time spent up to now is 108.4 secs total energy = -1042.89112473 Ry Harris-Foulkes estimate = -1042.89137229 Ry estimated scf accuracy < 0.00061479 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 3.6 total cpu time spent up to now is 120.8 secs total energy = -1042.89119850 Ry Harris-Foulkes estimate = -1042.89128743 Ry estimated scf accuracy < 0.00023216 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 4.0 total cpu time spent up to now is 133.4 secs total energy = -1042.89120698 Ry Harris-Foulkes estimate = -1042.89132852 Ry estimated scf accuracy < 0.00064217 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.4 total cpu time spent up to now is 144.8 secs total energy = -1042.89126249 Ry Harris-Foulkes estimate = -1042.89126437 Ry estimated scf accuracy < 0.00000394 Ry iteration # 10 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 5.1 total cpu time spent up to now is 160.1 secs total energy = -1042.89126429 Ry Harris-Foulkes estimate = -1042.89126796 Ry estimated scf accuracy < 0.00001802 Ry iteration # 11 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 3.9 total cpu time spent up to now is 172.4 secs total energy = -1042.89126600 Ry Harris-Foulkes estimate = -1042.89126630 Ry estimated scf accuracy < 0.00000129 Ry iteration # 12 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.9 total cpu time spent up to now is 183.3 secs total energy = -1042.89126608 Ry Harris-Foulkes estimate = -1042.89126612 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 4.1 total cpu time spent up to now is 196.2 secs total energy = -1042.89126610 Ry Harris-Foulkes estimate = -1042.89126613 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 207.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14409 PWs) bands (ev): -33.6835 -33.6835 -33.6803 -33.6803 -33.6709 -33.6709 -33.6709 -33.6709 -33.4261 -33.4261 -33.4252 -33.4252 -33.4197 -33.4197 -33.4195 -33.4195 -33.3115 -33.3115 -33.3111 -33.3111 -33.3110 -33.3110 -33.3093 -33.3093 -14.7038 -14.7038 -14.6900 -14.6900 -14.6855 -14.6855 -14.6523 -14.6523 -14.4602 -14.4602 -14.4542 -14.4542 -14.4305 -14.4305 -14.4293 -14.4293 -14.3470 -14.3470 -14.3467 -14.3467 -14.3381 -14.3381 -14.2941 -14.2941 -13.3240 -13.3240 -13.2889 -13.2889 -13.2750 -13.2750 -13.2664 -13.2664 -13.2531 -13.2531 -13.2310 -13.2310 -13.2097 -13.2097 -13.1967 -13.1967 -13.0594 -13.0594 -13.0571 -13.0571 -13.0045 -13.0045 -12.9986 -12.9986 -12.9930 -12.9930 -12.9855 -12.9855 -12.9758 -12.9758 -12.9536 -12.9536 -12.9174 -12.9174 -12.8924 -12.8924 -12.8866 -12.8866 -12.8689 -12.8689 -12.8439 -12.8439 -12.8323 -12.8323 -12.8283 -12.8283 -12.8131 -12.8131 1.9768 1.9768 3.2512 3.2512 3.9727 3.9727 4.1485 4.1485 4.2290 4.2290 4.2300 4.2300 5.6489 5.6489 5.7261 5.7261 5.7481 5.7481 6.3298 6.3298 6.3338 6.3338 6.4594 6.4594 6.7380 6.7380 6.7518 6.7518 6.7748 6.7748 7.3472 7.3472 7.3973 7.3973 7.4124 7.4124 7.4211 7.4211 7.6407 7.6407 8.0972 8.0972 8.3142 8.3142 8.4456 8.4456 8.4824 8.4824 8.4829 8.4829 8.5096 8.5096 8.6929 8.6929 8.8421 8.8421 9.1116 9.1116 9.1897 9.1897 9.1935 9.1935 9.2544 9.2544 9.3584 9.3584 9.5538 9.5538 9.6165 9.6165 9.6748 9.6748 9.8426 9.8426 9.8663 9.8663 9.9204 9.9204 9.9284 9.9284 9.9385 9.9385 9.9725 9.9725 10.1469 10.1469 10.3112 10.3112 10.5498 10.5498 10.5698 10.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3591 ( 14429 PWs) bands (ev): -33.6803 -33.6803 -33.6780 -33.6780 -33.6741 -33.6741 -33.6733 -33.6733 -33.4258 -33.4258 -33.4253 -33.4253 -33.4196 -33.4196 -33.4194 -33.4194 -33.3113 -33.3113 -33.3111 -33.3111 -33.3110 -33.3110 -33.3099 -33.3099 -14.6901 -14.6901 -14.6883 -14.6883 -14.6860 -14.6860 -14.6643 -14.6643 -14.4552 -14.4552 -14.4522 -14.4522 -14.4272 -14.4272 -14.4270 -14.4270 -14.3467 -14.3467 -14.3423 -14.3423 -14.3349 -14.3349 -14.3081 -14.3081 -13.3062 -13.3062 -13.2753 -13.2753 -13.2717 -13.2717 -13.2604 -13.2604 -13.2561 -13.2561 -13.2379 -13.2379 -13.2334 -13.2334 -13.2244 -13.2244 -13.0551 -13.0551 -13.0548 -13.0548 -12.9998 -12.9998 -12.9934 -12.9934 -12.9676 -12.9676 -12.9671 -12.9671 -12.9631 -12.9631 -12.9498 -12.9498 -12.9137 -12.9137 -12.9001 -12.9001 -12.8819 -12.8819 -12.8702 -12.8702 -12.8560 -12.8560 -12.8470 -12.8470 -12.8454 -12.8454 -12.8415 -12.8415 2.2842 2.2842 3.0200 3.0200 3.6963 3.6963 3.8270 3.8270 4.4008 4.4008 4.4013 4.4013 5.3031 5.3031 5.3088 5.3088 6.5006 6.5006 6.5021 6.5021 6.7184 6.7184 6.7524 6.7524 6.7907 6.7907 7.2178 7.2178 7.2207 7.2207 7.2808 7.2808 7.3650 7.3650 7.4369 7.4369 7.4453 7.4453 7.6408 7.6408 7.9054 7.9054 8.2903 8.2903 8.3125 8.3125 8.3173 8.3173 8.4671 8.4671 8.7267 8.7267 8.8311 8.8311 8.8356 8.8356 9.0191 9.0191 9.0277 9.0277 9.0680 9.0680 9.0754 9.0754 9.1631 9.1631 9.2149 9.2149 9.2963 9.2963 9.3695 9.3695 9.5366 9.5366 9.5503 9.5503 9.8631 9.8631 9.9132 9.9132 9.9178 9.9178 9.9320 9.9320 10.2336 10.2336 10.2706 10.2706 10.8513 10.8513 10.8693 10.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0751 0.0751 0.0415 0.0415 0.0022 0.0022 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 14435 PWs) bands (ev): -33.6827 -33.6827 -33.6812 -33.6812 -33.6709 -33.6709 -33.6709 -33.6709 -33.4262 -33.4262 -33.4257 -33.4257 -33.4194 -33.4194 -33.4192 -33.4192 -33.3114 -33.3114 -33.3112 -33.3112 -33.3106 -33.3106 -33.3097 -33.3097 -14.7004 -14.7004 -14.6935 -14.6935 -14.6780 -14.6780 -14.6615 -14.6615 -14.4562 -14.4562 -14.4530 -14.4530 -14.4307 -14.4307 -14.4303 -14.4303 -14.3473 -14.3473 -14.3454 -14.3454 -14.3294 -14.3294 -14.3059 -14.3059 -13.3156 -13.3156 -13.2980 -13.2980 -13.2676 -13.2676 -13.2565 -13.2565 -13.2432 -13.2432 -13.2408 -13.2408 -13.2251 -13.2251 -13.2124 -13.2124 -13.0543 -13.0543 -13.0522 -13.0522 -12.9994 -12.9994 -12.9933 -12.9933 -12.9909 -12.9909 -12.9846 -12.9846 -12.9713 -12.9713 -12.9480 -12.9480 -12.9179 -12.9179 -12.8924 -12.8924 -12.8903 -12.8903 -12.8799 -12.8799 -12.8393 -12.8393 -12.8337 -12.8337 -12.8293 -12.8293 -12.8202 -12.8202 2.2307 2.2307 2.8509 2.8509 4.0798 4.0798 4.1761 4.1761 4.2727 4.2727 4.2986 4.2986 5.4652 5.4652 5.4753 5.4753 5.8022 5.8022 5.8221 5.8221 5.9305 5.9305 6.5453 6.5453 6.8356 6.8356 7.2065 7.2065 7.2836 7.2836 7.3334 7.3334 7.6589 7.6589 7.6917 7.6917 7.8323 7.8323 8.0240 8.0240 8.0716 8.0716 8.1241 8.1241 8.2268 8.2268 8.4798 8.4798 8.5237 8.5237 8.5328 8.5328 8.6686 8.6686 8.7097 8.7097 8.7278 8.7278 8.7387 8.7387 9.0775 9.0775 9.1033 9.1033 9.2874 9.2874 9.2992 9.2992 9.3822 9.3822 9.4752 9.4752 9.6906 9.6906 9.8762 9.8762 9.9526 9.9526 10.1493 10.1493 10.2638 10.2638 10.5318 10.5318 10.8073 10.8073 10.8412 10.8412 10.8685 10.8685 10.9501 10.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3591 ( 14409 PWs) bands (ev): -33.6798 -33.6798 -33.6786 -33.6786 -33.6739 -33.6739 -33.6734 -33.6734 -33.4260 -33.4260 -33.4257 -33.4257 -33.4193 -33.4193 -33.4191 -33.4191 -33.3112 -33.3112 -33.3111 -33.3111 -33.3108 -33.3108 -33.3102 -33.3102 -14.6903 -14.6903 -14.6884 -14.6884 -14.6811 -14.6811 -14.6703 -14.6703 -14.4523 -14.4523 -14.4502 -14.4502 -14.4272 -14.4272 -14.4267 -14.4267 -14.3439 -14.3439 -14.3387 -14.3387 -14.3354 -14.3354 -14.3175 -14.3175 -13.3026 -13.3026 -13.2816 -13.2816 -13.2677 -13.2677 -13.2595 -13.2595 -13.2484 -13.2484 -13.2421 -13.2421 -13.2346 -13.2346 -13.2287 -13.2287 -13.0559 -13.0559 -13.0516 -13.0516 -13.0025 -13.0025 -12.9919 -12.9919 -12.9705 -12.9705 -12.9682 -12.9682 -12.9593 -12.9593 -12.9423 -12.9423 -12.9156 -12.9156 -12.8937 -12.8937 -12.8909 -12.8909 -12.8784 -12.8784 -12.8549 -12.8549 -12.8466 -12.8466 -12.8446 -12.8446 -12.8403 -12.8403 2.5093 2.5093 2.9588 2.9588 3.5562 3.5562 3.7463 3.7463 4.4296 4.4296 4.4361 4.4361 5.1380 5.1380 5.1901 5.1901 6.1405 6.1405 6.1761 6.1761 6.7497 6.7497 6.8844 6.8844 6.9373 6.9373 7.1341 7.1341 7.1581 7.1581 7.5892 7.5892 7.6509 7.6509 7.7418 7.7418 7.9146 7.9146 7.9929 7.9929 8.1562 8.1562 8.2032 8.2032 8.2209 8.2209 8.3611 8.3611 8.3821 8.3821 8.5584 8.5584 8.6882 8.6882 8.8002 8.8002 8.8267 8.8267 8.8654 8.8654 9.0496 9.0496 9.0626 9.0626 9.1669 9.1669 9.2232 9.2232 9.2940 9.2940 9.2985 9.2985 9.4721 9.4721 9.5579 9.5579 9.6225 9.6225 9.9147 9.9147 9.9229 9.9229 10.0268 10.0268 10.3738 10.3738 10.4345 10.4345 10.7932 10.7932 10.8301 10.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0085 0.0085 0.0033 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-12.8954 -12.8926 -12.8926 -12.8908 -12.8908 -12.8367 -12.8367 -12.8338 -12.8338 -12.8256 -12.8256 -12.8188 -12.8188 2.4459 2.4459 2.8170 2.8170 3.8981 3.8981 4.1277 4.1277 4.1718 4.1718 4.2254 4.2254 5.2852 5.2852 5.3118 5.3118 5.7498 5.7498 6.1056 6.1056 6.1402 6.1402 6.2309 6.2309 7.0881 7.0881 7.3224 7.3224 7.5135 7.5135 7.5497 7.5497 7.5720 7.5720 7.7786 7.7786 7.8652 7.8652 8.0896 8.0896 8.1383 8.1383 8.1674 8.1674 8.2334 8.2334 8.3780 8.3780 8.4535 8.4535 8.5648 8.5648 8.6576 8.6576 8.6982 8.6982 8.8551 8.8551 8.9594 8.9594 9.0143 9.0143 9.0315 9.0315 9.1477 9.1477 9.1666 9.1666 9.2194 9.2194 9.2775 9.2775 9.5686 9.5686 9.8235 9.8235 9.9436 9.9436 9.9583 9.9583 10.2677 10.2677 10.6282 10.6282 10.7523 10.7523 10.7737 10.7737 10.9626 10.9626 10.9801 10.9801 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3591 ( 14397 PWs) bands (ev): -33.6795 -33.6795 -33.6789 -33.6789 -33.6737 -33.6737 -33.6735 -33.6735 -33.4262 -33.4262 -33.4260 -33.4260 -33.4190 -33.4190 -33.4189 -33.4189 -33.3115 -33.3115 -33.3112 -33.3112 -33.3104 -33.3104 -33.3102 -33.3102 -14.6903 -14.6903 -14.6890 -14.6890 -14.6785 -14.6785 -14.6732 -14.6732 -14.4489 -14.4489 -14.4470 -14.4470 -14.4279 -14.4279 -14.4270 -14.4270 -14.3416 -14.3416 -14.3400 -14.3400 -14.3343 -14.3343 -14.3242 -14.3242 -13.2989 -13.2989 -13.2862 -13.2862 -13.2704 -13.2704 -13.2653 -13.2653 -13.2442 -13.2442 -13.2384 -13.2384 -13.2335 -13.2335 -13.2264 -13.2264 -13.0547 -13.0547 -13.0507 -13.0507 -13.0014 -13.0014 -12.9943 -12.9943 -12.9710 -12.9710 -12.9689 -12.9689 -12.9515 -12.9515 -12.9409 -12.9409 -12.9163 -12.9163 -12.9015 -12.9015 -12.8927 -12.8927 -12.8870 -12.8870 -12.8511 -12.8511 -12.8476 -12.8476 -12.8416 -12.8416 -12.8386 -12.8386 2.6932 2.6932 2.9584 2.9584 3.6745 3.6745 3.7827 3.7827 4.0974 4.0974 4.3132 4.3132 4.8843 4.8843 4.9905 4.9905 6.1715 6.1715 6.4841 6.4841 6.6719 6.6719 6.8176 6.8176 7.1092 7.1092 7.1907 7.1907 7.4145 7.4145 7.6659 7.6659 7.7231 7.7231 7.7629 7.7629 7.8612 7.8612 8.1025 8.1025 8.1649 8.1649 8.1713 8.1713 8.2962 8.2962 8.4124 8.4124 8.5473 8.5473 8.6288 8.6288 8.6465 8.6465 8.7062 8.7062 8.7694 8.7694 8.9162 8.9162 8.9758 8.9758 9.0250 9.0250 9.1250 9.1250 9.2180 9.2180 9.2647 9.2647 9.2982 9.2982 9.3211 9.3211 9.4871 9.4871 9.5325 9.5325 9.5758 9.5758 9.9659 9.9659 10.0299 10.0299 10.0884 10.0884 10.2405 10.2405 11.0141 11.0141 11.0829 11.0830 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 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0.0000 0.0000 k =-0.3333 0.3333 0.0000 ( 14422 PWs) bands (ev): -33.6823 -33.6823 -33.6816 -33.6816 -33.6709 -33.6709 -33.6709 -33.6709 -33.4263 -33.4263 -33.4261 -33.4261 -33.4192 -33.4192 -33.4190 -33.4190 -33.3114 -33.3114 -33.3112 -33.3112 -33.3104 -33.3104 -33.3099 -33.3099 -14.6987 -14.6987 -14.6952 -14.6952 -14.6745 -14.6745 -14.6664 -14.6664 -14.4522 -14.4522 -14.4502 -14.4502 -14.4322 -14.4322 -14.4312 -14.4312 -14.3443 -14.3443 -14.3387 -14.3387 -14.3321 -14.3321 -14.3156 -14.3156 -13.3108 -13.3108 -13.3020 -13.3020 -13.2725 -13.2725 -13.2636 -13.2636 -13.2447 -13.2447 -13.2326 -13.2326 -13.2218 -13.2218 -13.2071 -13.2071 -13.0532 -13.0532 -13.0513 -13.0513 -13.0015 -13.0015 -12.9968 -12.9968 -12.9880 -12.9880 -12.9792 -12.9792 -12.9715 -12.9715 -12.9543 -12.9543 -12.9122 -12.9122 -12.8955 -12.8955 -12.8926 -12.8926 -12.8907 -12.8907 -12.8366 -12.8366 -12.8338 -12.8338 -12.8257 -12.8257 -12.8187 -12.8187 2.4459 2.4459 2.8170 2.8170 3.8980 3.8980 4.1277 4.1277 4.1718 4.1718 4.2254 4.2254 5.2851 5.2851 5.3119 5.3119 5.7498 5.7498 6.1056 6.1056 6.1402 6.1402 6.2309 6.2309 7.0881 7.0881 7.3223 7.3223 7.5135 7.5135 7.5498 7.5498 7.5720 7.5720 7.7785 7.7785 7.8652 7.8652 8.0896 8.0896 8.1384 8.1384 8.1675 8.1675 8.2333 8.2333 8.3780 8.3780 8.4535 8.4535 8.5648 8.5648 8.6576 8.6576 8.6982 8.6982 8.8552 8.8552 8.9594 8.9594 9.0143 9.0143 9.0315 9.0315 9.1477 9.1477 9.1666 9.1666 9.2194 9.2194 9.2775 9.2775 9.5686 9.5686 9.8235 9.8235 9.9436 9.9436 9.9584 9.9584 10.2677 10.2677 10.6282 10.6282 10.7523 10.7523 10.7737 10.7737 10.9626 10.9626 10.9801 10.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8672 0.8672 0.1039 0.1039 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.3591 ( 14397 PWs) bands (ev): -33.6794 -33.6794 -33.6789 -33.6789 -33.6737 -33.6737 -33.6735 -33.6735 -33.4262 -33.4262 -33.4260 -33.4260 -33.4191 -33.4191 -33.4189 -33.4189 -33.3114 -33.3114 -33.3113 -33.3113 -33.3105 -33.3105 -33.3101 -33.3101 -14.6903 -14.6903 -14.6890 -14.6890 -14.6785 -14.6785 -14.6732 -14.6732 -14.4488 -14.4488 -14.4471 -14.4471 -14.4281 -14.4281 -14.4269 -14.4269 -14.3415 -14.3415 -14.3400 -14.3400 -14.3345 -14.3345 -14.3242 -14.3242 -13.2989 -13.2989 -13.2862 -13.2862 -13.2704 -13.2704 -13.2653 -13.2653 -13.2442 -13.2442 -13.2384 -13.2384 -13.2335 -13.2335 -13.2264 -13.2264 -13.0547 -13.0547 -13.0506 -13.0506 -13.0014 -13.0014 -12.9943 -12.9943 -12.9710 -12.9710 -12.9689 -12.9689 -12.9515 -12.9515 -12.9409 -12.9409 -12.9163 -12.9163 -12.9015 -12.9015 -12.8927 -12.8927 -12.8870 -12.8870 -12.8511 -12.8511 -12.8476 -12.8476 -12.8415 -12.8415 -12.8386 -12.8386 2.6932 2.6932 2.9584 2.9584 3.6745 3.6745 3.7827 3.7827 4.0974 4.0974 4.3132 4.3132 4.8842 4.8842 4.9906 4.9906 6.1715 6.1715 6.4841 6.4841 6.6719 6.6719 6.8175 6.8175 7.1092 7.1092 7.1907 7.1907 7.4145 7.4145 7.6658 7.6658 7.7230 7.7230 7.7629 7.7629 7.8612 7.8612 8.1025 8.1025 8.1649 8.1649 8.1714 8.1714 8.2962 8.2962 8.4124 8.4124 8.5473 8.5473 8.6288 8.6288 8.6465 8.6465 8.7062 8.7062 8.7695 8.7695 8.9162 8.9162 8.9758 8.9758 9.0250 9.0250 9.1250 9.1250 9.2180 9.2180 9.2647 9.2647 9.2982 9.2982 9.3211 9.3211 9.4871 9.4871 9.5324 9.5324 9.5758 9.5758 9.9659 9.9659 10.0299 10.0299 10.0884 10.0884 10.2405 10.2405 11.0141 11.0141 11.0829 11.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.6626 0.6626 0.0500 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.9849 ev ! total energy = -1042.89126611 Ry Harris-Foulkes estimate = -1042.89126612 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -267.23875260 Ry hartree contribution = 176.50228477 Ry xc contribution = -234.97003923 Ry ewald contribution = -717.18386760 Ry smearing contrib. (-TS) = -0.00089145 Ry convergence has been achieved in 14 iterations Writing output data file Y3Al2.save init_run : 7.25s CPU 7.65s WALL ( 1 calls) electrons : 190.22s CPU 197.67s WALL ( 1 calls) Called by init_run: wfcinit : 6.52s CPU 6.76s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 162.97s CPU 167.08s WALL ( 15 calls) sum_band : 22.24s CPU 23.93s WALL ( 15 calls) v_of_rho : 0.21s CPU 0.20s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.20s CPU 0.19s WALL ( 15 calls) newd : 4.82s CPU 6.52s WALL ( 15 calls) mix_rho : 0.16s CPU 0.17s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.68s WALL ( 248 calls) cegterg : 152.86s CPU 156.80s WALL ( 120 calls) Called by sum_band: sum_band:bec : 3.12s CPU 3.07s WALL ( 120 calls) addusdens : 2.41s CPU 4.04s WALL ( 15 calls) Called by *egterg: h_psi : 82.46s CPU 83.24s WALL ( 619 calls) s_psi : 18.29s CPU 18.27s WALL ( 619 calls) g_psi : 0.21s CPU 0.19s WALL ( 491 calls) cdiaghg : 37.06s CPU 37.58s WALL ( 603 calls) cegterg:over : 7.47s CPU 7.50s WALL ( 491 calls) cegterg:upda : 6.40s CPU 6.34s WALL ( 491 calls) cegterg:last : 2.56s CPU 2.49s WALL ( 120 calls) cdiaghg:chol : 2.47s CPU 2.49s WALL ( 603 calls) cdiaghg:inve : 2.01s CPU 1.94s WALL ( 603 calls) cdiaghg:para : 3.37s CPU 3.53s WALL ( 1206 calls) Called by h_psi: h_psi:vloc : 53.39s CPU 53.92s WALL ( 619 calls) h_psi:vnl : 28.53s CPU 28.78s WALL ( 619 calls) add_vuspsi : 15.07s CPU 15.34s WALL ( 619 calls) General routines calbec : 18.35s CPU 18.36s WALL ( 739 calls) fft : 0.39s CPU 0.43s WALL ( 459 calls) ffts : 0.06s CPU 0.05s WALL ( 120 calls) fftw : 58.80s CPU 59.16s WALL ( 284404 calls) interpolate : 0.17s CPU 0.16s WALL ( 120 calls) Parallel routines fft_scatter : 18.60s CPU 18.83s WALL ( 284983 calls) PWSCF : 3m22.33s CPU 3m31.88s WALL This run was terminated on: 19:18:30 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=