Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:56:54 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 86 86 23 4448 4448 631 Max 87 87 24 4457 4457 636 Sum 3125 3125 853 160337 160337 22821 bravais-lattice index = 14 lattice parameter (alat) = 9.7699 a.u. unit-cell volume = 1135.4639 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.769883 celldm(2)= 1.000000 celldm(3)= 1.217602 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 1.217602 ) 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 0.821287 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6088008 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3044004 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044004 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6088008 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044004 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3044004 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2053217), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4106434), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2053217), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.4106434), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2053217), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.4106434), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2053217), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.4106434), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2053217), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.4106434), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2053217), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.4106434), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 160337 G-vectors FFT dimensions: ( 64, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 1140, 86) NL pseudopotentials 2.64 Mb ( 570, 304) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4457) G-vector shells 0.02 Mb ( 2195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 1140, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.80 Mb ( 304, 2, 86) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.97250, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 17.4 secs total energy = -338.90082665 Ry Harris-Foulkes estimate = -341.77561681 Ry estimated scf accuracy < 3.99794831 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -340.08589100 Ry Harris-Foulkes estimate = -342.12239374 Ry estimated scf accuracy < 4.33125003 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 1.3 total cpu time spent up to now is 38.5 secs total energy = -339.99334818 Ry Harris-Foulkes estimate = -340.41857268 Ry estimated scf accuracy < 0.68630773 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-04, avg # of iterations = 3.6 total cpu time spent up to now is 51.7 secs total energy = -340.80956448 Ry Harris-Foulkes estimate = -341.38592289 Ry estimated scf accuracy < 1.59802225 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-04, avg # of iterations = 1.6 total cpu time spent up to now is 60.6 secs total energy = -340.76859398 Ry Harris-Foulkes estimate = -340.87525619 Ry estimated scf accuracy < 0.48173674 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 3.0 total cpu time spent up to now is 72.2 secs total energy = -340.92367849 Ry Harris-Foulkes estimate = -340.92299231 Ry estimated scf accuracy < 0.00629598 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 11.6 total cpu time spent up to now is 86.6 secs total energy = -340.92288711 Ry Harris-Foulkes estimate = -340.92396054 Ry estimated scf accuracy < 0.00808062 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 95.2 secs total energy = -340.92190491 Ry Harris-Foulkes estimate = -340.92293892 Ry estimated scf accuracy < 0.00574711 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 103.8 secs total energy = -340.92185174 Ry Harris-Foulkes estimate = -340.92205691 Ry estimated scf accuracy < 0.00283166 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 112.4 secs total energy = -340.92184275 Ry Harris-Foulkes estimate = -340.92189923 Ry estimated scf accuracy < 0.00238429 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.7 total cpu time spent up to now is 121.2 secs total energy = -340.92209941 Ry Harris-Foulkes estimate = -340.92187817 Ry estimated scf accuracy < 0.00191528 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 129.8 secs total energy = -340.92218046 Ry Harris-Foulkes estimate = -340.92212787 Ry estimated scf accuracy < 0.00241907 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 139.4 secs total energy = -340.92175960 Ry Harris-Foulkes estimate = -340.92220018 Ry estimated scf accuracy < 0.00226883 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 148.0 secs total energy = -340.92127975 Ry Harris-Foulkes estimate = -340.92180553 Ry estimated scf accuracy < 0.00121181 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 3.9 total cpu time spent up to now is 158.1 secs total energy = -340.92150250 Ry Harris-Foulkes estimate = -340.92150936 Ry estimated scf accuracy < 0.00003157 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 4.7 total cpu time spent up to now is 172.1 secs total energy = -340.92160770 Ry Harris-Foulkes estimate = -340.92162477 Ry estimated scf accuracy < 0.00003146 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 3.6 total cpu time spent up to now is 181.7 secs total energy = -340.92162009 Ry Harris-Foulkes estimate = -340.92161331 Ry estimated scf accuracy < 0.00000231 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 196.4 secs total energy = -340.92160245 Ry Harris-Foulkes estimate = -340.92164643 Ry estimated scf accuracy < 0.00010534 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 211.2 secs total energy = -340.92161523 Ry Harris-Foulkes estimate = -340.92161658 Ry estimated scf accuracy < 0.00000280 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.2 total cpu time spent up to now is 220.6 secs total energy = -340.92161587 Ry Harris-Foulkes estimate = -340.92161559 Ry estimated scf accuracy < 0.00000036 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 233.1 secs total energy = -340.92161517 Ry Harris-Foulkes estimate = -340.92161609 Ry estimated scf accuracy < 0.00000117 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 247.9 secs total energy = -340.92161555 Ry Harris-Foulkes estimate = -340.92161726 Ry estimated scf accuracy < 0.00000533 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 3.9 total cpu time spent up to now is 260.9 secs total energy = -340.92161559 Ry Harris-Foulkes estimate = -340.92161595 Ry estimated scf accuracy < 0.00000069 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 4.9 total cpu time spent up to now is 273.0 secs total energy = -340.92161577 Ry Harris-Foulkes estimate = -340.92161575 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 4.0 total cpu time spent up to now is 286.7 secs total energy = -340.92161578 Ry Harris-Foulkes estimate = -340.92161580 Ry estimated scf accuracy < 0.00000014 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 295.3 secs total energy = -340.92161572 Ry Harris-Foulkes estimate = -340.92161578 Ry estimated scf accuracy < 0.00000010 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 4.0 total cpu time spent up to now is 310.1 secs total energy = -340.92161576 Ry Harris-Foulkes estimate = -340.92161577 Ry estimated scf accuracy < 0.00000003 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 318.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20039 PWs) bands (ev): -38.9738 -38.9738 -38.9662 -38.9662 -38.9662 -38.9662 -38.9588 -38.9588 -14.0254 -14.0254 -13.3271 -13.3271 -13.3271 -13.3271 -12.8430 -12.8430 -12.8412 -12.8412 -12.8306 -12.8306 -12.7528 -12.7528 -12.7283 -12.7283 -2.1051 -2.1051 -0.6298 -0.6298 -0.6267 -0.6267 -0.6132 -0.6132 -0.5161 -0.5161 -0.5158 -0.5158 0.4513 0.4513 0.6667 0.6667 0.9281 0.9281 0.9963 0.9963 1.0041 1.0041 1.4075 1.4075 1.8075 1.8075 1.9318 1.9318 1.9517 1.9517 1.9532 1.9532 1.9811 1.9811 2.2222 2.2222 2.4097 2.4097 2.5094 2.5094 2.5123 2.5123 2.6416 2.6416 2.6612 2.6612 3.2402 3.2402 7.9944 7.9944 11.9152 11.9152 11.9156 11.9156 12.3092 12.3092 12.3303 12.3303 12.3334 12.3334 12.3919 12.3919 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 0.0000 0.0000 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 0.2053 ( 20026 PWs) bands (ev): -38.9732 -38.9732 -38.9690 -38.9690 -38.9633 -38.9633 -38.9594 -38.9594 -13.9699 -13.9699 -13.5842 -13.5841 -13.0876 -13.0875 -12.8434 -12.8417 -12.8318 -12.8311 -12.8258 -12.8242 -12.7722 -12.7722 -12.7653 -12.7646 -1.9669 -1.9666 -1.1214 -1.1196 -0.5496 -0.5490 -0.5432 -0.5432 -0.3586 -0.3562 -0.0963 -0.0953 0.2659 0.2672 0.4719 0.4725 0.8808 0.8881 1.0696 1.0749 1.0865 1.0961 1.4168 1.4233 1.5369 1.5456 1.6985 1.6997 2.0798 2.0826 2.1319 2.1355 2.2228 2.2316 2.2349 2.2384 2.2937 2.2977 2.3019 2.3090 2.5453 2.5507 2.5992 2.6201 2.6671 2.6838 3.1632 3.1654 8.4261 8.4262 10.7139 10.7142 12.1332 12.1370 12.3258 12.3273 12.5071 12.5080 12.6460 12.6471 13.0496 13.0500 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 0.0000 0.0000 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 0.0000-0.4106 ( 20054 PWs) bands (ev): -38.9715 -38.9715 -38.9715 -38.9715 -38.9609 -38.9609 -38.9609 -38.9609 -13.8131 -13.8131 -13.8131 -13.8131 -12.8968 -12.8968 -12.8968 -12.8968 -12.8362 -12.8362 -12.8350 -12.8350 -12.7950 -12.7950 -12.7939 -12.7939 -1.6019 -1.6019 -1.6011 -1.6011 -0.3808 -0.3808 -0.3801 -0.3801 -0.2504 -0.2504 -0.2496 -0.2496 0.3255 0.3255 0.3273 0.3273 1.0993 1.0993 1.1064 1.1064 1.1094 1.1094 1.1172 1.1172 1.5979 1.5979 1.6001 1.6001 1.9327 1.9327 1.9356 1.9356 2.2619 2.2619 2.2691 2.2691 2.4531 2.4531 2.4544 2.4544 2.4576 2.4576 2.4742 2.4742 2.9303 2.9303 2.9354 2.9354 9.4560 9.4560 9.4560 9.4560 12.1972 12.1972 12.1997 12.1997 12.8224 12.8224 12.8226 12.8226 13.0275 13.0275 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 0.0000 0.0000 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 0.2000-0.0000 ( 20051 PWs) bands (ev): -38.9731 -38.9731 -38.9669 -38.9669 -38.9654 -38.9654 -38.9595 -38.9595 -13.9608 -13.9608 -13.3868 -13.3868 -13.2818 -13.2818 -12.9194 -12.9187 -12.8389 -12.8384 -12.8094 -12.8094 -12.7607 -12.7599 -12.7403 -12.7397 -2.0191 -2.0188 -0.8705 -0.8696 -0.6983 -0.6979 -0.5461 -0.5457 -0.4382 -0.4373 -0.2543 -0.2533 0.4007 0.4093 0.5433 0.5507 0.7666 0.7754 1.0600 1.0695 1.1418 1.1428 1.5147 1.5156 1.7284 1.7304 1.7646 1.7651 2.0526 2.0542 2.0965 2.0980 2.1830 2.1843 2.2450 2.2453 2.3035 2.3069 2.3996 2.4007 2.4909 2.4959 2.5834 2.5860 2.6275 2.6291 3.1397 3.1415 8.4361 8.4361 11.5391 11.5397 11.7971 11.7987 11.9253 11.9304 11.9996 12.0039 12.3630 12.3660 12.8500 12.8504 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 0.0000 0.0000 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 0.2000 0.2053 ( 20034 PWs) bands (ev): -38.9726 -38.9726 -38.9688 -38.9688 -38.9635 -38.9635 -38.9600 -38.9600 -13.9097 -13.9097 -13.5636 -13.5636 -13.1331 -13.1330 -12.9262 -12.9258 -12.8377 -12.8376 -12.8104 -12.8090 -12.7678 -12.7666 -12.7527 -12.7522 -1.8866 -1.8862 -1.1225 -1.1208 -0.6443 -0.6434 -0.5199 -0.5192 -0.2065 -0.2051 -0.1166 -0.1151 0.3043 0.3100 0.4449 0.4513 0.7159 0.7220 1.0542 1.0621 1.2110 1.2146 1.4241 1.4288 1.5841 1.5878 1.6748 1.6808 1.9710 1.9749 2.1431 2.1504 2.1775 2.1851 2.2775 2.2821 2.3207 2.3316 2.3387 2.3447 2.5197 2.5300 2.5646 2.5787 2.6913 2.7020 3.1147 3.1181 8.7959 8.7960 10.7292 10.7294 11.9893 11.9934 12.0509 12.0538 12.3812 12.3826 12.5098 12.5110 12.7689 12.7714 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 0.0000 0.0000 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 0.2000-0.4106 ( 20056 PWs) bands (ev): -38.9710 -38.9710 -38.9710 -38.9710 -38.9614 -38.9614 -38.9614 -38.9614 -13.7668 -13.7668 -13.7667 -13.7667 -12.9954 -12.9954 -12.9947 -12.9947 -12.8183 -12.8183 -12.8169 -12.8169 -12.7721 -12.7721 -12.7711 -12.7711 -1.5430 -1.5430 -1.5422 -1.5422 -0.4653 -0.4653 -0.4648 -0.4648 -0.1309 -0.1309 -0.1279 -0.1279 0.3446 0.3446 0.3488 0.3488 0.9056 0.9056 0.9104 0.9104 1.2015 1.2015 1.2087 1.2087 1.6086 1.6086 1.6125 1.6125 1.9089 1.9089 1.9142 1.9142 2.2939 2.2939 2.3091 2.3091 2.3941 2.3941 2.3997 2.3997 2.4589 2.4589 2.4712 2.4712 2.9683 2.9683 2.9744 2.9744 9.6696 9.6696 9.6697 9.6697 12.2400 12.2400 12.2434 12.2434 12.4499 12.4499 12.4513 12.4513 12.8789 12.8790 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 0.0000 0.0000 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 0.4000-0.0000 ( 20012 PWs) bands (ev): -38.9712 -38.9712 -38.9688 -38.9688 -38.9636 -38.9636 -38.9613 -38.9613 -13.7865 -13.7865 -13.5630 -13.5630 -13.1655 -13.1654 -13.0299 -13.0296 -12.8316 -12.8305 -12.8225 -12.8215 -12.7713 -12.7698 -12.7636 -12.7623 -1.7688 -1.7681 -1.3566 -1.3559 -0.6266 -0.6257 -0.5717 -0.5716 -0.0899 -0.0865 0.1544 0.1579 0.2357 0.2398 0.3713 0.3782 0.7053 0.7104 1.1616 1.1621 1.2660 1.2713 1.4142 1.4145 1.6229 1.6265 1.6848 1.6888 1.8466 1.8514 1.9943 1.9953 2.1744 2.1781 2.3039 2.3047 2.4428 2.4475 2.4634 2.4699 2.5489 2.5551 2.5993 2.6063 2.6984 2.7088 2.9374 2.9440 9.4350 9.4352 10.5592 10.5594 11.7845 11.7891 11.8217 11.8292 11.8993 11.9005 12.2695 12.2728 12.4386 12.4395 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 0.0000 0.0000 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 0.4000 0.2053 ( 20045 PWs) bands (ev): -38.9709 -38.9709 -38.9692 -38.9692 -38.9632 -38.9632 -38.9616 -38.9616 -13.7531 -13.7531 -13.5911 -13.5911 -13.1696 -13.1695 -13.0650 -13.0648 -12.8238 -12.8235 -12.8094 -12.8085 -12.7678 -12.7663 -12.7562 -12.7553 -1.6689 -1.6684 -1.3534 -1.3527 -0.5523 -0.5519 -0.4995 -0.4992 -0.0867 -0.0831 0.1168 0.1198 0.1966 0.2018 0.3938 0.3990 0.5976 0.6004 1.0062 1.0068 1.3086 1.3151 1.4152 1.4194 1.5722 1.5742 1.6905 1.6954 1.7960 1.8016 2.0050 2.0082 2.1501 2.1519 2.1848 2.1889 2.3897 2.3971 2.4481 2.4526 2.5326 2.5384 2.6339 2.6365 2.8214 2.8240 2.9966 3.0019 9.6744 9.6745 10.5792 10.5795 11.4436 11.4446 11.8056 11.8097 12.0913 12.0961 12.2801 12.2813 12.7857 12.7883 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 0.0000 0.0000 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 0.4000-0.4106 ( 20054 PWs) bands (ev): -38.9701 -38.9701 -38.9701 -38.9701 -38.9623 -38.9623 -38.9623 -38.9623 -13.6708 -13.6708 -13.6707 -13.6707 -13.1347 -13.1347 -13.1344 -13.1344 -12.8079 -12.8079 -12.8074 -12.8074 -12.7558 -12.7558 -12.7554 -12.7554 -1.4594 -1.4594 -1.4590 -1.4590 -0.4463 -0.4463 -0.4458 -0.4458 -0.0090 -0.0090 -0.0057 -0.0057 0.2668 0.2668 0.2702 0.2702 0.6853 0.6853 0.6876 0.6876 1.4214 1.4214 1.4295 1.4295 1.5724 1.5724 1.5771 1.5771 1.8226 1.8226 1.8273 1.8273 2.2217 2.2217 2.2298 2.2298 2.3182 2.3182 2.3265 2.3265 2.6029 2.6029 2.6076 2.6076 2.9860 2.9860 2.9899 2.9899 10.2081 10.2081 10.2084 10.2084 11.5563 11.5563 11.5570 11.5570 12.3436 12.3436 12.3449 12.3449 12.7936 12.7940 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 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 20058 PWs) bands (ev): -38.9724 -38.9724 -38.9662 -38.9662 -38.9661 -38.9661 -38.9602 -38.9602 -13.8976 -13.8976 -13.3564 -13.3555 -13.3219 -13.3210 -12.9572 -12.9565 -12.8531 -12.8522 -12.8170 -12.8167 -12.7674 -12.7665 -12.7503 -12.7496 -1.9382 -1.9377 -0.9292 -0.9283 -0.8118 -0.8117 -0.6707 -0.6700 -0.2083 -0.2081 -0.1286 -0.1276 0.3549 0.3627 0.5761 0.5826 0.9029 0.9100 0.9470 0.9508 1.0733 1.0858 1.6032 1.6072 1.7713 1.7761 1.7882 1.7900 1.9840 1.9877 2.0904 2.0951 2.1293 2.1323 2.1904 2.1918 2.3927 2.3966 2.4015 2.4019 2.5077 2.5089 2.5148 2.5175 2.6317 2.6317 3.0654 3.0675 8.8034 8.8035 11.3836 11.3875 11.4090 11.4116 11.6949 11.6955 12.0317 12.0323 12.3041 12.3060 12.3501 12.3502 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 0.0000 0.0000 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 = 0.2000 0.2000 0.2053 ( 20036 PWs) bands (ev): -38.9719 -38.9719 -38.9685 -38.9685 -38.9639 -38.9639 -38.9607 -38.9607 -13.8504 -13.8504 -13.5347 -13.5346 -13.1704 -13.1703 -12.9730 -12.9726 -12.8545 -12.8541 -12.8159 -12.8145 -12.7705 -12.7694 -12.7537 -12.7531 -1.8121 -1.8116 -1.1331 -1.1317 -0.7037 -0.7030 -0.6003 -0.5996 -0.0944 -0.0938 -0.0467 -0.0448 0.3676 0.3698 0.4664 0.4702 0.7610 0.7634 0.9891 0.9925 1.1907 1.1959 1.4030 1.4060 1.6199 1.6219 1.6435 1.6478 1.9059 1.9125 2.1550 2.1620 2.1702 2.1726 2.2430 2.2533 2.2851 2.2908 2.4056 2.4072 2.4963 2.5051 2.5810 2.5910 2.7255 2.7332 3.0792 3.0828 9.1062 9.1063 10.7003 10.7009 11.7542 11.7556 11.8957 11.8983 12.2826 12.2845 12.3496 12.3517 12.4564 12.4576 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 0.0000 0.0000 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 = 0.2000 0.2000-0.4106 ( 20032 PWs) bands (ev): -38.9705 -38.9705 -38.9705 -38.9705 -38.9619 -38.9619 -38.9619 -38.9619 -13.7193 -13.7193 -13.7192 -13.7192 -13.0457 -13.0457 -13.0451 -13.0451 -12.8347 -12.8347 -12.8341 -12.8341 -12.7631 -12.7631 -12.7627 -12.7627 -1.4930 -1.4930 -1.4922 -1.4922 -0.5543 -0.5543 -0.5536 -0.5536 -0.0278 -0.0278 -0.0256 -0.0256 0.4331 0.4331 0.4350 0.4350 0.8276 0.8276 0.8306 0.8306 1.1853 1.1853 1.1919 1.1919 1.5786 1.5786 1.5828 1.5828 1.9051 1.9051 1.9102 1.9102 2.2461 2.2461 2.2611 2.2611 2.3775 2.3775 2.3893 2.3893 2.5114 2.5114 2.5221 2.5221 2.9857 2.9857 2.9925 2.9925 9.8381 9.8381 9.8383 9.8383 12.1651 12.1651 12.1687 12.1687 12.2940 12.2940 12.2960 12.2960 12.4885 12.4893 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 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 20051 PWs) bands (ev): -38.9704 -38.9704 -38.9681 -38.9681 -38.9643 -38.9643 -38.9620 -38.9620 -13.7277 -13.7277 -13.5115 -13.5114 -13.2113 -13.2111 -13.0653 -13.0651 -12.8516 -12.8506 -12.8402 -12.8393 -12.7772 -12.7761 -12.7702 -12.7692 -1.7046 -1.7040 -1.3235 -1.3227 -0.8136 -0.8128 -0.7539 -0.7532 0.1539 0.1577 0.2179 0.2219 0.4152 0.4245 0.4841 0.4929 0.7830 0.7870 1.0081 1.0158 1.1539 1.1584 1.3467 1.3471 1.6361 1.6430 1.7437 1.7498 1.9488 1.9523 2.0762 2.0810 2.1278 2.1294 2.1990 2.2023 2.3047 2.3114 2.4260 2.4305 2.6104 2.6130 2.6517 2.6524 2.7035 2.7129 2.9030 2.9080 9.6640 9.6640 10.6251 10.6252 11.3943 11.3959 11.5622 11.5627 11.7357 11.7364 11.7504 11.7519 12.0491 12.0505 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 0.0000 0.0000 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 = 0.2000 0.4000 0.2053 ( 20044 PWs) bands (ev): -38.9702 -38.9702 -38.9686 -38.9686 -38.9638 -38.9638 -38.9623 -38.9623 -13.6965 -13.6965 -13.5407 -13.5406 -13.2043 -13.2041 -13.0962 -13.0960 -12.8487 -12.8482 -12.8278 -12.8269 -12.7753 -12.7742 -12.7686 -12.7678 -1.6091 -1.6086 -1.3205 -1.3198 -0.7206 -0.7201 -0.7025 -0.7017 0.1237 0.1266 0.1997 0.2005 0.4328 0.4381 0.4981 0.4993 0.6624 0.6632 0.9360 0.9399 1.1668 1.1685 1.3447 1.3466 1.5650 1.5699 1.7368 1.7412 1.8087 1.8139 2.0101 2.0125 2.1127 2.1138 2.1532 2.1606 2.3202 2.3227 2.3567 2.3624 2.6313 2.6347 2.6813 2.6844 2.8306 2.8324 2.9773 2.9814 9.8644 9.8645 10.6055 10.6063 11.2998 11.3004 11.5731 11.5758 11.8620 11.8652 12.0154 12.0171 12.1775 12.1789 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 0.0000 0.0000 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 = 0.2000 0.4000-0.4106 ( 20044 PWs) bands (ev): -38.9695 -38.9695 -38.9695 -38.9695 -38.9630 -38.9630 -38.9630 -38.9630 -13.6187 -13.6187 -13.6186 -13.6186 -13.1607 -13.1607 -13.1604 -13.1604 -12.8317 -12.8317 -12.8314 -12.8314 -12.7692 -12.7692 -12.7690 -12.7690 -1.4144 -1.4144 -1.4140 -1.4140 -0.6306 -0.6306 -0.6298 -0.6298 0.1413 0.1413 0.1435 0.1435 0.4483 0.4483 0.4510 0.4510 0.6896 0.6896 0.6919 0.6919 1.3200 1.3200 1.3258 1.3258 1.5375 1.5375 1.5419 1.5419 1.8285 1.8285 1.8325 1.8325 2.1334 2.1334 2.1397 2.1397 2.3220 2.3220 2.3288 2.3288 2.6752 2.6752 2.6792 2.6792 2.9830 2.9830 2.9874 2.9874 10.2913 10.2913 10.2916 10.2916 11.4778 11.4778 11.4785 11.4785 12.1030 12.1030 12.1053 12.1053 12.3160 12.3166 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 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 20068 PWs) bands (ev): -38.9685 -38.9685 -38.9663 -38.9663 -38.9661 -38.9661 -38.9639 -38.9639 -13.5721 -13.5720 -13.4125 -13.4121 -13.3192 -13.3186 -13.1855 -13.1855 -12.8678 -12.8671 -12.8639 -12.8634 -12.7857 -12.7852 -12.7827 -12.7822 -1.5273 -1.5266 -1.3009 -1.3003 -1.0818 -1.0817 -0.9802 -0.9797 0.5051 0.5096 0.5227 0.5271 0.6136 0.6170 0.6551 0.6568 0.9010 0.9053 0.9591 0.9620 1.0335 1.0383 1.0657 1.0777 1.5931 1.5957 1.6331 1.6407 1.8863 1.8920 1.9242 1.9306 2.1600 2.1603 2.2350 2.2404 2.3179 2.3180 2.4252 2.4263 2.6353 2.6379 2.6735 2.6802 2.7667 2.7682 2.8450 2.8463 10.2474 10.2475 10.8432 10.8450 10.9221 10.9243 11.2078 11.2080 11.2636 11.2637 11.2734 11.2735 11.6487 11.6487 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 0.0000 0.0000 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 = 0.4000 0.4000 0.2053 ( 20034 PWs) bands (ev): -38.9684 -38.9684 -38.9671 -38.9671 -38.9653 -38.9653 -38.9641 -38.9641 -13.5494 -13.5493 -13.4359 -13.4356 -13.3013 -13.3008 -13.2065 -13.2063 -12.8639 -12.8633 -12.8514 -12.8507 -12.7944 -12.7937 -12.7908 -12.7904 -1.4397 -1.4390 -1.2638 -1.2634 -1.0068 -1.0068 -0.9335 -0.9327 0.3828 0.3847 0.4731 0.4769 0.6007 0.6038 0.7264 0.7275 0.8276 0.8347 0.8746 0.8770 1.0288 1.0385 1.2526 1.2569 1.4744 1.4758 1.6268 1.6347 1.7978 1.8049 1.8302 1.8347 2.0609 2.0648 2.1329 2.1339 2.2847 2.2877 2.3114 2.3130 2.7502 2.7544 2.7632 2.7647 2.8568 2.8593 2.9290 2.9311 10.3747 10.3754 10.7390 10.7409 11.1126 11.1135 11.2279 11.2301 11.3948 11.3991 11.5354 11.5390 11.6981 11.6991 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 0.0000 0.0000 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 = 0.4000 0.4000-0.4106 ( 20058 PWs) bands (ev): -38.9678 -38.9678 -38.9678 -38.9678 -38.9646 -38.9646 -38.9646 -38.9646 -13.4932 -13.4932 -13.4931 -13.4931 -13.2552 -13.2552 -13.2549 -13.2549 -12.8468 -12.8468 -12.8466 -12.8466 -12.8031 -12.8031 -12.8030 -12.8030 -1.2850 -1.2850 -1.2846 -1.2846 -0.9037 -0.9037 -0.9030 -0.9030 0.3613 0.3613 0.3632 0.3632 0.5731 0.5731 0.5749 0.5749 0.8924 0.8924 0.8947 0.8947 1.2015 1.2015 1.2064 1.2064 1.4696 1.4696 1.4759 1.4759 1.7388 1.7388 1.7414 1.7414 2.0340 2.0340 2.0350 2.0350 2.2430 2.2430 2.2467 2.2467 2.8279 2.8279 2.8301 2.8301 2.9604 2.9604 2.9639 2.9639 10.5989 10.5989 10.5993 10.5993 11.2831 11.2831 11.2836 11.2836 11.6387 11.6387 11.6408 11.6408 11.7735 11.7744 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 0.0000 0.0000 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 6.5674 ev ! total energy = -340.92161575 Ry Harris-Foulkes estimate = -340.92161576 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.09910168 Ry hartree contribution = 101.81180991 Ry xc contribution = -86.35644810 Ry ewald contribution = -222.27787588 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file LiAlO2.save init_run : 10.66s CPU 5.75s WALL ( 1 calls) electrons : 495.18s CPU 311.11s WALL ( 1 calls) Called by init_run: wfcinit : 9.33s CPU 4.93s WALL ( 1 calls) potinit : 0.26s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 406.60s CPU 263.36s WALL ( 28 calls) sum_band : 77.47s CPU 41.37s WALL ( 28 calls) v_of_rho : 0.45s CPU 0.24s WALL ( 29 calls) v_h : 0.02s CPU 0.01s WALL ( 29 calls) v_xc : 0.43s CPU 0.22s WALL ( 29 calls) newd : 10.08s CPU 5.84s WALL ( 29 calls) mix_rho : 0.70s CPU 0.35s WALL ( 28 calls) Called by c_bands: init_us_2 : 3.85s CPU 2.00s WALL ( 1026 calls) cegterg : 371.08s CPU 244.98s WALL ( 504 calls) Called by sum_band: sum_band:bec : 9.72s CPU 4.94s WALL ( 504 calls) addusdens : 5.26s CPU 3.26s WALL ( 28 calls) Called by *egterg: h_psi : 244.25s CPU 150.27s WALL ( 2056 calls) s_psi : 32.56s CPU 20.41s WALL ( 2056 calls) g_psi : 0.82s CPU 0.55s WALL ( 1534 calls) cdiaghg : 33.55s CPU 29.25s WALL ( 2038 calls) cegterg:over : 17.37s CPU 14.91s WALL ( 1534 calls) cegterg:upda : 18.97s CPU 13.73s WALL ( 1534 calls) cegterg:last : 5.88s CPU 5.65s WALL ( 554 calls) cdiaghg:chol : 1.89s CPU 1.71s WALL ( 2038 calls) cdiaghg:inve : 1.08s CPU 1.09s WALL ( 2038 calls) cdiaghg:para : 2.46s CPU 2.15s WALL ( 4076 calls) Called by h_psi: h_psi:vloc : 174.00s CPU 107.41s WALL ( 2056 calls) h_psi:vnl : 68.40s CPU 41.77s WALL ( 2056 calls) add_vuspsi : 34.92s CPU 21.23s WALL ( 2056 calls) General routines calbec : 49.62s CPU 28.77s WALL ( 2560 calls) fft : 0.82s CPU 0.46s WALL ( 547 calls) fftw : 194.04s CPU 116.78s WALL ( 569768 calls) Parallel routines fft_scatter : 101.74s CPU 62.32s WALL ( 570315 calls) PWSCF : 8m32.04s CPU 5m24.53s WALL This run was terminated on: 6: 2:18 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=