Program PWSCF v.5.4.0 starts on 28Mar2017 at 17: 4:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 2685 2685 383 Max 36 36 10 2700 2700 396 Sum 2561 2561 709 193881 193881 28087 bravais-lattice index = 14 lattice parameter (alat) = 8.8473 a.u. unit-cell volume = 1372.0024 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 8.847319 celldm(2)= 1.000000 celldm(3)= 1.981161 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 1.981161 ) 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 0.504755 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) W 14.00 183.84000 W( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] 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. 90 deg rotation - cart. axis [0,0,1] 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_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1682515), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1682515), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1682515), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1682515), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1682515), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1682515), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1682515), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1682515), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1682515), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1682515), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 193881 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 720, 158) NL pseudopotentials 1.82 Mb ( 360, 332) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2689) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.94 Mb ( 720, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.60 Mb ( 332, 2, 158) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.98698, renormalised to 132.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 negative rho (up, down): 7.356E-01 0.000E+00 total cpu time spent up to now is 40.5 secs total energy = -968.36174516 Ry Harris-Foulkes estimate = -974.44377335 Ry estimated scf accuracy < 9.34835355 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 5.5 negative rho (up, down): 3.764E-02 0.000E+00 total cpu time spent up to now is 84.1 secs total energy = -854.56412814 Ry Harris-Foulkes estimate = -1770.64525892 Ry estimated scf accuracy < 1164766.05391030 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 10.7 negative rho (up, down): 2.106E-02 0.000E+00 total cpu time spent up to now is 125.9 secs total energy = -981.40445093 Ry Harris-Foulkes estimate = -984.08798528 Ry estimated scf accuracy < 51257.05274249 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 4.5 total cpu time spent up to now is 151.1 secs total energy = -956.45639661 Ry Harris-Foulkes estimate = -983.15938561 Ry estimated scf accuracy < 589.07399031 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 4.5 total cpu time spent up to now is 191.4 secs total energy = -965.42208553 Ry Harris-Foulkes estimate = -977.73346195 Ry estimated scf accuracy < 84.49114653 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 5.8 total cpu time spent up to now is 223.5 secs total energy = -972.69570919 Ry Harris-Foulkes estimate = -973.05296376 Ry estimated scf accuracy < 2.95901418 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.8 total cpu time spent up to now is 248.4 secs total energy = -972.76765084 Ry Harris-Foulkes estimate = -972.85653441 Ry estimated scf accuracy < 1.87351225 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.5 total cpu time spent up to now is 275.7 secs total energy = -972.66920045 Ry Harris-Foulkes estimate = -972.80180435 Ry estimated scf accuracy < 1.61397464 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.2 total cpu time spent up to now is 301.6 secs total energy = -972.73179555 Ry Harris-Foulkes estimate = -972.73427496 Ry estimated scf accuracy < 1.13370652 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 1.4 total cpu time spent up to now is 323.6 secs total energy = -972.74474780 Ry Harris-Foulkes estimate = -972.74616673 Ry estimated scf accuracy < 1.11745206 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 1.6 negative rho (up, down): 2.919E-03 0.000E+00 total cpu time spent up to now is 344.5 secs total energy = -972.76484783 Ry Harris-Foulkes estimate = -972.75443055 Ry estimated scf accuracy < 1.09811632 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 3.2 negative rho (up, down): 2.701E-04 0.000E+00 total cpu time spent up to now is 369.1 secs total energy = -972.72887377 Ry Harris-Foulkes estimate = -972.79048866 Ry estimated scf accuracy < 4.04089642 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 2.0 negative rho (up, down): 3.314E-02 0.000E+00 total cpu time spent up to now is 390.6 secs total energy = -972.81238923 Ry Harris-Foulkes estimate = -972.76308101 Ry estimated scf accuracy < 1.02373957 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 5.0 negative rho (up, down): 2.745E-03 0.000E+00 total cpu time spent up to now is 427.1 secs total energy = -971.12833591 Ry Harris-Foulkes estimate = -973.13982743 Ry estimated scf accuracy < 3194.96056671 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 8.7 negative rho (up, down): 6.010E-04 0.000E+00 total cpu time spent up to now is 461.3 secs total energy = -972.75487442 Ry Harris-Foulkes estimate = -972.76481448 Ry estimated scf accuracy < 2.50888926 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 negative rho (up, down): 2.276E-05 0.000E+00 total cpu time spent up to now is 481.4 secs total energy = -972.75583262 Ry Harris-Foulkes estimate = -972.75825659 Ry estimated scf accuracy < 1.59050040 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 501.6 secs total energy = -972.75594064 Ry Harris-Foulkes estimate = -972.75707766 Ry estimated scf accuracy < 1.22495835 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 525.0 secs total energy = -972.75570086 Ry Harris-Foulkes estimate = -972.75648962 Ry estimated scf accuracy < 1.04509723 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 546.0 secs total energy = -972.75557037 Ry Harris-Foulkes estimate = -972.75609453 Ry estimated scf accuracy < 0.91499010 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 568.9 secs total energy = -972.75593506 Ry Harris-Foulkes estimate = -972.75581366 Ry estimated scf accuracy < 0.80884559 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 589.5 secs total energy = -972.75575812 Ry Harris-Foulkes estimate = -972.75605961 Ry estimated scf accuracy < 0.79859976 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 609.9 secs total energy = -972.75568252 Ry Harris-Foulkes estimate = -972.75583374 Ry estimated scf accuracy < 0.73581516 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 630.9 secs total energy = -972.74870451 Ry Harris-Foulkes estimate = -972.75573544 Ry estimated scf accuracy < 0.71038487 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 651.4 secs total energy = -972.74944187 Ry Harris-Foulkes estimate = -972.75205348 Ry estimated scf accuracy < 0.18364386 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 672.3 secs total energy = -972.74945242 Ry Harris-Foulkes estimate = -972.75045492 Ry estimated scf accuracy < 0.04413146 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 1.1 total cpu time spent up to now is 694.1 secs total energy = -972.75002477 Ry Harris-Foulkes estimate = -972.75012294 Ry estimated scf accuracy < 0.00156441 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.19E-06, avg # of iterations = 12.6 total cpu time spent up to now is 729.8 secs total energy = -972.75012410 Ry Harris-Foulkes estimate = -972.75014550 Ry estimated scf accuracy < 0.00112632 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 749.5 secs total energy = -972.75012415 Ry Harris-Foulkes estimate = -972.75013706 Ry estimated scf accuracy < 0.00053964 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 772.4 secs total energy = -972.75011963 Ry Harris-Foulkes estimate = -972.75013121 Ry estimated scf accuracy < 0.00011823 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 796.1 secs total energy = -972.75012563 Ry Harris-Foulkes estimate = -972.75012625 Ry estimated scf accuracy < 0.00000277 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 4.1 total cpu time spent up to now is 842.0 secs total energy = -972.75012995 Ry Harris-Foulkes estimate = -972.75013062 Ry estimated scf accuracy < 0.00003581 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 866.3 secs total energy = -972.75013011 Ry Harris-Foulkes estimate = -972.75013018 Ry estimated scf accuracy < 0.00000404 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 887.6 secs total energy = -972.75013010 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000128 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-10, avg # of iterations = 1.0 total cpu time spent up to now is 908.8 secs total energy = -972.75013012 Ry Harris-Foulkes estimate = -972.75013013 Ry estimated scf accuracy < 0.00000034 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 1.8 total cpu time spent up to now is 930.3 secs total energy = -972.75013013 Ry Harris-Foulkes estimate = -972.75013013 Ry estimated scf accuracy < 0.00000003 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 965.8 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000006 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 985.0 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000005 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1004.0 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1023.8 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000004 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1046.4 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000006 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1069.6 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000004 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1091.7 secs total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 0.00000001 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1114.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24217 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0189 -47.0189 -47.0062 -47.0062 -37.7624 -37.7624 -37.7623 -37.7623 -35.1292 -35.1292 -35.1266 -35.1266 -28.2083 -28.2083 -28.2083 -28.2083 -28.0333 -28.0333 -28.0331 -28.0331 -24.6848 -24.6848 -24.6045 -24.6045 -22.6697 -22.6697 -22.6240 -22.6240 -22.5737 -22.5737 -22.4526 -22.4526 -10.2134 -10.2134 -9.5370 -9.5370 -9.2619 -9.2619 -9.1667 -9.1667 -8.9762 -8.9762 -8.9336 -8.9336 -8.9049 -8.9049 -8.7598 -8.7598 -8.6146 -8.6146 -8.4969 -8.4969 -8.2756 -8.2756 -8.1069 -8.1069 1.9548 1.9548 1.9846 1.9846 2.5851 2.5851 2.6478 2.6478 2.8076 2.8076 2.9135 2.9135 2.9493 2.9493 3.3295 3.3295 3.5156 3.5156 3.7924 3.7924 3.9539 3.9539 4.1315 4.1315 4.2932 4.2932 4.3738 4.3738 4.4426 4.4426 4.5157 4.5157 4.6376 4.6376 4.7493 4.7493 5.1315 5.1315 5.1721 5.1721 5.2386 5.2386 5.6669 5.6669 5.7105 5.7105 6.0376 6.0376 6.1060 6.1060 6.2924 6.2924 6.3168 6.3168 6.4722 6.4722 6.5708 6.5708 6.5802 6.5802 6.8218 6.8218 6.8637 6.8637 7.1144 7.1144 7.2658 7.2658 7.2989 7.2989 7.9176 7.9176 10.6319 10.6319 11.1263 11.1263 11.1513 11.1513 11.4937 11.4937 11.7194 11.7194 11.7377 11.7377 11.8852 11.8852 11.9368 11.9368 12.2156 12.2156 12.3429 12.3429 12.5973 12.5973 13.2370 13.2370 14.0199 14.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1683 ( 24188 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0188 -47.0188 -47.0062 -47.0062 -37.7624 -37.7624 -37.7623 -37.7623 -35.1292 -35.1292 -35.1266 -35.1266 -28.2085 -28.2085 -28.2081 -28.2081 -28.0333 -28.0333 -28.0331 -28.0331 -24.6848 -24.6848 -24.6045 -24.6045 -22.6697 -22.6697 -22.6240 -22.6240 -22.5736 -22.5736 -22.4526 -22.4526 -10.1854 -10.1854 -9.6343 -9.6343 -9.2647 -9.2647 -9.1076 -9.1076 -8.9689 -8.9689 -8.9478 -8.9478 -8.8118 -8.8118 -8.7576 -8.7576 -8.6327 -8.6327 -8.5749 -8.5749 -8.2625 -8.2625 -8.0981 -8.0981 1.9584 1.9584 1.9842 1.9842 2.4993 2.4993 2.6334 2.6334 2.9253 2.9253 2.9318 2.9318 2.9850 2.9850 3.2075 3.2075 3.5911 3.5911 3.8139 3.8139 3.9143 3.9143 3.9356 3.9356 4.2304 4.2304 4.2826 4.2826 4.4301 4.4301 4.6515 4.6515 4.6989 4.6989 4.9001 4.9001 5.2470 5.2470 5.2937 5.2937 5.3762 5.3762 5.7687 5.7687 5.8184 5.8184 5.8452 5.8452 5.9219 5.9219 6.1597 6.1597 6.2162 6.2162 6.3401 6.3401 6.5985 6.5985 6.6093 6.6093 6.7835 6.7835 6.8080 6.8080 7.2858 7.2858 7.2879 7.2879 7.3116 7.3116 7.8904 7.8904 10.5157 10.5157 11.1722 11.1722 11.3219 11.3219 11.5737 11.5737 11.7022 11.7022 11.7257 11.7257 11.7911 11.7911 11.9462 11.9462 12.1597 12.1597 12.3336 12.3336 12.4960 12.4960 13.3088 13.3088 14.1895 14.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 24193 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0180 -47.0180 -47.0070 -47.0070 -37.7624 -37.7624 -37.7623 -37.7623 -35.1291 -35.1290 -35.1268 -35.1268 -28.2086 -28.2084 -28.2084 -28.2083 -28.0336 -28.0335 -28.0334 -28.0331 -24.6867 -24.6730 -24.6171 -24.6034 -22.6735 -22.6621 -22.6332 -22.6063 -22.5969 -22.5490 -22.4654 -22.4572 -10.1114 -10.1108 -9.5414 -9.5355 -9.2756 -9.2506 -9.2035 -9.1698 -9.0865 -9.0585 -8.9859 -8.9788 -8.9247 -8.8562 -8.6953 -8.6739 -8.5828 -8.5540 -8.4825 -8.4088 -8.3499 -8.3184 -8.2003 -8.1890 2.1051 2.1259 2.1645 2.1788 2.5038 2.5067 2.5929 2.6136 2.7587 2.7600 2.8860 2.9259 3.0133 3.0188 3.4683 3.4876 3.5185 3.5721 3.7125 3.7840 3.7885 3.8003 3.8207 3.9171 3.9676 3.9921 4.1926 4.2316 4.5969 4.6201 4.6822 4.7575 4.7876 4.8335 5.1316 5.1424 5.1639 5.1801 5.2701 5.3667 5.4473 5.4786 5.5372 5.5447 5.6648 5.7123 5.8224 6.0494 6.1149 6.1559 6.1792 6.1865 6.3131 6.3571 6.4096 6.4405 6.4609 6.4731 6.4916 6.5513 6.8102 6.8139 6.8753 6.8823 6.9570 6.9659 7.1597 7.1698 7.1888 7.1931 7.8219 7.8222 10.7730 10.7887 10.8398 10.8617 11.0903 11.1033 11.3168 11.3381 11.4649 11.4689 11.7902 11.9264 11.9330 12.0551 12.1064 12.1457 12.3117 12.3291 12.4742 12.5253 12.6167 12.7874 13.0322 13.0770 14.2312 14.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1683 ( 24220 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0180 -47.0180 -47.0070 -47.0070 -37.7624 -37.7624 -37.7623 -37.7623 -35.1291 -35.1290 -35.1268 -35.1268 -28.2087 -28.2086 -28.2082 -28.2082 -28.0336 -28.0335 -28.0334 -28.0332 -24.6867 -24.6730 -24.6171 -24.6034 -22.6735 -22.6621 -22.6332 -22.6063 -22.5969 -22.5490 -22.4654 -22.4572 -10.0842 -10.0833 -9.6138 -9.6101 -9.2556 -9.2479 -9.1816 -9.1647 -9.1152 -9.0997 -8.9626 -8.9237 -8.8545 -8.8142 -8.7024 -8.6916 -8.5941 -8.5429 -8.5154 -8.4448 -8.3442 -8.3274 -8.1878 -8.1805 2.1144 2.1321 2.1585 2.1736 2.3939 2.3953 2.5829 2.5977 2.8061 2.8150 3.0088 3.0518 3.0703 3.1253 3.3382 3.3487 3.4414 3.5025 3.5509 3.5717 3.8089 3.8193 3.9718 4.0224 4.0293 4.0714 4.1970 4.2354 4.6886 4.7089 4.7283 4.7479 4.8984 4.9412 5.0157 5.1056 5.1850 5.2141 5.2889 5.3263 5.4309 5.4749 5.6083 5.6475 5.6740 5.6907 5.8283 5.9132 6.0278 6.0556 6.1145 6.1472 6.2515 6.3064 6.3863 6.4564 6.5215 6.5293 6.5986 6.6175 6.7039 6.7144 6.8205 6.8471 6.8936 6.9099 7.1914 7.2011 7.2894 7.2945 7.8095 7.8099 10.7058 10.7174 10.9681 10.9904 11.0866 11.1128 11.2998 11.3610 11.4048 11.4309 11.8294 11.9268 11.9628 12.0000 12.0773 12.1395 12.2548 12.2968 12.4692 12.5268 12.5937 12.7648 13.0967 13.1413 14.3597 14.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 24240 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0157 -47.0156 -47.0093 -47.0093 -37.7625 -37.7625 -37.7624 -37.7624 -35.1286 -35.1286 -35.1273 -35.1273 -28.2089 -28.2088 -28.2085 -28.2085 -28.0342 -28.0340 -28.0337 -28.0334 -24.6778 -24.6540 -24.6377 -24.6139 -22.6680 -22.6539 -22.6372 -22.6286 -22.5698 -22.5245 -22.4941 -22.4748 -9.8403 -9.8367 -9.5537 -9.5517 -9.3608 -9.3499 -9.1825 -9.1649 -9.1322 -9.1176 -8.9991 -8.9735 -8.9495 -8.8900 -8.7565 -8.7163 -8.6051 -8.5869 -8.4294 -8.4106 -8.3992 -8.3387 -8.2863 -8.2058 2.2705 2.2987 2.3072 2.3171 2.4939 2.4986 2.6294 2.6736 2.8639 2.8832 2.9777 3.0393 3.2619 3.2776 3.3515 3.3606 3.3954 3.4246 3.6261 3.6668 3.7504 3.7793 3.8520 3.8529 3.9770 4.0307 4.1884 4.1951 4.6169 4.7113 4.7600 4.7937 4.8670 4.9431 5.1345 5.2325 5.2711 5.3152 5.3317 5.3590 5.3956 5.4302 5.5841 5.6840 5.7250 5.7311 5.7821 5.8123 5.9161 5.9311 6.0743 6.0869 6.1664 6.1672 6.2105 6.2120 6.5141 6.5205 6.6896 6.6964 6.7301 6.7503 6.8142 6.8203 6.9444 6.9609 7.0868 7.0941 7.2267 7.2279 7.5640 7.5644 10.6133 10.6205 10.6987 10.7261 10.7905 10.8193 11.0640 11.1065 11.4290 11.4483 12.0540 12.0652 12.0854 12.1126 12.3367 12.4016 12.4467 12.4806 12.6071 12.6525 12.7934 12.8299 12.9103 12.9483 14.2194 14.2622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1683 ( 24231 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0156 -47.0156 -47.0093 -47.0093 -37.7625 -37.7625 -37.7624 -37.7624 -35.1286 -35.1286 -35.1273 -35.1273 -28.2089 -28.2088 -28.2086 -28.2085 -28.0341 -28.0339 -28.0338 -28.0335 -24.6778 -24.6540 -24.6376 -24.6139 -22.6680 -22.6539 -22.6372 -22.6286 -22.5698 -22.5245 -22.4941 -22.4748 -9.8154 -9.8111 -9.5746 -9.5692 -9.3476 -9.3416 -9.2247 -9.2033 -9.1605 -9.1570 -8.9986 -8.9536 -8.9098 -8.8468 -8.7787 -8.7121 -8.5770 -8.5688 -8.4296 -8.4181 -8.3964 -8.3240 -8.2749 -8.2418 2.2346 2.2568 2.2864 2.3054 2.4875 2.4902 2.6305 2.6722 2.8216 2.8610 2.9920 3.0430 3.1985 3.2265 3.3282 3.3501 3.4426 3.4591 3.6234 3.6342 3.8384 3.8578 3.9831 4.0060 4.1492 4.1703 4.2182 4.2497 4.5418 4.5652 4.7431 4.8546 4.9600 5.0198 5.0779 5.1224 5.1507 5.1852 5.2515 5.3246 5.3698 5.3819 5.4488 5.4767 5.6279 5.6809 5.8083 5.8331 5.9387 5.9514 6.0965 6.1017 6.2408 6.2647 6.3604 6.3721 6.5772 6.5971 6.6156 6.6198 6.7033 6.7072 6.7870 6.8135 6.9091 6.9341 7.1087 7.1116 7.2414 7.2470 7.5660 7.5670 10.6328 10.6565 10.6980 10.7628 10.8045 10.8188 11.0361 11.0919 11.3345 11.3818 12.0528 12.1088 12.1340 12.1496 12.3353 12.3945 12.4270 12.4445 12.6082 12.6384 12.8062 12.8402 12.9466 12.9921 14.2138 14.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 24260 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0125 -47.0125 -47.0125 -47.0125 -37.7625 -37.7625 -37.7625 -37.7625 -35.1279 -35.1279 -35.1279 -35.1279 -28.2090 -28.2090 -28.2086 -28.2086 -28.0343 -28.0343 -28.0337 -28.0337 -24.6600 -24.6600 -24.6325 -24.6325 -22.6521 -22.6521 -22.6444 -22.6444 -22.5318 -22.5318 -22.4989 -22.4989 -9.5854 -9.5854 -9.5840 -9.5840 -9.3447 -9.3447 -9.3194 -9.3194 -9.0972 -9.0972 -9.0183 -9.0183 -8.9000 -8.9000 -8.8480 -8.8480 -8.5684 -8.5684 -8.5545 -8.5545 -8.3338 -8.3338 -8.1869 -8.1869 2.2369 2.2369 2.2375 2.2375 2.6544 2.6544 2.7082 2.7082 2.9485 2.9485 2.9948 2.9948 3.2161 3.2161 3.3367 3.3367 3.7716 3.7716 3.8157 3.8157 3.9637 3.9637 3.9899 3.9899 4.0986 4.0986 4.0986 4.0986 4.5758 4.5758 4.6132 4.6132 4.6961 4.6961 4.7012 4.7012 5.1574 5.1574 5.2550 5.2550 5.5427 5.5427 5.5849 5.5849 5.6661 5.6661 5.6760 5.6760 6.0087 6.0087 6.0144 6.0144 6.3790 6.3790 6.3815 6.3815 6.6818 6.6818 6.6890 6.6890 6.7612 6.7612 6.7772 6.7772 7.0047 7.0047 7.0052 7.0052 7.2919 7.2919 7.2923 7.2923 10.5219 10.5219 10.5796 10.5796 10.8023 10.8023 10.8060 10.8060 11.8795 11.8795 11.8846 11.8846 12.1620 12.1620 12.1786 12.1786 12.6040 12.6040 12.6171 12.6171 12.9709 12.9709 12.9919 12.9919 14.0724 14.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1683 ( 24258 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0125 -47.0125 -47.0125 -47.0125 -37.7625 -37.7625 -37.7625 -37.7625 -35.1279 -35.1279 -35.1279 -35.1279 -28.2089 -28.2089 -28.2087 -28.2087 -28.0342 -28.0342 -28.0338 -28.0338 -24.6600 -24.6600 -24.6325 -24.6325 -22.6521 -22.6521 -22.6444 -22.6444 -22.5318 -22.5318 -22.4989 -22.4989 -9.5726 -9.5726 -9.5637 -9.5637 -9.3587 -9.3587 -9.3257 -9.3257 -9.1147 -9.1147 -9.0593 -9.0593 -8.8929 -8.8929 -8.8438 -8.8438 -8.5553 -8.5553 -8.5220 -8.5220 -8.3318 -8.3318 -8.1991 -8.1991 2.2139 2.2139 2.2226 2.2226 2.6240 2.6240 2.6457 2.6457 2.9254 2.9254 3.0003 3.0003 3.2531 3.2531 3.3052 3.3052 3.8815 3.8815 3.9657 3.9657 3.9960 3.9960 4.0182 4.0182 4.2100 4.2100 4.2426 4.2426 4.4979 4.4979 4.5477 4.5477 4.6342 4.6342 4.6937 4.6937 5.0514 5.0514 5.2199 5.2199 5.3980 5.3980 5.4592 5.4592 5.7127 5.7127 5.7372 5.7372 5.8834 5.8834 5.9118 5.9118 6.5046 6.5046 6.5216 6.5216 6.6822 6.6822 6.6928 6.6928 6.7556 6.7556 6.7608 6.7608 7.0507 7.0507 7.0621 7.0621 7.2769 7.2769 7.2781 7.2781 10.4537 10.4537 10.5352 10.5352 10.8298 10.8298 10.8559 10.8559 11.8919 11.8919 11.8994 11.8994 12.1636 12.1636 12.2451 12.2451 12.5595 12.5595 12.5633 12.5633 12.9855 12.9855 13.0324 13.0324 14.0447 14.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 24228 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0172 -47.0172 -47.0077 -47.0077 -37.7624 -37.7624 -37.7624 -37.7624 -35.1289 -35.1289 -35.1270 -35.1269 -28.2087 -28.2086 -28.2084 -28.2084 -28.0339 -28.0338 -28.0336 -28.0333 -24.6839 -24.6673 -24.6239 -24.6068 -22.6701 -22.6643 -22.6348 -22.6140 -22.5844 -22.5425 -22.4756 -22.4611 -10.0359 -10.0347 -9.5366 -9.5346 -9.2687 -9.2675 -9.1884 -9.1858 -9.1069 -9.0596 -8.9920 -8.9436 -8.9294 -8.8563 -8.7165 -8.6957 -8.6152 -8.5903 -8.5234 -8.4917 -8.3311 -8.2710 -8.1966 -8.1953 2.0065 2.0135 2.3043 2.3155 2.4945 2.5283 2.6948 2.7180 2.8344 2.8725 2.9252 2.9620 2.9925 3.0533 3.3929 3.4534 3.5497 3.5827 3.6354 3.6782 3.6848 3.6884 3.8437 3.8598 4.0804 4.0927 4.1354 4.1448 4.7069 4.7249 4.7549 4.8070 4.8330 4.8400 4.9864 5.0526 5.1896 5.2145 5.2225 5.2982 5.4344 5.4631 5.6425 5.6434 5.7638 5.7847 5.8605 5.9471 6.0927 6.1203 6.1687 6.2149 6.2328 6.2435 6.3431 6.3552 6.5507 6.5508 6.5864 6.6034 6.6998 6.7061 6.8565 6.8632 6.9888 7.0246 7.0453 7.0516 7.2152 7.2155 7.7278 7.7282 10.6328 10.6337 10.8860 10.8957 11.0663 11.0933 11.3080 11.3329 11.5036 11.5810 11.7844 11.8667 12.0063 12.0190 12.0219 12.0265 12.3627 12.4244 12.5324 12.5381 12.7349 12.8181 12.9701 13.0507 14.1837 14.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1683 ( 24251 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0173 -47.0172 -47.0077 -47.0077 -37.7625 -37.7624 -37.7624 -37.7624 -35.1289 -35.1289 -35.1270 -35.1269 -28.2088 -28.2087 -28.2084 -28.2084 -28.0338 -28.0338 -28.0336 -28.0334 -24.6839 -24.6673 -24.6239 -24.6068 -22.6701 -22.6643 -22.6348 -22.6140 -22.5844 -22.5425 -22.4756 -22.4611 -10.0092 -10.0089 -9.5904 -9.5823 -9.2924 -9.2899 -9.2084 -9.1867 -9.0664 -9.0399 -8.9987 -8.8974 -8.8503 -8.8453 -8.7373 -8.7166 -8.6453 -8.6214 -8.5110 -8.4505 -8.3407 -8.3000 -8.1914 -8.1845 2.0088 2.0146 2.2713 2.2813 2.4766 2.5141 2.7033 2.7228 2.7635 2.8123 2.9738 2.9893 3.0749 3.1320 3.3184 3.3244 3.5346 3.5512 3.6106 3.6175 3.8068 3.8229 3.9256 3.9286 4.0474 4.0814 4.1290 4.1489 4.6194 4.6534 4.8335 4.8684 4.8931 4.9289 5.0544 5.0942 5.2261 5.2279 5.2494 5.3491 5.3803 5.3896 5.6327 5.6647 5.7002 5.7379 5.8622 5.8673 6.0785 6.0965 6.1332 6.1360 6.2029 6.2211 6.3131 6.3634 6.5929 6.6084 6.6210 6.6296 6.7220 6.7244 6.7844 6.7866 6.9446 6.9809 7.0346 7.0441 7.2671 7.2679 7.7368 7.7373 10.6995 10.7106 10.8546 10.8800 11.0453 11.0609 11.3527 11.3853 11.4864 11.5738 11.7316 11.8378 11.9485 11.9560 12.0150 12.0303 12.3494 12.3631 12.5789 12.5902 12.7556 12.8342 13.0022 13.0816 14.2014 14.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 24221 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0152 -47.0152 -47.0097 -47.0097 -37.7625 -37.7625 -37.7625 -37.7625 -35.1285 -35.1285 -35.1274 -35.1273 -28.2090 -28.2089 -28.2087 -28.2086 -28.0344 -28.0343 -28.0339 -28.0337 -24.6743 -24.6529 -24.6398 -24.6177 -22.6693 -22.6598 -22.6365 -22.6272 -22.5601 -22.5277 -22.4976 -22.4750 -9.8363 -9.8332 -9.5126 -9.5021 -9.3630 -9.3330 -9.2310 -9.1380 -9.1248 -9.0701 -9.0533 -8.9776 -8.8887 -8.8699 -8.8421 -8.7224 -8.6319 -8.6157 -8.5149 -8.4758 -8.3195 -8.2942 -8.2478 -8.2156 2.1788 2.1922 2.2344 2.2617 2.4371 2.4820 2.7561 2.7789 2.7934 2.8678 3.0496 3.0793 3.1964 3.2375 3.3694 3.4003 3.4517 3.4702 3.6248 3.6516 3.8373 3.8727 3.9598 3.9667 4.0497 4.0990 4.2965 4.2999 4.3649 4.3879 4.6729 4.7589 4.8051 4.8427 4.9859 5.0316 5.1484 5.2589 5.3317 5.3854 5.4763 5.4902 5.5588 5.5731 5.7906 5.8111 5.8568 5.8840 5.9851 6.0252 6.0555 6.1062 6.3299 6.3493 6.3618 6.3822 6.4628 6.4980 6.6718 6.6771 6.8115 6.8188 6.8760 6.8861 6.9306 6.9372 6.9432 6.9577 7.2153 7.2294 7.4729 7.4744 10.5224 10.5403 10.6964 10.7311 10.9260 11.0261 11.2341 11.3329 11.5302 11.5406 11.9109 11.9918 12.0332 12.0478 12.1920 12.2105 12.3807 12.4138 12.4924 12.5695 12.7734 12.8921 12.9294 12.9541 14.0340 14.0483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1683 ( 24207 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0152 -47.0152 -47.0097 -47.0097 -37.7625 -37.7625 -37.7625 -37.7624 -35.1285 -35.1285 -35.1274 -35.1273 -28.2090 -28.2089 -28.2087 -28.2087 -28.0343 -28.0342 -28.0340 -28.0338 -24.6743 -24.6529 -24.6398 -24.6177 -22.6693 -22.6598 -22.6365 -22.6272 -22.5601 -22.5277 -22.4976 -22.4750 -9.8142 -9.8109 -9.5324 -9.5135 -9.3746 -9.3485 -9.2380 -9.1569 -9.1269 -9.0973 -9.0549 -8.9489 -8.9047 -8.8712 -8.7995 -8.7305 -8.6211 -8.5769 -8.5320 -8.4872 -8.3155 -8.2763 -8.2513 -8.2280 2.1645 2.1786 2.2310 2.2567 2.4084 2.4416 2.7063 2.7267 2.8358 2.8963 3.0224 3.0448 3.1354 3.1835 3.4335 3.4754 3.4909 3.5228 3.6649 3.7330 3.8085 3.8437 3.9992 4.0508 4.1414 4.1794 4.3065 4.3328 4.3932 4.4238 4.6366 4.6887 4.8395 4.8901 4.9241 4.9525 5.1464 5.1922 5.2911 5.3478 5.4361 5.4611 5.5374 5.5706 5.6908 5.7028 5.8116 5.8431 6.0290 6.0602 6.1013 6.1344 6.3755 6.3911 6.4510 6.4691 6.5247 6.5479 6.6601 6.6677 6.7600 6.7700 6.8092 6.8222 6.9127 6.9173 6.9588 6.9754 7.1836 7.1898 7.5118 7.5130 10.5321 10.5821 10.6943 10.7211 10.9470 11.0589 11.2177 11.3226 11.4738 11.5086 11.9115 11.9719 12.0278 12.0656 12.1893 12.2084 12.3965 12.4159 12.4925 12.6091 12.7838 12.8987 12.9432 12.9572 14.0304 14.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 24236 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0124 -47.0124 -47.0124 -47.0124 -37.7625 -37.7625 -37.7625 -37.7625 -35.1279 -35.1279 -35.1279 -35.1279 -28.2091 -28.2091 -28.2088 -28.2088 -28.0346 -28.0346 -28.0340 -28.0340 -24.6585 -24.6585 -24.6346 -24.6346 -22.6638 -22.6638 -22.6339 -22.6339 -22.5347 -22.5347 -22.4957 -22.4957 -9.6029 -9.6029 -9.5935 -9.5935 -9.3285 -9.3285 -9.3113 -9.3113 -9.1220 -9.1220 -8.9952 -8.9952 -8.9477 -8.9477 -8.7690 -8.7690 -8.5366 -8.5366 -8.4996 -8.4996 -8.3733 -8.3733 -8.2391 -8.2391 2.2752 2.2752 2.2892 2.2892 2.5565 2.5565 2.6164 2.6164 2.8512 2.8512 2.9571 2.9571 3.2031 3.2031 3.2980 3.2980 3.7126 3.7126 3.7330 3.7330 3.9308 3.9308 3.9631 3.9631 4.1321 4.1321 4.1630 4.1630 4.6184 4.6184 4.6548 4.6548 4.9565 4.9565 5.0099 5.0099 5.1200 5.1200 5.1546 5.1546 5.2859 5.2859 5.3474 5.3474 5.8126 5.8126 5.8634 5.8634 6.0436 6.0436 6.0830 6.0830 6.4319 6.4319 6.4537 6.4537 6.6204 6.6204 6.6277 6.6277 6.8039 6.8039 6.8152 6.8152 7.0257 7.0257 7.0484 7.0484 7.2030 7.2030 7.2097 7.2097 10.5992 10.5992 10.7016 10.7016 10.8350 10.8350 10.9014 10.9014 11.9017 11.9017 11.9414 11.9414 12.0559 12.0559 12.1587 12.1587 12.4994 12.4994 12.5673 12.5673 12.7929 12.7929 12.8957 12.8957 14.2822 14.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1683 ( 24206 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0124 -47.0124 -47.0124 -47.0124 -37.7625 -37.7625 -37.7625 -37.7625 -35.1279 -35.1279 -35.1279 -35.1279 -28.2090 -28.2090 -28.2088 -28.2088 -28.0345 -28.0345 -28.0341 -28.0341 -24.6585 -24.6585 -24.6346 -24.6346 -22.6638 -22.6638 -22.6339 -22.6339 -22.5347 -22.5347 -22.4957 -22.4957 -9.5932 -9.5932 -9.5794 -9.5794 -9.3307 -9.3307 -9.3095 -9.3095 -9.1503 -9.1503 -9.0480 -9.0480 -8.9255 -8.9255 -8.7510 -8.7510 -8.5243 -8.5243 -8.4951 -8.4951 -8.3642 -8.3642 -8.2463 -8.2463 2.2538 2.2538 2.2655 2.2655 2.5399 2.5399 2.5925 2.5925 2.8105 2.8105 2.9271 2.9271 3.2867 3.2867 3.3597 3.3597 3.6968 3.6968 3.7659 3.7659 3.9602 3.9602 3.9942 3.9942 4.2279 4.2279 4.2601 4.2601 4.5558 4.5558 4.6172 4.6172 4.8856 4.8856 4.9636 4.9636 5.0944 5.0944 5.1799 5.1799 5.2920 5.2920 5.3196 5.3196 5.7134 5.7134 5.7856 5.7856 6.0790 6.0790 6.1181 6.1181 6.4668 6.4668 6.4770 6.4770 6.6258 6.6258 6.6382 6.6382 6.8187 6.8187 6.8402 6.8402 6.9869 6.9869 7.0068 7.0068 7.2278 7.2278 7.2322 7.2322 10.5495 10.5495 10.6585 10.6585 10.8762 10.8762 10.9371 10.9371 11.9101 11.9101 11.9538 11.9538 12.0683 12.0683 12.1905 12.1905 12.4633 12.4633 12.5414 12.5414 12.8111 12.8111 12.9129 12.9129 14.2819 14.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 24184 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0140 -47.0140 -47.0108 -47.0108 -37.7626 -37.7626 -37.7625 -37.7625 -35.1282 -35.1282 -35.1276 -35.1276 -28.2092 -28.2092 -28.2090 -28.2089 -28.0349 -28.0348 -28.0344 -28.0344 -24.6649 -24.6490 -24.6456 -24.6280 -22.6710 -22.6629 -22.6405 -22.6309 -22.5366 -22.5312 -22.5030 -22.4818 -9.7848 -9.7820 -9.4887 -9.4732 -9.3715 -9.3619 -9.2255 -9.1600 -9.1052 -9.0765 -9.0428 -8.9740 -8.9111 -8.8578 -8.7873 -8.7652 -8.6347 -8.6088 -8.5178 -8.5167 -8.3213 -8.2885 -8.2640 -8.2491 2.0524 2.0548 2.2761 2.2991 2.5155 2.5293 2.6115 2.6232 2.7598 2.8024 2.9039 2.9620 3.2709 3.3701 3.3859 3.4183 3.5597 3.5857 3.7360 3.7462 3.7744 3.7852 4.0854 4.1077 4.1258 4.1444 4.2655 4.3265 4.4682 4.4820 4.5138 4.6318 4.8749 4.8853 4.9819 5.0245 5.0313 5.0969 5.1952 5.2098 5.4021 5.4289 5.6125 5.6253 5.7022 5.7066 5.8916 5.9169 6.1455 6.2147 6.2270 6.2661 6.2810 6.2816 6.4003 6.4196 6.6028 6.6049 6.6476 6.6511 6.7570 6.7742 6.8835 6.8964 6.9518 6.9595 7.0597 7.0606 7.2184 7.2226 7.3220 7.3242 10.6225 10.6261 10.7759 10.7988 11.1353 11.2471 11.4762 11.5486 11.5568 11.6108 11.6480 11.6959 11.9122 12.0001 12.0028 12.1112 12.3098 12.3680 12.4057 12.4880 12.6248 12.7623 12.8233 12.8507 14.2764 14.3174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1683 ( 24197 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0140 -47.0140 -47.0108 -47.0108 -37.7626 -37.7626 -37.7625 -37.7625 -35.1282 -35.1282 -35.1276 -35.1276 -28.2092 -28.2091 -28.2090 -28.2089 -28.0348 -28.0347 -28.0345 -28.0344 -24.6649 -24.6490 -24.6456 -24.6280 -22.6710 -22.6629 -22.6405 -22.6309 -22.5366 -22.5312 -22.5030 -22.4818 -9.7684 -9.7670 -9.5060 -9.4801 -9.3669 -9.3540 -9.2552 -9.1440 -9.1175 -9.1052 -9.0389 -8.9783 -8.9055 -8.8574 -8.8027 -8.7431 -8.6164 -8.6122 -8.5256 -8.5210 -8.3250 -8.2810 -8.2558 -8.2390 2.0444 2.0452 2.2701 2.2920 2.5394 2.5532 2.5772 2.5844 2.7035 2.7673 2.9481 2.9942 3.1439 3.2580 3.4636 3.4759 3.5750 3.5759 3.8343 3.8489 3.8734 3.8877 4.0345 4.0506 4.0924 4.1124 4.2490 4.2887 4.3242 4.3622 4.7303 4.7428 4.8958 4.9609 5.0574 5.1069 5.1189 5.1316 5.2242 5.2411 5.2924 5.3230 5.6070 5.6105 5.6312 5.6475 5.8473 5.8699 6.0270 6.0802 6.1913 6.1945 6.3198 6.3705 6.5357 6.5454 6.6163 6.6247 6.6517 6.6553 6.7992 6.8149 6.8569 6.8722 6.9126 6.9159 7.0267 7.0374 7.1509 7.1532 7.3541 7.3567 10.6353 10.6439 10.7761 10.8036 11.1636 11.2817 11.4768 11.5442 11.5551 11.5644 11.6495 11.6666 11.9238 11.9996 12.0003 12.0999 12.3503 12.3670 12.3926 12.5159 12.6242 12.7603 12.8043 12.8563 14.2628 14.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 24202 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0124 -47.0124 -47.0124 -47.0124 -37.7626 -37.7626 -37.7626 -37.7626 -35.1279 -35.1279 -35.1279 -35.1279 -28.2093 -28.2093 -28.2091 -28.2091 -28.0350 -28.0350 -28.0347 -28.0347 -24.6541 -24.6541 -24.6403 -24.6403 -22.6670 -22.6670 -22.6392 -22.6392 -22.5269 -22.5269 -22.4971 -22.4971 -9.6559 -9.6559 -9.6485 -9.6485 -9.2641 -9.2641 -9.2120 -9.2120 -9.1350 -9.1350 -8.9870 -8.9870 -8.9244 -8.9244 -8.7518 -8.7518 -8.5624 -8.5624 -8.4769 -8.4769 -8.3524 -8.3524 -8.3031 -8.3031 2.1927 2.1927 2.2307 2.2307 2.4202 2.4202 2.4832 2.4832 2.7794 2.7794 2.8973 2.8973 3.3708 3.3708 3.4571 3.4571 3.5606 3.5606 3.5770 3.5770 4.0108 4.0108 4.0647 4.0647 4.3325 4.3325 4.3943 4.3943 4.4558 4.4558 4.4804 4.4804 4.8286 4.8286 4.8717 4.8717 5.1919 5.1919 5.2238 5.2238 5.3448 5.3448 5.3861 5.3861 5.8733 5.8733 5.9171 5.9171 6.1948 6.1948 6.2705 6.2705 6.3507 6.3507 6.4369 6.4369 6.6136 6.6136 6.6371 6.6371 6.7550 6.7550 6.7601 6.7601 7.0471 7.0471 7.0767 7.0767 7.2528 7.2528 7.2579 7.2579 10.8622 10.8622 10.9875 10.9875 11.0585 11.0585 11.1536 11.1536 11.7063 11.7063 11.7613 11.7613 11.9289 11.9289 12.1232 12.1232 12.2940 12.2940 12.4672 12.4672 12.5435 12.5435 12.6815 12.6815 14.7625 14.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1683 ( 24212 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0124 -47.0124 -47.0124 -47.0124 -37.7626 -37.7626 -37.7626 -37.7626 -35.1279 -35.1279 -35.1279 -35.1279 -28.2093 -28.2093 -28.2091 -28.2091 -28.0350 -28.0350 -28.0347 -28.0347 -24.6541 -24.6541 -24.6403 -24.6403 -22.6670 -22.6670 -22.6392 -22.6392 -22.5269 -22.5269 -22.4971 -22.4971 -9.6495 -9.6495 -9.6419 -9.6419 -9.2684 -9.2684 -9.2025 -9.2025 -9.1447 -9.1447 -9.0191 -9.0191 -8.9197 -8.9197 -8.7547 -8.7547 -8.5566 -8.5566 -8.4752 -8.4752 -8.3449 -8.3449 -8.2952 -8.2952 2.1769 2.1769 2.2171 2.2171 2.4205 2.4205 2.4801 2.4801 2.8304 2.8304 2.9360 2.9360 3.2451 3.2451 3.2823 3.2823 3.6279 3.6279 3.6807 3.6807 3.9877 3.9877 4.0452 4.0452 4.3567 4.3567 4.3797 4.3797 4.5648 4.5648 4.6282 4.6282 4.8919 4.8919 4.9150 4.9150 5.1328 5.1328 5.1826 5.1826 5.2915 5.2915 5.3467 5.3467 5.8736 5.8736 5.8970 5.8970 6.1546 6.1546 6.2597 6.2597 6.3639 6.3639 6.4059 6.4059 6.6080 6.6080 6.6421 6.6421 6.8019 6.8019 6.8144 6.8144 6.9913 6.9913 7.0097 7.0097 7.2624 7.2624 7.2655 7.2655 10.8545 10.8545 10.9753 10.9753 11.0850 11.0850 11.1703 11.1703 11.6938 11.6938 11.7581 11.7581 11.9610 11.9610 12.1376 12.1376 12.2719 12.2719 12.4591 12.4591 12.5437 12.5437 12.6787 12.6787 14.7727 14.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 24168 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0123 -47.0123 -47.0123 -47.0123 -37.7626 -37.7626 -37.7626 -37.7626 -35.1279 -35.1279 -35.1279 -35.1279 -28.2093 -28.2093 -28.2093 -28.2093 -28.0351 -28.0351 -28.0351 -28.0351 -24.6475 -24.6475 -24.6475 -24.6475 -22.6562 -22.6562 -22.6562 -22.6562 -22.5094 -22.5094 -22.5094 -22.5094 -9.6837 -9.6837 -9.6837 -9.6837 -9.1917 -9.1917 -9.1917 -9.1917 -9.0515 -9.0515 -9.0515 -9.0515 -8.8180 -8.8180 -8.8180 -8.8180 -8.5898 -8.5898 -8.5898 -8.5898 -8.2904 -8.2904 -8.2904 -8.2904 2.0767 2.0767 2.0767 2.0767 2.4684 2.4684 2.4684 2.4684 2.8442 2.8442 2.8442 2.8442 3.4948 3.4948 3.4948 3.4948 3.6049 3.6049 3.6049 3.6049 4.0059 4.0059 4.0059 4.0059 4.2849 4.2849 4.2849 4.2849 4.6557 4.6557 4.6557 4.6557 4.7100 4.7100 4.7100 4.7100 5.2365 5.2365 5.2365 5.2365 5.3955 5.3955 5.3955 5.3955 5.7272 5.7272 5.7272 5.7272 6.2802 6.2802 6.2802 6.2802 6.3890 6.3890 6.3890 6.3890 6.6726 6.6726 6.6726 6.6726 6.8512 6.8512 6.8512 6.8512 7.0424 7.0424 7.0424 7.0424 7.3015 7.3015 7.3015 7.3015 11.2234 11.2234 11.2234 11.2234 11.3463 11.3463 11.3463 11.3463 11.4554 11.4554 11.4554 11.4554 11.7823 11.7823 11.7823 11.7823 12.3247 12.3247 12.3247 12.3247 12.5797 12.5797 12.5797 12.5797 14.9732 14.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1683 ( 24240 PWs) bands (ev): -66.3014 -66.3014 -66.3014 -66.3014 -47.0124 -47.0124 -47.0124 -47.0124 -37.7626 -37.7626 -37.7626 -37.7626 -35.1279 -35.1279 -35.1279 -35.1279 -28.2093 -28.2093 -28.2093 -28.2093 -28.0351 -28.0351 -28.0351 -28.0351 -24.6475 -24.6475 -24.6475 -24.6475 -22.6562 -22.6562 -22.6562 -22.6562 -22.5094 -22.5094 -22.5094 -22.5094 -9.6788 -9.6788 -9.6788 -9.6788 -9.1926 -9.1926 -9.1926 -9.1926 -9.0537 -9.0537 -9.0537 -9.0537 -8.8332 -8.8332 -8.8332 -8.8332 -8.5851 -8.5851 -8.5851 -8.5851 -8.2812 -8.2812 -8.2812 -8.2812 2.0678 2.0678 2.0678 2.0678 2.5002 2.5002 2.5002 2.5002 2.8635 2.8635 2.8635 2.8635 3.3893 3.3893 3.3893 3.3893 3.4797 3.4797 3.4797 3.4797 4.0132 4.0132 4.0132 4.0132 4.5497 4.5497 4.5497 4.5497 4.7070 4.7070 4.7070 4.7070 4.8272 4.8272 4.8272 4.8272 5.1092 5.1092 5.1092 5.1092 5.2917 5.2917 5.2917 5.2917 5.7234 5.7234 5.7234 5.7234 6.2736 6.2736 6.2736 6.2736 6.4222 6.4222 6.4222 6.4222 6.6552 6.6552 6.6552 6.6552 6.8550 6.8550 6.8550 6.8550 6.9418 6.9418 6.9418 6.9418 7.3564 7.3564 7.3564 7.3564 11.2298 11.2298 11.2298 11.2298 11.3721 11.3721 11.3721 11.3721 11.4476 11.4476 11.4476 11.4476 11.7845 11.7845 11.7845 11.7845 12.3006 12.3006 12.3006 12.3006 12.5823 12.5823 12.5823 12.5823 15.0218 15.0218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9629 ev ! total energy = -972.75013014 Ry Harris-Foulkes estimate = -972.75013014 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -384.92537955 Ry hartree contribution = 253.68464493 Ry xc contribution = -214.20997492 Ry ewald contribution = -627.29942060 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 43 iterations Writing output data file LiNbWO6.save init_run : 17.28s CPU 10.90s WALL ( 1 calls) electrons : 1580.59s CPU 1099.84s WALL ( 1 calls) Called by init_run: wfcinit : 15.39s CPU 9.80s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 1202.27s CPU 904.22s WALL ( 43 calls) sum_band : 359.08s CPU 185.48s WALL ( 43 calls) v_of_rho : 1.20s CPU 0.61s WALL ( 44 calls) v_h : 0.12s CPU 0.05s WALL ( 44 calls) v_xc : 1.08s CPU 0.57s WALL ( 44 calls) newd : 16.62s CPU 8.74s WALL ( 44 calls) mix_rho : 1.68s CPU 0.86s WALL ( 43 calls) Called by c_bands: init_us_2 : 4.51s CPU 2.31s WALL ( 1740 calls) cegterg : 1159.63s CPU 881.54s WALL ( 860 calls) Called by sum_band: sum_band:bec : 19.75s CPU 9.97s WALL ( 860 calls) addusdens : 7.14s CPU 4.55s WALL ( 43 calls) Called by *egterg: h_psi : 836.80s CPU 570.97s WALL ( 3171 calls) s_psi : 39.70s CPU 35.53s WALL ( 3171 calls) g_psi : 0.79s CPU 0.75s WALL ( 2291 calls) cdiaghg : 170.47s CPU 170.05s WALL ( 3151 calls) cegterg:over : 38.43s CPU 38.40s WALL ( 2291 calls) cegterg:upda : 28.16s CPU 27.88s WALL ( 2291 calls) cegterg:last : 13.75s CPU 13.69s WALL ( 879 calls) cdiaghg:chol : 6.45s CPU 6.66s WALL ( 3151 calls) cdiaghg:inve : 5.45s CPU 5.34s WALL ( 3151 calls) cdiaghg:para : 12.12s CPU 12.37s WALL ( 6302 calls) Called by h_psi: h_psi:vloc : 745.23s CPU 495.19s WALL ( 3171 calls) h_psi:vnl : 88.25s CPU 73.34s WALL ( 3171 calls) add_vuspsi : 39.78s CPU 33.61s WALL ( 3171 calls) General routines calbec : 91.09s CPU 61.45s WALL ( 4031 calls) fft : 3.71s CPU 1.94s WALL ( 832 calls) fftw : 995.94s CPU 620.72s WALL ( 1509488 calls) Parallel routines fft_scatter : 680.92s CPU 451.51s WALL ( 1510320 calls) PWSCF : 26m58.60s CPU 19m 6.47s WALL This run was terminated on: 17:23:53 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=