Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 12 3 3583 880 133 Max 32 13 4 3600 913 152 Sum 2285 885 261 258367 64343 10223 bravais-lattice index = 14 lattice parameter (alat) = 8.2203 a.u. unit-cell volume = 1753.2569 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.220308 celldm(2)= 1.000000 celldm(3)= 3.156322 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 3.156322 ) 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 0.316824 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 I 7.00 126.90450 I( 1.00) Au 11.00 196.96660 Au( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5781609 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5781609 ) 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 =( 0.5000000 ) ( -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5781609 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5781609 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5781609 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5781609 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 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 = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5781609 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5781609 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 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] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 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 0.1056082), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1056082), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1056082), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1056082), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1056082), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1056082), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1056082), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1056082), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1056082), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1056082), 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: 258367 G-vectors FFT dimensions: ( 54, 54, 180) Smooth grid: 64343 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 236, 86) NL pseudopotentials 0.49 Mb ( 118, 272) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3586) G-vector shells 0.01 Mb ( 1809) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 236, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 71.99925, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 4.3 total cpu time spent up to now is 22.4 secs total energy = -473.82395458 Ry Harris-Foulkes estimate = -473.99213178 Ry estimated scf accuracy < 0.24221854 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -473.84057904 Ry Harris-Foulkes estimate = -474.01724060 Ry estimated scf accuracy < 0.35602762 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.5 total cpu time spent up to now is 35.8 secs total energy = -473.92034885 Ry Harris-Foulkes estimate = -473.93395851 Ry estimated scf accuracy < 0.02875167 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 2.8 total cpu time spent up to now is 41.9 secs total energy = -473.92798379 Ry Harris-Foulkes estimate = -473.92807301 Ry estimated scf accuracy < 0.00056551 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 5.2 total cpu time spent up to now is 51.7 secs total energy = -473.92859306 Ry Harris-Foulkes estimate = -473.92878793 Ry estimated scf accuracy < 0.00046614 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 1.4 total cpu time spent up to now is 56.4 secs total energy = -473.92858247 Ry Harris-Foulkes estimate = -473.92862818 Ry estimated scf accuracy < 0.00007165 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-08, avg # of iterations = 4.1 total cpu time spent up to now is 64.8 secs total energy = -473.92861879 Ry Harris-Foulkes estimate = -473.92863186 Ry estimated scf accuracy < 0.00002532 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 70.9 secs total energy = -473.92862310 Ry Harris-Foulkes estimate = -473.92862311 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 80.3 secs total energy = -473.92862357 Ry Harris-Foulkes estimate = -473.92862358 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 3.9 total cpu time spent up to now is 88.1 secs total energy = -473.92862357 Ry Harris-Foulkes estimate = -473.92862359 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 1.9 total cpu time spent up to now is 93.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8041 PWs) bands (ev): -7.6042 -7.6042 -7.3117 -7.3117 -7.1352 -7.1352 -6.7619 -6.7619 -0.5079 -0.5079 0.0429 0.0429 0.5658 0.5658 0.6074 0.6074 0.9326 0.9326 0.9572 0.9572 1.2279 1.2279 1.2618 1.2618 1.4856 1.4856 1.5702 1.5702 2.0504 2.0504 2.3597 2.3597 2.3793 2.3793 2.5088 2.5088 2.5196 2.5196 3.0783 3.0783 3.3078 3.3078 3.3331 3.3331 3.3797 3.3797 3.4898 3.4898 3.5140 3.5140 3.7961 3.7961 4.1048 4.1048 4.1112 4.1112 4.4072 4.4072 4.7032 4.7032 4.7265 4.7265 4.7408 4.7408 5.0712 5.0712 5.2176 5.2176 5.9590 5.9590 6.2111 6.2111 7.9185 7.9185 8.2077 8.2077 8.6053 8.6053 9.3334 9.3334 9.3568 9.3568 9.5664 9.5664 10.8091 10.8091 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 0.1056 ( 8062 PWs) bands (ev): -7.5593 -7.5593 -7.4353 -7.4353 -6.9919 -6.9919 -6.8275 -6.8275 -0.3872 -0.3872 -0.1144 -0.1144 0.5728 0.5728 0.5913 0.5913 0.9362 0.9362 0.9478 0.9478 1.2313 1.2313 1.2459 1.2459 1.4918 1.4918 1.5207 1.5207 2.2868 2.2868 2.3523 2.3523 2.4505 2.4505 2.5097 2.5097 2.5153 2.5153 2.8633 2.8633 3.3236 3.3236 3.3317 3.3317 3.4567 3.4567 3.4996 3.4996 3.5268 3.5268 3.7148 3.7148 4.1162 4.1162 4.1216 4.1216 4.3727 4.3727 4.5501 4.5501 4.7208 4.7208 4.7294 4.7294 5.1917 5.1917 5.2907 5.2907 5.9926 5.9926 6.1309 6.1309 7.9801 7.9801 8.3245 8.3245 8.5815 8.5815 9.0821 9.0821 9.5145 9.5145 9.5236 9.5236 10.8108 10.8108 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 0.1667-0.0000 ( 8077 PWs) bands (ev): -7.5259 -7.5259 -7.2637 -7.2637 -7.1096 -7.1096 -6.7884 -6.7884 -0.3474 -0.3474 0.1185 0.1185 0.4710 0.4710 0.5950 0.5950 1.0225 1.0225 1.0494 1.0494 1.3256 1.3256 1.3563 1.3563 1.5473 1.5473 1.5590 1.5590 1.9015 1.9015 2.2333 2.2333 2.3908 2.3908 2.4202 2.4202 2.5379 2.5379 2.6780 2.6780 3.2434 3.2434 3.3749 3.3749 3.4051 3.4051 3.5451 3.5451 3.6009 3.6009 3.7676 3.7676 3.9478 3.9478 4.0968 4.0968 4.4273 4.4273 4.4983 4.4983 4.5064 4.5064 4.7011 4.7011 4.8848 4.8848 5.0677 5.0677 5.4816 5.4816 5.8363 5.8363 8.2667 8.2667 8.5330 8.5330 8.8184 8.8184 9.0758 9.0758 9.2986 9.2986 9.4767 9.4767 11.2556 11.2556 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 0.1667 0.1056 ( 8072 PWs) bands (ev): -7.4855 -7.4855 -7.3741 -7.3741 -6.9847 -6.9847 -6.8439 -6.8439 -0.2565 -0.2565 -0.0346 -0.0346 0.5160 0.5160 0.6049 0.6049 1.0276 1.0276 1.0449 1.0449 1.3270 1.3270 1.3510 1.3510 1.5473 1.5473 1.5605 1.5605 1.9818 1.9818 2.1643 2.1643 2.3742 2.3742 2.4332 2.4332 2.5582 2.5582 2.6343 2.6343 3.2410 3.2410 3.3848 3.3848 3.4069 3.4069 3.5549 3.5549 3.6158 3.6158 3.7705 3.7705 3.9770 3.9770 4.0799 4.0799 4.4311 4.4311 4.4949 4.4949 4.5257 4.5257 4.6479 4.6479 4.9035 4.9035 5.0402 5.0402 5.5702 5.5702 5.7554 5.7554 8.3290 8.3290 8.5312 8.5312 8.7192 8.7192 8.9079 8.9079 9.4507 9.4507 9.5833 9.5833 11.3148 11.3149 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 0.3333-0.0000 ( 8075 PWs) bands (ev): -7.3227 -7.3227 -7.1558 -7.1558 -7.0652 -7.0652 -6.8871 -6.8871 0.0748 0.0748 0.2050 0.2050 0.2630 0.2630 0.6280 0.6280 1.2061 1.2061 1.2662 1.2662 1.4625 1.4625 1.5078 1.5078 1.5608 1.5608 1.6311 1.6311 1.7575 1.7575 1.8339 1.8339 2.1429 2.1429 2.3543 2.3543 2.6563 2.6563 2.6972 2.6972 2.9660 2.9660 3.1288 3.1288 3.4509 3.4509 3.5037 3.5037 3.5817 3.5817 3.6543 3.6543 3.8815 3.8815 3.9987 3.9987 4.0346 4.0346 4.2190 4.2190 4.2543 4.2543 4.5239 4.5239 4.7066 4.7066 4.8250 4.8250 5.1533 5.1533 5.3947 5.3947 7.8604 7.8604 8.2285 8.2285 8.5771 8.5771 8.7531 8.7531 10.1620 10.1620 10.5322 10.5322 12.2468 12.2475 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 0.3333 0.1056 ( 8089 PWs) bands (ev): -7.2962 -7.2962 -7.2248 -7.2248 -6.9934 -6.9934 -6.9164 -6.9164 0.0550 0.0550 0.1089 0.1089 0.4335 0.4335 0.6117 0.6117 1.2221 1.2221 1.2571 1.2571 1.4438 1.4438 1.5007 1.5007 1.5393 1.5393 1.5780 1.5780 1.7432 1.7432 1.8486 1.8486 2.2159 2.2159 2.3140 2.3140 2.6399 2.6399 2.7156 2.7156 3.0000 3.0000 3.1220 3.1220 3.4586 3.4586 3.4968 3.4968 3.6189 3.6189 3.6635 3.6635 3.8780 3.8780 3.9557 3.9557 4.0493 4.0493 4.1656 4.1656 4.3284 4.3284 4.4434 4.4434 4.6809 4.6809 4.8924 4.8924 5.2037 5.2037 5.3375 5.3375 7.8461 7.8461 8.1776 8.1776 8.5745 8.5745 8.8747 8.8747 10.1930 10.1930 10.3797 10.3797 12.3786 12.3788 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 = 0.0000-0.5000 0.0000 ( 8064 PWs) bands (ev): -7.0786 -7.0786 -7.0786 -7.0786 -7.0711 -7.0711 -7.0711 -7.0711 0.1727 0.1727 0.1727 0.1727 0.5548 0.5548 0.5548 0.5548 1.2421 1.2421 1.2421 1.2421 1.4225 1.4225 1.4225 1.4225 1.6581 1.6581 1.6581 1.6581 1.7256 1.7256 1.7256 1.7256 2.4541 2.4541 2.4541 2.4541 2.5875 2.5875 2.5875 2.5875 3.0881 3.0881 3.0881 3.0881 3.2732 3.2732 3.2732 3.2732 3.5968 3.5968 3.5968 3.5968 3.6481 3.6481 3.6481 3.6481 3.9654 3.9654 3.9654 3.9654 4.3084 4.3084 4.3084 4.3084 4.9022 4.9022 4.9022 4.9022 5.1128 5.1128 5.1128 5.1128 7.6210 7.6210 7.6210 7.6210 8.7562 8.7562 8.7562 8.7562 11.3505 11.3505 11.3505 11.3505 11.7986 11.7986 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 = 0.0000-0.5000 0.1056 ( 8062 PWs) bands (ev): -7.0767 -7.0767 -7.0767 -7.0767 -7.0729 -7.0729 -7.0729 -7.0729 0.2479 0.2479 0.2479 0.2479 0.4317 0.4317 0.4317 0.4317 1.3123 1.3123 1.3123 1.3123 1.3996 1.3996 1.3996 1.3996 1.6755 1.6755 1.6755 1.6755 1.7102 1.7102 1.7102 1.7102 2.4923 2.4923 2.4923 2.4923 2.5594 2.5594 2.5594 2.5594 3.1173 3.1173 3.1173 3.1173 3.2485 3.2485 3.2485 3.2485 3.6110 3.6110 3.6110 3.6110 3.6373 3.6373 3.6373 3.6373 4.0286 4.0286 4.0286 4.0286 4.1991 4.1991 4.1991 4.1991 4.9286 4.9286 4.9286 4.9286 5.0695 5.0695 5.0695 5.0695 7.9069 7.9069 7.9069 7.9069 8.4679 8.4679 8.4679 8.4679 11.3835 11.3835 11.3840 11.3842 11.6306 11.6306 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 = 0.1667 0.1667-0.0000 ( 8094 PWs) bands (ev): -7.4621 -7.4621 -7.2093 -7.2093 -7.0927 -7.0927 -6.7979 -6.7979 -0.2442 -0.2442 0.2146 0.2146 0.4630 0.4630 0.5024 0.5024 1.0842 1.0842 1.1086 1.1086 1.3631 1.3631 1.4309 1.4309 1.5081 1.5081 1.6719 1.6719 1.7403 1.7403 2.2857 2.2857 2.3327 2.3327 2.3817 2.3817 2.5534 2.5534 2.6165 2.6165 3.2140 3.2140 3.3413 3.3413 3.3500 3.3500 3.4160 3.4160 3.5879 3.5879 3.6933 3.6933 3.8680 3.8680 4.0273 4.0273 4.1871 4.1871 4.2081 4.2081 4.4686 4.4686 4.7245 4.7245 4.7401 4.7401 5.0450 5.0450 5.5429 5.5429 5.6008 5.6008 8.4423 8.4423 8.6517 8.6517 8.8521 8.8521 8.9134 8.9134 9.2654 9.2654 9.6250 9.6250 10.9623 10.9623 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 = 0.1667 0.1667 0.1056 ( 8061 PWs) bands (ev): -7.4344 -7.4344 -7.2992 -7.2992 -6.9938 -6.9938 -6.8348 -6.8348 -0.2171 -0.2171 0.1268 0.1268 0.4758 0.4758 0.5621 0.5621 1.0934 1.0934 1.1056 1.1056 1.3623 1.3623 1.4293 1.4293 1.5115 1.5115 1.6931 1.6931 1.7441 1.7441 2.2627 2.2627 2.2825 2.2825 2.3780 2.3780 2.4957 2.4957 2.6688 2.6688 3.1638 3.1638 3.3338 3.3338 3.3629 3.3629 3.4462 3.4462 3.5785 3.5785 3.7813 3.7813 3.8615 3.8615 4.0549 4.0549 4.1939 4.1939 4.2124 4.2124 4.4292 4.4292 4.6875 4.6875 4.8650 4.8650 4.9901 4.9901 5.4941 5.4941 5.5821 5.5821 8.4601 8.4601 8.6028 8.6028 8.8555 8.8555 9.0006 9.0006 9.2162 9.2162 9.6021 9.6021 11.1542 11.1542 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 = 0.1667 0.3333-0.0000 ( 8058 PWs) bands (ev): -7.3048 -7.3048 -7.0802 -7.0802 -7.0767 -7.0767 -6.8423 -6.8423 -0.0067 -0.0067 0.2559 0.2559 0.3795 0.3795 0.5153 0.5153 1.1871 1.1871 1.2694 1.2694 1.3653 1.3653 1.4989 1.4989 1.5653 1.5653 1.5898 1.5898 1.8289 1.8289 1.9559 1.9559 2.1748 2.1748 2.4341 2.4341 2.6330 2.6330 2.7636 2.7636 2.9198 2.9198 3.0617 3.0617 3.2929 3.2929 3.4586 3.4586 3.5203 3.5203 3.5880 3.5880 3.7637 3.7637 3.8844 3.8844 3.9424 3.9424 4.0070 4.0070 4.2795 4.2795 4.6093 4.6093 4.8051 4.8051 4.8597 4.8597 5.2468 5.2468 5.3980 5.3980 8.0727 8.0727 8.2596 8.2596 8.5206 8.5206 8.7295 8.7295 9.6606 9.6606 10.1828 10.1828 11.7612 11.7612 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 = 0.1667 0.3333 0.1056 ( 8071 PWs) bands (ev): -7.3000 -7.3000 -7.1225 -7.1225 -7.0362 -7.0362 -6.8452 -6.8452 -0.0520 -0.0520 0.2893 0.2893 0.4154 0.4154 0.5213 0.5213 1.1872 1.1872 1.2598 1.2598 1.3483 1.3483 1.4997 1.4997 1.5553 1.5553 1.5895 1.5895 1.8269 1.8269 1.9417 1.9417 2.2081 2.2081 2.4018 2.4018 2.6262 2.6262 2.7569 2.7569 2.9266 2.9266 3.0760 3.0760 3.2975 3.2975 3.4524 3.4524 3.5204 3.5204 3.6169 3.6169 3.7370 3.7370 3.8776 3.8776 3.9866 3.9866 4.0479 4.0479 4.3061 4.3061 4.4943 4.4943 4.7413 4.7413 4.8977 4.8977 5.2812 5.2812 5.4202 5.4202 8.0875 8.0875 8.2395 8.2395 8.3779 8.3779 8.8629 8.8629 9.7189 9.7189 10.1903 10.1903 11.6420 11.6420 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 = 0.1667-0.5000 0.0000 ( 8052 PWs) bands (ev): -7.1463 -7.1463 -7.1461 -7.1461 -6.9396 -6.9396 -6.9394 -6.9394 0.1100 0.1100 0.1539 0.1539 0.4548 0.4548 0.5447 0.5447 1.2301 1.2301 1.2325 1.2325 1.4437 1.4437 1.4885 1.4885 1.6129 1.6129 1.6287 1.6287 1.7581 1.7581 1.8141 1.8141 2.2673 2.2673 2.3463 2.3463 2.6209 2.6209 2.6351 2.6351 3.0138 3.0138 3.0653 3.0653 3.2768 3.2768 3.2941 3.2941 3.6468 3.6468 3.6822 3.6822 3.7362 3.7362 3.7709 3.7709 3.9230 3.9230 3.9286 3.9286 4.2006 4.2006 4.2832 4.2832 4.8764 4.8764 4.9398 4.9398 5.0340 5.0340 5.1335 5.1335 7.7702 7.7702 7.9151 7.9151 8.5266 8.5266 8.6021 8.6021 10.5254 10.5254 10.6303 10.6303 11.0530 11.0530 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 = 0.1667-0.5000 0.1056 ( 8060 PWs) bands (ev): -7.1463 -7.1463 -7.1462 -7.1462 -6.9396 -6.9396 -6.9395 -6.9395 0.1630 0.1630 0.1992 0.1992 0.3892 0.3892 0.4459 0.4459 1.2237 1.2237 1.2255 1.2255 1.5193 1.5193 1.5300 1.5300 1.6365 1.6365 1.6488 1.6488 1.7482 1.7482 1.7834 1.7834 2.2727 2.2727 2.3157 2.3157 2.6238 2.6238 2.6300 2.6300 3.0331 3.0331 3.0588 3.0588 3.2788 3.2788 3.2883 3.2883 3.6519 3.6519 3.6716 3.6716 3.7258 3.7258 3.7430 3.7430 3.9274 3.9274 3.9307 3.9307 4.2205 4.2205 4.2598 4.2598 4.8776 4.8776 4.9123 4.9123 5.0749 5.0749 5.1203 5.1203 7.9176 7.9176 8.0210 8.0210 8.3721 8.3721 8.4407 8.4407 10.5748 10.5748 10.6205 10.6205 11.1685 11.1691 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 = 0.3333 0.3333-0.0000 ( 8024 PWs) bands (ev): -7.2411 -7.2411 -7.1079 -7.1079 -6.9167 -6.9167 -6.7766 -6.7766 -0.0016 -0.0016 0.2348 0.2348 0.3002 0.3002 0.4242 0.4242 1.1247 1.1247 1.1534 1.1534 1.4409 1.4409 1.4687 1.4687 1.5525 1.5525 1.6576 1.6576 1.8405 1.8405 2.0862 2.0862 2.3035 2.3035 2.4514 2.4514 2.6537 2.6537 2.7289 2.7289 2.8312 2.8312 3.0036 3.0036 3.2725 3.2725 3.2816 3.2816 3.4153 3.4153 3.4640 3.4640 3.6947 3.6947 3.7255 3.7255 3.8396 3.8396 3.9516 3.9516 4.1923 4.1923 4.6578 4.6578 4.8334 4.8334 4.9898 4.9898 5.2782 5.2782 5.7428 5.7428 7.9621 7.9621 8.0902 8.0902 8.5345 8.5345 8.6045 8.6045 9.0565 9.0565 9.1477 9.1477 10.3042 10.3042 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 = 0.3333 0.3333 0.1056 ( 8045 PWs) bands (ev): -7.2450 -7.2450 -7.0950 -7.0950 -6.9333 -6.9333 -6.7689 -6.7689 -0.0296 -0.0296 0.2640 0.2640 0.3107 0.3107 0.4230 0.4230 1.1173 1.1173 1.1382 1.1382 1.4434 1.4434 1.4776 1.4776 1.5649 1.5649 1.6589 1.6589 1.8410 1.8410 2.1147 2.1147 2.2936 2.2936 2.4062 2.4062 2.6105 2.6105 2.7629 2.7629 2.8220 2.8220 3.0007 3.0007 3.2747 3.2747 3.2904 3.2904 3.4160 3.4160 3.4788 3.4788 3.6865 3.6865 3.7344 3.7344 3.8629 3.8629 3.9613 3.9613 4.2453 4.2453 4.5660 4.5660 4.7714 4.7714 5.0083 5.0083 5.3548 5.3548 5.7222 5.7222 7.8480 7.8480 8.2155 8.2155 8.5989 8.5989 8.7705 8.7705 8.9111 8.9111 9.0355 9.0355 10.1831 10.1831 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 = 0.3333-0.5000 0.0000 ( 8036 PWs) bands (ev): -7.1623 -7.1623 -7.1622 -7.1622 -6.7914 -6.7914 -6.7912 -6.7912 0.0614 0.0614 0.1055 0.1055 0.2819 0.2819 0.3466 0.3466 1.0719 1.0719 1.0975 1.0975 1.4907 1.4907 1.5573 1.5573 1.6174 1.6174 1.6185 1.6185 1.8621 1.8621 1.8973 1.8973 2.4348 2.4348 2.5095 2.5095 2.6777 2.6777 2.7562 2.7562 2.8839 2.8839 2.9241 2.9241 3.2270 3.2270 3.2373 3.2373 3.3976 3.3976 3.4104 3.4104 3.5663 3.5663 3.6084 3.6084 3.8741 3.8741 3.8953 3.8953 4.5546 4.5546 4.6035 4.6035 4.9637 4.9637 5.0026 5.0026 5.4453 5.4453 5.4581 5.4581 7.7963 7.7963 7.8945 7.8945 8.4144 8.4144 8.5625 8.5625 8.8996 8.8996 9.1159 9.1159 9.7398 9.7398 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 = 0.3333-0.5000 0.1056 ( 8026 PWs) bands (ev): -7.1623 -7.1623 -7.1622 -7.1622 -6.7914 -6.7914 -6.7913 -6.7913 0.0884 0.0884 0.1167 0.1167 0.2676 0.2676 0.3060 0.3060 1.0775 1.0775 1.0897 1.0897 1.5046 1.5046 1.5350 1.5350 1.6171 1.6171 1.6177 1.6177 1.9241 1.9241 1.9493 1.9493 2.4031 2.4031 2.4423 2.4423 2.6758 2.6758 2.7036 2.7036 2.9131 2.9131 2.9280 2.9280 3.2370 3.2370 3.2409 3.2409 3.4354 3.4354 3.4470 3.4470 3.5487 3.5487 3.5887 3.5887 3.8813 3.8813 3.8917 3.8917 4.4911 4.4911 4.5185 4.5185 5.0652 5.0652 5.0841 5.0841 5.4305 5.4305 5.4365 5.4365 7.8218 7.8218 7.8838 7.8838 8.3472 8.3472 8.4426 8.4426 9.0422 9.0422 9.1504 9.1504 9.7803 9.7803 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 =-0.5000-0.5000 0.0000 ( 8000 PWs) bands (ev): -7.1607 -7.1607 -7.1607 -7.1607 -6.7243 -6.7243 -6.7243 -6.7243 0.0759 0.0759 0.0759 0.0759 0.1913 0.1913 0.1913 0.1913 1.0000 1.0000 1.0000 1.0000 1.4992 1.4992 1.4992 1.4992 1.5515 1.5515 1.5515 1.5515 2.1288 2.1288 2.1288 2.1288 2.6472 2.6472 2.6472 2.6472 2.7723 2.7723 2.7723 2.7723 2.8875 2.8875 2.8875 2.8875 3.0438 3.0438 3.0438 3.0438 3.2465 3.2465 3.2465 3.2465 3.4010 3.4010 3.4010 3.4010 3.9042 3.9042 3.9042 3.9042 4.7429 4.7429 4.7429 4.7429 5.1945 5.1945 5.1945 5.1945 5.7834 5.7834 5.7834 5.7834 7.6652 7.6652 7.6652 7.6652 7.9667 7.9667 7.9667 7.9667 8.8088 8.8088 8.8088 8.8088 9.4298 9.4298 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 =-0.5000-0.5000 0.1056 ( 7980 PWs) bands (ev): -7.1607 -7.1607 -7.1607 -7.1607 -6.7243 -6.7243 -6.7243 -6.7243 0.0750 0.0750 0.0750 0.0750 0.1890 0.1890 0.1890 0.1890 1.0151 1.0151 1.0151 1.0151 1.5034 1.5034 1.5034 1.5034 1.5515 1.5515 1.5515 1.5515 2.0784 2.0784 2.0784 2.0784 2.6044 2.6044 2.6044 2.6044 2.7277 2.7277 2.7277 2.7277 3.0068 3.0068 3.0068 3.0068 3.1218 3.1218 3.1218 3.1218 3.2436 3.2436 3.2436 3.2436 3.3958 3.3958 3.3958 3.3958 3.8946 3.8946 3.8946 3.8946 4.5588 4.5588 4.5588 4.5588 5.2952 5.2952 5.2952 5.2952 5.7886 5.7886 5.7886 5.7886 7.8373 7.8373 7.8373 7.8373 8.1127 8.1127 8.1127 8.1127 8.5767 8.5767 8.5767 8.5767 9.1528 9.1528 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 6.7705 ev ! total energy = -473.92862357 Ry Harris-Foulkes estimate = -473.92862358 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.14268692 Ry hartree contribution = 115.39058980 Ry xc contribution = -190.19652660 Ry ewald contribution = -270.97999985 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AuI.save init_run : 2.60s CPU 2.83s WALL ( 1 calls) electrons : 82.66s CPU 85.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.97s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 70.54s CPU 71.59s WALL ( 12 calls) sum_band : 10.25s CPU 11.09s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.74s CPU 2.49s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 500 calls) cegterg : 68.24s CPU 69.17s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.17s WALL ( 240 calls) addusdens : 0.81s CPU 1.51s WALL ( 12 calls) Called by *egterg: h_psi : 41.40s CPU 42.17s WALL ( 1039 calls) s_psi : 5.05s CPU 5.06s WALL ( 1039 calls) g_psi : 0.06s CPU 0.06s WALL ( 779 calls) cdiaghg : 16.98s CPU 16.78s WALL ( 999 calls) cegterg:over : 2.77s CPU 2.85s WALL ( 779 calls) cegterg:upda : 1.48s CPU 1.69s WALL ( 779 calls) cegterg:last : 0.80s CPU 0.86s WALL ( 278 calls) cdiaghg:chol : 0.86s CPU 0.76s WALL ( 999 calls) cdiaghg:inve : 0.42s CPU 0.52s WALL ( 999 calls) cdiaghg:para : 0.91s CPU 1.03s WALL ( 1998 calls) Called by h_psi: h_psi:vloc : 33.65s CPU 34.57s WALL ( 1039 calls) h_psi:vnl : 7.62s CPU 7.52s WALL ( 1039 calls) add_vuspsi : 4.02s CPU 4.08s WALL ( 1039 calls) General routines calbec : 4.74s CPU 4.53s WALL ( 1279 calls) fft : 0.34s CPU 0.32s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 37.15s CPU 38.15s WALL ( 297048 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 25.10s CPU 25.97s WALL ( 297510 calls) PWSCF : 1m30.42s CPU 1m37.72s WALL This run was terminated on: 20: 7:24 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=