Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 186 84 24 5414 1644 255 Max 187 85 26 5417 1655 257 Sum 6705 3041 877 194923 59397 9219 bravais-lattice index = 14 lattice parameter (alat) = 14.0870 a.u. unit-cell volume = 1322.6319 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 48.0000 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)= 14.086962 celldm(2)= 1.000000 celldm(3)= 0.473137 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.473137 ) 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 2.113553 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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 Hf 12.00 178.49000 Hf( 1.00) In 13.00 114.81800 In( 1.00) Au 11.00 196.96660 Au( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 = 5 180 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 = 6 180 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 ) ( 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 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 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3522588), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7045175), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0567763), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3522588), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7045175), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0567763), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3522588), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7045175), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0567763), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 194923 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 59397 G-vectors FFT dimensions: ( 64, 64, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 424, 142) NL pseudopotentials 1.10 Mb ( 212, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5416) G-vector shells 0.02 Mb ( 2500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.67 Mb ( 424, 568) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 1.47 Mb ( 340, 2, 142) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 117.98645, renormalised to 118.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.7 secs total energy = -1121.18917417 Ry Harris-Foulkes estimate = -1121.99104921 Ry estimated scf accuracy < 1.11757438 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-04, avg # of iterations = 4.3 total cpu time spent up to now is 29.4 secs total energy = -1121.31656913 Ry Harris-Foulkes estimate = -1122.20932140 Ry estimated scf accuracy < 1.85271049 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-04, avg # of iterations = 2.2 total cpu time spent up to now is 36.4 secs total energy = -1121.67052411 Ry Harris-Foulkes estimate = -1121.68392580 Ry estimated scf accuracy < 0.02268811 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.5 total cpu time spent up to now is 50.8 secs total energy = -1121.69465840 Ry Harris-Foulkes estimate = -1121.70627152 Ry estimated scf accuracy < 0.02646471 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58.2 secs total energy = -1121.69866120 Ry Harris-Foulkes estimate = -1121.69925356 Ry estimated scf accuracy < 0.00139988 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.8 total cpu time spent up to now is 68.3 secs total energy = -1121.69910605 Ry Harris-Foulkes estimate = -1121.69912982 Ry estimated scf accuracy < 0.00005097 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 76.3 secs total energy = -1121.69912066 Ry Harris-Foulkes estimate = -1121.69912698 Ry estimated scf accuracy < 0.00001196 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.2 total cpu time spent up to now is 83.6 secs total energy = -1121.69912317 Ry Harris-Foulkes estimate = -1121.69912349 Ry estimated scf accuracy < 0.00000086 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-10, avg # of iterations = 3.2 total cpu time spent up to now is 91.2 secs total energy = -1121.69912336 Ry Harris-Foulkes estimate = -1121.69912337 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 4.9 total cpu time spent up to now is 104.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7419 PWs) bands (ev): -46.9589 -46.9589 -46.9567 -46.9567 -46.9556 -46.9556 -46.9555 -46.9555 -21.2575 -21.2575 -21.2543 -21.2543 -21.2531 -21.2531 -21.2385 -21.2385 -13.5759 -13.5759 -13.5565 -13.5565 -13.5552 -13.5552 -13.5114 -13.5114 -13.4845 -13.4845 -13.4821 -13.4821 -13.4639 -13.4639 -13.4594 -13.4594 0.6971 0.6971 0.7077 0.7077 0.7119 0.7119 0.7169 0.7169 1.5171 1.5171 1.5356 1.5356 1.5377 1.5377 1.5477 1.5477 1.6008 1.6008 1.6072 1.6072 5.8336 5.8336 8.1523 8.1523 8.3798 8.3798 8.4113 8.4113 8.4404 8.4404 8.4723 8.4723 8.5583 8.5583 8.6452 8.6452 8.9131 8.9131 9.0059 9.0059 9.3576 9.3576 9.4328 9.4328 9.5027 9.5027 9.7078 9.7078 10.0603 10.0603 10.0631 10.0631 10.3943 10.3943 10.5499 10.5499 10.5652 10.5652 10.7502 10.7502 10.7627 10.7627 10.8159 10.8159 10.8567 10.8567 11.1940 11.1940 11.8917 11.8917 12.6260 12.6260 13.2446 13.2446 13.3185 13.3185 13.3237 13.3237 15.3507 15.3507 15.8949 15.8949 16.0667 16.0667 16.0911 16.0911 16.2362 16.2362 16.4408 16.4408 16.7122 16.7122 16.9875 16.9875 17.1567 17.1567 17.2150 17.2150 17.8596 17.8596 18.3128 18.3128 18.4133 18.4133 18.6063 18.6063 18.8360 18.8360 18.9767 18.9767 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 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3523 ( 7443 PWs) bands (ev): -46.9576 -46.9576 -46.9557 -46.9557 -46.9545 -46.9545 -46.9544 -46.9544 -21.2622 -21.2622 -21.2607 -21.2607 -21.2581 -21.2581 -21.2446 -21.2446 -13.5723 -13.5723 -13.5555 -13.5555 -13.5531 -13.5531 -13.5308 -13.5308 -13.5153 -13.5153 -13.5080 -13.5080 -13.4913 -13.4913 -13.4707 -13.4707 0.6967 0.6967 0.7096 0.7096 0.7191 0.7191 0.7252 0.7252 1.5214 1.5214 1.5395 1.5395 1.5534 1.5534 1.5638 1.5638 1.5837 1.5837 1.5854 1.5854 6.2601 6.2601 8.2785 8.2785 8.3457 8.3457 8.5015 8.5015 8.5016 8.5016 8.6859 8.6859 8.7235 8.7235 8.8342 8.8342 8.8641 8.8641 9.0906 9.0906 9.5050 9.5050 9.5384 9.5384 9.6833 9.6833 9.7385 9.7385 10.1132 10.1132 10.1378 10.1378 10.3304 10.3304 10.5276 10.5276 10.5772 10.5772 10.7324 10.7324 10.7708 10.7708 10.8796 10.8796 11.0688 11.0688 11.2289 11.2289 11.8925 11.8925 12.6228 12.6228 13.2416 13.2416 13.2445 13.2445 13.8737 13.8737 15.6053 15.6053 15.7084 15.7084 15.8217 15.8217 16.1924 16.1924 16.3831 16.3831 16.4476 16.4476 16.4596 16.4596 16.6428 16.6428 16.8167 16.8167 17.2300 17.2300 17.3814 17.3814 17.3879 17.3879 17.5726 17.5726 18.0199 18.0199 18.6174 18.6174 18.6574 18.6574 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 0.9999 0.9999 0.8188 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7045 ( 7391 PWs) bands (ev): -46.9550 -46.9550 -46.9535 -46.9535 -46.9523 -46.9523 -46.9522 -46.9522 -21.2729 -21.2729 -21.2713 -21.2713 -21.2673 -21.2673 -21.2572 -21.2572 -13.5927 -13.5927 -13.5840 -13.5840 -13.5824 -13.5824 -13.5806 -13.5806 -13.5461 -13.5461 -13.5305 -13.5305 -13.5205 -13.5205 -13.4698 -13.4698 0.6921 0.6921 0.7079 0.7079 0.7299 0.7299 0.7384 0.7384 1.5238 1.5238 1.5418 1.5418 1.5498 1.5498 1.5528 1.5528 1.5967 1.5967 1.6061 1.6061 7.3485 7.3485 8.1578 8.1578 8.3846 8.3846 8.5499 8.5499 8.6441 8.6441 8.7307 8.7307 9.0258 9.0258 9.0818 9.0818 9.0980 9.0980 9.2617 9.2617 9.6161 9.6161 9.8089 9.8089 9.9167 9.9167 10.1051 10.1051 10.3103 10.3103 10.3176 10.3176 10.5311 10.5311 10.5863 10.5863 10.8584 10.8584 10.9422 10.9422 11.0429 11.0429 11.1499 11.1499 11.3616 11.3616 11.3952 11.3952 11.9192 11.9192 12.6051 12.6051 13.3836 13.3836 13.5749 13.5749 13.6188 13.6188 14.6498 14.6498 15.0720 15.0720 15.2634 15.2634 15.3406 15.3406 15.4521 15.4521 15.6420 15.6420 16.2848 16.2848 16.9138 16.9138 16.9321 16.9321 17.2691 17.2691 17.5112 17.5112 17.7625 17.7625 17.7902 17.7902 17.9048 17.9048 18.4047 18.4047 18.4748 18.4748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0568 ( 7462 PWs) bands (ev): -46.9538 -46.9538 -46.9524 -46.9524 -46.9512 -46.9512 -46.9512 -46.9512 -21.2793 -21.2793 -21.2761 -21.2761 -21.2726 -21.2726 -21.2638 -21.2638 -13.6174 -13.6174 -13.6126 -13.6126 -13.6126 -13.6126 -13.6103 -13.6103 -13.5453 -13.5453 -13.5271 -13.5271 -13.5183 -13.5183 -13.4674 -13.4674 0.6882 0.6882 0.7074 0.7074 0.7296 0.7296 0.7425 0.7425 1.5130 1.5130 1.5347 1.5347 1.5372 1.5372 1.5522 1.5522 1.6215 1.6215 1.6313 1.6313 8.0784 8.0784 8.0958 8.0958 8.1885 8.1885 8.6119 8.6119 8.7476 8.7476 8.8386 8.8386 9.0675 9.0675 9.0784 9.0784 9.4851 9.4851 9.5697 9.5697 9.5763 9.5763 9.7605 9.7605 10.0854 10.0854 10.1724 10.1724 10.3198 10.3198 10.3305 10.3305 10.4918 10.4918 10.6408 10.6408 11.0977 11.0977 11.2850 11.2850 11.2950 11.2950 11.5764 11.5764 11.7805 11.7805 11.9819 11.9819 11.9914 11.9914 12.0071 12.0071 12.8589 12.8589 13.8539 13.8539 14.0332 14.0332 14.1617 14.1617 14.2276 14.2276 14.3694 14.3694 14.5371 14.5371 14.5605 14.5605 16.1861 16.1861 16.5901 16.5901 16.8910 16.8910 16.9218 16.9218 17.6472 17.6472 17.7739 17.7739 17.8026 17.8026 17.8360 17.8360 18.1298 18.1298 18.5334 18.5334 18.5351 18.5351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7435 PWs) bands (ev): -46.9584 -46.9584 -46.9574 -46.9574 -46.9555 -46.9555 -46.9555 -46.9555 -21.2578 -21.2578 -21.2564 -21.2564 -21.2481 -21.2481 -21.2414 -21.2414 -13.5744 -13.5744 -13.5655 -13.5655 -13.5365 -13.5365 -13.5145 -13.5145 -13.4870 -13.4870 -13.4840 -13.4840 -13.4653 -13.4653 -13.4622 -13.4622 0.7008 0.7008 0.7080 0.7080 0.7100 0.7100 0.7147 0.7147 1.5223 1.5223 1.5324 1.5324 1.5389 1.5389 1.5450 1.5450 1.6017 1.6017 1.6050 1.6050 6.2307 6.2307 7.3338 7.3338 8.1235 8.1235 8.2059 8.2059 8.5436 8.5436 8.6332 8.6332 8.6892 8.6892 8.7443 8.7443 8.8958 8.8958 9.0048 9.0048 9.2256 9.2256 9.5498 9.5498 9.7011 9.7011 9.7462 9.7462 10.0515 10.0515 10.1986 10.1986 10.2293 10.2293 10.3376 10.3376 10.5964 10.5964 10.7407 10.7407 10.7970 10.7970 10.8516 10.8516 11.1596 11.1596 11.2191 11.2191 12.0068 12.0068 12.1090 12.1090 12.7795 12.7795 14.2748 14.2748 14.6290 14.6290 14.6976 14.6976 15.6378 15.6378 15.8973 15.8973 16.2637 16.2637 16.2728 16.2728 16.4918 16.4918 16.8585 16.8585 16.9630 16.9630 17.2033 17.2033 17.3361 17.3361 17.5726 17.5726 18.0459 18.0459 18.1600 18.1600 18.2197 18.2197 18.4462 18.4462 18.6506 18.6506 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 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3523 ( 7438 PWs) bands (ev): -46.9572 -46.9572 -46.9563 -46.9563 -46.9544 -46.9544 -46.9544 -46.9544 -21.2629 -21.2629 -21.2616 -21.2616 -21.2536 -21.2536 -21.2473 -21.2473 -13.5714 -13.5714 -13.5630 -13.5630 -13.5396 -13.5396 -13.5264 -13.5264 -13.5171 -13.5171 -13.5109 -13.5109 -13.4905 -13.4905 -13.4783 -13.4783 0.6996 0.6996 0.7064 0.7064 0.7209 0.7209 0.7239 0.7239 1.5260 1.5260 1.5352 1.5352 1.5564 1.5564 1.5615 1.5615 1.5832 1.5832 1.5851 1.5851 6.6224 6.6224 7.6039 7.6039 8.2382 8.2382 8.3008 8.3008 8.5480 8.5480 8.6817 8.6817 8.7829 8.7829 8.8945 8.8945 8.9473 8.9473 9.0771 9.0771 9.4098 9.4098 9.6900 9.6900 9.7117 9.7117 9.9250 9.9250 10.0828 10.0828 10.1306 10.1306 10.2357 10.2357 10.4400 10.4400 10.6733 10.6733 10.7600 10.7600 10.7876 10.7876 10.9617 10.9617 11.1770 11.1770 11.3990 11.3990 11.8723 11.8723 12.1168 12.1168 12.9780 12.9780 14.2581 14.2581 14.6835 14.6835 14.8665 14.8665 15.3174 15.3174 15.5109 15.5109 16.0997 16.0997 16.2750 16.2750 16.3540 16.3540 16.5049 16.5049 16.9384 16.9384 17.0155 17.0155 17.1801 17.1801 17.3941 17.3941 17.7016 17.7016 17.8726 17.8726 18.0148 18.0148 18.2673 18.2673 18.7848 18.7848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7045 ( 7430 PWs) bands (ev): -46.9547 -46.9547 -46.9540 -46.9540 -46.9522 -46.9522 -46.9522 -46.9522 -21.2734 -21.2734 -21.2720 -21.2720 -21.2643 -21.2643 -21.2594 -21.2594 -13.5918 -13.5918 -13.5865 -13.5865 -13.5824 -13.5824 -13.5784 -13.5784 -13.5456 -13.5456 -13.5369 -13.5369 -13.5051 -13.5051 -13.4808 -13.4808 0.6958 0.6958 0.7039 0.7039 0.7321 0.7321 0.7363 0.7363 1.5294 1.5294 1.5399 1.5399 1.5475 1.5475 1.5509 1.5509 1.5992 1.5992 1.6040 1.6040 7.5649 7.5649 8.0303 8.0303 8.4201 8.4201 8.4656 8.4656 8.5564 8.5564 8.6691 8.6691 8.8373 8.8373 8.9748 8.9748 9.1529 9.1529 9.3181 9.3181 9.6700 9.6700 9.8100 9.8100 9.9522 9.9522 10.0166 10.0166 10.2352 10.2352 10.4539 10.4539 10.5886 10.5886 10.7516 10.7516 10.8504 10.8504 10.9594 10.9594 11.0685 11.0685 11.2044 11.2044 11.4453 11.4453 11.5736 11.5736 11.9932 11.9932 12.0572 12.0572 13.4816 13.4816 13.7224 13.7224 14.0993 14.0993 14.2396 14.2396 14.9745 14.9745 15.0839 15.0839 15.1735 15.1735 15.3765 15.3765 15.8703 15.8703 16.0590 16.0590 17.1152 17.1152 17.2030 17.2030 17.3917 17.3917 17.5257 17.5257 17.6318 17.6318 17.9167 17.9167 18.0184 18.0184 18.2141 18.2141 18.3560 18.3560 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 0.1128 0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0568 ( 7406 PWs) bands (ev): -46.9534 -46.9534 -46.9528 -46.9528 -46.9511 -46.9511 -46.9511 -46.9511 -21.2786 -21.2786 -21.2773 -21.2773 -21.2696 -21.2696 -21.2653 -21.2653 -13.6160 -13.6160 -13.6135 -13.6135 -13.6114 -13.6114 -13.6108 -13.6108 -13.5435 -13.5435 -13.5348 -13.5348 -13.5019 -13.5019 -13.4780 -13.4780 0.6934 0.6934 0.7030 0.7030 0.7332 0.7332 0.7396 0.7396 1.5197 1.5197 1.5315 1.5315 1.5396 1.5396 1.5478 1.5478 1.6242 1.6242 1.6290 1.6290 8.0807 8.0807 8.1229 8.1229 8.3595 8.3595 8.6017 8.6017 8.6339 8.6339 8.7534 8.7534 8.8933 8.8933 9.0276 9.0276 9.3233 9.3233 9.3382 9.3382 9.7437 9.7437 9.8334 9.8334 10.0322 10.0322 10.0972 10.0972 10.2836 10.2836 10.3496 10.3496 10.8435 10.8435 11.0292 11.0292 11.2543 11.2543 11.3946 11.3946 11.4696 11.4696 11.6428 11.6428 11.7192 11.7192 11.8345 11.8345 11.9058 11.9058 12.2489 12.2489 12.9209 12.9209 12.9903 12.9903 13.9342 13.9342 14.0924 14.0924 14.2563 14.2563 14.3892 14.3892 14.4872 14.4872 14.7222 14.7222 16.1637 16.1637 16.7065 16.7065 16.8850 16.8850 17.1293 17.1293 17.4316 17.4316 17.4517 17.4517 17.7675 17.7675 17.9056 17.9056 18.1072 18.1072 18.4342 18.4342 18.5447 18.5447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7458 PWs) bands (ev): -46.9581 -46.9581 -46.9576 -46.9576 -46.9556 -46.9556 -46.9555 -46.9555 -21.2571 -21.2571 -21.2560 -21.2560 -21.2474 -21.2474 -21.2436 -21.2436 -13.5691 -13.5691 -13.5610 -13.5610 -13.5366 -13.5366 -13.5216 -13.5216 -13.4880 -13.4880 -13.4862 -13.4862 -13.4650 -13.4650 -13.4627 -13.4627 0.7015 0.7015 0.7048 0.7048 0.7125 0.7125 0.7144 0.7144 1.5240 1.5240 1.5290 1.5290 1.5414 1.5414 1.5442 1.5442 1.6023 1.6023 1.6039 1.6039 6.6019 6.6019 7.4737 7.4737 7.7424 7.7424 8.1207 8.1207 8.4710 8.4710 8.5502 8.5502 8.6305 8.6305 8.7105 8.7105 8.8092 8.8092 8.9018 8.9018 9.0254 9.0254 9.2723 9.2723 9.7241 9.7241 9.7629 9.7629 10.1594 10.1594 10.2382 10.2382 10.2532 10.2532 10.3520 10.3520 10.5175 10.5175 10.6121 10.6121 10.9240 10.9240 10.9704 10.9704 11.0961 11.0961 11.1455 11.1455 12.5078 12.5078 12.7467 12.7467 13.5973 13.5973 13.8301 13.8301 14.5543 14.5543 14.6468 14.6468 15.3972 15.3972 16.0022 16.0022 16.1975 16.1975 16.3353 16.3353 16.5005 16.5005 16.6375 16.6375 16.9922 16.9922 17.3173 17.3173 17.4207 17.4207 17.7690 17.7690 18.0073 18.0073 18.2220 18.2220 18.3301 18.3301 18.4508 18.4508 18.5668 18.5668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3523 ( 7426 PWs) bands (ev): -46.9569 -46.9569 -46.9564 -46.9564 -46.9545 -46.9545 -46.9544 -46.9544 -21.2624 -21.2624 -21.2612 -21.2612 -21.2525 -21.2525 -21.2492 -21.2492 -13.5663 -13.5663 -13.5579 -13.5579 -13.5410 -13.5410 -13.5288 -13.5288 -13.5188 -13.5188 -13.5152 -13.5152 -13.4878 -13.4878 -13.4813 -13.4813 0.7010 0.7010 0.7045 0.7045 0.7220 0.7220 0.7235 0.7235 1.5280 1.5280 1.5326 1.5326 1.5584 1.5584 1.5609 1.5609 1.5832 1.5832 1.5846 1.5846 6.9503 6.9503 7.6795 7.6795 7.9293 7.9293 8.1841 8.1841 8.5512 8.5512 8.6193 8.6193 8.7918 8.7918 8.8398 8.8398 9.0019 9.0019 9.0212 9.0212 9.1268 9.1268 9.4116 9.4116 9.8193 9.8193 9.9690 9.9690 10.1215 10.1215 10.1718 10.1718 10.3072 10.3072 10.4403 10.4403 10.5295 10.5295 10.6474 10.6474 10.8661 10.8661 11.0105 11.0105 11.1547 11.1547 11.1961 11.1961 12.4406 12.4406 12.6696 12.6696 13.5905 13.5905 13.8326 13.8326 14.4588 14.4588 14.5958 14.5958 15.3578 15.3578 15.6663 15.6663 15.9829 15.9829 16.0730 16.0730 16.2959 16.2959 16.6718 16.6718 16.7362 16.7362 17.1130 17.1130 17.3420 17.3420 17.6988 17.6988 17.8583 17.8583 18.0295 18.0295 18.2039 18.2039 18.3174 18.3174 18.5034 18.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7045 ( 7416 PWs) bands (ev): -46.9545 -46.9545 -46.9541 -46.9541 -46.9523 -46.9523 -46.9522 -46.9522 -21.2729 -21.2729 -21.2719 -21.2719 -21.2633 -21.2633 -21.2608 -21.2608 -13.5893 -13.5893 -13.5856 -13.5856 -13.5823 -13.5823 -13.5787 -13.5787 -13.5446 -13.5446 -13.5394 -13.5394 -13.4999 -13.4999 -13.4874 -13.4874 0.6978 0.6978 0.7020 0.7020 0.7334 0.7334 0.7355 0.7355 1.5325 1.5325 1.5381 1.5381 1.5476 1.5476 1.5495 1.5495 1.6010 1.6010 1.6033 1.6033 7.7197 7.7197 8.0027 8.0027 8.2673 8.2673 8.3639 8.3639 8.5676 8.5676 8.6860 8.6860 8.8787 8.8787 8.9744 8.9744 9.2191 9.2191 9.3623 9.3623 9.6082 9.6082 9.7273 9.7273 9.9419 9.9419 10.1459 10.1459 10.2206 10.2206 10.3915 10.3915 10.5833 10.5833 10.6916 10.6916 10.8349 10.8349 10.9428 10.9428 11.0740 11.0740 11.1292 11.1292 11.1948 11.1948 11.3591 11.3591 12.5732 12.5732 12.7119 12.7119 13.4381 13.4381 13.7769 13.7769 13.9360 13.9360 14.2728 14.2728 14.6496 14.6496 14.8750 14.8750 15.0117 15.0117 15.2015 15.2015 16.1245 16.1245 16.2810 16.2810 16.8995 16.8995 17.1901 17.1901 17.4155 17.4155 17.6254 17.6254 17.6788 17.6788 17.8007 17.8007 17.9033 17.9033 18.3142 18.3142 18.5160 18.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0568 ( 7390 PWs) bands (ev): -46.9533 -46.9533 -46.9529 -46.9529 -46.9511 -46.9511 -46.9511 -46.9511 -21.2781 -21.2781 -21.2773 -21.2773 -21.2687 -21.2687 -21.2665 -21.2665 -13.6146 -13.6146 -13.6131 -13.6131 -13.6115 -13.6115 -13.6109 -13.6109 -13.5415 -13.5415 -13.5363 -13.5363 -13.4971 -13.4971 -13.4847 -13.4847 0.6957 0.6957 0.7005 0.7005 0.7352 0.7352 0.7384 0.7384 1.5231 1.5231 1.5290 1.5290 1.5413 1.5413 1.5455 1.5455 1.6260 1.6260 1.6283 1.6283 8.1189 8.1189 8.1558 8.1558 8.3629 8.3629 8.4782 8.4782 8.5652 8.5652 8.6797 8.6797 8.8999 8.8999 8.9743 8.9743 9.3352 9.3352 9.4731 9.4731 9.7914 9.7914 9.8453 9.8453 9.9573 9.9573 10.1175 10.1175 10.3280 10.3280 10.3661 10.3661 10.7678 10.7678 10.9623 10.9623 11.1546 11.1546 11.2910 11.2910 11.6251 11.6251 11.7049 11.7049 11.7541 11.7541 11.7717 11.7717 12.0857 12.0857 12.8721 12.8721 13.0668 13.0668 13.3708 13.3708 13.6859 13.6859 13.9680 13.9680 14.0301 14.0301 14.2657 14.2657 14.4931 14.4931 14.6316 14.6316 15.3860 15.3860 15.8194 15.8194 16.7951 16.7951 17.0832 17.0832 17.4242 17.4242 17.5207 17.5207 17.5749 17.5749 17.9012 17.9012 18.7648 18.7648 18.8042 18.8042 18.8903 18.8903 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 0.8426 0.8426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.8423 ev ! total energy = -1121.69912338 Ry Harris-Foulkes estimate = -1121.69912338 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.12390107 Ry hartree contribution = 141.40960610 Ry xc contribution = -385.94022561 Ry ewald contribution = -784.04438208 Ry smearing contrib. (-TS) = -0.00022071 Ry convergence has been achieved in 10 iterations Writing output data file Hf2InAu2.save init_run : 3.17s CPU 3.38s WALL ( 1 calls) electrons : 93.74s CPU 97.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.37s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 80.20s CPU 81.11s WALL ( 11 calls) sum_band : 10.84s CPU 12.33s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 2.65s CPU 4.20s WALL ( 11 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 276 calls) cegterg : 76.72s CPU 77.51s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.71s WALL ( 132 calls) addusdens : 1.90s CPU 3.30s WALL ( 11 calls) Called by *egterg: h_psi : 38.44s CPU 38.79s WALL ( 599 calls) s_psi : 6.46s CPU 6.33s WALL ( 599 calls) g_psi : 0.10s CPU 0.10s WALL ( 455 calls) cdiaghg : 23.45s CPU 23.81s WALL ( 575 calls) cegterg:over : 4.05s CPU 4.07s WALL ( 455 calls) cegterg:upda : 2.93s CPU 2.89s WALL ( 455 calls) cegterg:last : 1.13s CPU 1.11s WALL ( 133 calls) cdiaghg:chol : 1.60s CPU 1.61s WALL ( 575 calls) cdiaghg:inve : 1.20s CPU 1.17s WALL ( 575 calls) cdiaghg:para : 2.00s CPU 2.20s WALL ( 1150 calls) Called by h_psi: h_psi:vloc : 27.61s CPU 27.98s WALL ( 599 calls) h_psi:vnl : 10.69s CPU 10.67s WALL ( 599 calls) add_vuspsi : 5.91s CPU 5.92s WALL ( 599 calls) General routines calbec : 6.38s CPU 6.36s WALL ( 731 calls) fft : 0.42s CPU 0.41s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 28.73s CPU 29.29s WALL ( 258376 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 11.06s CPU 11.09s WALL ( 258799 calls) PWSCF : 1m41.76s CPU 1m48.59s WALL This run was terminated on: 19:45:34 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=