Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:53 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 189 89 25 5517 1775 275 Max 190 90 27 5520 1792 276 Sum 6817 3209 933 198659 64269 9925 bravais-lattice index = 14 lattice parameter (alat) = 14.2226 a.u. unit-cell volume = 1347.5451 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 50.0000 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)= 14.222645 celldm(2)= 1.000000 celldm(3)= 0.468384 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 0.468384 ) 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 2.134999 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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 0.3558332), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7116665), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0674997), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3558332), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7116665), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0674997), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3558332), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7116665), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0674997), 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: 198659 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 64269 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 448, 104) NL pseudopotentials 0.92 Mb ( 224, 268) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5519) G-vector shells 0.02 Mb ( 2593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 448, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.85 Mb ( 268, 2, 104) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 85.98505, renormalised to 86.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -659.61540089 Ry Harris-Foulkes estimate = -660.47950866 Ry estimated scf accuracy < 1.12366031 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.5 total cpu time spent up to now is 18.4 secs total energy = -659.87811169 Ry Harris-Foulkes estimate = -660.87648568 Ry estimated scf accuracy < 2.17179552 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 23.5 secs total energy = -660.20367860 Ry Harris-Foulkes estimate = -660.22641618 Ry estimated scf accuracy < 0.03903276 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 5.2 total cpu time spent up to now is 31.5 secs total energy = -660.24388149 Ry Harris-Foulkes estimate = -660.26185232 Ry estimated scf accuracy < 0.05404623 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 2.3 total cpu time spent up to now is 35.8 secs total energy = -660.24386705 Ry Harris-Foulkes estimate = -660.24933381 Ry estimated scf accuracy < 0.01281422 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.49E-05, avg # of iterations = 6.4 total cpu time spent up to now is 41.7 secs total energy = -660.24668308 Ry Harris-Foulkes estimate = -660.24673873 Ry estimated scf accuracy < 0.00020617 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.40E-07, avg # of iterations = 7.0 total cpu time spent up to now is 49.8 secs total energy = -660.24688879 Ry Harris-Foulkes estimate = -660.24698723 Ry estimated scf accuracy < 0.00025864 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.40E-07, avg # of iterations = 4.1 total cpu time spent up to now is 54.5 secs total energy = -660.24690492 Ry Harris-Foulkes estimate = -660.24691620 Ry estimated scf accuracy < 0.00003465 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.03E-08, avg # of iterations = 6.0 total cpu time spent up to now is 61.2 secs total energy = -660.24691431 Ry Harris-Foulkes estimate = -660.24691506 Ry estimated scf accuracy < 0.00000190 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.1 total cpu time spent up to now is 67.0 secs total energy = -660.24691469 Ry Harris-Foulkes estimate = -660.24691489 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 73.3 secs total energy = -660.24691481 Ry Harris-Foulkes estimate = -660.24691482 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 2.9 total cpu time spent up to now is 78.6 secs total energy = -660.24691481 Ry Harris-Foulkes estimate = -660.24691482 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 4.3 total cpu time spent up to now is 85.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8043 PWs) bands (ev): -2.3316 -2.3316 -2.3312 -2.3312 -2.3239 -2.3239 -2.3208 -2.3208 -1.5050 -1.5050 -1.5019 -1.5019 -1.4918 -1.4918 -1.4889 -1.4889 -1.4343 -1.4343 -1.4299 -1.4299 3.4256 3.4256 5.3218 5.3218 5.6945 5.6945 5.7007 5.7007 5.7068 5.7068 5.7460 5.7460 5.8026 5.8026 5.9714 5.9714 6.1377 6.1377 6.2317 6.2317 6.6720 6.6720 6.8025 6.8025 6.9261 6.9261 6.9744 6.9744 7.3002 7.3002 7.3823 7.3823 7.6902 7.6902 7.7919 7.7919 7.8628 7.8628 7.9743 7.9743 8.0634 8.0634 8.0823 8.0823 8.1435 8.1435 8.3941 8.3941 9.0157 9.0157 9.7219 9.7219 10.4399 10.4399 10.4762 10.4762 10.6533 10.6533 12.2134 12.2134 12.7432 12.7432 12.8049 12.8049 12.9318 12.9318 12.9336 12.9336 13.1557 13.1557 13.5456 13.5456 13.6898 13.6898 13.8682 13.8682 13.8749 13.8749 14.5336 14.5336 14.8508 14.8508 14.8718 14.8718 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 0.5708 0.5708 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3558 ( 8051 PWs) bands (ev): -2.3325 -2.3325 -2.3226 -2.3226 -2.3208 -2.3208 -2.3148 -2.3148 -1.5016 -1.5016 -1.4869 -1.4869 -1.4843 -1.4843 -1.4752 -1.4752 -1.4510 -1.4510 -1.4503 -1.4503 3.8083 3.8083 5.4716 5.4716 5.6047 5.6047 5.7661 5.7661 5.8304 5.8304 5.8799 5.8799 5.9966 5.9966 6.1325 6.1325 6.1488 6.1488 6.3566 6.3566 6.8013 6.8013 6.9074 6.9074 6.9974 6.9974 7.0205 7.0205 7.3460 7.3460 7.3969 7.3969 7.6473 7.6473 7.7633 7.7633 7.8221 7.8221 7.9712 7.9712 8.0378 8.0378 8.1672 8.1672 8.3885 8.3885 8.4220 8.4220 9.0137 9.0137 9.7119 9.7119 10.3612 10.3612 10.4535 10.4535 11.1902 11.1902 12.5677 12.5677 12.5934 12.5934 12.7627 12.7627 13.0382 13.0382 13.1796 13.1796 13.2192 13.2192 13.2450 13.2450 13.4006 13.4006 13.4840 13.4840 14.0675 14.0676 14.1242 14.1242 14.1280 14.1280 14.5511 14.5511 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 0.2399 0.2399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7117 ( 8043 PWs) bands (ev): -2.3373 -2.3373 -2.3252 -2.3252 -2.3085 -2.3085 -2.3031 -2.3031 -1.5018 -1.5018 -1.4878 -1.4878 -1.4823 -1.4823 -1.4789 -1.4789 -1.4407 -1.4407 -1.4329 -1.4329 4.7457 4.7457 5.4170 5.4170 5.7097 5.7097 5.7778 5.7778 5.9170 5.9170 5.9661 5.9661 6.2201 6.2201 6.3596 6.3596 6.3962 6.3962 6.5062 6.5062 6.8685 6.8685 7.0912 7.0912 7.2849 7.2849 7.3000 7.3000 7.5153 7.5153 7.5967 7.5967 7.8088 7.8088 7.8723 7.8723 8.1251 8.1251 8.1749 8.1749 8.2466 8.2466 8.3324 8.3324 8.6195 8.6195 8.6387 8.6387 9.0416 9.0416 9.6713 9.6713 10.6736 10.6736 10.7771 10.7771 10.7874 10.7874 11.6919 11.6919 12.2431 12.2431 12.3030 12.3030 12.4758 12.4758 12.6560 12.6560 12.6637 12.6637 13.0865 13.0865 13.6244 13.6244 13.6410 13.6410 14.0125 14.0125 14.3847 14.3850 14.4040 14.4040 14.5119 14.5119 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 0.9988 0.9988 0.9978 0.9978 0.0000 0.0000 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 0.0000-1.0675 ( 7990 PWs) bands (ev): -2.3405 -2.3405 -2.3263 -2.3263 -2.3071 -2.3071 -2.2993 -2.2993 -1.5153 -1.5153 -1.4978 -1.4978 -1.4906 -1.4906 -1.4764 -1.4764 -1.4148 -1.4148 -1.4072 -1.4072 5.3048 5.3048 5.3390 5.3390 5.5487 5.5487 5.8393 5.8393 5.9883 5.9883 6.0518 6.0518 6.2756 6.2756 6.3877 6.3877 6.7224 6.7224 6.7850 6.7850 6.8370 6.8370 7.0112 7.0112 7.2746 7.2746 7.4334 7.4334 7.5083 7.5083 7.6724 7.6724 7.8831 7.8831 8.2178 8.2178 8.2499 8.2499 8.4781 8.4781 8.4863 8.4863 8.8218 8.8218 8.9449 8.9449 9.1508 9.1508 9.1711 9.1711 9.2091 9.2091 9.8980 9.8980 10.9245 10.9245 11.1925 11.1925 11.2493 11.2493 11.3632 11.3632 11.4882 11.4882 11.7171 11.7171 12.0285 12.0285 13.0792 13.0792 13.6475 13.6475 13.6658 13.6658 13.8619 13.8619 14.2623 14.2624 14.4215 14.4217 14.4746 14.4746 14.7017 14.7048 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 0.0000 0.0000 0.0000 0.0000 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 ( 8062 PWs) bands (ev): -2.3295 -2.3295 -2.3288 -2.3288 -2.3258 -2.3258 -2.3235 -2.3235 -1.5012 -1.5012 -1.4992 -1.4992 -1.4942 -1.4942 -1.4930 -1.4930 -1.4337 -1.4337 -1.4315 -1.4315 3.7957 3.7957 4.7913 4.7913 5.3840 5.3840 5.4537 5.4537 5.7914 5.7914 5.8675 5.8675 5.9845 5.9845 6.0245 6.0245 6.1307 6.1307 6.2137 6.2137 6.5399 6.5399 6.8338 6.8338 6.9718 6.9718 7.0243 7.0243 7.4198 7.4198 7.4721 7.4721 7.4966 7.4966 7.6405 7.6405 7.8614 7.8614 7.9857 7.9857 8.0615 8.0615 8.0917 8.0917 8.3609 8.3609 8.5214 8.5214 9.1918 9.1918 9.3037 9.3037 9.9972 9.9972 11.3298 11.3298 11.6102 11.6102 11.7927 11.7927 12.4860 12.4860 12.7120 12.7120 13.0078 13.0078 13.1238 13.1238 13.2020 13.2020 13.6418 13.6418 13.7318 13.7318 13.9451 13.9451 14.0292 14.0292 14.3827 14.3827 14.7095 14.7095 14.7428 14.7429 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 0.9291 0.9291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3558 ( 8050 PWs) bands (ev): -2.3303 -2.3303 -2.3251 -2.3251 -2.3190 -2.3190 -2.3161 -2.3161 -1.4981 -1.4981 -1.4907 -1.4907 -1.4816 -1.4816 -1.4771 -1.4771 -1.4515 -1.4515 -1.4503 -1.4503 4.1428 4.1428 5.0164 5.0164 5.4858 5.4858 5.5433 5.5433 5.8041 5.8041 5.9796 5.9796 6.0623 6.0623 6.1520 6.1520 6.2093 6.2093 6.3147 6.3147 6.6847 6.6847 6.9509 6.9509 6.9990 6.9990 7.1869 7.1869 7.3754 7.3754 7.4422 7.4422 7.4964 7.4964 7.7099 7.7099 7.9124 7.9124 7.9819 7.9819 8.0333 8.0333 8.2585 8.2585 8.3682 8.3682 8.6587 8.6587 9.0423 9.0423 9.2767 9.2767 10.2559 10.2559 11.3022 11.3022 11.6913 11.6913 11.9230 11.9230 12.2617 12.2617 12.4594 12.4594 13.0388 13.0388 13.1242 13.1242 13.1903 13.1903 13.3739 13.3739 13.7200 13.7200 13.7399 13.7399 13.9919 13.9919 14.1620 14.1621 14.3344 14.3344 14.4353 14.4354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7117 ( 8025 PWs) bands (ev): -2.3342 -2.3342 -2.3281 -2.3281 -2.3070 -2.3070 -2.3042 -2.3042 -1.4972 -1.4972 -1.4888 -1.4888 -1.4837 -1.4837 -1.4807 -1.4807 -1.4385 -1.4385 -1.4345 -1.4345 4.9359 4.9359 5.3326 5.3326 5.6613 5.6613 5.7385 5.7385 5.8243 5.8243 5.9400 5.9400 6.0917 6.0917 6.2521 6.2521 6.4547 6.4547 6.5453 6.5453 6.9389 6.9389 7.1022 7.1022 7.1941 7.1941 7.2943 7.2943 7.5400 7.5400 7.7070 7.7070 7.8527 7.8527 8.0046 8.0046 8.0857 8.0857 8.1659 8.1659 8.2695 8.2695 8.4037 8.4037 8.6308 8.6308 8.7687 8.7687 9.1313 9.1313 9.2623 9.2623 10.7440 10.7440 10.9029 10.9029 11.1715 11.1715 11.4762 11.4762 11.9667 11.9667 12.1574 12.1574 12.3057 12.3057 12.4009 12.4009 12.8476 12.8476 13.0860 13.0860 13.8393 13.8393 14.0168 14.0168 14.0440 14.0440 14.2981 14.2981 14.3752 14.3752 14.6298 14.6299 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 0.0006 0.0006 0.0000 0.0000 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 0.3333-1.0675 ( 7988 PWs) bands (ev): -2.3367 -2.3367 -2.3297 -2.3297 -2.3050 -2.3050 -2.3011 -2.3011 -1.5105 -1.5105 -1.5018 -1.5018 -1.4870 -1.4870 -1.4801 -1.4801 -1.4130 -1.4130 -1.4091 -1.4091 5.3258 5.3258 5.3706 5.3706 5.6889 5.6889 5.8468 5.8468 5.8726 5.8726 5.9751 5.9751 6.1374 6.1374 6.2911 6.2911 6.5673 6.5673 6.6155 6.6155 6.9964 6.9964 7.0989 7.0989 7.2885 7.2885 7.3256 7.3256 7.6138 7.6138 7.6505 7.6505 8.0610 8.0610 8.2409 8.2409 8.4629 8.4629 8.5571 8.5571 8.8087 8.8087 8.8788 8.8788 8.9151 8.9151 8.9913 8.9913 9.1635 9.1635 9.4182 9.4182 10.2220 10.2220 10.2879 10.2879 10.9002 10.9002 11.1781 11.1781 11.2896 11.2896 11.5291 11.5291 11.6895 11.6895 11.9921 11.9921 13.1643 13.1643 13.5433 13.5433 13.6739 13.6739 13.8931 13.8931 14.1141 14.1141 14.3255 14.3256 14.4866 14.4866 14.7127 14.7128 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 0.0000 0.0000 0.0000 0.0000 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 ( 8078 PWs) bands (ev): -2.3304 -2.3304 -2.3291 -2.3291 -2.3248 -2.3248 -2.3233 -2.3233 -1.5014 -1.5014 -1.4989 -1.4989 -1.4949 -1.4949 -1.4925 -1.4925 -1.4333 -1.4333 -1.4322 -1.4322 4.1412 4.1412 4.9852 4.9852 5.0178 5.0178 5.3755 5.3755 5.7791 5.7791 5.8726 5.8726 5.9198 5.9198 5.9881 5.9881 6.0726 6.0726 6.1420 6.1420 6.2669 6.2669 6.5915 6.5915 6.9909 6.9909 7.0446 7.0446 7.3970 7.3970 7.4973 7.4973 7.5191 7.5191 7.6210 7.6210 7.7435 7.7435 7.8232 7.8232 8.1621 8.1621 8.2272 8.2272 8.3405 8.3405 8.3537 8.3537 9.6900 9.6900 9.8725 9.8725 10.8283 10.8283 10.9746 10.9746 11.5739 11.5739 11.6982 11.6982 12.3158 12.3158 12.8250 12.8250 12.9626 12.9626 13.1299 13.1299 13.2832 13.2832 13.4129 13.4129 13.8207 13.8207 14.0968 14.0968 14.2647 14.2647 14.3862 14.3862 14.8019 14.8019 14.8828 14.8828 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3558 ( 8065 PWs) bands (ev): -2.3296 -2.3296 -2.3269 -2.3269 -2.3177 -2.3177 -2.3164 -2.3164 -1.4969 -1.4969 -1.4931 -1.4931 -1.4797 -1.4797 -1.4776 -1.4776 -1.4515 -1.4515 -1.4506 -1.4506 4.4431 4.4431 5.1422 5.1422 5.1692 5.1692 5.4325 5.4325 5.8465 5.8465 5.9452 5.9452 6.0914 6.0914 6.1520 6.1520 6.2446 6.2446 6.2908 6.2908 6.3596 6.3596 6.7021 6.7021 7.0911 7.0911 7.2388 7.2388 7.3898 7.3898 7.4506 7.4506 7.5528 7.5528 7.6737 7.6737 7.7694 7.7694 7.8602 7.8602 8.1106 8.1106 8.2658 8.2658 8.3502 8.3502 8.4192 8.4192 9.6074 9.6074 9.7688 9.7688 10.8090 10.8090 10.9383 10.9383 11.5177 11.5177 11.5995 11.5995 12.3190 12.3190 12.6070 12.6070 12.8773 12.8773 12.9551 12.9551 13.2417 13.2417 13.5149 13.5149 13.5734 13.5734 13.9907 13.9907 14.0336 14.0336 14.3593 14.3593 14.4533 14.4533 14.6537 14.6538 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.7117 ( 8039 PWs) bands (ev): -2.3329 -2.3329 -2.3298 -2.3298 -2.3061 -2.3061 -2.3047 -2.3047 -1.4949 -1.4949 -1.4904 -1.4904 -1.4837 -1.4837 -1.4821 -1.4821 -1.4371 -1.4371 -1.4351 -1.4351 5.0719 5.0719 5.3319 5.3319 5.4878 5.4878 5.5977 5.5977 5.8757 5.8757 5.9782 5.9782 6.1562 6.1562 6.2727 6.2727 6.4793 6.4793 6.5672 6.5672 6.9151 6.9151 7.0087 7.0087 7.2032 7.2032 7.4123 7.4123 7.5215 7.5215 7.6404 7.6404 7.8446 7.8446 7.9446 7.9446 8.0724 8.0724 8.1591 8.1591 8.2867 8.2867 8.3680 8.3680 8.3917 8.3917 8.5495 8.5495 9.6547 9.6547 9.8542 9.8542 10.6985 10.6985 10.8581 10.8581 11.0835 11.0835 11.3302 11.3302 11.7211 11.7211 11.9836 11.9836 12.1504 12.1504 12.3651 12.3651 13.0929 13.0929 13.2156 13.2156 13.7179 13.7179 13.9870 13.9870 14.1215 14.1215 14.3146 14.3147 14.3616 14.3616 14.4679 14.4680 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0675 ( 8034 PWs) bands (ev): -2.3352 -2.3352 -2.3317 -2.3317 -2.3040 -2.3040 -2.3020 -2.3020 -1.5083 -1.5083 -1.5039 -1.5039 -1.4856 -1.4856 -1.4821 -1.4821 -1.4117 -1.4117 -1.4099 -1.4099 5.3651 5.3651 5.4062 5.4062 5.6299 5.6299 5.7131 5.7131 5.8499 5.8499 5.9595 5.9595 6.1637 6.1637 6.2675 6.2675 6.5901 6.5901 6.6814 6.6814 7.0440 7.0440 7.0968 7.0968 7.2163 7.2163 7.3627 7.3627 7.6194 7.6194 7.6441 7.6441 7.9798 7.9798 8.1664 8.1664 8.3444 8.3444 8.4475 8.4475 8.8906 8.8906 8.9231 8.9231 8.9569 8.9569 8.9812 8.9812 9.5195 9.5195 9.9529 9.9529 10.5612 10.5612 10.6071 10.6071 10.7737 10.7737 11.0811 11.0811 11.1687 11.1687 11.2931 11.2931 11.6131 11.6131 11.7319 11.7319 12.3923 12.3923 12.7585 12.7585 13.6081 13.6081 13.9459 13.9459 14.0701 14.0701 14.2089 14.2089 14.2697 14.2697 14.5515 14.5515 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 0.3019 0.3019 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 12.7471 ev ! total energy = -660.24691481 Ry Harris-Foulkes estimate = -660.24691482 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.69005882 Ry hartree contribution = 122.45156286 Ry xc contribution = -245.62692334 Ry ewald contribution = -457.38129105 Ry smearing contrib. (-TS) = -0.00020446 Ry convergence has been achieved in 13 iterations Writing output data file Zr2InAu2.save init_run : 2.72s CPU 4.09s WALL ( 1 calls) electrons : 74.23s CPU 78.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.11s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 62.55s CPU 64.74s WALL ( 13 calls) sum_band : 9.12s CPU 10.30s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.17s CPU 0.17s WALL ( 14 calls) newd : 2.24s CPU 3.67s WALL ( 14 calls) mix_rho : 0.14s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 324 calls) cegterg : 60.00s CPU 62.02s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.10s WALL ( 156 calls) addusdens : 1.48s CPU 2.59s WALL ( 13 calls) Called by *egterg: h_psi : 35.21s CPU 35.69s WALL ( 838 calls) s_psi : 3.10s CPU 3.16s WALL ( 838 calls) g_psi : 0.10s CPU 0.09s WALL ( 670 calls) cdiaghg : 15.58s CPU 15.77s WALL ( 826 calls) cegterg:over : 3.01s CPU 2.97s WALL ( 670 calls) cegterg:upda : 2.35s CPU 2.51s WALL ( 670 calls) cegterg:last : 1.14s CPU 1.15s WALL ( 180 calls) cdiaghg:chol : 0.87s CPU 0.97s WALL ( 826 calls) cdiaghg:inve : 0.73s CPU 0.71s WALL ( 826 calls) cdiaghg:para : 1.20s CPU 1.30s WALL ( 1652 calls) Called by h_psi: h_psi:vloc : 27.91s CPU 28.41s WALL ( 838 calls) h_psi:vnl : 7.17s CPU 7.12s WALL ( 838 calls) add_vuspsi : 3.61s CPU 3.72s WALL ( 838 calls) General routines calbec : 4.62s CPU 4.49s WALL ( 994 calls) fft : 0.38s CPU 0.42s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 29.05s CPU 29.63s WALL ( 237208 calls) interpolate : 0.13s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 10.77s CPU 10.69s WALL ( 237734 calls) PWSCF : 1m20.62s CPU 1m28.08s WALL This run was terminated on: 19:45:21 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=