Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:29 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 124 49 14 7424 1841 302 Max 125 50 15 7427 1863 307 Sum 4465 1767 523 267333 66679 10949 bravais-lattice index = 14 lattice parameter (alat) = 13.5879 a.u. unit-cell volume = 1812.5420 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 13.587896 celldm(2)= 1.000000 celldm(3)= 1.009401 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.698346 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.698346 0.715761 0.000000 ) a(3) = ( 0.000000 0.000000 1.009401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.975669 -0.000000 ) b(2) = ( 0.000000 1.397115 -0.000000 ) b(3) = ( 0.000000 0.000000 0.990687 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3302290), wk = 0.0416667 k( 3) = ( 0.0000000 0.3492788 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.3492788 0.3302290), wk = 0.0833333 k( 5) = ( 0.0000000 -0.6985575 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.6985575 0.3302290), wk = 0.0416667 k( 7) = ( 0.2500000 0.2439173 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2439173 0.3302290), wk = 0.0833333 k( 9) = ( 0.2500000 0.5931961 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.5931961 0.3302290), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4546402 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4546402 0.3302290), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1053615 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1053615 0.3302290), wk = 0.0833333 k( 15) = ( -0.5000000 -0.4878346 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.4878346 0.3302290), wk = 0.0416667 k( 17) = ( -0.5000000 -0.1385558 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 -0.1385558 0.3302290), wk = 0.0833333 k( 19) = ( -0.5000000 -1.1863921 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -1.1863921 0.3302290), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 267333 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 66679 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 488, 124) NL pseudopotentials 1.27 Mb ( 244, 340) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7426) G-vector shells 0.03 Mb ( 3651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.69 Mb ( 488, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.29 Mb ( 340, 2, 124) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 103.93069, renormalised to 104.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 5.2 total cpu time spent up to now is 37.3 secs total energy = -773.15600879 Ry Harris-Foulkes estimate = -773.56124187 Ry estimated scf accuracy < 0.60391533 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 3.3 total cpu time spent up to now is 51.9 secs total energy = -773.27735374 Ry Harris-Foulkes estimate = -773.58389313 Ry estimated scf accuracy < 0.58463395 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.6 total cpu time spent up to now is 64.2 secs total energy = -773.39112024 Ry Harris-Foulkes estimate = -773.41321244 Ry estimated scf accuracy < 0.04184083 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 5.4 total cpu time spent up to now is 80.5 secs total energy = -773.40430560 Ry Harris-Foulkes estimate = -773.41340179 Ry estimated scf accuracy < 0.02455629 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 91.5 secs total energy = -773.40920928 Ry Harris-Foulkes estimate = -773.41001108 Ry estimated scf accuracy < 0.00186337 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 5.7 total cpu time spent up to now is 108.0 secs total energy = -773.40972854 Ry Harris-Foulkes estimate = -773.40982561 Ry estimated scf accuracy < 0.00023002 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.4 total cpu time spent up to now is 120.0 secs total energy = -773.40976599 Ry Harris-Foulkes estimate = -773.40978035 Ry estimated scf accuracy < 0.00003526 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 3.3 total cpu time spent up to now is 133.3 secs total energy = -773.40977466 Ry Harris-Foulkes estimate = -773.40977572 Ry estimated scf accuracy < 0.00000233 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 150.8 secs total energy = -773.40977586 Ry Harris-Foulkes estimate = -773.40977667 Ry estimated scf accuracy < 0.00000216 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 161.3 secs total energy = -773.40977611 Ry Harris-Foulkes estimate = -773.40977623 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 174.7 secs total energy = -773.40977618 Ry Harris-Foulkes estimate = -773.40977618 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 3.2 total cpu time spent up to now is 187.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8291 PWs) bands (ev): -18.4251 -18.4251 -18.3405 -18.3405 -17.8170 -17.8170 -3.2682 -3.2682 -3.0500 -3.0500 -2.6347 -2.6347 -2.5205 -2.5205 -2.2404 -2.2404 -2.2358 -2.2358 -2.0635 -2.0635 -1.7814 -1.7814 -1.7673 -1.7673 0.9052 0.9052 3.0258 3.0258 3.1622 3.1622 3.2590 3.2590 3.4154 3.4154 3.5258 3.5258 3.5607 3.5607 3.5994 3.5994 3.7019 3.7019 3.9894 3.9894 3.9973 3.9973 4.0533 4.0533 4.1538 4.1538 4.1948 4.1948 4.5348 4.5348 4.6637 4.6637 4.7923 4.7923 5.0889 5.0889 5.2203 5.2203 5.4278 5.4278 5.5536 5.5536 5.6160 5.6160 5.7707 5.7707 5.8431 5.8431 5.8626 5.8626 6.0988 6.0988 6.1383 6.1383 6.1925 6.1925 6.2441 6.2441 6.2999 6.2999 6.5791 6.5791 6.7520 6.7520 6.7987 6.7987 6.9691 6.9691 7.0213 7.0213 7.3063 7.3063 7.4602 7.4602 7.7407 7.7407 7.8873 7.8873 9.7828 9.7828 10.0382 10.0382 10.2690 10.2690 10.6013 10.6013 11.0133 11.0133 11.2975 11.2975 11.6142 11.6142 12.2905 12.2905 12.7973 12.7973 12.9215 12.9215 13.5516 13.5516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3302 ( 8306 PWs) bands (ev): -18.4249 -18.4249 -18.3405 -18.3405 -17.8172 -17.8172 -3.2699 -3.2699 -3.0431 -3.0431 -2.6541 -2.6541 -2.5135 -2.5135 -2.2421 -2.2421 -2.2244 -2.2244 -2.0649 -2.0649 -1.7962 -1.7962 -1.7637 -1.7637 1.1733 1.1733 2.6996 2.6996 2.8352 2.8352 3.2065 3.2065 3.3743 3.3743 3.4136 3.4136 3.5921 3.5921 3.6562 3.6562 3.7539 3.7539 3.8551 3.8551 4.0122 4.0122 4.1272 4.1272 4.1819 4.1819 4.3363 4.3363 4.5010 4.5010 4.7254 4.7254 5.1162 5.1162 5.2638 5.2638 5.3475 5.3475 5.4681 5.4681 5.5936 5.5936 5.6627 5.6627 5.7676 5.7676 5.8806 5.8806 5.9957 5.9957 6.0382 6.0382 6.0804 6.0804 6.1535 6.1535 6.2433 6.2433 6.4528 6.4528 6.5053 6.5053 6.6690 6.6690 6.7841 6.7841 6.8587 6.8587 6.9269 6.9269 7.1702 7.1702 7.2553 7.2553 7.5926 7.5926 7.7288 7.7288 9.3664 9.3664 9.6749 9.6749 10.7502 10.7502 11.0153 11.0153 11.0937 11.0937 11.4749 11.4749 12.1449 12.1449 12.8706 12.8706 13.0416 13.0416 13.2678 13.2678 13.5355 13.5355 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 0.9435 0.9435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3493-0.0000 ( 8326 PWs) bands (ev): -18.4126 -18.4126 -18.3528 -18.3528 -17.8166 -17.8166 -3.2487 -3.2487 -3.0995 -3.0995 -2.6559 -2.6559 -2.4779 -2.4779 -2.2889 -2.2889 -2.1900 -2.1900 -2.0821 -2.0821 -1.8102 -1.8102 -1.7679 -1.7679 1.2053 1.2053 2.9520 2.9520 3.2030 3.2030 3.2512 3.2512 3.3919 3.3919 3.5281 3.5281 3.6230 3.6230 3.7372 3.7372 3.7773 3.7773 3.9189 3.9189 4.0663 4.0663 4.1449 4.1449 4.2430 4.2430 4.2705 4.2705 4.3673 4.3673 4.5467 4.5467 5.0352 5.0352 5.1401 5.1401 5.3442 5.3442 5.4316 5.4316 5.4886 5.4886 5.5831 5.5831 5.6586 5.6586 5.8430 5.8430 5.8959 5.8959 5.9590 5.9590 6.1479 6.1479 6.2170 6.2170 6.2776 6.2776 6.3569 6.3569 6.4699 6.4699 6.6747 6.6747 6.7629 6.7629 6.8823 6.8823 6.9624 6.9624 7.0814 7.0814 7.3034 7.3034 7.5637 7.5637 7.7436 7.7436 9.2332 9.2332 9.6272 9.6272 10.0641 10.0641 10.2665 10.2665 11.0566 11.0566 11.3893 11.3893 12.3316 12.3316 12.5382 12.5382 12.9008 12.9008 13.3393 13.3393 13.6784 13.6784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3493 0.3302 ( 8321 PWs) bands (ev): -18.4125 -18.4125 -18.3528 -18.3528 -17.8168 -17.8168 -3.2497 -3.2497 -3.0959 -3.0959 -2.6601 -2.6601 -2.4796 -2.4796 -2.2871 -2.2871 -2.1870 -2.1870 -2.0815 -2.0815 -1.8111 -1.8111 -1.7725 -1.7725 1.4755 1.4755 2.5478 2.5478 2.7737 2.7737 3.3589 3.3589 3.4213 3.4213 3.5552 3.5552 3.6664 3.6664 3.7642 3.7642 3.8687 3.8687 3.9775 3.9775 4.0733 4.0733 4.1634 4.1634 4.2433 4.2433 4.3389 4.3389 4.4048 4.4048 4.7508 4.7508 5.0146 5.0146 5.1775 5.1775 5.3128 5.3128 5.4259 5.4259 5.5171 5.5171 5.6579 5.6579 5.7319 5.7319 5.7840 5.7840 5.8976 5.8976 5.9792 5.9792 6.0398 6.0398 6.1937 6.1937 6.3206 6.3206 6.3907 6.3907 6.4985 6.4985 6.5373 6.5373 6.6732 6.6732 6.7910 6.7910 6.9430 6.9430 7.1095 7.1095 7.2136 7.2136 7.3677 7.3677 7.8412 7.8412 8.8143 8.8143 9.6582 9.6582 10.4239 10.4239 10.5864 10.5864 11.1826 11.1826 11.5740 11.5740 12.0568 12.0568 13.0427 13.0427 13.3017 13.3017 13.5036 13.5036 13.6388 13.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6986 0.0000 ( 8338 PWs) bands (ev): -18.3855 -18.3855 -18.3797 -18.3797 -17.8162 -17.8162 -3.2004 -3.2004 -3.1830 -3.1830 -2.6715 -2.6715 -2.3993 -2.3993 -2.3790 -2.3790 -2.1254 -2.1254 -2.1094 -2.1094 -1.8352 -1.8352 -1.7671 -1.7671 1.6287 1.6287 2.5198 2.5198 3.2830 3.2830 3.2958 3.2958 3.3650 3.3650 3.5962 3.5962 3.7404 3.7404 3.7798 3.7798 3.9571 3.9571 4.0215 4.0215 4.0691 4.0691 4.2029 4.2029 4.2806 4.2806 4.3036 4.3036 4.5711 4.5711 4.7384 4.7384 5.0096 5.0096 5.2539 5.2539 5.2722 5.2722 5.4026 5.4026 5.4305 5.4305 5.5885 5.5885 5.5888 5.5888 5.7071 5.7071 5.7970 5.7970 5.8611 5.8611 6.0203 6.0203 6.2304 6.2304 6.2327 6.2327 6.3022 6.3022 6.4183 6.4183 6.4985 6.4985 6.6268 6.6268 6.7752 6.7752 6.8579 6.8579 7.0024 7.0024 7.1107 7.1107 7.4535 7.4535 7.6814 7.6814 8.7209 8.7209 9.7635 9.7635 10.1149 10.1149 10.1616 10.1616 11.2949 11.2949 11.7684 11.7684 12.0879 12.0879 12.4263 12.4263 13.1669 13.1669 13.3129 13.3129 13.6278 13.6278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6986 0.3302 ( 8346 PWs) bands (ev): -18.3853 -18.3853 -18.3797 -18.3797 -17.8163 -17.8163 -3.2027 -3.2027 -3.1787 -3.1787 -2.6678 -2.6678 -2.3991 -2.3991 -2.3840 -2.3840 -2.1288 -2.1288 -2.1020 -2.1020 -1.8330 -1.8330 -1.7728 -1.7728 1.9594 1.9594 2.2312 2.2312 2.7502 2.7502 3.3811 3.3811 3.6033 3.6033 3.6510 3.6510 3.7758 3.7758 3.8693 3.8693 3.9378 3.9378 4.0221 4.0221 4.1610 4.1610 4.1836 4.1836 4.2989 4.2989 4.3390 4.3390 4.5780 4.5780 4.7449 4.7449 5.0084 5.0084 5.2473 5.2473 5.2568 5.2568 5.3447 5.3447 5.4622 5.4622 5.5511 5.5511 5.6706 5.6706 5.7280 5.7280 5.8480 5.8480 5.9046 5.9046 5.9674 5.9674 6.0153 6.0153 6.1058 6.1058 6.2331 6.2331 6.4283 6.4283 6.5193 6.5193 6.5894 6.5894 6.7333 6.7333 6.8050 6.8050 6.9012 6.9012 7.2971 7.2971 7.3746 7.3746 7.9090 7.9090 8.6053 8.6053 9.3218 9.3218 10.5749 10.5749 10.8123 10.8123 10.8998 10.8998 11.9130 11.9130 12.1882 12.1882 12.6786 12.6786 13.1750 13.1750 13.3985 13.3985 13.6974 13.6974 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2439-0.0000 ( 8326 PWs) bands (ev): -18.4126 -18.4126 -18.3528 -18.3528 -17.8166 -17.8166 -3.2487 -3.2487 -3.0995 -3.0995 -2.6559 -2.6559 -2.4779 -2.4779 -2.2889 -2.2889 -2.1900 -2.1900 -2.0821 -2.0821 -1.8102 -1.8102 -1.7679 -1.7679 1.2053 1.2053 2.9520 2.9520 3.2030 3.2030 3.2512 3.2512 3.3919 3.3919 3.5281 3.5281 3.6230 3.6230 3.7372 3.7372 3.7773 3.7773 3.9189 3.9189 4.0663 4.0663 4.1449 4.1449 4.2430 4.2430 4.2705 4.2705 4.3673 4.3673 4.5467 4.5467 5.0352 5.0352 5.1401 5.1401 5.3442 5.3442 5.4316 5.4316 5.4886 5.4886 5.5831 5.5831 5.6586 5.6586 5.8431 5.8431 5.8959 5.8959 5.9590 5.9590 6.1479 6.1479 6.2170 6.2170 6.2776 6.2776 6.3569 6.3569 6.4699 6.4699 6.6747 6.6747 6.7629 6.7629 6.8823 6.8823 6.9624 6.9624 7.0814 7.0814 7.3034 7.3034 7.5637 7.5637 7.7436 7.7436 9.2332 9.2332 9.6272 9.6272 10.0641 10.0641 10.2665 10.2665 11.0566 11.0566 11.3893 11.3893 12.3316 12.3316 12.5382 12.5382 12.9008 12.9008 13.3393 13.3393 13.6784 13.6784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2439 0.3302 ( 8321 PWs) bands (ev): -18.4125 -18.4125 -18.3528 -18.3528 -17.8168 -17.8168 -3.2497 -3.2497 -3.0959 -3.0959 -2.6601 -2.6601 -2.4796 -2.4796 -2.2871 -2.2871 -2.1870 -2.1870 -2.0815 -2.0815 -1.8111 -1.8111 -1.7725 -1.7725 1.4755 1.4755 2.5478 2.5478 2.7737 2.7737 3.3589 3.3589 3.4213 3.4213 3.5552 3.5552 3.6664 3.6664 3.7642 3.7642 3.8687 3.8687 3.9775 3.9775 4.0733 4.0733 4.1634 4.1634 4.2433 4.2433 4.3389 4.3389 4.4048 4.4048 4.7508 4.7508 5.0146 5.0146 5.1775 5.1775 5.3128 5.3128 5.4259 5.4259 5.5171 5.5171 5.6579 5.6579 5.7319 5.7319 5.7840 5.7840 5.8976 5.8976 5.9792 5.9792 6.0398 6.0398 6.1937 6.1937 6.3206 6.3206 6.3907 6.3907 6.4985 6.4985 6.5373 6.5373 6.6732 6.6732 6.7910 6.7910 6.9430 6.9430 7.1095 7.1095 7.2136 7.2136 7.3677 7.3677 7.8412 7.8412 8.8143 8.8143 9.6582 9.6582 10.4239 10.4239 10.5864 10.5864 11.1826 11.1826 11.5740 11.5740 12.0568 12.0568 13.0427 13.0427 13.3017 13.3017 13.5036 13.5036 13.6388 13.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.5932-0.0000 ( 8339 PWs) bands (ev): -18.3855 -18.3855 -18.3797 -18.3797 -17.8162 -17.8162 -3.2073 -3.2073 -3.1759 -3.1759 -2.6713 -2.6713 -2.4003 -2.4003 -2.3761 -2.3761 -2.1442 -2.1442 -2.0927 -2.0927 -1.8348 -1.8348 -1.7678 -1.7678 1.6233 1.6233 2.5424 2.5424 3.2285 3.2285 3.3170 3.3170 3.3813 3.3813 3.6088 3.6088 3.7381 3.7381 3.8510 3.8510 3.9161 3.9161 3.9708 3.9708 4.0448 4.0448 4.2211 4.2211 4.2550 4.2550 4.3398 4.3398 4.4714 4.4714 4.7381 4.7381 5.1852 5.1852 5.2293 5.2293 5.2824 5.2824 5.3501 5.3501 5.4583 5.4583 5.5807 5.5807 5.6068 5.6068 5.6875 5.6875 5.8993 5.8993 5.9229 5.9229 6.0279 6.0279 6.1794 6.1794 6.2008 6.2008 6.2270 6.2270 6.4263 6.4263 6.4913 6.4913 6.6701 6.6701 6.7077 6.7077 6.8599 6.8599 6.8672 6.8672 7.1393 7.1393 7.4709 7.4709 7.6924 7.6924 8.7121 8.7121 9.8675 9.8675 10.1151 10.1151 10.7921 10.7921 10.9925 10.9925 11.2093 11.2093 11.8057 11.8057 12.6874 12.6874 12.7797 12.7797 13.6745 13.6745 13.7041 13.7041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.5932 0.3302 ( 8354 PWs) bands (ev): -18.3853 -18.3853 -18.3797 -18.3797 -17.8163 -17.8163 -3.2081 -3.2081 -3.1731 -3.1731 -2.6675 -2.6675 -2.4059 -2.4059 -2.3754 -2.3754 -2.1431 -2.1431 -2.0902 -2.0902 -1.8321 -1.8321 -1.7737 -1.7737 1.9496 1.9496 2.2485 2.2485 2.7341 2.7341 3.4556 3.4556 3.5929 3.5929 3.6384 3.6384 3.7276 3.7276 3.8382 3.8382 3.9624 3.9624 4.0147 4.0147 4.1513 4.1513 4.2436 4.2436 4.2565 4.2565 4.3621 4.3621 4.5119 4.5119 4.7668 4.7668 5.0321 5.0321 5.1759 5.1759 5.3301 5.3301 5.3769 5.3769 5.4300 5.4300 5.5573 5.5573 5.6669 5.6669 5.7362 5.7362 5.8068 5.8068 5.8900 5.8900 5.9548 5.9548 6.0849 6.0849 6.1822 6.1822 6.3012 6.3012 6.4042 6.4042 6.5628 6.5628 6.5842 6.5842 6.6679 6.6679 6.7962 6.7962 6.9011 6.9011 7.1815 7.1815 7.3456 7.3456 7.7062 7.7062 8.8729 8.8729 9.7429 9.7429 10.2231 10.2231 10.4337 10.4337 11.3108 11.3108 11.7034 11.7034 12.0449 12.0449 12.7692 12.7692 13.0585 13.0585 13.5571 13.5571 13.9499 13.9500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4546 0.0000 ( 8339 PWs) bands (ev): -18.4085 -18.4085 -18.3570 -18.3570 -17.8165 -17.8165 -3.2358 -3.2358 -3.1116 -3.1116 -2.6664 -2.6664 -2.4495 -2.4495 -2.3045 -2.3045 -2.1966 -2.1966 -2.0891 -2.0891 -1.8179 -1.8179 -1.7789 -1.7789 1.5882 1.5882 2.2582 2.2582 3.0327 3.0327 3.3382 3.3382 3.3799 3.3799 3.4633 3.4633 3.5589 3.5589 3.7379 3.7379 3.8997 3.8997 3.9980 3.9980 4.0522 4.0522 4.1895 4.1895 4.2371 4.2371 4.3032 4.3032 4.3717 4.3717 4.7956 4.7956 5.2176 5.2176 5.3081 5.3081 5.3915 5.3915 5.4247 5.4247 5.5411 5.5411 5.6686 5.6686 5.7345 5.7345 5.8214 5.8214 5.8932 5.8932 5.9742 5.9742 6.1496 6.1496 6.1850 6.1850 6.3210 6.3210 6.3827 6.3827 6.4714 6.4714 6.6638 6.6638 6.7471 6.7471 6.7881 6.7881 6.9465 6.9465 7.0395 7.0395 7.1613 7.1613 7.5257 7.5257 7.6128 7.6128 8.7413 8.7413 9.5359 9.5359 9.8089 9.8089 10.5449 10.5449 11.4046 11.4046 11.6021 11.6021 11.9349 11.9349 12.9787 12.9787 13.0265 13.0265 13.5220 13.5220 13.7502 13.7502 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 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 = 0.2500-0.4546 0.3302 ( 8341 PWs) bands (ev): -18.4084 -18.4084 -18.3569 -18.3569 -17.8166 -17.8166 -3.2336 -3.2336 -3.1143 -3.1143 -2.6696 -2.6696 -2.4497 -2.4497 -2.3011 -2.3011 -2.1972 -2.1972 -2.0878 -2.0878 -1.8126 -1.8126 -1.7857 -1.7857 1.6656 1.6656 2.2276 2.2276 2.8760 2.8760 3.2757 3.2757 3.4041 3.4041 3.6757 3.6757 3.7924 3.7924 3.8264 3.8264 3.9170 3.9170 3.9969 3.9969 4.1055 4.1055 4.2174 4.2174 4.2521 4.2521 4.3099 4.3099 4.4348 4.4348 4.7082 4.7082 4.9294 4.9294 5.1428 5.1428 5.2653 5.2653 5.3775 5.3775 5.5128 5.5128 5.5759 5.5759 5.7422 5.7422 5.8178 5.8178 5.8906 5.8906 5.9649 5.9649 6.0478 6.0478 6.1641 6.1641 6.2480 6.2480 6.3173 6.3173 6.4670 6.4670 6.5322 6.5322 6.6178 6.6178 6.7680 6.7680 6.9707 6.9707 7.1360 7.1360 7.3194 7.3194 7.4635 7.4635 8.0442 8.0442 8.1639 8.1639 9.7857 9.7857 10.4791 10.4791 11.0712 11.0712 11.6430 11.6430 11.9376 11.9376 12.1952 12.1952 12.6425 12.6425 13.0392 13.0392 13.3038 13.3038 13.4936 13.4936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1054-0.0000 ( 8326 PWs) bands (ev): -18.4222 -18.4222 -18.3435 -18.3435 -17.8169 -17.8169 -3.2529 -3.2529 -3.0589 -3.0589 -2.6493 -2.6493 -2.4902 -2.4902 -2.2491 -2.2491 -2.2456 -2.2456 -2.0824 -2.0824 -1.7914 -1.7914 -1.7790 -1.7790 1.1243 1.1243 2.6617 2.6617 3.0277 3.0277 3.1956 3.1956 3.3375 3.3375 3.4477 3.4477 3.5374 3.5374 3.6254 3.6254 3.7249 3.7249 4.0473 4.0473 4.1028 4.1028 4.1284 4.1284 4.1602 4.1602 4.2440 4.2440 4.4469 4.4469 4.7201 4.7201 5.1159 5.1159 5.1983 5.1983 5.3210 5.3210 5.4353 5.4353 5.5648 5.5648 5.6816 5.6816 5.7207 5.7207 5.8369 5.8369 6.0108 6.0108 6.0182 6.0182 6.1689 6.1689 6.2178 6.2178 6.2585 6.2585 6.3928 6.3928 6.4939 6.4939 6.7713 6.7713 6.7833 6.7833 6.8668 6.8668 7.0597 7.0597 7.2916 7.2916 7.5330 7.5330 7.6155 7.6155 7.6624 7.6624 9.4828 9.4828 9.7097 9.7097 10.2544 10.2544 10.4665 10.4665 10.9758 10.9758 11.5024 11.5024 11.6113 11.6113 12.7205 12.7205 12.7764 12.7764 13.2429 13.2429 13.7195 13.7195 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 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 = 0.2500-0.1054 0.3302 ( 8334 PWs) bands (ev): -18.4221 -18.4221 -18.3434 -18.3434 -17.8171 -17.8171 -3.2526 -3.2526 -3.0587 -3.0587 -2.6619 -2.6619 -2.4879 -2.4879 -2.2494 -2.2494 -2.2318 -2.2318 -2.0885 -2.0885 -1.7959 -1.7959 -1.7793 -1.7793 1.3005 1.3005 2.3918 2.3918 2.9001 2.9001 3.2011 3.2011 3.2825 3.2825 3.6135 3.6135 3.7305 3.7305 3.7760 3.7760 3.8083 3.8083 3.9923 3.9923 4.0738 4.0738 4.1351 4.1351 4.1766 4.1766 4.3545 4.3545 4.4425 4.4425 4.7326 4.7326 4.8713 4.8713 5.1095 5.1095 5.3268 5.3268 5.3612 5.3612 5.5181 5.5181 5.6415 5.6415 5.7751 5.7751 5.8530 5.8530 5.9661 5.9661 6.0082 6.0082 6.1092 6.1092 6.2005 6.2005 6.2635 6.2635 6.3419 6.3419 6.5247 6.5247 6.5927 6.5927 6.7003 6.7003 6.8241 6.8241 7.0122 7.0122 7.2275 7.2275 7.3987 7.3987 7.6855 7.6855 8.0088 8.0088 8.6459 8.6459 10.5593 10.5593 10.8027 10.8027 11.0025 11.0025 11.2085 11.2085 11.3740 11.3740 11.8320 11.8320 12.6906 12.6906 12.9613 12.9613 13.1310 13.1310 13.6557 13.6557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4878 0.0000 ( 8338 PWs) bands (ev): -18.3855 -18.3855 -18.3797 -18.3797 -17.8162 -17.8162 -3.2004 -3.2004 -3.1830 -3.1830 -2.6715 -2.6715 -2.3993 -2.3993 -2.3790 -2.3790 -2.1254 -2.1254 -2.1094 -2.1094 -1.8352 -1.8352 -1.7671 -1.7671 1.6287 1.6287 2.5198 2.5198 3.2830 3.2830 3.2958 3.2958 3.3650 3.3650 3.5961 3.5961 3.7404 3.7404 3.7798 3.7798 3.9571 3.9571 4.0216 4.0216 4.0691 4.0691 4.2029 4.2029 4.2806 4.2806 4.3035 4.3035 4.5711 4.5711 4.7385 4.7385 5.0096 5.0096 5.2539 5.2539 5.2722 5.2722 5.4026 5.4026 5.4305 5.4305 5.5885 5.5885 5.5889 5.5889 5.7072 5.7072 5.7970 5.7970 5.8610 5.8610 6.0203 6.0203 6.2304 6.2304 6.2327 6.2327 6.3022 6.3022 6.4183 6.4183 6.4985 6.4985 6.6269 6.6269 6.7752 6.7752 6.8579 6.8579 7.0024 7.0024 7.1107 7.1107 7.4535 7.4535 7.6814 7.6814 8.7209 8.7209 9.7635 9.7635 10.1149 10.1149 10.1616 10.1616 11.2949 11.2949 11.7684 11.7684 12.0879 12.0879 12.4263 12.4263 13.1669 13.1669 13.3128 13.3128 13.6278 13.6278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4878 0.3302 ( 8346 PWs) bands (ev): -18.3853 -18.3853 -18.3797 -18.3797 -17.8163 -17.8163 -3.2027 -3.2027 -3.1787 -3.1787 -2.6678 -2.6678 -2.3991 -2.3991 -2.3840 -2.3840 -2.1288 -2.1288 -2.1020 -2.1020 -1.8330 -1.8330 -1.7728 -1.7728 1.9593 1.9593 2.2312 2.2312 2.7502 2.7502 3.3811 3.3811 3.6033 3.6033 3.6510 3.6510 3.7758 3.7758 3.8693 3.8693 3.9378 3.9378 4.0221 4.0221 4.1610 4.1610 4.1836 4.1836 4.2989 4.2989 4.3390 4.3390 4.5780 4.5780 4.7449 4.7449 5.0084 5.0084 5.2473 5.2473 5.2568 5.2568 5.3447 5.3447 5.4622 5.4622 5.5511 5.5511 5.6706 5.6706 5.7280 5.7280 5.8480 5.8480 5.9046 5.9046 5.9674 5.9674 6.0153 6.0153 6.1058 6.1058 6.2331 6.2331 6.4283 6.4283 6.5193 6.5193 6.5894 6.5894 6.7333 6.7333 6.8050 6.8050 6.9012 6.9012 7.2971 7.2971 7.3746 7.3746 7.9090 7.9090 8.6053 8.6053 9.3218 9.3218 10.5749 10.5749 10.8123 10.8123 10.8998 10.8998 11.9130 11.9130 12.1883 12.1883 12.6786 12.6786 13.1750 13.1750 13.3985 13.3985 13.6974 13.6974 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1386 0.0000 ( 8339 PWs) bands (ev): -18.4085 -18.4085 -18.3570 -18.3570 -17.8165 -17.8165 -3.2358 -3.2358 -3.1116 -3.1116 -2.6664 -2.6664 -2.4495 -2.4495 -2.3045 -2.3045 -2.1966 -2.1966 -2.0891 -2.0891 -1.8179 -1.8179 -1.7789 -1.7789 1.5882 1.5882 2.2582 2.2582 3.0327 3.0327 3.3382 3.3382 3.3799 3.3799 3.4633 3.4633 3.5589 3.5589 3.7379 3.7379 3.8997 3.8997 3.9980 3.9980 4.0522 4.0522 4.1895 4.1895 4.2371 4.2371 4.3032 4.3032 4.3717 4.3717 4.7956 4.7956 5.2176 5.2176 5.3081 5.3081 5.3915 5.3915 5.4247 5.4247 5.5411 5.5411 5.6686 5.6686 5.7345 5.7345 5.8214 5.8214 5.8932 5.8932 5.9742 5.9742 6.1496 6.1496 6.1850 6.1850 6.3210 6.3210 6.3827 6.3827 6.4714 6.4714 6.6638 6.6638 6.7471 6.7471 6.7880 6.7880 6.9465 6.9465 7.0395 7.0395 7.1613 7.1613 7.5257 7.5257 7.6128 7.6128 8.7413 8.7413 9.5359 9.5359 9.8089 9.8089 10.5448 10.5448 11.4046 11.4046 11.6021 11.6021 11.9349 11.9349 12.9787 12.9787 13.0265 13.0265 13.5220 13.5220 13.7502 13.7502 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 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 =-0.5000-0.1386 0.3302 ( 8341 PWs) bands (ev): -18.4084 -18.4084 -18.3569 -18.3569 -17.8166 -17.8166 -3.2336 -3.2336 -3.1143 -3.1143 -2.6696 -2.6696 -2.4497 -2.4497 -2.3011 -2.3011 -2.1972 -2.1972 -2.0878 -2.0878 -1.8126 -1.8126 -1.7857 -1.7857 1.6656 1.6656 2.2276 2.2276 2.8760 2.8760 3.2757 3.2757 3.4041 3.4041 3.6757 3.6757 3.7924 3.7924 3.8264 3.8264 3.9170 3.9170 3.9969 3.9969 4.1055 4.1055 4.2174 4.2174 4.2521 4.2521 4.3099 4.3099 4.4348 4.4348 4.7082 4.7082 4.9294 4.9294 5.1428 5.1428 5.2653 5.2653 5.3775 5.3775 5.5128 5.5128 5.5759 5.5759 5.7422 5.7422 5.8178 5.8178 5.8906 5.8906 5.9649 5.9649 6.0478 6.0478 6.1641 6.1641 6.2480 6.2480 6.3173 6.3173 6.4670 6.4670 6.5322 6.5322 6.6178 6.6178 6.7680 6.7680 6.9707 6.9707 7.1360 7.1360 7.3194 7.3194 7.4635 7.4635 8.0442 8.0442 8.1639 8.1639 9.7857 9.7857 10.4791 10.4791 11.0712 11.0712 11.6430 11.6430 11.9376 11.9376 12.1952 12.1952 12.6425 12.6425 13.0392 13.0392 13.3038 13.3038 13.4936 13.4936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1864 0.0000 ( 8352 PWs) bands (ev): -18.4191 -18.4191 -18.3467 -18.3467 -17.8168 -17.8168 -3.2359 -3.2359 -3.0697 -3.0697 -2.6624 -2.6624 -2.4530 -2.4530 -2.2727 -2.2727 -2.2525 -2.2525 -2.0980 -2.0980 -1.8092 -1.8092 -1.7820 -1.7820 1.5546 1.5546 2.0147 2.0147 2.9012 2.9012 3.2748 3.2748 3.3467 3.3467 3.3901 3.3901 3.4369 3.4369 3.8499 3.8499 3.9118 3.9118 3.9898 3.9898 4.0270 4.0270 4.1443 4.1443 4.1926 4.1926 4.2194 4.2194 4.4184 4.4184 4.5664 4.5664 5.2492 5.2492 5.3056 5.3056 5.4934 5.4934 5.5192 5.5192 5.5440 5.5440 5.7469 5.7469 5.9034 5.9034 6.0090 6.0090 6.0248 6.0248 6.0609 6.0609 6.1497 6.1497 6.1883 6.1883 6.3218 6.3218 6.4134 6.4134 6.6017 6.6017 6.7321 6.7321 6.8262 6.8262 6.9160 6.9160 6.9667 6.9667 7.0899 7.0899 7.1526 7.1526 7.5617 7.5617 7.6462 7.6462 9.1856 9.1856 9.4687 9.4687 10.2941 10.2941 10.3068 10.3068 11.1792 11.1792 11.2474 11.2474 12.0570 12.0570 12.5075 12.5075 12.8745 12.8745 13.5098 13.5098 14.1759 14.1760 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1864 0.3302 ( 8328 PWs) bands (ev): -18.4190 -18.4190 -18.3466 -18.3466 -17.8169 -17.8169 -3.2322 -3.2322 -3.0772 -3.0772 -2.6697 -2.6697 -2.4554 -2.4554 -2.2674 -2.2674 -2.2383 -2.2383 -2.1086 -2.1086 -1.7992 -1.7992 -1.7909 -1.7909 1.4629 1.4629 2.1656 2.1656 3.0614 3.0614 3.0954 3.0954 3.2004 3.2004 3.6898 3.6898 3.7714 3.7714 3.8861 3.8861 3.9450 3.9450 3.9998 3.9998 4.0981 4.0981 4.2054 4.2054 4.2348 4.2348 4.2663 4.2663 4.4535 4.4535 4.6422 4.6422 4.8533 4.8533 5.0759 5.0759 5.2237 5.2237 5.2853 5.2853 5.4940 5.4940 5.6445 5.6445 5.8568 5.8568 5.8882 5.8882 5.9979 5.9979 6.0088 6.0088 6.0606 6.0606 6.0941 6.0941 6.2877 6.2877 6.4078 6.4078 6.4437 6.4437 6.5625 6.5625 6.6621 6.6621 6.7642 6.7642 6.8888 6.8888 7.2208 7.2208 7.5214 7.5214 7.6363 7.6363 7.7051 7.7051 9.4017 9.4017 10.4465 10.4465 10.5576 10.5576 11.0399 11.0399 11.3590 11.3590 11.5984 11.5984 11.9242 11.9242 12.4402 12.4402 12.7969 12.7969 13.3568 13.3568 13.5228 13.5228 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 0.5533 0.5533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4047 ev ! total energy = -773.40977618 Ry Harris-Foulkes estimate = -773.40977618 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -131.82568203 Ry hartree contribution = 150.10565880 Ry xc contribution = -280.46305621 Ry ewald contribution = -511.22661462 Ry smearing contrib. (-TS) = -0.00008212 Ry convergence has been achieved in 12 iterations Writing output data file Rb3Au7.save init_run : 5.03s CPU 5.71s WALL ( 1 calls) electrons : 173.59s CPU 179.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.80s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 148.22s CPU 150.46s WALL ( 13 calls) sum_band : 22.00s CPU 23.95s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.20s WALL ( 13 calls) newd : 3.10s CPU 4.91s WALL ( 13 calls) mix_rho : 0.12s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.39s WALL ( 540 calls) cegterg : 141.03s CPU 143.08s WALL ( 260 calls) Called by sum_band: sum_band:bec : 3.17s CPU 3.16s WALL ( 260 calls) addusdens : 2.16s CPU 3.98s WALL ( 13 calls) Called by *egterg: h_psi : 85.99s CPU 86.87s WALL ( 1237 calls) s_psi : 8.90s CPU 8.80s WALL ( 1237 calls) g_psi : 0.20s CPU 0.18s WALL ( 957 calls) cdiaghg : 32.96s CPU 33.36s WALL ( 1197 calls) cegterg:over : 6.34s CPU 6.43s WALL ( 957 calls) cegterg:upda : 5.14s CPU 5.11s WALL ( 957 calls) cegterg:last : 1.79s CPU 1.80s WALL ( 260 calls) cdiaghg:chol : 2.12s CPU 2.10s WALL ( 1197 calls) cdiaghg:inve : 1.54s CPU 1.57s WALL ( 1197 calls) cdiaghg:para : 2.71s CPU 2.86s WALL ( 2394 calls) Called by h_psi: h_psi:vloc : 68.37s CPU 68.99s WALL ( 1237 calls) h_psi:vnl : 17.39s CPU 17.62s WALL ( 1237 calls) add_vuspsi : 9.37s CPU 9.51s WALL ( 1237 calls) General routines calbec : 10.59s CPU 10.83s WALL ( 1497 calls) fft : 0.42s CPU 0.41s WALL ( 397 calls) ffts : 0.01s CPU 0.03s WALL ( 104 calls) fftw : 72.39s CPU 72.90s WALL ( 443140 calls) interpolate : 0.14s CPU 0.15s WALL ( 104 calls) Parallel routines fft_scatter : 21.30s CPU 21.68s WALL ( 443641 calls) PWSCF : 3m 3.98s CPU 3m12.31s WALL This run was terminated on: 20: 9:41 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=