Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 20 5 3000 732 111 Max 51 21 6 3007 766 120 Sum 3635 1441 417 216159 53953 8291 bravais-lattice index = 14 lattice parameter (alat) = 9.5960 a.u. unit-cell volume = 1465.6055 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 9.596029 celldm(2)= 1.168964 celldm(3)= 1.418866 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 1.168964 0.000000 ) a(3) = ( 0.000000 0.000000 1.418866 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.855458 -0.000000 ) b(3) = ( 0.000000 0.000000 0.704788 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 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. # 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 Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] 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 [1,0,0] 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2349294), wk = 0.0416667 k( 3) = ( 0.0000000 0.2138646 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2138646 0.2349294), wk = 0.0416667 k( 5) = ( 0.0000000 -0.4277291 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4277291 0.2349294), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2349294), wk = 0.0833333 k( 9) = ( 0.2500000 0.2138646 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2138646 0.2349294), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4277291 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4277291 0.2349294), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2349294), wk = 0.0416667 k( 15) = ( -0.5000000 0.2138646 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2138646 0.2349294), wk = 0.0416667 k( 17) = ( -0.5000000 -0.4277291 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4277291 0.2349294), wk = 0.0416667 k( 19) = ( 0.0000000 0.2138646 -0.2349294), wk = 0.0416667 k( 20) = ( -0.2500000 0.2138646 -0.2349294), wk = 0.0833333 k( 21) = ( 0.5000000 0.2138646 -0.2349294), 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 = 0.0416667 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 = 0.0833333 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) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 21) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0416667 Dense grid: 216159 G-vectors FFT dimensions: ( 64, 75, 90) Smooth grid: 53953 G-vectors FFT dimensions: ( 40, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 194, 62) NL pseudopotentials 0.30 Mb ( 97, 204) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 3003) G-vector shells 0.01 Mb ( 1527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 194, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.17 Mb ( 9600, 8) Initial potential from superposition of free atoms starting charge 51.95365, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 70.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 3.7 total cpu time spent up to now is 16.9 secs total energy = -345.83723934 Ry Harris-Foulkes estimate = -345.99882287 Ry estimated scf accuracy < 0.22791095 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 3.8 total cpu time spent up to now is 22.9 secs total energy = -345.84915141 Ry Harris-Foulkes estimate = -346.06043526 Ry estimated scf accuracy < 0.45746479 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.6 total cpu time spent up to now is 27.9 secs total energy = -345.94160205 Ry Harris-Foulkes estimate = -345.94754553 Ry estimated scf accuracy < 0.01246348 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 4.7 total cpu time spent up to now is 34.4 secs total energy = -345.94687819 Ry Harris-Foulkes estimate = -345.94724686 Ry estimated scf accuracy < 0.00114924 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 39.5 secs total energy = -345.94704006 Ry Harris-Foulkes estimate = -345.94705872 Ry estimated scf accuracy < 0.00005590 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 4.0 total cpu time spent up to now is 45.5 secs total energy = -345.94706222 Ry Harris-Foulkes estimate = -345.94706144 Ry estimated scf accuracy < 0.00000142 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 3.1 total cpu time spent up to now is 50.8 secs total energy = -345.94706277 Ry Harris-Foulkes estimate = -345.94706290 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-10, avg # of iterations = 2.6 total cpu time spent up to now is 55.3 secs total energy = -345.94706291 Ry Harris-Foulkes estimate = -345.94706296 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 59.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6721 PWs) bands (ev): -21.5405 -21.5405 -21.5244 -21.5244 -6.3084 -6.3084 -6.2224 -6.2224 -5.8932 -5.8932 -5.4904 -5.4904 -5.3825 -5.3825 -5.3750 -5.3750 -5.3365 -5.3365 -4.8421 -4.8421 -0.4948 -0.4948 0.1945 0.1945 0.3455 0.3455 0.7795 0.7795 1.0250 1.0250 1.8786 1.8786 1.9809 1.9809 2.2968 2.2968 2.5650 2.5650 2.7310 2.7310 3.1230 3.1230 3.4792 3.4792 3.9773 3.9773 4.2745 4.2745 4.8174 4.8174 5.5482 5.5482 6.3264 6.3264 7.3152 7.3152 7.5095 7.5095 8.4500 8.4501 8.4622 8.4622 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 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 0.2349 ( 6720 PWs) bands (ev): -21.5396 -21.5396 -21.5253 -21.5253 -6.2972 -6.2972 -6.2523 -6.2523 -5.7988 -5.7988 -5.5121 -5.5121 -5.3840 -5.3840 -5.3558 -5.3558 -5.3082 -5.3082 -4.9967 -4.9967 -0.3487 -0.3487 0.2427 0.2427 0.4583 0.4583 0.8530 0.8530 1.0291 1.0291 1.8847 1.8847 1.9565 1.9565 2.2940 2.2940 2.5601 2.5601 2.7239 2.7239 2.8934 2.8934 3.1247 3.1247 3.3987 3.3987 4.2728 4.2728 5.0500 5.0500 5.3668 5.3668 6.7510 6.7510 8.3515 8.3515 8.3996 8.3996 8.9835 8.9835 9.1289 9.1289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2139-0.0000 ( 6713 PWs) bands (ev): -21.5381 -21.5381 -21.5266 -21.5266 -6.3136 -6.3136 -6.2680 -6.2680 -5.8051 -5.8051 -5.5564 -5.5564 -5.3986 -5.3986 -5.3516 -5.3516 -5.2578 -5.2578 -4.8927 -4.8927 -0.2131 -0.2131 0.3717 0.3717 0.4731 0.4731 0.9006 0.9006 1.0282 1.0282 1.7622 1.7622 1.9081 1.9081 2.1816 2.1816 2.2639 2.2639 2.6247 2.6247 2.8724 2.8724 3.3651 3.3651 3.4826 3.4826 3.9292 3.9292 4.4020 4.4020 5.2639 5.2639 7.3757 7.3757 8.1591 8.1591 8.5788 8.5788 8.8099 8.8099 8.8288 8.8289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2139 0.2349 ( 6734 PWs) bands (ev): -21.5374 -21.5374 -21.5273 -21.5273 -6.3182 -6.3182 -6.2819 -6.2819 -5.7600 -5.7600 -5.5760 -5.5760 -5.3661 -5.3661 -5.3412 -5.3412 -5.2449 -5.2449 -4.9633 -4.9633 -0.1480 -0.1480 0.3155 0.3155 0.5281 0.5281 0.9135 0.9135 1.0299 1.0299 1.5463 1.5463 1.9112 1.9112 2.1524 2.1524 2.2579 2.2579 2.6095 2.6095 2.7748 2.7748 3.0548 3.0548 3.7726 3.7726 4.3629 4.3629 4.6100 4.6100 5.1021 5.1021 7.4165 7.4165 8.1423 8.1423 8.8759 8.8759 9.1457 9.1457 9.3789 9.3789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4277 0.0000 ( 6732 PWs) bands (ev): -21.5323 -21.5323 -21.5323 -21.5323 -6.3106 -6.3106 -6.3106 -6.3106 -5.6746 -5.6746 -5.6746 -5.6746 -5.3701 -5.3701 -5.3701 -5.3701 -5.0640 -5.0640 -5.0640 -5.0640 0.3506 0.3506 0.3507 0.3507 0.9058 0.9058 0.9060 0.9060 1.1941 1.1941 1.1943 1.1943 1.8954 1.8954 1.8955 1.8955 2.3436 2.3436 2.3437 2.3437 2.6461 2.6461 2.6462 2.6462 3.5081 3.5081 3.5081 3.5081 4.7976 4.7976 4.7977 4.7977 8.6795 8.6795 8.6795 8.6795 9.4514 9.4514 9.4514 9.4514 9.7140 9.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4277 0.2349 ( 6730 PWs) bands (ev): -21.5323 -21.5323 -21.5323 -21.5323 -6.3228 -6.3228 -6.3228 -6.3228 -5.6838 -5.6838 -5.6838 -5.6838 -5.3473 -5.3473 -5.3473 -5.3473 -5.0454 -5.0454 -5.0454 -5.0454 0.2172 0.2172 0.2173 0.2173 0.8799 0.8799 0.8801 0.8801 1.0667 1.0667 1.0668 1.0668 1.9657 1.9657 1.9659 1.9659 2.2915 2.2915 2.2917 2.2917 2.6401 2.6401 2.6403 2.6403 4.1903 4.1903 4.1903 4.1903 4.8257 4.8257 4.8257 4.8257 7.7477 7.7477 7.7478 7.7478 9.6752 9.6752 9.6752 9.6753 9.9442 9.9443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6734 PWs) bands (ev): -21.5396 -21.5396 -21.5238 -21.5238 -6.3214 -6.3214 -6.3004 -6.3004 -5.8898 -5.8898 -5.4827 -5.4827 -5.4151 -5.4151 -5.3347 -5.3347 -5.2495 -5.2495 -4.8133 -4.8133 -0.4901 -0.4901 0.1677 0.1677 0.3710 0.3710 0.7568 0.7568 1.0322 1.0322 1.8577 1.8577 2.0127 2.0127 2.2970 2.2970 2.5603 2.5603 2.7707 2.7707 3.1118 3.1118 3.3095 3.3095 3.7734 3.7734 4.0158 4.0158 4.7395 4.7395 5.1228 5.1228 6.6986 6.6986 7.5511 7.5511 7.7306 7.7306 8.1529 8.1529 9.5177 9.5183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2349 ( 6755 PWs) bands (ev): -21.5388 -21.5388 -21.5245 -21.5245 -6.3082 -6.3082 -6.2829 -6.2829 -5.8107 -5.8107 -5.5138 -5.5138 -5.4363 -5.4363 -5.3576 -5.3576 -5.2764 -5.2764 -4.8851 -4.8851 -0.3407 -0.3407 0.2323 0.2323 0.4507 0.4507 0.8370 0.8370 1.0304 1.0304 1.9030 1.9030 2.0214 2.0214 2.2817 2.2817 2.5717 2.5717 2.7748 2.7748 2.9295 2.9295 3.1313 3.1313 3.3305 3.3305 3.7883 3.7883 4.7040 4.7040 5.2256 5.2256 6.9682 6.9682 8.1136 8.1136 8.4983 8.4983 8.8451 8.8451 9.7081 9.7097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2139-0.0000 ( 6743 PWs) bands (ev): -21.5372 -21.5372 -21.5260 -21.5260 -6.3114 -6.3114 -6.2942 -6.2942 -5.8159 -5.8159 -5.5040 -5.5040 -5.4239 -5.4239 -5.3471 -5.3471 -5.2147 -5.2147 -4.9367 -4.9367 -0.2072 -0.2072 0.3720 0.3720 0.4824 0.4824 0.8870 0.8870 1.0368 1.0368 1.7533 1.7533 1.9424 1.9424 2.1785 2.1785 2.2797 2.2797 2.6707 2.6707 2.8882 2.8882 3.3883 3.3883 3.4699 3.4699 3.9669 3.9669 4.0374 4.0374 4.9153 4.9153 7.4893 7.4893 8.1149 8.1149 8.5941 8.5941 8.7892 8.7892 9.4103 9.4104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2139 0.2349 ( 6738 PWs) bands (ev): -21.5367 -21.5367 -21.5265 -21.5265 -6.3101 -6.3101 -6.2865 -6.2865 -5.7476 -5.7476 -5.5460 -5.5460 -5.4054 -5.4054 -5.3537 -5.3537 -5.2620 -5.2620 -4.9589 -4.9589 -0.1360 -0.1360 0.3371 0.3371 0.5151 0.5151 0.9041 0.9041 1.0354 1.0354 1.6198 1.6198 1.9467 1.9467 2.1619 2.1619 2.2478 2.2478 2.6665 2.6665 2.8503 2.8503 3.0899 3.0899 3.7108 3.7108 4.0815 4.0815 4.5190 4.5190 4.8045 4.8045 7.4139 7.4139 8.0669 8.0669 8.3537 8.3537 8.8798 8.8798 9.2617 9.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4277 0.0000 ( 6680 PWs) bands (ev): -21.5315 -21.5315 -21.5315 -21.5315 -6.3045 -6.3045 -6.2915 -6.2915 -5.6586 -5.6586 -5.5865 -5.5865 -5.4201 -5.4201 -5.3641 -5.3641 -5.1328 -5.1328 -5.1298 -5.1298 0.3499 0.3499 0.3566 0.3566 0.9038 0.9038 0.9265 0.9265 1.1830 1.1830 1.1985 1.1985 1.9037 1.9037 1.9303 1.9303 2.3712 2.3712 2.4526 2.4526 2.7042 2.7042 2.7099 2.7099 3.5637 3.5637 3.5807 3.5807 4.4422 4.4422 4.5097 4.5097 8.5741 8.5741 8.7080 8.7080 8.9594 8.9594 9.1674 9.1674 9.9546 9.9553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4277 0.2349 ( 6736 PWs) bands (ev): -21.5315 -21.5315 -21.5315 -21.5315 -6.3067 -6.3067 -6.2968 -6.2968 -5.6519 -5.6519 -5.5992 -5.5992 -5.3882 -5.3882 -5.3540 -5.3540 -5.1410 -5.1410 -5.1320 -5.1320 0.2363 0.2363 0.2449 0.2449 0.8895 0.8895 0.9162 0.9162 1.0850 1.0850 1.0938 1.0938 1.9612 1.9612 1.9839 1.9839 2.3427 2.3427 2.4001 2.4001 2.6779 2.6779 2.7082 2.7082 4.1698 4.1698 4.1769 4.1769 4.5942 4.5942 4.6328 4.6328 7.6927 7.6927 7.7087 7.7087 8.3449 8.3449 8.3607 8.3607 10.4866 10.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6764 PWs) bands (ev): -21.5387 -21.5387 -21.5232 -21.5232 -6.3957 -6.3957 -6.3041 -6.3041 -5.8857 -5.8857 -5.4715 -5.4715 -5.4361 -5.4361 -5.3241 -5.3241 -5.1585 -5.1585 -4.7858 -4.7858 -0.4874 -0.4874 0.1401 0.1401 0.3918 0.3918 0.7411 0.7411 1.0401 1.0401 1.8372 1.8372 2.0835 2.0835 2.3052 2.3052 2.5633 2.5633 2.8097 2.8097 2.8414 2.8414 3.1669 3.1669 3.6826 3.6826 3.9489 3.9489 4.5955 4.5955 4.8997 4.8997 7.1261 7.1261 7.7343 7.7343 7.9862 7.9862 8.2334 8.2334 9.0986 9.0986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2349 ( 6746 PWs) bands (ev): -21.5381 -21.5381 -21.5238 -21.5238 -6.3369 -6.3369 -6.2990 -6.2990 -5.8166 -5.8166 -5.5261 -5.5261 -5.4535 -5.4535 -5.3359 -5.3359 -5.2783 -5.2783 -4.7886 -4.7886 -0.3326 -0.3326 0.2207 0.2207 0.4374 0.4374 0.8249 0.8249 1.0270 1.0270 1.9072 1.9072 2.1036 2.1036 2.2695 2.2695 2.5814 2.5814 2.8311 2.8311 2.9300 2.9300 3.1542 3.1542 3.2949 3.2949 3.4014 3.4014 4.4075 4.4075 5.1906 5.1906 7.1567 7.1567 7.4875 7.4875 8.7738 8.7738 8.9937 8.9937 9.1607 9.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2139 0.0000 ( 6744 PWs) bands (ev): -21.5364 -21.5364 -21.5254 -21.5254 -6.3375 -6.3375 -6.2960 -6.2960 -5.8188 -5.8188 -5.4520 -5.4520 -5.4294 -5.4294 -5.3381 -5.3381 -5.1861 -5.1861 -4.9933 -4.9933 -0.2031 -0.2031 0.3744 0.3744 0.4885 0.4885 0.8730 0.8730 1.0460 1.0460 1.7498 1.7498 1.9754 1.9754 2.1998 2.1998 2.2716 2.2716 2.7204 2.7204 2.8944 2.8944 3.3690 3.3690 3.4155 3.4155 3.7615 3.7615 4.0805 4.0805 4.6634 4.6634 7.6101 7.6101 7.9682 7.9682 8.6990 8.6990 8.7244 8.7244 9.4298 9.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2139 0.2349 ( 6738 PWs) bands (ev): -21.5359 -21.5359 -21.5258 -21.5258 -6.3087 -6.3087 -6.2912 -6.2912 -5.7290 -5.7290 -5.4964 -5.4964 -5.4258 -5.4258 -5.3657 -5.3657 -5.3125 -5.3125 -4.9586 -4.9586 -0.1239 -0.1239 0.3606 0.3606 0.5002 0.5002 0.8938 0.8938 1.0354 1.0354 1.6733 1.6733 1.9780 1.9780 2.1895 2.1895 2.2432 2.2432 2.7483 2.7483 2.9239 2.9239 3.1479 3.1479 3.5704 3.5704 3.8780 3.8780 4.3985 4.3985 4.6751 4.6751 7.3275 7.3275 7.4627 7.4627 8.2231 8.2231 8.5497 8.5497 9.4639 9.4639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4277 0.0000 ( 6748 PWs) bands (ev): -21.5308 -21.5308 -21.5308 -21.5308 -6.2885 -6.2885 -6.2885 -6.2885 -5.5556 -5.5556 -5.5556 -5.5556 -5.3951 -5.3951 -5.3951 -5.3951 -5.2289 -5.2289 -5.2289 -5.2289 0.3556 0.3556 0.3558 0.3558 0.9249 0.9249 0.9250 0.9250 1.1810 1.1810 1.1811 1.1811 1.9316 1.9316 1.9317 1.9317 2.4682 2.4682 2.4683 2.4683 2.7972 2.7972 2.7974 2.7974 3.6539 3.6539 3.6539 3.6539 4.2075 4.2075 4.2076 4.2076 8.2099 8.2099 8.2099 8.2099 9.1333 9.1333 9.1334 9.1334 9.5513 9.5513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4277 0.2349 ( 6744 PWs) bands (ev): -21.5308 -21.5308 -21.5308 -21.5308 -6.2850 -6.2850 -6.2850 -6.2850 -5.5157 -5.5157 -5.5157 -5.5157 -5.3873 -5.3873 -5.3873 -5.3873 -5.2818 -5.2818 -5.2818 -5.2818 0.2587 0.2587 0.2588 0.2588 0.9210 0.9210 0.9212 0.9212 1.1119 1.1119 1.1120 1.1120 1.9762 1.9762 1.9763 1.9763 2.4500 2.4500 2.4501 2.4501 2.7853 2.7853 2.7855 2.7855 4.0942 4.0942 4.0942 4.0942 4.5133 4.5133 4.5133 4.5133 7.4532 7.4532 7.4532 7.4532 7.7432 7.7432 7.7432 7.7433 10.5190 10.5191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2139-0.2349 ( 6734 PWs) bands (ev): -21.5374 -21.5374 -21.5273 -21.5273 -6.3182 -6.3182 -6.2819 -6.2819 -5.7600 -5.7600 -5.5760 -5.5760 -5.3661 -5.3661 -5.3412 -5.3412 -5.2449 -5.2449 -4.9633 -4.9633 -0.1480 -0.1480 0.3156 0.3156 0.5280 0.5280 0.9135 0.9135 1.0299 1.0299 1.5463 1.5463 1.9112 1.9112 2.1525 2.1525 2.2578 2.2578 2.6095 2.6095 2.7748 2.7748 3.0548 3.0548 3.7726 3.7726 4.3629 4.3629 4.6100 4.6100 5.1021 5.1021 7.4166 7.4166 8.1423 8.1423 8.8759 8.8759 9.1456 9.1457 9.3789 9.3789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2139-0.2349 ( 6738 PWs) bands (ev): -21.5367 -21.5367 -21.5265 -21.5265 -6.3101 -6.3101 -6.2865 -6.2865 -5.7476 -5.7476 -5.5460 -5.5460 -5.4054 -5.4054 -5.3537 -5.3537 -5.2620 -5.2620 -4.9589 -4.9589 -0.1360 -0.1360 0.3372 0.3372 0.5150 0.5150 0.9040 0.9040 1.0354 1.0354 1.6198 1.6198 1.9466 1.9466 2.1620 2.1620 2.2478 2.2478 2.6665 2.6665 2.8503 2.8503 3.0899 3.0899 3.7108 3.7108 4.0815 4.0815 4.5190 4.5190 4.8045 4.8045 7.4139 7.4139 8.0669 8.0669 8.3537 8.3537 8.8798 8.8798 9.2617 9.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2139-0.2349 ( 6738 PWs) bands (ev): -21.5359 -21.5359 -21.5258 -21.5258 -6.3087 -6.3087 -6.2912 -6.2912 -5.7290 -5.7290 -5.4964 -5.4964 -5.4258 -5.4258 -5.3657 -5.3657 -5.3125 -5.3125 -4.9586 -4.9586 -0.1239 -0.1239 0.3607 0.3607 0.5001 0.5001 0.8938 0.8938 1.0354 1.0354 1.6732 1.6732 1.9780 1.9780 2.1896 2.1896 2.2431 2.2431 2.7483 2.7483 2.9238 2.9238 3.1479 3.1479 3.5704 3.5704 3.8780 3.8780 4.3985 4.3985 4.6751 4.6751 7.3275 7.3275 7.4627 7.4627 8.2231 8.2231 8.5497 8.5497 9.4639 9.4639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0303 ev ! total energy = -345.94706296 Ry Harris-Foulkes estimate = -345.94706296 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.41669978 Ry hartree contribution = 72.84251585 Ry xc contribution = -135.53842997 Ry ewald contribution = -195.83444906 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbTeAu.save init_run : 2.08s CPU 2.24s WALL ( 1 calls) electrons : 52.08s CPU 52.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.58s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 43.03s CPU 43.69s WALL ( 10 calls) sum_band : 7.47s CPU 7.56s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.48s CPU 1.53s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 441 calls) cegterg : 41.72s CPU 42.36s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.37s WALL ( 210 calls) addusdens : 1.28s CPU 1.28s WALL ( 10 calls) Called by *egterg: h_psi : 24.90s CPU 25.58s WALL ( 962 calls) s_psi : 1.53s CPU 1.45s WALL ( 962 calls) g_psi : 0.03s CPU 0.03s WALL ( 731 calls) cdiaghg : 13.27s CPU 13.14s WALL ( 920 calls) cegterg:over : 1.56s CPU 1.53s WALL ( 731 calls) cegterg:upda : 0.85s CPU 0.83s WALL ( 731 calls) cegterg:last : 0.23s CPU 0.30s WALL ( 210 calls) cdiaghg:chol : 0.44s CPU 0.54s WALL ( 920 calls) cdiaghg:inve : 0.34s CPU 0.31s WALL ( 920 calls) cdiaghg:para : 0.83s CPU 0.80s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 21.61s CPU 22.24s WALL ( 962 calls) h_psi:vnl : 3.28s CPU 3.31s WALL ( 962 calls) add_vuspsi : 1.65s CPU 1.73s WALL ( 962 calls) General routines calbec : 2.15s CPU 2.07s WALL ( 1172 calls) fft : 0.26s CPU 0.27s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 24.14s CPU 24.93s WALL ( 180064 calls) interpolate : 0.09s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 18.76s CPU 19.31s WALL ( 180448 calls) PWSCF : 0m59.78s CPU 1m 3.89s WALL This run was terminated on: 20:37:32 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=