Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:19 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 62 48 13 2238 1513 221 Max 63 49 14 2241 1526 226 Sum 4507 3473 961 161239 109491 15981 bravais-lattice index = 14 lattice parameter (alat) = 14.9755 a.u. unit-cell volume = 2291.8641 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 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)= 14.975539 celldm(2)= 1.000000 celldm(3)= 0.700621 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.226553 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.226553 0.973999 0.000000 ) a(3) = ( 0.000000 0.000000 0.700621 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.232601 -0.000000 ) b(2) = ( 0.000000 1.026695 -0.000000 ) b(3) = ( 0.000000 0.000000 1.427306 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3503104 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3503104 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3568264), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7136528), wk = 0.0277778 k( 4) = ( 0.0000000 0.3422318 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3422318 0.3568264), wk = 0.1111111 k( 6) = ( 0.0000000 0.3422318 -0.7136528), wk = 0.0555556 k( 7) = ( 0.3333333 0.0775336 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0775336 0.3568264), wk = 0.1111111 k( 9) = ( 0.3333333 0.0775336 -0.7136528), wk = 0.0555556 k( 10) = ( 0.3333333 0.4197654 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4197654 0.3568264), wk = 0.1111111 k( 12) = ( 0.3333333 0.4197654 -0.7136528), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2646981 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2646981 0.3568264), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2646981 -0.7136528), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 161239 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 109491 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 400, 124) NL pseudopotentials 0.88 Mb ( 200, 288) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2241) G-vector shells 0.01 Mb ( 1135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 400, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.09 Mb ( 288, 2, 124) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.95324, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 1.76E-04, avg # of iterations = 5.4 total cpu time spent up to now is 32.8 secs total energy = -788.90193369 Ry Harris-Foulkes estimate = -788.98715398 Ry estimated scf accuracy < 0.13730890 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.4 total cpu time spent up to now is 47.6 secs total energy = -788.85840168 Ry Harris-Foulkes estimate = -789.03061410 Ry estimated scf accuracy < 0.44048755 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -788.95140460 Ry Harris-Foulkes estimate = -788.96435117 Ry estimated scf accuracy < 0.03863768 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.6 secs total energy = -788.95713182 Ry Harris-Foulkes estimate = -788.95764645 Ry estimated scf accuracy < 0.00141421 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 5.6 total cpu time spent up to now is 82.9 secs total energy = -788.95747687 Ry Harris-Foulkes estimate = -788.95758887 Ry estimated scf accuracy < 0.00026163 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 93.1 secs total energy = -788.95753732 Ry Harris-Foulkes estimate = -788.95753791 Ry estimated scf accuracy < 0.00000633 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 2.2 total cpu time spent up to now is 104.3 secs total energy = -788.95753971 Ry Harris-Foulkes estimate = -788.95753964 Ry estimated scf accuracy < 0.00000076 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-10, avg # of iterations = 2.5 total cpu time spent up to now is 115.1 secs total energy = -788.95753993 Ry Harris-Foulkes estimate = -788.95753991 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-11, avg # of iterations = 2.2 total cpu time spent up to now is 126.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13633 PWs) bands (ev): -22.1222 -22.1222 -22.1211 -22.1211 -10.9793 -10.9793 -10.6834 -10.6834 -10.3828 -10.3828 -10.3698 -10.3698 -10.3110 -10.3110 -10.2738 -10.2738 -6.8187 -6.8187 -6.8130 -6.8130 -5.9710 -5.9710 -5.9435 -5.9435 -5.9365 -5.9365 -5.9282 -5.9282 -0.9091 -0.9091 -0.8433 -0.8433 -0.2866 -0.2866 0.1900 0.1900 0.3073 0.3073 0.7707 0.7707 0.8318 0.8318 0.8514 0.8514 0.9507 0.9507 0.9710 0.9710 1.1225 1.1225 1.1364 1.1364 1.1759 1.1759 1.2866 1.2866 1.3665 1.3665 1.6407 1.6407 1.9162 1.9162 1.9929 1.9929 2.7616 2.7616 2.9246 2.9246 3.3158 3.3158 3.3796 3.3796 3.4653 3.4653 3.5899 3.5899 3.6486 3.6486 3.7258 3.7258 3.7313 3.7313 3.8633 3.8633 3.9017 3.9017 3.9894 3.9894 4.0171 4.0171 4.0385 4.0385 4.1349 4.1349 4.2300 4.2300 4.3298 4.3298 4.3659 4.3659 4.5628 4.5628 4.5964 4.5964 6.1362 6.1362 7.9342 7.9342 8.3744 8.3744 8.5636 8.5636 8.6056 8.6056 8.8901 8.8901 9.0314 9.0314 9.2085 9.2085 9.3459 9.3459 10.0735 10.0735 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 0.0000 0.3568 ( 13672 PWs) bands (ev): -22.1217 -22.1217 -22.1210 -22.1210 -10.9304 -10.9304 -10.7149 -10.7149 -10.3671 -10.3671 -10.3655 -10.3655 -10.3146 -10.3146 -10.3070 -10.3070 -6.8199 -6.8199 -6.8156 -6.8156 -5.9675 -5.9675 -5.9519 -5.9519 -5.9428 -5.9428 -5.9326 -5.9326 -0.8107 -0.8107 -0.7794 -0.7794 -0.5178 -0.5178 -0.0698 -0.0698 0.4195 0.4195 0.6991 0.6991 0.9009 0.9009 0.9138 0.9138 0.9780 0.9780 1.0063 1.0063 1.0677 1.0677 1.1530 1.1530 1.2036 1.2036 1.2800 1.2800 1.4250 1.4250 1.7031 1.7031 1.7601 1.7601 1.8865 1.8865 2.8882 2.8882 3.0306 3.0306 3.2899 3.2899 3.4028 3.4028 3.4457 3.4457 3.5259 3.5259 3.5612 3.5612 3.6569 3.6569 3.7220 3.7220 3.7621 3.7621 3.7938 3.7938 3.9407 3.9407 4.1267 4.1267 4.1808 4.1808 4.2457 4.2457 4.2720 4.2720 4.3351 4.3351 4.4355 4.4355 4.4508 4.4508 4.5778 4.5778 6.8453 6.8453 7.9339 7.9339 8.1289 8.1289 8.5162 8.5162 8.7444 8.7444 8.8615 8.8615 9.0680 9.0680 9.3150 9.3150 10.0112 10.0112 10.0328 10.0328 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 0.0000-0.7137 ( 13692 PWs) bands (ev): -22.1210 -22.1210 -22.1210 -22.1210 -10.8149 -10.8149 -10.8149 -10.8149 -10.3513 -10.3513 -10.3513 -10.3513 -10.3331 -10.3331 -10.3331 -10.3331 -6.8202 -6.8202 -6.8202 -6.8202 -5.9671 -5.9671 -5.9671 -5.9671 -5.9380 -5.9380 -5.9380 -5.9380 -0.6758 -0.6758 -0.6758 -0.6758 -0.5108 -0.5108 -0.5108 -0.5108 0.5190 0.5190 0.5190 0.5190 0.9224 0.9224 0.9224 0.9224 0.9837 0.9837 0.9837 0.9837 1.1011 1.1011 1.1011 1.1011 1.2870 1.2870 1.2870 1.2870 1.5897 1.5897 1.5897 1.5897 1.7869 1.7869 1.7869 1.7869 3.1608 3.1608 3.1608 3.1608 3.2825 3.2825 3.2825 3.2825 3.3887 3.3887 3.3887 3.3887 3.5104 3.5104 3.5104 3.5104 3.7128 3.7128 3.7128 3.7128 3.8524 3.8524 3.8524 3.8524 4.2494 4.2494 4.2494 4.2494 4.3235 4.3235 4.3235 4.3235 4.4449 4.4449 4.4449 4.4449 4.4783 4.4783 4.4783 4.4783 7.5819 7.5819 7.5819 7.5819 8.0219 8.0219 8.0219 8.0219 8.8266 8.8266 8.8266 8.8266 10.0170 10.0170 10.0170 10.0170 10.6944 10.6944 10.6944 10.6944 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 0.3422-0.0000 ( 13681 PWs) bands (ev): -22.1220 -22.1220 -22.1213 -22.1213 -10.9572 -10.9572 -10.6960 -10.6960 -10.4347 -10.4347 -10.3581 -10.3581 -10.2952 -10.2952 -10.2648 -10.2648 -6.8179 -6.8179 -6.8110 -6.8110 -5.9638 -5.9638 -5.9469 -5.9469 -5.9349 -5.9349 -5.9268 -5.9268 -0.8553 -0.8553 -0.6817 -0.6817 -0.2784 -0.2784 0.2700 0.2700 0.3471 0.3471 0.6314 0.6314 0.6992 0.6992 0.8217 0.8217 0.9183 0.9183 0.9480 0.9480 1.0284 1.0284 1.1409 1.1409 1.2268 1.2268 1.2677 1.2677 1.3397 1.3397 1.5348 1.5348 1.8293 1.8293 2.0631 2.0631 2.7794 2.7794 2.9444 2.9444 3.3239 3.3239 3.3829 3.3829 3.4583 3.4583 3.5865 3.5865 3.6363 3.6363 3.7212 3.7212 3.7300 3.7300 3.8374 3.8374 3.8968 3.8968 3.9506 3.9506 3.9605 3.9605 4.0747 4.0747 4.1165 4.1165 4.2164 4.2164 4.2836 4.2836 4.3458 4.3458 4.4829 4.4829 4.5636 4.5636 6.8454 6.8454 8.0032 8.0032 8.4273 8.4273 8.7242 8.7242 8.8594 8.8594 9.0329 9.0329 9.1574 9.1574 9.1996 9.1996 9.6090 9.6090 10.0576 10.0576 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 0.3422 0.3568 ( 13695 PWs) bands (ev): -22.1216 -22.1216 -22.1211 -22.1211 -10.9093 -10.9093 -10.7202 -10.7202 -10.4177 -10.4177 -10.3503 -10.3503 -10.3202 -10.3202 -10.2888 -10.2888 -6.8189 -6.8189 -6.8131 -6.8131 -5.9620 -5.9620 -5.9504 -5.9504 -5.9402 -5.9402 -5.9338 -5.9338 -0.7402 -0.7402 -0.6539 -0.6539 -0.4046 -0.4046 -0.0176 -0.0176 0.3801 0.3801 0.5172 0.5172 0.7444 0.7444 0.8569 0.8569 0.9239 0.9239 0.9806 0.9806 1.0423 1.0423 1.1492 1.1492 1.1848 1.1848 1.2913 1.2913 1.3986 1.3986 1.6167 1.6167 1.7645 1.7645 1.9627 1.9627 2.9035 2.9035 3.0461 3.0461 3.2991 3.2991 3.4018 3.4018 3.4445 3.4445 3.5259 3.5259 3.5595 3.5595 3.6602 3.6602 3.7133 3.7133 3.7901 3.7901 3.8263 3.8263 3.9216 3.9216 4.0894 4.0894 4.1020 4.1020 4.2157 4.2157 4.2734 4.2734 4.3240 4.3240 4.3631 4.3631 4.5100 4.5100 4.5454 4.5454 7.2487 7.2487 7.9560 7.9560 8.4433 8.4433 8.5320 8.5320 8.8585 8.8585 9.1942 9.1942 9.2675 9.2675 9.5385 9.5385 10.0482 10.0482 10.1775 10.1775 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 0.3422-0.7137 ( 13680 PWs) bands (ev): -22.1210 -22.1210 -22.1210 -22.1210 -10.8030 -10.8030 -10.8030 -10.8030 -10.3742 -10.3742 -10.3741 -10.3741 -10.3263 -10.3263 -10.3262 -10.3262 -6.8184 -6.8184 -6.8174 -6.8174 -5.9653 -5.9653 -5.9587 -5.9587 -5.9406 -5.9406 -5.9353 -5.9353 -0.6041 -0.6041 -0.5962 -0.5962 -0.4104 -0.4104 -0.3952 -0.3952 0.4200 0.4200 0.4331 0.4331 0.7842 0.7842 0.8197 0.8197 0.9586 0.9586 0.9905 0.9905 1.0666 1.0666 1.0706 1.0706 1.2343 1.2343 1.2355 1.2355 1.5481 1.5481 1.5526 1.5526 1.8290 1.8290 1.8297 1.8297 3.1660 3.1660 3.1682 3.1682 3.2864 3.2864 3.2972 3.2972 3.3994 3.3994 3.4012 3.4012 3.5054 3.5054 3.5125 3.5125 3.7640 3.7640 3.7659 3.7659 3.8297 3.8297 3.8616 3.8616 4.1595 4.1595 4.1621 4.1621 4.2959 4.2959 4.3149 4.3149 4.4220 4.4220 4.4264 4.4264 4.4731 4.4731 4.4772 4.4772 7.8506 7.8506 7.8602 7.8602 8.3587 8.3587 8.3612 8.3612 9.1742 9.1742 9.1829 9.1829 9.9162 9.9162 9.9251 9.9251 10.4426 10.4426 10.4596 10.4596 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 = 0.3333 0.0775-0.0000 ( 13681 PWs) bands (ev): -22.1220 -22.1220 -22.1213 -22.1213 -10.9572 -10.9572 -10.6960 -10.6960 -10.4347 -10.4347 -10.3581 -10.3581 -10.2952 -10.2952 -10.2648 -10.2648 -6.8179 -6.8179 -6.8110 -6.8110 -5.9638 -5.9638 -5.9469 -5.9469 -5.9349 -5.9349 -5.9268 -5.9268 -0.8553 -0.8553 -0.6817 -0.6817 -0.2784 -0.2784 0.2700 0.2700 0.3471 0.3471 0.6314 0.6314 0.6992 0.6992 0.8217 0.8217 0.9183 0.9183 0.9480 0.9480 1.0284 1.0284 1.1409 1.1409 1.2268 1.2268 1.2677 1.2677 1.3397 1.3397 1.5348 1.5348 1.8293 1.8293 2.0631 2.0631 2.7794 2.7794 2.9444 2.9444 3.3239 3.3239 3.3829 3.3829 3.4583 3.4583 3.5865 3.5865 3.6363 3.6363 3.7212 3.7212 3.7300 3.7300 3.8374 3.8374 3.8968 3.8968 3.9506 3.9506 3.9605 3.9605 4.0747 4.0747 4.1165 4.1165 4.2164 4.2164 4.2836 4.2836 4.3458 4.3458 4.4829 4.4829 4.5636 4.5636 6.8454 6.8454 8.0032 8.0032 8.4273 8.4273 8.7242 8.7242 8.8594 8.8594 9.0329 9.0329 9.1574 9.1574 9.1996 9.1996 9.6090 9.6090 10.0576 10.0576 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 = 0.3333 0.0775 0.3568 ( 13695 PWs) bands (ev): -22.1216 -22.1216 -22.1211 -22.1211 -10.9093 -10.9093 -10.7202 -10.7202 -10.4177 -10.4177 -10.3503 -10.3503 -10.3202 -10.3202 -10.2888 -10.2888 -6.8189 -6.8189 -6.8131 -6.8131 -5.9620 -5.9620 -5.9504 -5.9504 -5.9402 -5.9402 -5.9338 -5.9338 -0.7402 -0.7402 -0.6539 -0.6539 -0.4046 -0.4046 -0.0176 -0.0176 0.3801 0.3801 0.5172 0.5172 0.7444 0.7444 0.8569 0.8569 0.9239 0.9239 0.9806 0.9806 1.0423 1.0423 1.1492 1.1492 1.1848 1.1848 1.2913 1.2913 1.3986 1.3986 1.6167 1.6167 1.7645 1.7645 1.9627 1.9627 2.9035 2.9035 3.0461 3.0461 3.2991 3.2991 3.4018 3.4018 3.4445 3.4445 3.5259 3.5259 3.5595 3.5595 3.6602 3.6602 3.7133 3.7133 3.7901 3.7901 3.8263 3.8263 3.9216 3.9216 4.0894 4.0894 4.1020 4.1020 4.2157 4.2157 4.2734 4.2734 4.3240 4.3240 4.3631 4.3631 4.5100 4.5100 4.5454 4.5454 7.2487 7.2487 7.9560 7.9560 8.4433 8.4433 8.5320 8.5320 8.8585 8.8585 9.1942 9.1942 9.2675 9.2675 9.5385 9.5385 10.0482 10.0482 10.1775 10.1775 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 = 0.3333 0.0775-0.7137 ( 13680 PWs) bands (ev): -22.1210 -22.1210 -22.1210 -22.1210 -10.8030 -10.8030 -10.8030 -10.8030 -10.3742 -10.3742 -10.3741 -10.3741 -10.3263 -10.3263 -10.3262 -10.3262 -6.8184 -6.8184 -6.8174 -6.8174 -5.9653 -5.9653 -5.9587 -5.9587 -5.9406 -5.9406 -5.9353 -5.9353 -0.6041 -0.6041 -0.5962 -0.5962 -0.4104 -0.4104 -0.3952 -0.3952 0.4200 0.4200 0.4331 0.4331 0.7842 0.7842 0.8197 0.8197 0.9586 0.9586 0.9905 0.9905 1.0666 1.0666 1.0706 1.0706 1.2343 1.2343 1.2355 1.2355 1.5481 1.5481 1.5526 1.5526 1.8290 1.8290 1.8297 1.8297 3.1660 3.1660 3.1682 3.1682 3.2864 3.2864 3.2972 3.2972 3.3994 3.3994 3.4012 3.4012 3.5054 3.5054 3.5125 3.5125 3.7640 3.7640 3.7659 3.7659 3.8297 3.8297 3.8616 3.8616 4.1595 4.1595 4.1621 4.1621 4.2959 4.2959 4.3149 4.3149 4.4220 4.4220 4.4264 4.4264 4.4731 4.4731 4.4772 4.4772 7.8506 7.8506 7.8602 7.8602 8.3587 8.3587 8.3612 8.3612 9.1742 9.1742 9.1829 9.1829 9.9162 9.9162 9.9251 9.9251 10.4426 10.4426 10.4596 10.4596 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 = 0.3333 0.4198-0.0000 ( 13685 PWs) bands (ev): -22.1218 -22.1218 -22.1215 -22.1215 -10.9350 -10.9350 -10.7051 -10.7051 -10.4611 -10.4611 -10.3655 -10.3655 -10.3053 -10.3053 -10.2397 -10.2397 -6.8171 -6.8171 -6.8091 -6.8091 -5.9551 -5.9551 -5.9518 -5.9518 -5.9365 -5.9365 -5.9221 -5.9221 -0.7575 -0.7575 -0.4859 -0.4859 -0.2597 -0.2597 0.3182 0.3182 0.3688 0.3688 0.4712 0.4712 0.5546 0.5546 0.7054 0.7054 0.8093 0.8093 0.9402 0.9402 1.0326 1.0326 1.1638 1.1638 1.2326 1.2326 1.2706 1.2706 1.3606 1.3606 1.5058 1.5058 1.6948 1.6948 2.1346 2.1346 2.7914 2.7914 2.9690 2.9690 3.3277 3.3277 3.3839 3.3839 3.4386 3.4386 3.5859 3.5859 3.6137 3.6137 3.7181 3.7181 3.7284 3.7284 3.8229 3.8229 3.8910 3.8910 3.9296 3.9296 3.9640 3.9640 4.0573 4.0573 4.1271 4.1271 4.1435 4.1435 4.2561 4.2561 4.3555 4.3555 4.4223 4.4223 4.5594 4.5594 7.4690 7.4690 8.1190 8.1190 8.4461 8.4461 8.9430 8.9430 9.0839 9.0839 9.1639 9.1639 9.3428 9.3428 9.4055 9.4055 9.5134 9.5134 9.9300 9.9300 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 = 0.3333 0.4198 0.3568 ( 13670 PWs) bands (ev): -22.1214 -22.1214 -22.1213 -22.1213 -10.8883 -10.8883 -10.7236 -10.7236 -10.4367 -10.4367 -10.3630 -10.3630 -10.3336 -10.3336 -10.2685 -10.2685 -6.8175 -6.8175 -6.8111 -6.8111 -5.9565 -5.9565 -5.9497 -5.9497 -5.9406 -5.9406 -5.9312 -5.9312 -0.6260 -0.6260 -0.4868 -0.4868 -0.3268 -0.3268 -0.0060 -0.0060 0.3463 0.3463 0.4396 0.4396 0.5822 0.5822 0.7354 0.7354 0.8086 0.8086 0.9600 0.9600 1.0398 1.0398 1.0751 1.0751 1.2064 1.2064 1.3094 1.3094 1.4045 1.4045 1.6569 1.6569 1.6766 1.6766 2.0030 2.0030 2.9139 2.9139 3.0658 3.0658 3.3045 3.3045 3.4018 3.4018 3.4381 3.4381 3.5184 3.5184 3.5580 3.5580 3.6599 3.6599 3.7218 3.7218 3.8118 3.8118 3.8371 3.8371 3.9136 3.9136 4.0653 4.0653 4.0832 4.0832 4.1628 4.1628 4.2152 4.2152 4.2863 4.2863 4.3884 4.3884 4.4257 4.4257 4.5671 4.5671 7.7140 7.7140 8.3110 8.3110 8.4556 8.4556 8.7223 8.7223 9.1886 9.1886 9.5067 9.5067 9.5643 9.5643 9.7462 9.7462 9.8588 9.8588 10.0783 10.0783 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 = 0.3333 0.4198-0.7137 ( 13746 PWs) bands (ev): -22.1210 -22.1210 -22.1210 -22.1210 -10.7910 -10.7910 -10.7910 -10.7910 -10.3876 -10.3876 -10.3873 -10.3873 -10.3293 -10.3293 -10.3291 -10.3291 -6.8164 -6.8164 -6.8152 -6.8152 -5.9589 -5.9589 -5.9578 -5.9578 -5.9379 -5.9379 -5.9350 -5.9350 -0.4740 -0.4740 -0.4512 -0.4512 -0.3554 -0.3554 -0.3285 -0.3285 0.3797 0.3797 0.4403 0.4403 0.5567 0.5567 0.6392 0.6392 0.8932 0.8932 0.9309 0.9309 1.0315 1.0315 1.0391 1.0391 1.2239 1.2239 1.2389 1.2389 1.5448 1.5448 1.5813 1.5813 1.8206 1.8206 1.8372 1.8372 3.1689 3.1689 3.1715 3.1715 3.2974 3.2974 3.3056 3.3056 3.4059 3.4059 3.4071 3.4071 3.5083 3.5083 3.5103 3.5103 3.7797 3.7797 3.7879 3.7879 3.8523 3.8523 3.8581 3.8581 4.1147 4.1147 4.1183 4.1183 4.2733 4.2733 4.2824 4.2824 4.3428 4.3428 4.3517 4.3517 4.5073 4.5073 4.5149 4.5149 8.3223 8.3223 8.3333 8.3333 8.4992 8.4992 8.5100 8.5100 9.6446 9.6446 9.6585 9.6585 9.8248 9.8248 9.8520 9.8520 10.3171 10.3171 10.3226 10.3227 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 = 0.3333-0.2647-0.0000 ( 13684 PWs) bands (ev): -22.1219 -22.1219 -22.1214 -22.1214 -10.9373 -10.9373 -10.7033 -10.7033 -10.4481 -10.4481 -10.3815 -10.3815 -10.2961 -10.2961 -10.2457 -10.2457 -6.8172 -6.8172 -6.8092 -6.8092 -5.9607 -5.9607 -5.9467 -5.9467 -5.9387 -5.9387 -5.9192 -5.9192 -0.6705 -0.6705 -0.5681 -0.5681 -0.2575 -0.2575 0.2115 0.2115 0.3387 0.3387 0.5731 0.5731 0.5774 0.5774 0.7070 0.7070 0.8162 0.8162 0.9238 0.9238 1.0009 1.0009 1.1718 1.1718 1.2700 1.2700 1.2792 1.2792 1.3636 1.3636 1.4912 1.4912 1.7268 1.7268 2.1191 2.1191 2.7866 2.7866 2.9760 2.9760 3.3187 3.3187 3.3823 3.3823 3.4271 3.4271 3.5901 3.5901 3.6193 3.6193 3.7191 3.7191 3.7295 3.7295 3.8361 3.8361 3.8962 3.8962 3.9540 3.9540 3.9895 3.9895 4.0478 4.0478 4.0689 4.0689 4.1116 4.1116 4.2622 4.2622 4.3500 4.3500 4.4759 4.4759 4.5727 4.5727 7.1602 7.1602 8.2453 8.2453 8.4978 8.4978 8.6648 8.6648 8.9487 8.9487 9.0377 9.0377 9.4728 9.4728 9.5657 9.5657 9.7028 9.7028 10.0467 10.0467 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 = 0.3333-0.2647 0.3568 ( 13675 PWs) bands (ev): -22.1215 -22.1215 -22.1211 -22.1211 -10.8907 -10.8907 -10.7220 -10.7220 -10.4131 -10.4131 -10.3878 -10.3878 -10.3306 -10.3306 -10.2694 -10.2694 -6.8178 -6.8178 -6.8109 -6.8109 -5.9597 -5.9597 -5.9478 -5.9478 -5.9423 -5.9423 -5.9280 -5.9280 -0.5820 -0.5820 -0.5383 -0.5383 -0.3756 -0.3756 0.0603 0.0603 0.3559 0.3559 0.4390 0.4390 0.6079 0.6079 0.6890 0.6890 0.8224 0.8224 0.9471 0.9471 1.0407 1.0407 1.1034 1.1034 1.1663 1.1663 1.3122 1.3122 1.4875 1.4875 1.5667 1.5667 1.7205 1.7205 1.9901 1.9901 2.9095 2.9095 3.0704 3.0704 3.2993 3.2993 3.4017 3.4017 3.4313 3.4313 3.5141 3.5141 3.5602 3.5602 3.6587 3.6587 3.7371 3.7371 3.7827 3.7827 3.8284 3.8284 3.9458 3.9458 4.0675 4.0675 4.1011 4.1011 4.1390 4.1390 4.1722 4.1722 4.2900 4.2900 4.3777 4.3777 4.4613 4.4613 4.5571 4.5571 7.5900 7.5900 8.4545 8.4545 8.5142 8.5142 8.9158 8.9158 9.0112 9.0112 9.2206 9.2206 9.4699 9.4699 9.7153 9.7153 9.8577 9.8577 10.2368 10.2369 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 = 0.3333-0.2647-0.7137 ( 13710 PWs) bands (ev): -22.1210 -22.1210 -22.1210 -22.1210 -10.7917 -10.7917 -10.7917 -10.7917 -10.3803 -10.3803 -10.3803 -10.3803 -10.3356 -10.3356 -10.3356 -10.3356 -6.8159 -6.8159 -6.8159 -6.8159 -5.9595 -5.9595 -5.9595 -5.9595 -5.9355 -5.9355 -5.9355 -5.9355 -0.4897 -0.4897 -0.4897 -0.4897 -0.2962 -0.2962 -0.2962 -0.2962 0.3361 0.3361 0.3361 0.3361 0.6790 0.6790 0.6790 0.6790 0.8665 0.8665 0.8665 0.8665 1.0307 1.0307 1.0307 1.0307 1.2444 1.2444 1.2444 1.2444 1.6609 1.6609 1.6609 1.6609 1.7528 1.7528 1.7528 1.7528 3.1677 3.1677 3.1677 3.1677 3.3016 3.3016 3.3016 3.3016 3.4023 3.4023 3.4023 3.4023 3.5121 3.5121 3.5121 3.5121 3.7559 3.7559 3.7559 3.7559 3.8609 3.8609 3.8609 3.8609 4.1480 4.1480 4.1480 4.1480 4.2424 4.2424 4.2424 4.2424 4.3771 4.3771 4.3771 4.3771 4.4915 4.4915 4.4915 4.4915 8.2323 8.2323 8.2323 8.2323 8.7066 8.7066 8.7066 8.7066 9.2518 9.2518 9.2518 9.2518 9.8074 9.8074 9.8074 9.8074 10.4810 10.4810 10.4812 10.4814 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 the Fermi energy is 5.5856 ev ! total energy = -788.95753994 Ry Harris-Foulkes estimate = -788.95753994 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -432.35894698 Ry hartree contribution = 296.98097816 Ry xc contribution = -269.91134618 Ry ewald contribution = -383.66822494 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbCu2Br3.save init_run : 4.02s CPU 4.19s WALL ( 1 calls) electrons : 116.96s CPU 118.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.47s CPU 3.53s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 102.30s CPU 103.14s WALL ( 10 calls) sum_band : 13.50s CPU 13.68s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.06s WALL ( 10 calls) newd : 1.07s CPU 1.11s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 315 calls) cegterg : 100.05s CPU 100.80s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.23s WALL ( 150 calls) addusdens : 0.71s CPU 0.71s WALL ( 10 calls) Called by *egterg: h_psi : 63.18s CPU 63.90s WALL ( 669 calls) s_psi : 4.79s CPU 4.79s WALL ( 669 calls) g_psi : 0.09s CPU 0.08s WALL ( 504 calls) cdiaghg : 24.30s CPU 24.33s WALL ( 639 calls) cegterg:over : 4.34s CPU 4.34s WALL ( 504 calls) cegterg:upda : 2.75s CPU 2.78s WALL ( 504 calls) cegterg:last : 1.03s CPU 1.07s WALL ( 150 calls) cdiaghg:chol : 0.93s CPU 0.97s WALL ( 639 calls) cdiaghg:inve : 0.71s CPU 0.75s WALL ( 639 calls) cdiaghg:para : 1.72s CPU 1.69s WALL ( 1278 calls) Called by h_psi: h_psi:vloc : 55.17s CPU 55.86s WALL ( 669 calls) h_psi:vnl : 7.89s CPU 7.94s WALL ( 669 calls) add_vuspsi : 3.90s CPU 3.91s WALL ( 669 calls) General routines calbec : 5.36s CPU 5.42s WALL ( 819 calls) fft : 0.21s CPU 0.20s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 62.91s CPU 63.75s WALL ( 248228 calls) interpolate : 0.10s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 43.68s CPU 44.05s WALL ( 248612 calls) PWSCF : 2m 9.74s CPU 2m13.96s WALL This run was terminated on: 4:18:33 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=