Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:51 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 148 78 21 11324 4346 627 Max 150 79 22 11329 4375 631 Sum 5331 2827 767 407773 157059 22647 bravais-lattice index = 14 lattice parameter (alat) = 16.4238 a.u. unit-cell volume = 4121.9282 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 16.423830 celldm(2)= 1.000000 celldm(3)= 1.428355 celldm(4)= 0.473092 celldm(5)= 0.473092 celldm(6)= 0.645898 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.645898 0.763424 0.000000 ) a(3) = ( 0.675743 0.313433 1.218741 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.846054 -0.336874 ) b(2) = ( 0.000000 1.309888 -0.336874 ) b(3) = ( 0.000000 0.000000 0.820519 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 3 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) B 3.00 10.81100 B( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2735064), wk = 0.0740741 k( 3) = ( 0.0000000 0.4366294 -0.1122913), wk = 0.0740741 k( 4) = ( 0.0000000 0.4366294 0.1612150), wk = 0.0740741 k( 5) = ( 0.0000000 0.4366294 -0.3857977), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2820179 -0.1122913), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2820179 0.1612150), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2820179 -0.3857977), wk = 0.0740741 k( 9) = ( 0.3333333 0.1546115 -0.2245826), wk = 0.0740741 k( 10) = ( 0.3333333 0.1546115 0.0489237), wk = 0.0740741 k( 11) = ( 0.3333333 0.1546115 -0.4980890), wk = 0.0740741 k( 12) = ( 0.3333333 -0.7186473 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.7186473 0.2735064), wk = 0.0740741 k( 14) = ( 0.3333333 -0.7186473 -0.2735064), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 407773 G-vectors FFT dimensions: ( 96, 96, 135) Smooth grid: 157059 G-vectors FFT dimensions: ( 72, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.64 Mb ( 1094, 158) NL pseudopotentials 3.24 Mb ( 547, 388) Each V/rho on FFT grid 0.56 Mb ( 36864) Each G-vector array 0.09 Mb ( 11325) G-vector shells 0.08 Mb ( 10875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.55 Mb ( 1094, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.87 Mb ( 388, 2, 158) Arrays for rho mixing 4.50 Mb ( 36864, 8) Initial potential from superposition of free atoms starting charge 131.90643, renormalised to 132.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.8 secs total energy = -554.08647172 Ry Harris-Foulkes estimate = -554.52234472 Ry estimated scf accuracy < 0.73468730 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 5.3 total cpu time spent up to now is 74.0 secs total energy = -554.10627625 Ry Harris-Foulkes estimate = -554.59126840 Ry estimated scf accuracy < 1.03790464 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 3.2 total cpu time spent up to now is 94.7 secs total energy = -554.33861300 Ry Harris-Foulkes estimate = -554.35295587 Ry estimated scf accuracy < 0.03836229 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 5.1 total cpu time spent up to now is 118.0 secs total energy = -554.34596690 Ry Harris-Foulkes estimate = -554.34696081 Ry estimated scf accuracy < 0.00202429 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 6.8 total cpu time spent up to now is 144.2 secs total energy = -554.34654832 Ry Harris-Foulkes estimate = -554.34688823 Ry estimated scf accuracy < 0.00075981 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 162.5 secs total energy = -554.34672023 Ry Harris-Foulkes estimate = -554.34673444 Ry estimated scf accuracy < 0.00004320 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 181.7 secs total energy = -554.34673167 Ry Harris-Foulkes estimate = -554.34673259 Ry estimated scf accuracy < 0.00000355 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 202.1 secs total energy = -554.34673277 Ry Harris-Foulkes estimate = -554.34673291 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 221.2 secs total energy = -554.34673291 Ry Harris-Foulkes estimate = -554.34673291 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 2.4 total cpu time spent up to now is 241.6 secs total energy = -554.34673293 Ry Harris-Foulkes estimate = -554.34673293 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-12, avg # of iterations = 2.0 total cpu time spent up to now is 261.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19651 PWs) bands (ev): -22.0730 -22.0730 -22.0725 -22.0725 -22.0680 -22.0680 -22.0677 -22.0677 -10.8193 -10.8193 -10.4083 -10.4083 -10.2305 -10.2305 -9.6675 -9.6675 -9.6557 -9.6557 -9.5968 -9.5968 -9.1008 -9.1008 -8.6723 -8.6723 -8.3239 -8.3239 -7.5028 -7.5028 -7.2274 -7.2274 -7.1803 -7.1803 -7.1795 -7.1795 -7.1316 -7.1316 -6.7859 -6.7859 -6.7628 -6.7628 -6.7184 -6.7184 -6.7157 -6.7157 -5.9803 -5.9803 -5.9500 -5.9500 -5.9473 -5.9473 -5.9150 -5.9150 -5.9115 -5.9115 -5.8887 -5.8887 -5.8683 -5.8683 -5.8620 -5.8620 -3.1960 -3.1960 -2.5652 -2.5652 -1.9877 -1.9877 -1.9270 -1.9270 -0.9922 -0.9922 -0.5285 -0.5285 -0.4462 -0.4462 -0.2503 -0.2503 -0.1355 -0.1355 0.0122 0.0122 0.1310 0.1310 0.1863 0.1863 0.2345 0.2345 0.5869 0.5869 0.6312 0.6312 1.2709 1.2709 1.3114 1.3114 1.3742 1.3742 1.7661 1.7661 1.8794 1.8794 1.9094 1.9094 2.2386 2.2386 2.2483 2.2483 2.3643 2.3643 2.4123 2.4123 2.4847 2.4847 2.5392 2.5392 3.1337 3.1337 3.3449 3.3449 3.4622 3.4622 3.4769 3.4769 3.5962 3.5962 3.6074 3.6074 3.7518 3.7518 3.9379 3.9379 4.0379 4.0379 6.1153 6.1153 6.1208 6.1208 6.4131 6.4131 6.5293 6.5293 7.1687 7.1687 7.3173 7.3173 7.6258 7.6258 7.9601 7.9601 7.9975 7.9975 8.0326 8.0326 8.2853 8.2853 8.6107 8.6107 8.7223 8.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2735 ( 19627 PWs) bands (ev): -22.0729 -22.0729 -22.0726 -22.0726 -22.0680 -22.0680 -22.0678 -22.0678 -10.7627 -10.7627 -10.5984 -10.5984 -9.9935 -9.9935 -9.7508 -9.7508 -9.6412 -9.6412 -9.6113 -9.6113 -9.0617 -9.0617 -8.8979 -8.8979 -8.0011 -8.0011 -7.6129 -7.6129 -7.3013 -7.3013 -7.2622 -7.2622 -7.1375 -7.1375 -7.1035 -7.1035 -6.7872 -6.7872 -6.7687 -6.7687 -6.7135 -6.7135 -6.6999 -6.6999 -5.9756 -5.9756 -5.9625 -5.9625 -5.9415 -5.9415 -5.9201 -5.9201 -5.9011 -5.9011 -5.8890 -5.8890 -5.8649 -5.8649 -5.8551 -5.8551 -3.0227 -3.0227 -2.6974 -2.6974 -1.9893 -1.9893 -1.9678 -1.9678 -0.8907 -0.8907 -0.6589 -0.6589 -0.3292 -0.3292 -0.2613 -0.2613 -0.1980 -0.1980 -0.0981 -0.0981 -0.0558 -0.0558 0.1271 0.1271 0.4952 0.4952 0.6285 0.6285 0.9001 0.9001 0.9717 0.9717 1.4283 1.4283 1.5180 1.5180 1.5279 1.5279 1.7330 1.7330 2.0574 2.0574 2.1814 2.1814 2.3091 2.3091 2.3593 2.3593 2.4404 2.4404 2.4952 2.4952 2.6504 2.6504 2.9957 2.9957 3.3868 3.3868 3.4356 3.4356 3.4868 3.4868 3.6099 3.6099 3.6704 3.6704 3.7794 3.7794 3.8469 3.8469 3.9704 3.9704 6.2755 6.2755 6.3812 6.3812 6.4707 6.4707 6.5659 6.5659 6.9227 6.9227 6.9664 6.9664 7.8565 7.8565 8.0201 8.0201 8.0396 8.0396 8.1866 8.1866 8.2731 8.2731 8.5612 8.5613 8.6024 8.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4366-0.1123 ( 19622 PWs) bands (ev): -22.0720 -22.0720 -22.0714 -22.0714 -22.0691 -22.0691 -22.0686 -22.0686 -10.7509 -10.7509 -10.5747 -10.5747 -10.0235 -10.0235 -9.7768 -9.7768 -9.6466 -9.6466 -9.6200 -9.6200 -9.0927 -9.0927 -8.9262 -8.9262 -7.9732 -7.9732 -7.5886 -7.5886 -7.2910 -7.2910 -7.2347 -7.2347 -7.1175 -7.1175 -7.0586 -7.0586 -6.7865 -6.7865 -6.7593 -6.7593 -6.7363 -6.7363 -6.7046 -6.7046 -5.9561 -5.9561 -5.9412 -5.9412 -5.9299 -5.9299 -5.9206 -5.9206 -5.9110 -5.9110 -5.8995 -5.8995 -5.8831 -5.8831 -5.8511 -5.8511 -3.0533 -3.0533 -2.6743 -2.6743 -1.9445 -1.9445 -1.8958 -1.8958 -0.9252 -0.9252 -0.6783 -0.6783 -0.3780 -0.3780 -0.2740 -0.2740 -0.2067 -0.2067 -0.1352 -0.1352 -0.0809 -0.0809 0.1999 0.1999 0.5562 0.5562 0.6480 0.6480 0.9385 0.9385 1.0333 1.0333 1.2971 1.2971 1.5056 1.5056 1.6357 1.6357 1.7447 1.7447 1.9184 1.9184 1.9693 1.9693 2.1946 2.1946 2.2679 2.2679 2.3701 2.3701 2.5604 2.5604 2.6099 2.6099 2.9565 2.9565 3.3665 3.3665 3.4357 3.4357 3.5441 3.5441 3.5943 3.5943 3.6596 3.6596 3.7269 3.7269 3.8121 3.8121 3.9115 3.9115 6.1802 6.1802 6.3190 6.3190 6.3684 6.3684 6.5267 6.5267 6.8703 6.8703 6.9659 6.9659 7.8362 7.8362 8.0361 8.0361 8.2344 8.2344 8.3235 8.3235 8.4302 8.4302 8.6083 8.6083 8.7343 8.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4366 0.1612 ( 19630 PWs) bands (ev): -22.0720 -22.0720 -22.0714 -22.0714 -22.0691 -22.0691 -22.0686 -22.0686 -10.7999 -10.7999 -10.3863 -10.3863 -10.2637 -10.2637 -9.6930 -9.6930 -9.6370 -9.6370 -9.6282 -9.6282 -9.1430 -9.1430 -8.6756 -8.6756 -8.3261 -8.3261 -7.4584 -7.4584 -7.2061 -7.2061 -7.1787 -7.1787 -7.1408 -7.1408 -7.1236 -7.1236 -6.7844 -6.7844 -6.7634 -6.7634 -6.7316 -6.7316 -6.7080 -6.7080 -5.9528 -5.9528 -5.9407 -5.9407 -5.9302 -5.9302 -5.9240 -5.9240 -5.9101 -5.9101 -5.8958 -5.8958 -5.8826 -5.8826 -5.8560 -5.8560 -3.2611 -3.2611 -2.4089 -2.4089 -1.9424 -1.9424 -1.9013 -1.9013 -0.9951 -0.9951 -0.6036 -0.6036 -0.4875 -0.4875 -0.3711 -0.3711 -0.2028 -0.2028 -0.0393 -0.0393 0.1174 0.1174 0.1816 0.1816 0.3977 0.3977 0.6528 0.6528 0.7083 0.7083 1.2558 1.2558 1.3244 1.3244 1.3954 1.3954 1.7646 1.7646 1.8467 1.8467 1.8680 1.8680 1.9561 1.9561 2.0039 2.0039 2.3016 2.3016 2.3812 2.3812 2.4636 2.4636 2.6548 2.6548 3.2309 3.2309 3.3547 3.3547 3.4539 3.4539 3.4764 3.4764 3.5711 3.5711 3.6867 3.6867 3.7606 3.7606 3.8218 3.8218 3.8577 3.8577 6.0129 6.0129 6.1459 6.1459 6.3675 6.3675 6.3893 6.3893 7.1359 7.1359 7.2211 7.2211 7.7399 7.7399 7.9680 7.9680 8.2815 8.2815 8.4268 8.4268 8.4940 8.4940 8.5073 8.5073 8.7326 8.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4366-0.3858 ( 19619 PWs) bands (ev): -22.0720 -22.0720 -22.0715 -22.0715 -22.0690 -22.0690 -22.0687 -22.0687 -10.7391 -10.7391 -10.5955 -10.5955 -10.0125 -10.0125 -9.7705 -9.7705 -9.6497 -9.6497 -9.6218 -9.6218 -9.1024 -9.1024 -8.9109 -8.9109 -7.9969 -7.9969 -7.5732 -7.5732 -7.2740 -7.2740 -7.2402 -7.2402 -7.1253 -7.1253 -7.0796 -7.0796 -6.7810 -6.7810 -6.7609 -6.7609 -6.7367 -6.7367 -6.6979 -6.6979 -5.9520 -5.9520 -5.9396 -5.9396 -5.9320 -5.9320 -5.9194 -5.9194 -5.9064 -5.9064 -5.8989 -5.8989 -5.8784 -5.8784 -5.8595 -5.8595 -3.0796 -3.0796 -2.6195 -2.6195 -1.9365 -1.9365 -1.9034 -1.9034 -0.8894 -0.8894 -0.7303 -0.7303 -0.4728 -0.4728 -0.2673 -0.2673 -0.2304 -0.2304 -0.1714 -0.1714 0.0181 0.0181 0.2530 0.2530 0.5228 0.5228 0.7128 0.7128 0.8991 0.8991 1.0026 1.0026 1.3631 1.3631 1.5013 1.5013 1.5428 1.5428 1.7629 1.7629 1.9165 1.9165 1.9405 1.9405 2.1082 2.1082 2.2769 2.2769 2.4389 2.4389 2.5677 2.5677 2.6327 2.6327 3.0195 3.0195 3.4099 3.4099 3.4536 3.4536 3.4935 3.4935 3.5337 3.5337 3.7197 3.7197 3.7606 3.7606 3.7912 3.7912 3.8858 3.8858 6.2190 6.2190 6.3106 6.3106 6.4024 6.4024 6.4861 6.4861 6.8514 6.8514 6.9778 6.9778 7.9034 7.9034 7.9943 7.9943 8.1538 8.1538 8.4058 8.4058 8.4925 8.4925 8.6459 8.6459 8.7204 8.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2820-0.1123 ( 19622 PWs) bands (ev): -22.0720 -22.0720 -22.0715 -22.0715 -22.0691 -22.0691 -22.0686 -22.0686 -10.7509 -10.7509 -10.5747 -10.5747 -10.0235 -10.0235 -9.7768 -9.7768 -9.6466 -9.6466 -9.6199 -9.6199 -9.0927 -9.0927 -8.9262 -8.9262 -7.9732 -7.9732 -7.5886 -7.5886 -7.2910 -7.2910 -7.2347 -7.2347 -7.1175 -7.1175 -7.0586 -7.0586 -6.7865 -6.7865 -6.7593 -6.7593 -6.7363 -6.7363 -6.7046 -6.7046 -5.9561 -5.9561 -5.9412 -5.9412 -5.9299 -5.9299 -5.9206 -5.9206 -5.9110 -5.9110 -5.8995 -5.8995 -5.8831 -5.8831 -5.8511 -5.8511 -3.0533 -3.0533 -2.6743 -2.6743 -1.9445 -1.9445 -1.8958 -1.8958 -0.9252 -0.9252 -0.6783 -0.6783 -0.3780 -0.3780 -0.2741 -0.2741 -0.2067 -0.2067 -0.1352 -0.1352 -0.0809 -0.0809 0.1999 0.1999 0.5563 0.5563 0.6480 0.6480 0.9385 0.9385 1.0332 1.0332 1.2972 1.2972 1.5056 1.5056 1.6357 1.6357 1.7447 1.7447 1.9184 1.9184 1.9693 1.9693 2.1947 2.1947 2.2678 2.2678 2.3701 2.3701 2.5604 2.5604 2.6099 2.6099 2.9565 2.9565 3.3665 3.3665 3.4358 3.4358 3.5441 3.5441 3.5943 3.5943 3.6597 3.6597 3.7269 3.7269 3.8121 3.8121 3.9115 3.9115 6.1802 6.1802 6.3190 6.3190 6.3684 6.3684 6.5267 6.5267 6.8703 6.8703 6.9659 6.9659 7.8362 7.8362 8.0360 8.0360 8.2344 8.2344 8.3235 8.3235 8.4302 8.4302 8.6083 8.6084 8.7344 8.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2820 0.1612 ( 19630 PWs) bands (ev): -22.0720 -22.0720 -22.0715 -22.0715 -22.0691 -22.0691 -22.0686 -22.0686 -10.7999 -10.7999 -10.3863 -10.3863 -10.2637 -10.2637 -9.6930 -9.6930 -9.6371 -9.6371 -9.6281 -9.6281 -9.1430 -9.1430 -8.6756 -8.6756 -8.3261 -8.3261 -7.4584 -7.4584 -7.2061 -7.2061 -7.1787 -7.1787 -7.1408 -7.1408 -7.1236 -7.1236 -6.7845 -6.7845 -6.7633 -6.7633 -6.7316 -6.7316 -6.7080 -6.7080 -5.9528 -5.9528 -5.9407 -5.9407 -5.9302 -5.9302 -5.9239 -5.9239 -5.9102 -5.9102 -5.8958 -5.8958 -5.8826 -5.8826 -5.8560 -5.8560 -3.2610 -3.2610 -2.4089 -2.4089 -1.9424 -1.9424 -1.9013 -1.9013 -0.9951 -0.9951 -0.6036 -0.6036 -0.4875 -0.4875 -0.3711 -0.3711 -0.2029 -0.2029 -0.0393 -0.0393 0.1174 0.1174 0.1816 0.1816 0.3977 0.3977 0.6528 0.6528 0.7083 0.7083 1.2557 1.2557 1.3244 1.3244 1.3954 1.3954 1.7646 1.7646 1.8467 1.8467 1.8680 1.8680 1.9561 1.9561 2.0039 2.0039 2.3016 2.3016 2.3812 2.3812 2.4636 2.4636 2.6548 2.6548 3.2309 3.2309 3.3547 3.3547 3.4540 3.4540 3.4764 3.4764 3.5711 3.5711 3.6867 3.6867 3.7606 3.7606 3.8218 3.8218 3.8577 3.8577 6.0129 6.0129 6.1459 6.1459 6.3675 6.3675 6.3893 6.3893 7.1359 7.1359 7.2211 7.2211 7.7399 7.7399 7.9680 7.9680 8.2814 8.2814 8.4268 8.4268 8.4939 8.4939 8.5073 8.5073 8.7326 8.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2820-0.3858 ( 19619 PWs) bands (ev): -22.0719 -22.0719 -22.0715 -22.0715 -22.0691 -22.0691 -22.0686 -22.0686 -10.7391 -10.7391 -10.5955 -10.5955 -10.0125 -10.0125 -9.7705 -9.7705 -9.6497 -9.6497 -9.6217 -9.6217 -9.1024 -9.1024 -8.9109 -8.9109 -7.9969 -7.9969 -7.5732 -7.5732 -7.2740 -7.2740 -7.2402 -7.2402 -7.1253 -7.1253 -7.0796 -7.0796 -6.7810 -6.7810 -6.7609 -6.7609 -6.7367 -6.7367 -6.6979 -6.6979 -5.9520 -5.9520 -5.9396 -5.9396 -5.9320 -5.9320 -5.9194 -5.9194 -5.9064 -5.9064 -5.8989 -5.8989 -5.8784 -5.8784 -5.8595 -5.8595 -3.0796 -3.0796 -2.6195 -2.6195 -1.9365 -1.9365 -1.9034 -1.9034 -0.8894 -0.8894 -0.7303 -0.7303 -0.4727 -0.4727 -0.2673 -0.2673 -0.2304 -0.2304 -0.1714 -0.1714 0.0181 0.0181 0.2530 0.2530 0.5228 0.5228 0.7128 0.7128 0.8991 0.8991 1.0026 1.0026 1.3632 1.3632 1.5013 1.5013 1.5428 1.5428 1.7629 1.7629 1.9165 1.9165 1.9405 1.9405 2.1082 2.1082 2.2769 2.2769 2.4388 2.4388 2.5676 2.5676 2.6327 2.6327 3.0195 3.0195 3.4099 3.4099 3.4536 3.4536 3.4935 3.4935 3.5337 3.5337 3.7197 3.7197 3.7607 3.7607 3.7911 3.7911 3.8858 3.8858 6.2190 6.2190 6.3106 6.3106 6.4024 6.4024 6.4861 6.4861 6.8514 6.8514 6.9778 6.9778 7.9034 7.9034 7.9943 7.9943 8.1538 8.1538 8.4057 8.4057 8.4925 8.4925 8.6459 8.6459 8.7205 8.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1546-0.2246 ( 19658 PWs) bands (ev): -22.0721 -22.0721 -22.0719 -22.0719 -22.0687 -22.0687 -22.0686 -22.0686 -10.7227 -10.7227 -10.6050 -10.6050 -10.0325 -10.0325 -9.7926 -9.7926 -9.6611 -9.6611 -9.5812 -9.5812 -9.0887 -9.0887 -8.8831 -8.8831 -8.0004 -8.0004 -7.5439 -7.5439 -7.2904 -7.2904 -7.2565 -7.2565 -7.0886 -7.0886 -7.0743 -7.0743 -6.8052 -6.8052 -6.7722 -6.7722 -6.7157 -6.7157 -6.7071 -6.7071 -5.9875 -5.9875 -5.9588 -5.9588 -5.9404 -5.9404 -5.9287 -5.9287 -5.9124 -5.9124 -5.8992 -5.8992 -5.8801 -5.8801 -5.8573 -5.8573 -3.1121 -3.1121 -2.6307 -2.6307 -2.0631 -2.0631 -1.9355 -1.9355 -0.8554 -0.8554 -0.8041 -0.8041 -0.5503 -0.5503 -0.4394 -0.4394 -0.2193 -0.2193 -0.0973 -0.0973 -0.0131 -0.0131 0.3564 0.3564 0.7091 0.7091 0.7381 0.7381 0.9349 0.9349 1.0685 1.0685 1.1746 1.1746 1.5409 1.5409 1.7345 1.7345 1.7768 1.7768 2.0466 2.0466 2.1326 2.1326 2.2656 2.2656 2.3849 2.3849 2.4260 2.4260 2.5362 2.5362 2.6619 2.6619 3.0366 3.0366 3.3052 3.3052 3.4193 3.4193 3.5793 3.5793 3.6416 3.6416 3.7117 3.7117 3.7423 3.7423 3.8822 3.8822 3.9908 3.9908 6.1204 6.1204 6.2067 6.2067 6.2713 6.2713 6.4632 6.4632 6.8470 6.8470 6.9905 6.9905 7.9036 7.9036 7.9655 7.9655 8.0027 8.0027 8.1581 8.1581 8.4026 8.4026 8.6469 8.6469 8.7304 8.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1546 0.0489 ( 19641 PWs) bands (ev): -22.0722 -22.0722 -22.0718 -22.0718 -22.0688 -22.0688 -22.0685 -22.0685 -10.7466 -10.7466 -10.5647 -10.5647 -10.0544 -10.0544 -9.7926 -9.7926 -9.6365 -9.6365 -9.6086 -9.6086 -9.0661 -9.0661 -8.9165 -8.9165 -7.9540 -7.9540 -7.5696 -7.5696 -7.3185 -7.3185 -7.2559 -7.2559 -7.0795 -7.0795 -7.0326 -7.0326 -6.7852 -6.7852 -6.7766 -6.7766 -6.7296 -6.7296 -6.7223 -6.7223 -5.9678 -5.9678 -5.9574 -5.9574 -5.9426 -5.9426 -5.9314 -5.9314 -5.9271 -5.9271 -5.9102 -5.9102 -5.8771 -5.8771 -5.8624 -5.8624 -3.0613 -3.0613 -2.7314 -2.7314 -2.0104 -2.0104 -1.9915 -1.9915 -0.9349 -0.9349 -0.7308 -0.7308 -0.4186 -0.4186 -0.3815 -0.3815 -0.2214 -0.2214 -0.1814 -0.1814 0.0082 0.0082 0.2791 0.2791 0.5809 0.5809 0.8041 0.8041 0.9420 0.9420 1.1528 1.1528 1.2670 1.2670 1.6118 1.6118 1.6400 1.6400 1.7433 1.7433 2.1673 2.1673 2.2224 2.2224 2.2876 2.2876 2.3388 2.3388 2.4299 2.4299 2.4641 2.4641 2.5491 2.5491 2.9261 2.9261 3.3909 3.3909 3.4372 3.4372 3.5637 3.5637 3.5770 3.5770 3.7133 3.7133 3.7602 3.7602 3.8735 3.8735 3.9329 3.9329 6.1610 6.1610 6.2151 6.2151 6.2791 6.2791 6.4483 6.4483 6.8225 6.8225 6.9167 6.9167 7.8151 7.8151 7.9922 7.9922 8.1230 8.1230 8.2809 8.2809 8.3761 8.3761 8.5966 8.5966 8.8053 8.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1546-0.4981 ( 19632 PWs) bands (ev): -22.0720 -22.0720 -22.0719 -22.0719 -22.0687 -22.0687 -22.0686 -22.0686 -10.7864 -10.7864 -10.4007 -10.4007 -10.2791 -10.2791 -9.6930 -9.6930 -9.6514 -9.6514 -9.5962 -9.5962 -9.1255 -9.1255 -8.6534 -8.6534 -8.3333 -8.3333 -7.4289 -7.4289 -7.2052 -7.2052 -7.1877 -7.1877 -7.1501 -7.1501 -7.1127 -7.1127 -6.7935 -6.7935 -6.7832 -6.7832 -6.7208 -6.7208 -6.7065 -6.7065 -5.9849 -5.9849 -5.9577 -5.9577 -5.9412 -5.9412 -5.9321 -5.9321 -5.9130 -5.9130 -5.8940 -5.8940 -5.8786 -5.8786 -5.8644 -5.8644 -3.2715 -3.2715 -2.4538 -2.4538 -2.0485 -2.0485 -1.9001 -1.9001 -0.9524 -0.9524 -0.7028 -0.7028 -0.6475 -0.6475 -0.4618 -0.4618 -0.2804 -0.2804 -0.0108 -0.0108 0.1123 0.1123 0.3894 0.3894 0.4125 0.4125 0.7314 0.7314 0.7929 0.7929 1.2373 1.2373 1.3398 1.3398 1.5043 1.5043 1.8140 1.8140 1.8684 1.8684 1.9612 1.9612 2.0910 2.0910 2.2391 2.2391 2.3208 2.3208 2.3932 2.3932 2.4567 2.4567 2.7087 2.7087 3.3215 3.3215 3.3650 3.3650 3.4636 3.4636 3.5104 3.5104 3.5978 3.5978 3.6414 3.6414 3.7936 3.7936 3.8571 3.8571 3.9068 3.9068 5.9566 5.9566 6.1558 6.1558 6.2104 6.2104 6.2618 6.2618 7.1893 7.1893 7.2286 7.2286 7.7880 7.7880 7.9261 7.9261 8.0868 8.0868 8.2397 8.2397 8.3601 8.3601 8.5961 8.5961 8.7734 8.7734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7186 0.0000 ( 19624 PWs) bands (ev): -22.0712 -22.0712 -22.0709 -22.0709 -22.0696 -22.0696 -22.0694 -22.0694 -10.7827 -10.7827 -10.3797 -10.3797 -10.2899 -10.2899 -9.7092 -9.7092 -9.6617 -9.6617 -9.5986 -9.5986 -9.1551 -9.1551 -8.6649 -8.6649 -8.3328 -8.3328 -7.4201 -7.4201 -7.1990 -7.1990 -7.1640 -7.1640 -7.1343 -7.1343 -7.1223 -7.1223 -6.7836 -6.7836 -6.7681 -6.7681 -6.7482 -6.7482 -6.6973 -6.6973 -5.9561 -5.9561 -5.9388 -5.9388 -5.9373 -5.9373 -5.9311 -5.9311 -5.9079 -5.9079 -5.8959 -5.8959 -5.8800 -5.8800 -5.8665 -5.8665 -3.2944 -3.2944 -2.3529 -2.3529 -1.9644 -1.9644 -1.9068 -1.9068 -0.9661 -0.9661 -0.6930 -0.6930 -0.5856 -0.5856 -0.4331 -0.4331 -0.3348 -0.3348 -0.0484 -0.0484 0.1840 0.1840 0.3169 0.3169 0.3896 0.3896 0.7194 0.7194 0.7835 0.7835 1.2711 1.2711 1.3290 1.3290 1.4407 1.4407 1.7817 1.7817 1.8065 1.8065 1.8927 1.8927 2.0054 2.0054 2.0830 2.0830 2.1628 2.1628 2.3499 2.3499 2.4664 2.4664 2.7376 2.7376 3.3001 3.3001 3.3549 3.3549 3.3958 3.3958 3.4538 3.4538 3.6219 3.6219 3.6716 3.6716 3.7187 3.7187 3.7857 3.7857 3.9234 3.9234 5.8929 5.8929 6.2403 6.2403 6.2843 6.2843 6.3101 6.3101 7.0691 7.0691 7.2091 7.2091 7.8132 7.8132 7.8973 7.8973 8.3587 8.3587 8.4121 8.4121 8.4448 8.4448 8.4734 8.4734 8.8700 8.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7186 0.2735 ( 19623 PWs) bands (ev): -22.0711 -22.0711 -22.0710 -22.0710 -22.0695 -22.0695 -22.0695 -22.0695 -10.7307 -10.7307 -10.5791 -10.5791 -10.0403 -10.0403 -9.7960 -9.7960 -9.6472 -9.6472 -9.6185 -9.6185 -9.1050 -9.1050 -8.9192 -8.9192 -7.9733 -7.9733 -7.5534 -7.5534 -7.2770 -7.2770 -7.2416 -7.2416 -7.0840 -7.0840 -7.0562 -7.0562 -6.7803 -6.7803 -6.7685 -6.7685 -6.7406 -6.7406 -6.7091 -6.7091 -5.9525 -5.9525 -5.9437 -5.9437 -5.9314 -5.9314 -5.9246 -5.9246 -5.9110 -5.9110 -5.9029 -5.9029 -5.8827 -5.8827 -5.8702 -5.8702 -3.0970 -3.0970 -2.6472 -2.6472 -1.9440 -1.9440 -1.9107 -1.9107 -0.9056 -0.9056 -0.7662 -0.7662 -0.4718 -0.4718 -0.3495 -0.3495 -0.2334 -0.2334 -0.1418 -0.1418 -0.0525 -0.0525 0.3229 0.3229 0.5670 0.5670 0.7596 0.7596 0.9058 0.9058 1.0911 1.0911 1.3782 1.3782 1.4598 1.4598 1.6516 1.6516 1.7131 1.7131 1.9288 1.9288 2.0169 2.0169 2.1849 2.1849 2.2830 2.2830 2.3569 2.3569 2.5641 2.5641 2.6116 2.6116 2.9759 2.9759 3.3757 3.3757 3.4523 3.4523 3.5445 3.5445 3.5873 3.5873 3.6587 3.6587 3.7478 3.7478 3.8180 3.8180 3.8513 3.8513 6.1663 6.1663 6.2416 6.2416 6.2978 6.2978 6.5123 6.5123 6.7886 6.7886 6.9563 6.9563 7.8179 7.8179 7.9447 7.9447 8.2360 8.2360 8.4419 8.4419 8.5255 8.5255 8.5943 8.5943 8.8182 8.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7186-0.2735 ( 19623 PWs) bands (ev): -22.0711 -22.0711 -22.0710 -22.0710 -22.0695 -22.0695 -22.0695 -22.0695 -10.7307 -10.7307 -10.5791 -10.5791 -10.0403 -10.0403 -9.7960 -9.7960 -9.6472 -9.6472 -9.6185 -9.6185 -9.1050 -9.1050 -8.9192 -8.9192 -7.9733 -7.9733 -7.5534 -7.5534 -7.2770 -7.2770 -7.2416 -7.2416 -7.0840 -7.0840 -7.0562 -7.0562 -6.7802 -6.7802 -6.7685 -6.7685 -6.7406 -6.7406 -6.7091 -6.7091 -5.9525 -5.9525 -5.9437 -5.9437 -5.9314 -5.9314 -5.9246 -5.9246 -5.9110 -5.9110 -5.9030 -5.9030 -5.8827 -5.8827 -5.8702 -5.8702 -3.0970 -3.0970 -2.6472 -2.6472 -1.9440 -1.9440 -1.9107 -1.9107 -0.9056 -0.9056 -0.7662 -0.7662 -0.4718 -0.4718 -0.3495 -0.3495 -0.2334 -0.2334 -0.1418 -0.1418 -0.0525 -0.0525 0.3229 0.3229 0.5670 0.5670 0.7596 0.7596 0.9058 0.9058 1.0911 1.0911 1.3782 1.3782 1.4597 1.4597 1.6516 1.6516 1.7131 1.7131 1.9288 1.9288 2.0169 2.0169 2.1849 2.1849 2.2830 2.2830 2.3569 2.3569 2.5641 2.5641 2.6116 2.6116 2.9759 2.9759 3.3757 3.3757 3.4524 3.4524 3.5445 3.5445 3.5873 3.5873 3.6587 3.6587 3.7478 3.7478 3.8180 3.8180 3.8513 3.8513 6.1663 6.1663 6.2416 6.2416 6.2978 6.2978 6.5123 6.5123 6.7886 6.7886 6.9562 6.9562 7.8179 7.8179 7.9447 7.9447 8.2360 8.2360 8.4418 8.4418 8.5255 8.5255 8.5943 8.5943 8.8183 8.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0225 ev ! total energy = -554.34673293 Ry Harris-Foulkes estimate = -554.34673293 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.91411358 Ry hartree contribution = 93.39728377 Ry xc contribution = -179.40499565 Ry ewald contribution = -381.42490748 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Rb2B2Se7.save init_run : 14.71s CPU 10.06s WALL ( 1 calls) electrons : 349.73s CPU 248.97s WALL ( 1 calls) Called by init_run: wfcinit : 11.54s CPU 7.47s WALL ( 1 calls) potinit : 0.64s CPU 0.59s WALL ( 1 calls) Called by electrons: c_bands : 259.17s CPU 199.71s WALL ( 12 calls) sum_band : 81.86s CPU 43.89s WALL ( 12 calls) v_of_rho : 0.82s CPU 0.42s WALL ( 12 calls) v_h : 0.05s CPU 0.03s WALL ( 12 calls) v_xc : 0.77s CPU 0.39s WALL ( 12 calls) newd : 7.42s CPU 4.75s WALL ( 12 calls) mix_rho : 0.51s CPU 0.27s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.54s CPU 0.80s WALL ( 350 calls) cegterg : 244.94s CPU 192.22s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.12s CPU 2.10s WALL ( 168 calls) addusdens : 6.01s CPU 4.02s WALL ( 12 calls) Called by *egterg: h_psi : 178.92s CPU 125.44s WALL ( 714 calls) s_psi : 11.75s CPU 11.57s WALL ( 714 calls) g_psi : 0.28s CPU 0.32s WALL ( 532 calls) cdiaghg : 28.60s CPU 28.90s WALL ( 686 calls) cegterg:over : 10.73s CPU 10.81s WALL ( 532 calls) cegterg:upda : 9.39s CPU 9.43s WALL ( 532 calls) cegterg:last : 3.54s CPU 3.54s WALL ( 168 calls) cdiaghg:chol : 1.72s CPU 1.80s WALL ( 686 calls) cdiaghg:inve : 1.42s CPU 1.43s WALL ( 686 calls) cdiaghg:para : 2.61s CPU 2.47s WALL ( 1372 calls) Called by h_psi: h_psi:vloc : 151.57s CPU 100.41s WALL ( 714 calls) h_psi:vnl : 25.92s CPU 23.96s WALL ( 714 calls) add_vuspsi : 11.68s CPU 11.14s WALL ( 714 calls) General routines calbec : 27.39s CPU 19.52s WALL ( 882 calls) fft : 1.77s CPU 0.97s WALL ( 366 calls) ffts : 0.21s CPU 0.11s WALL ( 96 calls) fftw : 179.18s CPU 112.46s WALL ( 336108 calls) interpolate : 0.60s CPU 0.31s WALL ( 96 calls) Parallel routines fft_scatter : 64.50s CPU 44.66s WALL ( 336570 calls) PWSCF : 6m12.37s CPU 4m32.02s WALL This run was terminated on: 19: 1:23 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=