Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:27:55 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 49 13 3793 2143 301 Max 74 50 14 3797 2164 306 Sum 5261 3591 977 273247 155019 21765 bravais-lattice index = 14 lattice parameter (alat) = 14.8290 a.u. unit-cell volume = 2813.8250 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 321.0000 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)= 14.828991 celldm(2)= 1.000000 celldm(3)= 0.922626 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.353938 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.353938 0.935269 0.000000 ) a(3) = ( 0.000000 0.000000 0.922626 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.378435 -0.000000 ) b(2) = ( 0.000000 1.069211 -0.000000 ) b(3) = ( 0.000000 0.000000 1.083863 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Os 16.00 190.23000 Os( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( -0.4613131 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 Cartesian axes number of k points= 10 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 0.3612875), wk = 0.0740741 k( 3) = ( 0.0000000 0.3564037 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3564037 0.3612875), wk = 0.1481481 k( 5) = ( 0.3333333 0.1261448 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.1261448 0.3612875), wk = 0.1481481 k( 7) = ( 0.3333333 0.4825486 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4825486 0.3612875), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2302589 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2302589 0.3612875), wk = 0.1481481 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 = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 273247 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 155019 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 548, 178) NL pseudopotentials 2.39 Mb ( 274, 572) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3795) G-vector shells 0.01 Mb ( 1923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.95 Mb ( 548, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.11 Mb ( 572, 2, 178) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 147.92408, renormalised to 148.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 26.0 secs total energy = -1020.83677849 Ry Harris-Foulkes estimate = -1022.52851374 Ry estimated scf accuracy < 2.21915663 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.2 total cpu time spent up to now is 40.3 secs total energy = -1020.05473360 Ry Harris-Foulkes estimate = -1024.91050612 Ry estimated scf accuracy < 15.64458270 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 2.8 total cpu time spent up to now is 53.8 secs total energy = -1022.11876866 Ry Harris-Foulkes estimate = -1022.16541348 Ry estimated scf accuracy < 0.10757083 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 5.4 total cpu time spent up to now is 69.6 secs total energy = -1022.14099665 Ry Harris-Foulkes estimate = -1022.14429687 Ry estimated scf accuracy < 0.00832904 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 6.0 total cpu time spent up to now is 87.1 secs total energy = -1022.14230506 Ry Harris-Foulkes estimate = -1022.14371555 Ry estimated scf accuracy < 0.00283134 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 5.2 total cpu time spent up to now is 102.5 secs total energy = -1022.14290559 Ry Harris-Foulkes estimate = -1022.14319143 Ry estimated scf accuracy < 0.00065855 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 114.9 secs total energy = -1022.14303574 Ry Harris-Foulkes estimate = -1022.14306712 Ry estimated scf accuracy < 0.00006791 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.9 secs total energy = -1022.14305183 Ry Harris-Foulkes estimate = -1022.14305398 Ry estimated scf accuracy < 0.00000577 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 139.1 secs total energy = -1022.14305335 Ry Harris-Foulkes estimate = -1022.14305341 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.9 total cpu time spent up to now is 152.3 secs total energy = -1022.14305351 Ry Harris-Foulkes estimate = -1022.14305352 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 164.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19359 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4354 -24.4354 -24.4331 -24.4331 -24.2290 -24.2290 -24.2290 -24.2290 -11.5138 -11.5138 -11.2680 -11.2680 -10.8621 -10.8621 -10.7636 -10.7636 -10.6865 -10.6865 -10.6191 -10.6191 -9.5286 -9.5286 -9.3219 -9.3219 -9.2236 -9.2236 -9.1440 -9.1440 -9.0705 -9.0705 -9.0081 -9.0081 -8.1069 -8.1069 -8.0710 -8.0710 -7.8842 -7.8842 -7.8363 -7.8363 -7.8121 -7.8121 -7.7568 -7.7568 -7.7261 -7.7261 -7.7200 -7.7200 -7.4639 -7.4639 -7.3961 -7.3961 -7.2683 -7.2683 -7.2434 -7.2434 -1.3177 -1.3177 -1.0561 -1.0561 -0.9309 -0.9309 -0.7733 -0.7733 -0.7470 -0.7470 -0.7131 -0.7131 -0.6018 -0.6018 -0.4251 -0.4251 -0.3012 -0.3012 -0.2803 -0.2803 0.7592 0.7592 0.8028 0.8028 0.8981 0.8981 0.9927 0.9927 1.2062 1.2062 1.2595 1.2595 1.9161 1.9161 2.0209 2.0209 2.0727 2.0727 2.2738 2.2738 2.3801 2.3801 2.5338 2.5338 2.5560 2.5560 2.6382 2.6382 2.9334 2.9334 3.1041 3.1041 3.1682 3.1682 3.2120 3.2120 3.2365 3.2365 3.2843 3.2843 3.3866 3.3866 3.4167 3.4167 3.4503 3.4503 3.6284 3.6284 3.8291 3.8291 3.9138 3.9138 4.6604 4.6604 4.7560 4.7560 6.8295 6.8295 6.8993 6.8993 7.0748 7.0748 7.1144 7.1144 7.3831 7.3831 7.4436 7.4436 8.3625 8.3625 9.2797 9.2797 9.6298 9.6298 9.7058 9.7058 10.4587 10.4587 11.1149 11.1149 11.3765 11.3765 11.4166 11.4166 11.4763 11.4763 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3613 ( 19396 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4339 -24.4339 -24.4327 -24.4327 -24.2300 -24.2300 -24.2300 -24.2300 -11.4814 -11.4814 -11.3714 -11.3714 -10.7542 -10.7542 -10.7296 -10.7296 -10.7059 -10.7059 -10.6277 -10.6277 -9.4892 -9.4892 -9.3818 -9.3818 -9.2015 -9.2015 -9.1576 -9.1576 -9.0641 -9.0641 -9.0258 -9.0258 -8.1603 -8.1603 -8.0259 -8.0259 -7.9644 -7.9644 -7.8665 -7.8665 -7.8391 -7.8391 -7.8140 -7.8140 -7.6725 -7.6725 -7.6563 -7.6563 -7.4322 -7.4322 -7.3985 -7.3985 -7.2597 -7.2597 -7.2475 -7.2475 -1.1925 -1.1925 -1.0768 -1.0768 -0.9274 -0.9274 -0.8336 -0.8336 -0.7723 -0.7723 -0.6890 -0.6890 -0.5441 -0.5441 -0.3268 -0.3268 -0.2972 -0.2972 -0.2234 -0.2234 0.8108 0.8108 0.8319 0.8319 0.9387 0.9387 0.9775 0.9775 1.1399 1.1399 1.2114 1.2114 2.0144 2.0144 2.0622 2.0622 2.1153 2.1153 2.1888 2.1888 2.2997 2.2997 2.4797 2.4797 2.5355 2.5355 2.5650 2.5650 2.7961 2.7961 2.9405 2.9405 3.1958 3.1958 3.2829 3.2829 3.3147 3.3147 3.3399 3.3399 3.3634 3.3634 3.4971 3.4971 3.5268 3.5268 3.5606 3.5606 3.6679 3.6679 3.7466 3.7466 4.6395 4.6395 4.7035 4.7035 6.8421 6.8421 6.9044 6.9044 7.0437 7.0437 7.0628 7.0628 7.5035 7.5035 7.5367 7.5367 8.6152 8.6152 9.0283 9.0283 9.7373 9.7373 9.7926 9.7926 10.5889 10.5889 11.0258 11.0258 11.1046 11.1046 11.2108 11.2108 11.5227 11.6074 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3564-0.0000 ( 19390 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4352 -24.4352 -24.4332 -24.4332 -24.2292 -24.2292 -24.2290 -24.2290 -11.4686 -11.4668 -11.3460 -11.3446 -10.8369 -10.8250 -10.7550 -10.7300 -10.7005 -10.6945 -10.6344 -10.6157 -9.5119 -9.5090 -9.3216 -9.3196 -9.2346 -9.2328 -9.1529 -9.1397 -9.0781 -9.0620 -9.0150 -9.0036 -8.1137 -8.1073 -8.0827 -8.0701 -7.8976 -7.8836 -7.8602 -7.8557 -7.8072 -7.7956 -7.7728 -7.7528 -7.7395 -7.7350 -7.7123 -7.7059 -7.4483 -7.4274 -7.4088 -7.3953 -7.2741 -7.2708 -7.2626 -7.2526 -1.2453 -1.2046 -1.1248 -1.0486 -0.9485 -0.8938 -0.8649 -0.8354 -0.7704 -0.7290 -0.6323 -0.6292 -0.5790 -0.5334 -0.3816 -0.3308 -0.2597 -0.1947 -0.1322 -0.1012 0.6217 0.6783 0.7447 0.7814 0.8028 0.8297 0.9525 0.9660 1.1034 1.1349 1.2097 1.2433 2.0048 2.0353 2.1186 2.1389 2.1791 2.1928 2.2751 2.2848 2.3075 2.3422 2.4605 2.4855 2.5302 2.5495 2.6142 2.6425 2.7435 2.7467 2.8258 2.8320 3.0393 3.0694 3.0934 3.1561 3.1749 3.1988 3.2811 3.2970 3.3491 3.3857 3.4318 3.4542 3.4582 3.4912 3.5532 3.5697 3.8839 3.8901 3.9214 3.9285 4.7440 4.7570 4.7884 4.8224 6.8083 6.8184 6.8999 6.9296 7.0916 7.1020 7.2033 7.2782 7.4087 7.4480 7.5573 7.5795 8.7598 8.7741 9.5049 9.5281 9.6028 9.6167 9.8165 9.8228 10.3460 10.3562 11.0915 11.1077 11.1716 11.1835 11.3204 11.3289 11.5470 11.5486 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3564 0.3613 ( 19399 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4338 -24.4338 -24.4328 -24.4328 -24.2301 -24.2301 -24.2300 -24.2300 -11.4560 -11.4547 -11.3980 -11.3978 -10.7932 -10.7921 -10.7617 -10.7480 -10.6532 -10.6522 -10.6174 -10.6072 -9.4833 -9.4781 -9.3872 -9.3815 -9.2096 -9.2066 -9.1600 -9.1529 -9.0653 -9.0571 -9.0228 -9.0159 -8.1685 -8.1540 -8.0329 -8.0312 -7.9679 -7.9638 -7.8816 -7.8750 -7.8500 -7.8404 -7.8214 -7.8136 -7.6832 -7.6689 -7.6638 -7.6553 -7.4249 -7.4147 -7.3961 -7.3893 -7.2699 -7.2681 -7.2578 -7.2525 -1.1619 -1.1324 -1.1059 -1.0523 -0.9259 -0.8776 -0.8259 -0.8014 -0.7609 -0.7191 -0.6746 -0.6372 -0.5108 -0.4934 -0.3580 -0.3355 -0.1853 -0.1461 -0.1343 -0.1056 0.6684 0.6941 0.7490 0.7583 0.8366 0.8777 0.9515 1.0381 1.0877 1.1560 1.2679 1.2935 1.9175 1.9353 2.0366 2.0601 2.1234 2.1416 2.1857 2.2031 2.2942 2.3246 2.3520 2.3925 2.5221 2.5434 2.6077 2.6303 2.7420 2.7498 2.8310 2.8446 2.9802 2.9946 3.1550 3.1774 3.2279 3.2662 3.3055 3.3213 3.4061 3.4276 3.4436 3.4709 3.5086 3.5438 3.5562 3.5836 3.7124 3.7185 3.7504 3.7531 4.7367 4.7397 4.7762 4.7920 6.8548 6.8695 6.9103 6.9458 7.0432 7.0979 7.1436 7.1887 7.5034 7.5374 7.5648 7.6123 8.9602 8.9660 9.3036 9.3208 9.6874 9.6945 9.7771 9.7989 10.5583 10.5633 10.9439 10.9560 11.0141 11.0327 11.0889 11.0932 11.6244 11.6397 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1261-0.0000 ( 19390 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4352 -24.4352 -24.4332 -24.4332 -24.2292 -24.2292 -24.2290 -24.2290 -11.4686 -11.4668 -11.3460 -11.3446 -10.8369 -10.8250 -10.7550 -10.7300 -10.7005 -10.6945 -10.6344 -10.6157 -9.5119 -9.5090 -9.3216 -9.3196 -9.2346 -9.2328 -9.1529 -9.1397 -9.0781 -9.0620 -9.0150 -9.0036 -8.1137 -8.1073 -8.0827 -8.0701 -7.8976 -7.8836 -7.8602 -7.8557 -7.8072 -7.7956 -7.7728 -7.7528 -7.7395 -7.7350 -7.7123 -7.7059 -7.4483 -7.4274 -7.4088 -7.3953 -7.2741 -7.2708 -7.2626 -7.2526 -1.2453 -1.2046 -1.1248 -1.0486 -0.9485 -0.8938 -0.8649 -0.8354 -0.7704 -0.7290 -0.6323 -0.6292 -0.5790 -0.5334 -0.3816 -0.3308 -0.2597 -0.1947 -0.1322 -0.1012 0.6217 0.6783 0.7447 0.7814 0.8028 0.8297 0.9525 0.9660 1.1034 1.1349 1.2097 1.2433 2.0048 2.0353 2.1186 2.1389 2.1791 2.1928 2.2751 2.2848 2.3075 2.3422 2.4605 2.4855 2.5302 2.5495 2.6142 2.6425 2.7435 2.7467 2.8258 2.8320 3.0393 3.0694 3.0934 3.1561 3.1749 3.1988 3.2811 3.2970 3.3491 3.3857 3.4318 3.4542 3.4582 3.4912 3.5532 3.5697 3.8839 3.8901 3.9214 3.9285 4.7440 4.7570 4.7884 4.8224 6.8083 6.8184 6.8999 6.9296 7.0916 7.1020 7.2033 7.2782 7.4087 7.4480 7.5573 7.5795 8.7598 8.7741 9.5049 9.5281 9.6028 9.6167 9.8165 9.8228 10.3460 10.3562 11.0915 11.1077 11.1716 11.1835 11.3204 11.3289 11.5476 11.5488 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1261 0.3613 ( 19399 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4338 -24.4338 -24.4328 -24.4328 -24.2301 -24.2301 -24.2300 -24.2300 -11.4560 -11.4547 -11.3980 -11.3978 -10.7932 -10.7921 -10.7617 -10.7480 -10.6532 -10.6522 -10.6174 -10.6072 -9.4833 -9.4781 -9.3872 -9.3815 -9.2096 -9.2066 -9.1600 -9.1529 -9.0653 -9.0571 -9.0228 -9.0159 -8.1685 -8.1540 -8.0329 -8.0312 -7.9679 -7.9638 -7.8816 -7.8750 -7.8500 -7.8404 -7.8214 -7.8136 -7.6832 -7.6689 -7.6638 -7.6553 -7.4249 -7.4147 -7.3961 -7.3893 -7.2699 -7.2681 -7.2578 -7.2525 -1.1619 -1.1324 -1.1059 -1.0523 -0.9259 -0.8776 -0.8259 -0.8014 -0.7609 -0.7191 -0.6746 -0.6372 -0.5108 -0.4934 -0.3580 -0.3355 -0.1853 -0.1461 -0.1343 -0.1056 0.6684 0.6941 0.7490 0.7583 0.8366 0.8777 0.9515 1.0381 1.0877 1.1560 1.2679 1.2935 1.9175 1.9353 2.0366 2.0601 2.1234 2.1416 2.1857 2.2031 2.2942 2.3246 2.3520 2.3925 2.5221 2.5434 2.6077 2.6303 2.7420 2.7498 2.8310 2.8446 2.9802 2.9946 3.1550 3.1774 3.2279 3.2662 3.3055 3.3213 3.4061 3.4276 3.4436 3.4709 3.5086 3.5438 3.5562 3.5836 3.7124 3.7185 3.7504 3.7531 4.7367 4.7397 4.7762 4.7920 6.8548 6.8695 6.9103 6.9458 7.0432 7.0979 7.1436 7.1887 7.5034 7.5374 7.5648 7.6123 8.9602 8.9660 9.3036 9.3208 9.6874 9.6945 9.7771 9.7989 10.5583 10.5633 10.9439 10.9560 11.0141 11.0327 11.0889 11.0932 11.6244 11.6397 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4825-0.0000 ( 19368 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4349 -24.4349 -24.4334 -24.4334 -24.2293 -24.2293 -24.2289 -24.2289 -11.4427 -11.4411 -11.3745 -11.3729 -10.8264 -10.8163 -10.7630 -10.7380 -10.6988 -10.6956 -10.6322 -10.6130 -9.4955 -9.4906 -9.3208 -9.3193 -9.2406 -9.2378 -9.1526 -9.1483 -9.0722 -9.0717 -9.0213 -9.0138 -8.1197 -8.1097 -8.0858 -8.0758 -7.8902 -7.8837 -7.8692 -7.8552 -7.8028 -7.7893 -7.7885 -7.7588 -7.7418 -7.7266 -7.7104 -7.7071 -7.4370 -7.4234 -7.4186 -7.4144 -7.2722 -7.2665 -7.2599 -7.2581 -1.1979 -1.1437 -1.1284 -1.0340 -0.9612 -0.9500 -0.8259 -0.8239 -0.7559 -0.7414 -0.6392 -0.5697 -0.4748 -0.4427 -0.3386 -0.3108 -0.1490 -0.1251 -0.0771 -0.0424 0.6418 0.7179 0.7836 0.7880 0.8012 0.8314 0.8423 0.8857 1.0149 1.0693 1.1570 1.1842 2.0752 2.0976 2.1174 2.1368 2.1702 2.1799 2.2027 2.2061 2.3002 2.3401 2.3493 2.3620 2.4764 2.4810 2.5277 2.5501 2.6107 2.6326 2.6901 2.6969 2.9854 3.0009 3.0758 3.0841 3.1974 3.2024 3.2310 3.2436 3.3142 3.3548 3.5223 3.5373 3.5411 3.5701 3.6279 3.6545 3.9086 3.9212 3.9436 3.9450 4.7072 4.7391 4.8085 4.8199 6.8179 6.8388 6.8823 6.9157 7.0592 7.1577 7.2532 7.2761 7.5949 7.6172 7.7440 7.8286 8.8777 8.8912 9.5694 9.5810 9.7141 9.7231 9.9087 9.9388 10.2273 10.2295 11.1177 11.1185 11.1398 11.1398 11.2638 11.2700 11.4774 11.4856 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4825 0.3613 ( 19377 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4336 -24.4336 -24.4329 -24.4329 -24.2302 -24.2302 -24.2300 -24.2300 -11.4422 -11.4412 -11.4101 -11.4098 -10.7918 -10.7917 -10.7661 -10.7518 -10.6499 -10.6464 -10.6161 -10.6044 -9.4786 -9.4751 -9.3922 -9.3910 -9.2138 -9.2133 -9.1632 -9.1587 -9.0539 -9.0533 -9.0181 -9.0168 -8.1689 -8.1543 -8.0348 -8.0330 -7.9695 -7.9644 -7.8796 -7.8779 -7.8503 -7.8469 -7.8161 -7.8119 -7.6844 -7.6801 -7.6609 -7.6598 -7.4207 -7.4196 -7.4034 -7.4002 -7.2655 -7.2624 -7.2585 -7.2574 -1.1258 -1.0941 -1.0769 -1.0257 -0.8790 -0.8776 -0.8195 -0.8065 -0.7368 -0.7150 -0.6834 -0.6234 -0.3962 -0.3807 -0.3100 -0.3007 -0.1300 -0.1241 -0.0674 -0.0519 0.6784 0.6847 0.7414 0.7694 0.7948 0.8304 0.9032 0.9478 1.0392 1.0702 1.2150 1.2282 1.9777 2.0081 2.0204 2.0210 2.0814 2.0842 2.1191 2.1353 2.2664 2.2969 2.3396 2.3610 2.5709 2.5732 2.5915 2.5977 2.6564 2.6677 2.6922 2.6967 2.9619 2.9691 3.0172 3.0237 3.2588 3.2635 3.2712 3.2914 3.3374 3.3509 3.4660 3.4873 3.5268 3.5372 3.6502 3.6618 3.7371 3.7461 3.7884 3.8021 4.7584 4.7756 4.7966 4.7980 6.8481 6.8604 6.9356 6.9482 7.1176 7.1493 7.2162 7.2585 7.6240 7.6389 7.6963 7.7516 9.0509 9.0603 9.3954 9.4114 9.7269 9.7495 9.8130 9.8447 10.4741 10.4774 10.9798 10.9800 11.0347 11.0350 11.0963 11.1008 11.5677 11.5686 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2303-0.0000 ( 19373 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4350 -24.4350 -24.4334 -24.4334 -24.2293 -24.2293 -24.2289 -24.2289 -11.4929 -11.4926 -11.2930 -11.2929 -10.8557 -10.8553 -10.7673 -10.7671 -10.6782 -10.6780 -10.6249 -10.6243 -9.4928 -9.4886 -9.3279 -9.3267 -9.2313 -9.2311 -9.1553 -9.1456 -9.0745 -9.0719 -9.0262 -9.0212 -8.1222 -8.1094 -8.0880 -8.0739 -7.8808 -7.8666 -7.8565 -7.8409 -7.8112 -7.7990 -7.7820 -7.7669 -7.7278 -7.7233 -7.7160 -7.7143 -7.4635 -7.4498 -7.4271 -7.4136 -7.2632 -7.2620 -7.2421 -7.2412 -1.2384 -1.2246 -1.0693 -1.0566 -0.9577 -0.8807 -0.8336 -0.7421 -0.7199 -0.7130 -0.6122 -0.5917 -0.5384 -0.5338 -0.3045 -0.2406 -0.2068 -0.2002 -0.1167 -0.0496 0.6094 0.6375 0.7524 0.8183 0.8608 0.8785 0.9740 0.9880 1.0576 1.0625 1.2284 1.2315 1.8096 1.8123 2.0078 2.0348 2.0503 2.0531 2.2238 2.2267 2.3398 2.3437 2.3859 2.4030 2.4391 2.4649 2.5485 2.5654 2.6438 2.6637 2.8213 2.8852 3.0087 3.0108 3.1609 3.1669 3.1834 3.2021 3.3108 3.3186 3.3940 3.3981 3.4782 3.5017 3.5532 3.5679 3.6817 3.7091 3.9254 3.9288 3.9512 3.9680 4.6172 4.6318 4.7216 4.7531 6.8083 6.8389 6.8777 6.8899 7.0755 7.0876 7.2130 7.2964 7.6709 7.6770 7.7861 7.8780 8.6479 8.6512 9.4767 9.5114 9.6979 9.7155 10.0024 10.0256 10.1983 10.2228 11.0732 11.0880 11.1461 11.1481 11.3490 11.3568 11.5051 11.5182 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2303 0.3613 ( 19382 PWs) bands (ev): -81.8173 -81.8173 -81.8173 -81.8173 -50.3151 -50.3151 -50.3151 -50.3151 -38.6353 -38.6353 -38.6353 -38.6353 -37.8456 -37.8456 -37.8456 -37.8456 -24.4336 -24.4336 -24.4329 -24.4329 -24.2302 -24.2302 -24.2300 -24.2300 -11.4696 -11.4694 -11.3801 -11.3801 -10.7546 -10.7541 -10.7278 -10.7274 -10.7007 -10.7006 -10.6297 -10.6293 -9.4838 -9.4818 -9.4058 -9.4044 -9.2067 -9.2065 -9.1578 -9.1564 -9.0540 -9.0517 -9.0175 -9.0154 -8.1624 -8.1603 -8.0325 -8.0320 -7.9685 -7.9657 -7.8752 -7.8693 -7.8446 -7.8384 -7.8149 -7.8029 -7.6841 -7.6802 -7.6652 -7.6645 -7.4367 -7.4327 -7.4188 -7.4114 -7.2550 -7.2538 -7.2447 -7.2436 -1.1202 -1.1112 -1.0296 -1.0253 -0.9040 -0.8643 -0.8070 -0.7668 -0.7398 -0.7346 -0.6840 -0.6601 -0.4126 -0.4071 -0.2360 -0.2107 -0.1961 -0.1855 -0.1122 -0.0887 0.6224 0.6475 0.7703 0.7742 0.8283 0.8682 0.9497 0.9528 1.0746 1.0815 1.1196 1.1301 1.9503 1.9560 2.0329 2.0409 2.0579 2.0639 2.1697 2.1715 2.3191 2.3353 2.4180 2.4222 2.4792 2.4953 2.5032 2.5360 2.6693 2.6777 2.7970 2.8501 3.0199 3.0333 3.0897 3.1018 3.1909 3.1959 3.2516 3.2774 3.3996 3.4150 3.4507 3.4725 3.4772 3.4901 3.6600 3.6791 3.7641 3.7643 3.7961 3.8039 4.6880 4.6883 4.7399 4.7600 6.8617 6.8826 6.9044 6.9079 7.1103 7.1388 7.1936 7.2643 7.6842 7.7145 7.7708 7.8363 8.8077 8.8158 9.2005 9.2258 9.8521 9.8593 9.9701 9.9951 10.3780 10.3886 10.9085 10.9180 11.1122 11.1142 11.2513 11.2530 11.4761 11.4772 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8224 ev ! total energy = -1022.14305352 Ry Harris-Foulkes estimate = -1022.14305353 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -527.55721448 Ry hartree contribution = 313.60818140 Ry xc contribution = -242.51117040 Ry ewald contribution = -565.68285005 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K2OsNCl5.save init_run : 8.96s CPU 5.61s WALL ( 1 calls) electrons : 213.33s CPU 155.10s WALL ( 1 calls) Called by init_run: wfcinit : 6.46s CPU 4.11s WALL ( 1 calls) potinit : 0.34s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 161.21s CPU 127.04s WALL ( 11 calls) sum_band : 40.79s CPU 21.78s WALL ( 11 calls) v_of_rho : 0.60s CPU 0.31s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.54s CPU 0.28s WALL ( 12 calls) newd : 10.80s CPU 5.89s WALL ( 12 calls) mix_rho : 0.43s CPU 0.25s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.36s WALL ( 230 calls) cegterg : 151.10s CPU 121.84s WALL ( 110 calls) Called by sum_band: sum_band:bec : 7.36s CPU 3.75s WALL ( 110 calls) addusdens : 3.52s CPU 2.11s WALL ( 11 calls) Called by *egterg: h_psi : 100.82s CPU 71.66s WALL ( 517 calls) s_psi : 13.01s CPU 11.61s WALL ( 517 calls) g_psi : 0.10s CPU 0.11s WALL ( 397 calls) cdiaghg : 26.44s CPU 26.55s WALL ( 507 calls) cegterg:over : 5.83s CPU 5.80s WALL ( 397 calls) cegterg:upda : 4.30s CPU 4.31s WALL ( 397 calls) cegterg:last : 1.71s CPU 1.71s WALL ( 110 calls) cdiaghg:chol : 1.29s CPU 1.34s WALL ( 507 calls) cdiaghg:inve : 0.94s CPU 0.99s WALL ( 507 calls) cdiaghg:para : 2.12s CPU 2.13s WALL ( 1014 calls) Called by h_psi: h_psi:vloc : 74.28s CPU 50.74s WALL ( 517 calls) h_psi:vnl : 26.14s CPU 20.62s WALL ( 517 calls) add_vuspsi : 13.52s CPU 10.86s WALL ( 517 calls) General routines calbec : 20.93s CPU 14.02s WALL ( 627 calls) fft : 1.26s CPU 0.65s WALL ( 356 calls) ffts : 0.16s CPU 0.09s WALL ( 92 calls) fftw : 87.99s CPU 57.52s WALL ( 252552 calls) interpolate : 0.42s CPU 0.22s WALL ( 92 calls) Parallel routines fft_scatter : 56.02s CPU 38.55s WALL ( 253000 calls) PWSCF : 3m51.63s CPU 2m52.18s WALL This run was terminated on: 23:30:47 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=