Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3:16:38 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 61 43 11 3181 1909 263 Max 62 44 12 3188 1928 270 Sum 4445 3149 853 229337 138013 19197 bravais-lattice index = 14 lattice parameter (alat) = 13.2154 a.u. unit-cell volume = 2373.2202 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 224.00 number of Kohn-Sham states= 268 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.215421 celldm(2)= 1.000000 celldm(3)= 1.028241 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.028241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.972534 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 In 13.00 114.81800 In( 1.00) Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 8 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 0.3241781), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3241781), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3241781), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3241781), 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 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 Dense grid: 229337 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 138013 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.99 Mb ( 486, 268) NL pseudopotentials 2.02 Mb ( 243, 544) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3183) G-vector shells 0.01 Mb ( 1605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.95 Mb ( 486, 1072) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 4.45 Mb ( 544, 2, 268) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 223.96422, renormalised to 224.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 71.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -2581.77592263 Ry Harris-Foulkes estimate = -2583.71538518 Ry estimated scf accuracy < 2.31666805 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.8 total cpu time spent up to now is 42.1 secs total energy = -2579.66370316 Ry Harris-Foulkes estimate = -2586.93654857 Ry estimated scf accuracy < 27.05017926 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 59.1 secs total energy = -2583.26719234 Ry Harris-Foulkes estimate = -2583.30730491 Ry estimated scf accuracy < 0.13430621 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 2.4 total cpu time spent up to now is 72.4 secs total energy = -2583.27974684 Ry Harris-Foulkes estimate = -2583.28521774 Ry estimated scf accuracy < 0.01214176 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 5.1 total cpu time spent up to now is 90.0 secs total energy = -2583.28220869 Ry Harris-Foulkes estimate = -2583.28279812 Ry estimated scf accuracy < 0.00111659 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 2.6 total cpu time spent up to now is 103.6 secs total energy = -2583.28210647 Ry Harris-Foulkes estimate = -2583.28303057 Ry estimated scf accuracy < 0.00478899 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 116.2 secs total energy = -2583.28256774 Ry Harris-Foulkes estimate = -2583.28259437 Ry estimated scf accuracy < 0.00010957 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 128.6 secs total energy = -2583.28258132 Ry Harris-Foulkes estimate = -2583.28258185 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 150.1 secs total energy = -2583.28258199 Ry Harris-Foulkes estimate = -2583.28258243 Ry estimated scf accuracy < 0.00000109 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 163.0 secs total energy = -2583.28258220 Ry Harris-Foulkes estimate = -2583.28258223 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 177.3 secs total energy = -2583.28258222 Ry Harris-Foulkes estimate = -2583.28258222 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-12, avg # of iterations = 2.0 total cpu time spent up to now is 190.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17265 PWs) bands (ev): -78.3210 -78.3210 -78.3210 -78.3210 -78.3190 -78.3190 -78.3190 -78.3190 -45.2091 -45.2091 -45.2089 -45.2089 -45.2012 -45.2012 -45.2009 -45.2009 -31.7808 -31.7808 -31.7797 -31.7797 -31.7588 -31.7588 -31.7586 -31.7586 -31.7037 -31.7037 -31.7033 -31.7033 -31.6812 -31.6812 -31.6801 -31.6801 -1.9046 -1.9046 -1.8933 -1.8933 -1.8838 -1.8838 -1.8708 -1.8708 -1.8635 -1.8635 -1.8482 -1.8482 -1.8323 -1.8323 -1.8273 -1.8273 -1.7808 -1.7808 -1.7668 -1.7668 -1.7600 -1.7600 -1.7462 -1.7462 -1.7377 -1.7377 -1.7227 -1.7227 -1.7209 -1.7209 -1.7129 -1.7129 -1.7066 -1.7066 -1.6965 -1.6965 -1.6890 -1.6890 -1.6866 -1.6866 -1.6836 -1.6836 -1.6798 -1.6798 -1.6564 -1.6564 -1.6437 -1.6437 -1.0800 -1.0800 -1.0692 -1.0692 -1.0608 -1.0608 -1.0385 -1.0385 -1.0345 -1.0345 -1.0188 -1.0188 -1.0181 -1.0181 -0.9852 -0.9852 -0.9707 -0.9707 -0.9508 -0.9508 -0.9505 -0.9505 -0.9439 -0.9439 -0.9293 -0.9293 -0.9197 -0.9197 -0.9120 -0.9120 -0.8951 -0.8951 -0.8840 -0.8840 -0.8838 -0.8838 -0.8581 -0.8581 -0.8543 -0.8543 -0.8494 -0.8494 -0.8332 -0.8332 -0.8284 -0.8284 -0.8282 -0.8282 -0.8246 -0.8246 -0.7808 -0.7808 -0.7682 -0.7682 -0.7675 -0.7675 -0.7466 -0.7466 -0.7415 -0.7415 -0.7353 -0.7353 -0.7282 -0.7282 -0.6998 -0.6998 -0.6862 -0.6862 -0.6405 -0.6405 -0.6371 -0.6371 3.2354 3.2354 5.8810 5.8810 6.3864 6.3864 6.5095 6.5095 6.6590 6.6590 6.6607 6.6607 7.3572 7.3572 7.5601 7.5601 8.5529 8.5529 8.6361 8.6361 8.7188 8.7188 8.7663 8.7663 8.9008 8.9008 8.9969 8.9969 9.0783 9.0783 9.1834 9.1834 9.2475 9.2475 9.4225 9.4225 9.7071 9.7071 10.1462 10.1462 10.3866 10.3866 10.5030 10.5030 10.6262 10.6262 10.7244 10.7244 10.7462 10.7462 10.9378 10.9378 11.2351 11.2351 11.2652 11.2652 11.5204 11.5204 11.8045 11.8045 11.8881 11.8881 12.1728 12.1728 12.2129 12.2129 12.3490 12.3490 13.2489 13.2489 13.3600 13.3600 13.4360 13.4360 13.5883 13.5883 13.6021 13.6021 14.3254 14.3254 14.8195 14.8195 15.2599 15.2599 15.3413 15.3413 15.3672 15.3672 15.4904 15.4904 15.4972 15.4972 15.7696 15.7696 16.1450 16.1450 16.7102 16.7102 17.8663 17.8663 18.3727 18.3727 18.6474 18.6474 18.7582 18.7582 19.0471 19.0471 19.3987 19.3987 19.7332 19.7332 19.8075 19.8075 19.8667 19.8668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3242 ( 17264 PWs) bands (ev): -78.3210 -78.3210 -78.3210 -78.3210 -78.3190 -78.3190 -78.3190 -78.3190 -45.2091 -45.2091 -45.2090 -45.2090 -45.2011 -45.2011 -45.2010 -45.2010 -31.7805 -31.7805 -31.7800 -31.7800 -31.7588 -31.7588 -31.7586 -31.7586 -31.7036 -31.7036 -31.7034 -31.7034 -31.6809 -31.6809 -31.6803 -31.6803 -1.8941 -1.8941 -1.8815 -1.8815 -1.8805 -1.8805 -1.8683 -1.8683 -1.8674 -1.8674 -1.8572 -1.8572 -1.8280 -1.8280 -1.8278 -1.8278 -1.7662 -1.7662 -1.7611 -1.7611 -1.7488 -1.7488 -1.7336 -1.7336 -1.7305 -1.7305 -1.7246 -1.7246 -1.7139 -1.7139 -1.7131 -1.7131 -1.7067 -1.7067 -1.6999 -1.6999 -1.6956 -1.6956 -1.6870 -1.6870 -1.6869 -1.6869 -1.6714 -1.6714 -1.6678 -1.6678 -1.6597 -1.6597 -1.0687 -1.0687 -1.0677 -1.0677 -1.0544 -1.0544 -1.0338 -1.0338 -1.0288 -1.0288 -1.0240 -1.0240 -1.0136 -1.0136 -1.0126 -1.0126 -0.9882 -0.9882 -0.9741 -0.9741 -0.9657 -0.9657 -0.9618 -0.9618 -0.9199 -0.9199 -0.9019 -0.9019 -0.8907 -0.8907 -0.8820 -0.8820 -0.8808 -0.8808 -0.8768 -0.8768 -0.8684 -0.8684 -0.8525 -0.8525 -0.8429 -0.8429 -0.8405 -0.8405 -0.8231 -0.8231 -0.8007 -0.8007 -0.7954 -0.7954 -0.7777 -0.7777 -0.7687 -0.7687 -0.7648 -0.7648 -0.7515 -0.7515 -0.7471 -0.7471 -0.7410 -0.7410 -0.7228 -0.7228 -0.7154 -0.7154 -0.7116 -0.7116 -0.6766 -0.6766 -0.6606 -0.6606 3.5788 3.5788 4.5978 4.5978 6.6765 6.6765 6.9263 6.9263 6.9817 6.9817 7.0917 7.0917 7.3944 7.3944 7.5279 7.5279 7.8000 7.8000 7.8653 7.8653 8.3908 8.3908 8.6196 8.6196 8.9886 8.9886 9.2070 9.2070 9.2726 9.2726 9.8081 9.8081 9.8707 9.8707 9.8778 9.8778 10.0237 10.0237 10.1115 10.1115 10.3250 10.3250 10.4017 10.4017 10.5464 10.5464 10.6485 10.6485 10.7007 10.7007 10.9249 10.9249 11.0558 11.0558 11.4783 11.4783 11.5821 11.5821 11.6483 11.6483 11.7851 11.7851 11.8294 11.8294 12.0326 12.0326 12.0572 12.0572 13.1665 13.1665 13.6815 13.6815 14.0595 14.0595 14.1313 14.1313 14.2218 14.2218 14.2910 14.2910 14.3057 14.3057 14.6240 14.6240 14.7629 14.7629 14.9910 14.9910 16.2055 16.2055 16.3991 16.3991 16.8321 16.8321 16.8607 16.8607 17.2331 17.2331 17.3190 17.3190 17.4399 17.4399 17.7878 17.7878 17.9882 17.9882 18.1774 18.1774 18.8595 18.8595 19.0593 19.0593 19.0855 19.0855 19.2234 19.2234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8557 0.8557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 17270 PWs) bands (ev): -78.3210 -78.3210 -78.3209 -78.3209 -78.3191 -78.3191 -78.3190 -78.3190 -45.2090 -45.2090 -45.2089 -45.2089 -45.2012 -45.2012 -45.2010 -45.2010 -31.7800 -31.7800 -31.7794 -31.7794 -31.7594 -31.7594 -31.7592 -31.7592 -31.7035 -31.7035 -31.7033 -31.7033 -31.6810 -31.6810 -31.6804 -31.6804 -1.8966 -1.8966 -1.8817 -1.8817 -1.8751 -1.8751 -1.8725 -1.8725 -1.8651 -1.8651 -1.8452 -1.8452 -1.8400 -1.8400 -1.8320 -1.8320 -1.7710 -1.7710 -1.7657 -1.7657 -1.7473 -1.7473 -1.7440 -1.7440 -1.7388 -1.7388 -1.7287 -1.7287 -1.7269 -1.7269 -1.7128 -1.7128 -1.7053 -1.7053 -1.6994 -1.6994 -1.6982 -1.6982 -1.6946 -1.6946 -1.6867 -1.6867 -1.6755 -1.6755 -1.6712 -1.6712 -1.6519 -1.6519 -1.0626 -1.0626 -1.0548 -1.0548 -1.0497 -1.0497 -1.0379 -1.0379 -1.0356 -1.0356 -1.0266 -1.0266 -1.0251 -1.0251 -1.0080 -1.0080 -0.9967 -0.9967 -0.9807 -0.9807 -0.9778 -0.9778 -0.9611 -0.9611 -0.9149 -0.9149 -0.9113 -0.9113 -0.8977 -0.8977 -0.8924 -0.8924 -0.8814 -0.8814 -0.8746 -0.8746 -0.8662 -0.8662 -0.8569 -0.8569 -0.8475 -0.8475 -0.8274 -0.8274 -0.8027 -0.8027 -0.7967 -0.7967 -0.7914 -0.7914 -0.7792 -0.7792 -0.7645 -0.7645 -0.7557 -0.7557 -0.7510 -0.7510 -0.7451 -0.7451 -0.7326 -0.7326 -0.7165 -0.7165 -0.7062 -0.7062 -0.6915 -0.6915 -0.6598 -0.6598 -0.6567 -0.6567 3.6097 3.6097 4.7207 4.7207 6.4314 6.4314 6.7769 6.7769 6.9863 6.9863 7.2927 7.2927 7.3620 7.3620 7.5814 7.5814 7.8991 7.8991 8.1171 8.1171 8.1317 8.1317 8.3496 8.3496 8.7515 8.7515 9.1607 9.1607 9.5892 9.5892 9.7395 9.7395 9.7731 9.7731 9.8599 9.8599 10.0622 10.0622 10.0847 10.0847 10.2728 10.2728 10.4426 10.4426 10.4705 10.4705 10.7206 10.7206 10.8056 10.8056 10.9186 10.9186 11.0099 11.0099 11.1428 11.1428 11.3680 11.3680 11.5440 11.5440 11.8805 11.8805 12.0854 12.0854 12.2665 12.2665 12.3638 12.3638 13.2559 13.2559 13.4469 13.4469 13.9828 13.9828 14.0490 14.0490 14.2507 14.2507 14.3549 14.3549 14.5393 14.5393 14.8872 14.8872 15.1477 15.1477 15.3104 15.3104 15.9933 15.9933 16.4778 16.4778 16.6224 16.6224 17.0802 17.0802 17.2320 17.2320 17.3299 17.3299 17.7427 17.7427 17.8786 17.8786 17.9190 17.9190 18.1732 18.1732 18.2606 18.2606 19.0877 19.0877 19.2146 19.2146 19.5424 19.5424 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3242 ( 17250 PWs) bands (ev): -78.3210 -78.3210 -78.3209 -78.3209 -78.3190 -78.3190 -78.3190 -78.3190 -45.2090 -45.2090 -45.2089 -45.2089 -45.2012 -45.2012 -45.2011 -45.2011 -31.7798 -31.7798 -31.7795 -31.7795 -31.7595 -31.7595 -31.7591 -31.7591 -31.7036 -31.7036 -31.7031 -31.7031 -31.6810 -31.6810 -31.6804 -31.6804 -1.8894 -1.8894 -1.8797 -1.8797 -1.8765 -1.8765 -1.8690 -1.8690 -1.8640 -1.8640 -1.8488 -1.8488 -1.8389 -1.8389 -1.8339 -1.8339 -1.7617 -1.7617 -1.7570 -1.7570 -1.7474 -1.7474 -1.7368 -1.7368 -1.7315 -1.7315 -1.7270 -1.7270 -1.7166 -1.7166 -1.7138 -1.7138 -1.7100 -1.7100 -1.6994 -1.6994 -1.6950 -1.6950 -1.6928 -1.6928 -1.6886 -1.6886 -1.6701 -1.6701 -1.6668 -1.6668 -1.6612 -1.6612 -1.0726 -1.0726 -1.0612 -1.0612 -1.0511 -1.0511 -1.0391 -1.0391 -1.0323 -1.0323 -1.0260 -1.0260 -1.0164 -1.0164 -1.0143 -1.0143 -1.0097 -1.0097 -0.9837 -0.9837 -0.9697 -0.9697 -0.9572 -0.9572 -0.9257 -0.9257 -0.9125 -0.9125 -0.8910 -0.8910 -0.8898 -0.8898 -0.8747 -0.8747 -0.8693 -0.8693 -0.8536 -0.8536 -0.8465 -0.8465 -0.8369 -0.8369 -0.8214 -0.8214 -0.8073 -0.8073 -0.7990 -0.7990 -0.7902 -0.7902 -0.7823 -0.7823 -0.7674 -0.7674 -0.7634 -0.7634 -0.7551 -0.7551 -0.7438 -0.7438 -0.7381 -0.7381 -0.7236 -0.7236 -0.7142 -0.7142 -0.7004 -0.7004 -0.6901 -0.6901 -0.6690 -0.6690 3.9435 3.9435 4.7565 4.7565 5.3986 5.3986 6.1548 6.1548 7.1792 7.1792 7.3007 7.3007 7.6412 7.6412 7.8007 7.8007 8.0018 8.0018 8.2864 8.2864 8.3772 8.3772 8.5901 8.5901 8.9665 8.9665 9.1925 9.1925 9.2395 9.2395 9.6908 9.6908 9.8458 9.8458 9.9475 9.9475 10.1059 10.1059 10.2190 10.2190 10.3281 10.3281 10.4115 10.4115 10.4447 10.4447 10.6401 10.6401 10.7618 10.7618 10.8858 10.8858 11.0446 11.0446 11.2155 11.2155 11.3978 11.3978 11.6410 11.6410 11.8385 11.8385 11.8767 11.8767 12.2232 12.2232 12.4311 12.4311 13.2407 13.2407 13.4381 13.4381 14.2844 14.2844 14.5575 14.5575 14.6393 14.6393 14.8777 14.8777 14.9809 14.9809 15.3037 15.3037 15.3685 15.3685 15.5121 15.5121 15.6372 15.6372 15.9211 15.9211 16.1004 16.1004 16.1490 16.1490 16.8776 16.8776 17.2773 17.2773 17.3571 17.3571 17.5268 17.5268 17.6632 17.6632 18.0086 18.0086 18.2383 18.2383 18.5207 18.5207 18.7499 18.7499 18.8144 18.8144 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3333-0.0000 ( 17270 PWs) bands (ev): -78.3210 -78.3210 -78.3209 -78.3209 -78.3191 -78.3191 -78.3190 -78.3190 -45.2089 -45.2089 -45.2088 -45.2088 -45.2013 -45.2013 -45.2012 -45.2012 -31.7793 -31.7793 -31.7790 -31.7790 -31.7600 -31.7600 -31.7599 -31.7599 -31.7033 -31.7033 -31.7031 -31.7031 -31.6809 -31.6809 -31.6806 -31.6806 -1.8958 -1.8958 -1.8890 -1.8890 -1.8740 -1.8740 -1.8723 -1.8723 -1.8662 -1.8662 -1.8556 -1.8556 -1.8323 -1.8323 -1.8251 -1.8251 -1.7657 -1.7657 -1.7608 -1.7608 -1.7509 -1.7509 -1.7481 -1.7481 -1.7410 -1.7410 -1.7340 -1.7340 -1.7175 -1.7175 -1.7094 -1.7094 -1.7041 -1.7041 -1.7012 -1.7012 -1.6956 -1.6956 -1.6906 -1.6906 -1.6837 -1.6837 -1.6792 -1.6792 -1.6758 -1.6758 -1.6619 -1.6619 -1.0742 -1.0742 -1.0670 -1.0670 -1.0550 -1.0550 -1.0533 -1.0533 -1.0318 -1.0318 -1.0221 -1.0221 -1.0140 -1.0140 -1.0127 -1.0127 -0.9919 -0.9919 -0.9808 -0.9808 -0.9570 -0.9570 -0.9549 -0.9549 -0.9265 -0.9265 -0.9224 -0.9224 -0.9076 -0.9076 -0.9056 -0.9056 -0.8710 -0.8710 -0.8680 -0.8680 -0.8569 -0.8569 -0.8516 -0.8516 -0.8486 -0.8486 -0.8409 -0.8409 -0.8032 -0.8032 -0.7929 -0.7929 -0.7832 -0.7832 -0.7756 -0.7756 -0.7674 -0.7674 -0.7575 -0.7575 -0.7533 -0.7533 -0.7421 -0.7421 -0.7246 -0.7246 -0.7061 -0.7061 -0.6936 -0.6936 -0.6803 -0.6803 -0.6700 -0.6700 -0.6639 -0.6639 3.9873 3.9873 5.0942 5.0942 5.1055 5.1055 6.1820 6.1820 7.0063 7.0063 7.3085 7.3085 7.4496 7.4496 7.7599 7.7599 7.9857 7.9857 8.0389 8.0389 8.5700 8.5700 8.6295 8.6295 8.8994 8.8994 9.1933 9.1933 9.4864 9.4864 9.8048 9.8048 9.9422 9.9422 9.9962 9.9962 10.1065 10.1065 10.2057 10.2057 10.2781 10.2781 10.4020 10.4020 10.5273 10.5273 10.6249 10.6249 10.7230 10.7230 10.9426 10.9426 10.9611 10.9611 11.1323 11.1323 11.1895 11.1895 11.2962 11.2962 11.9413 11.9413 12.0008 12.0008 12.1817 12.1817 12.4657 12.4657 13.2007 13.2007 13.3692 13.3692 14.3980 14.3980 14.5893 14.5893 14.7507 14.7507 14.8894 14.8894 15.2194 15.2194 15.5024 15.5024 15.6595 15.6595 15.7294 15.7294 16.0015 16.0015 16.0695 16.0695 16.1069 16.1069 16.4889 16.4889 16.6962 16.6962 16.8997 16.8997 17.0101 17.0101 17.5106 17.5106 17.8989 17.8989 18.2205 18.2205 18.3810 18.3810 18.4525 18.4525 18.7476 18.7476 18.8314 18.8314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3333 0.3242 ( 17239 PWs) bands (ev): -78.3210 -78.3210 -78.3209 -78.3209 -78.3190 -78.3190 -78.3190 -78.3190 -45.2089 -45.2089 -45.2088 -45.2088 -45.2012 -45.2012 -45.2012 -45.2012 -31.7792 -31.7792 -31.7791 -31.7791 -31.7601 -31.7601 -31.7597 -31.7597 -31.7034 -31.7034 -31.7030 -31.7030 -31.6810 -31.6810 -31.6806 -31.6806 -1.8878 -1.8878 -1.8831 -1.8831 -1.8767 -1.8767 -1.8708 -1.8708 -1.8668 -1.8668 -1.8549 -1.8549 -1.8343 -1.8343 -1.8270 -1.8270 -1.7611 -1.7611 -1.7544 -1.7544 -1.7476 -1.7476 -1.7439 -1.7439 -1.7324 -1.7324 -1.7230 -1.7230 -1.7183 -1.7183 -1.7123 -1.7123 -1.7078 -1.7078 -1.7014 -1.7014 -1.6983 -1.6983 -1.6963 -1.6963 -1.6893 -1.6893 -1.6793 -1.6793 -1.6591 -1.6591 -1.6542 -1.6542 -1.0718 -1.0718 -1.0641 -1.0641 -1.0530 -1.0530 -1.0474 -1.0474 -1.0441 -1.0441 -1.0288 -1.0288 -1.0209 -1.0209 -1.0143 -1.0143 -1.0044 -1.0044 -0.9842 -0.9842 -0.9807 -0.9807 -0.9587 -0.9587 -0.9209 -0.9209 -0.9011 -0.9011 -0.8951 -0.8951 -0.8898 -0.8898 -0.8725 -0.8725 -0.8621 -0.8621 -0.8572 -0.8572 -0.8438 -0.8438 -0.8317 -0.8317 -0.8242 -0.8242 -0.8051 -0.8051 -0.7966 -0.7966 -0.7890 -0.7890 -0.7785 -0.7785 -0.7711 -0.7711 -0.7633 -0.7633 -0.7530 -0.7530 -0.7432 -0.7432 -0.7307 -0.7307 -0.7185 -0.7185 -0.7083 -0.7083 -0.6980 -0.6980 -0.6879 -0.6879 -0.6757 -0.6757 4.3117 4.3117 5.0607 5.0607 5.4052 5.4052 5.8305 5.8305 6.4448 6.4448 6.4844 6.4844 6.9338 6.9338 7.4388 7.4388 8.5553 8.5553 8.6122 8.6122 8.7154 8.7154 8.9210 8.9210 9.0247 9.0247 9.3175 9.3175 9.5719 9.5719 9.7471 9.7471 9.8291 9.8291 10.0259 10.0259 10.1859 10.1859 10.2265 10.2265 10.3975 10.3975 10.4403 10.4403 10.6214 10.6214 10.7342 10.7342 10.8135 10.8135 10.8423 10.8423 11.0577 11.0577 11.2009 11.2009 11.6222 11.6222 11.8273 11.8273 11.9722 11.9722 12.2771 12.2771 12.4903 12.4903 12.5273 12.5273 13.4002 13.4002 13.6966 13.6966 13.9752 13.9752 14.3058 14.3058 14.4671 14.4671 14.5604 14.5604 15.0436 15.0436 15.1705 15.1705 15.4507 15.4507 15.6644 15.6644 15.7880 15.7880 15.9125 15.9125 16.1077 16.1077 16.3060 16.3060 16.3278 16.3278 16.6240 16.6240 16.8469 16.8469 16.9289 16.9289 17.3789 17.3789 17.4942 17.4942 17.8829 17.8829 18.2247 18.2247 18.3627 18.3627 18.4937 18.4937 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6612 0.6612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.0000 ( 17270 PWs) bands (ev): -78.3210 -78.3210 -78.3209 -78.3209 -78.3191 -78.3191 -78.3190 -78.3190 -45.2089 -45.2089 -45.2088 -45.2088 -45.2013 -45.2013 -45.2012 -45.2012 -31.7793 -31.7793 -31.7790 -31.7790 -31.7600 -31.7600 -31.7599 -31.7599 -31.7033 -31.7033 -31.7031 -31.7031 -31.6809 -31.6809 -31.6806 -31.6806 -1.8958 -1.8958 -1.8890 -1.8890 -1.8739 -1.8739 -1.8723 -1.8723 -1.8662 -1.8662 -1.8556 -1.8556 -1.8324 -1.8324 -1.8250 -1.8250 -1.7657 -1.7657 -1.7608 -1.7608 -1.7509 -1.7509 -1.7481 -1.7481 -1.7410 -1.7410 -1.7340 -1.7340 -1.7176 -1.7176 -1.7093 -1.7093 -1.7041 -1.7041 -1.7012 -1.7012 -1.6956 -1.6956 -1.6906 -1.6906 -1.6837 -1.6837 -1.6792 -1.6792 -1.6759 -1.6759 -1.6619 -1.6619 -1.0742 -1.0742 -1.0670 -1.0670 -1.0549 -1.0549 -1.0533 -1.0533 -1.0318 -1.0318 -1.0221 -1.0221 -1.0140 -1.0140 -1.0128 -1.0128 -0.9918 -0.9918 -0.9808 -0.9808 -0.9569 -0.9569 -0.9549 -0.9549 -0.9265 -0.9265 -0.9224 -0.9224 -0.9076 -0.9076 -0.9056 -0.9056 -0.8709 -0.8709 -0.8680 -0.8680 -0.8569 -0.8569 -0.8516 -0.8516 -0.8485 -0.8485 -0.8409 -0.8409 -0.8032 -0.8032 -0.7929 -0.7929 -0.7832 -0.7832 -0.7756 -0.7756 -0.7674 -0.7674 -0.7575 -0.7575 -0.7533 -0.7533 -0.7421 -0.7421 -0.7246 -0.7246 -0.7061 -0.7061 -0.6936 -0.6936 -0.6803 -0.6803 -0.6700 -0.6700 -0.6640 -0.6640 3.9873 3.9873 5.0942 5.0942 5.1055 5.1055 6.1820 6.1820 7.0063 7.0063 7.3084 7.3084 7.4495 7.4495 7.7599 7.7599 7.9857 7.9857 8.0389 8.0389 8.5700 8.5700 8.6295 8.6295 8.8994 8.8994 9.1933 9.1933 9.4865 9.4865 9.8048 9.8048 9.9422 9.9422 9.9962 9.9962 10.1065 10.1065 10.2057 10.2057 10.2781 10.2781 10.4020 10.4020 10.5273 10.5273 10.6249 10.6249 10.7230 10.7230 10.9426 10.9426 10.9611 10.9611 11.1323 11.1323 11.1895 11.1895 11.2962 11.2962 11.9413 11.9413 12.0008 12.0008 12.1817 12.1817 12.4657 12.4657 13.2007 13.2007 13.3692 13.3692 14.3980 14.3980 14.5893 14.5893 14.7507 14.7507 14.8894 14.8894 15.2194 15.2194 15.5023 15.5023 15.6595 15.6595 15.7294 15.7294 16.0015 16.0015 16.0695 16.0695 16.1069 16.1069 16.4889 16.4889 16.6961 16.6961 16.8997 16.8997 17.0101 17.0101 17.5106 17.5106 17.8989 17.8989 18.2205 18.2205 18.3810 18.3810 18.4525 18.4525 18.7476 18.7476 18.8314 18.8314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3333-0.3242 ( 17239 PWs) bands (ev): -78.3210 -78.3210 -78.3209 -78.3209 -78.3190 -78.3190 -78.3190 -78.3190 -45.2089 -45.2089 -45.2088 -45.2088 -45.2012 -45.2012 -45.2012 -45.2012 -31.7792 -31.7792 -31.7791 -31.7791 -31.7601 -31.7601 -31.7597 -31.7597 -31.7034 -31.7034 -31.7030 -31.7030 -31.6810 -31.6810 -31.6806 -31.6806 -1.8878 -1.8878 -1.8831 -1.8831 -1.8766 -1.8766 -1.8708 -1.8708 -1.8667 -1.8667 -1.8550 -1.8550 -1.8344 -1.8344 -1.8269 -1.8269 -1.7611 -1.7611 -1.7544 -1.7544 -1.7476 -1.7476 -1.7440 -1.7440 -1.7324 -1.7324 -1.7230 -1.7230 -1.7183 -1.7183 -1.7123 -1.7123 -1.7078 -1.7078 -1.7014 -1.7014 -1.6983 -1.6983 -1.6963 -1.6963 -1.6892 -1.6892 -1.6793 -1.6793 -1.6591 -1.6591 -1.6542 -1.6542 -1.0718 -1.0718 -1.0641 -1.0641 -1.0530 -1.0530 -1.0474 -1.0474 -1.0441 -1.0441 -1.0289 -1.0289 -1.0209 -1.0209 -1.0143 -1.0143 -1.0044 -1.0044 -0.9843 -0.9843 -0.9807 -0.9807 -0.9586 -0.9586 -0.9209 -0.9209 -0.9012 -0.9012 -0.8951 -0.8951 -0.8898 -0.8898 -0.8725 -0.8725 -0.8621 -0.8621 -0.8572 -0.8572 -0.8438 -0.8438 -0.8317 -0.8317 -0.8242 -0.8242 -0.8052 -0.8052 -0.7965 -0.7965 -0.7890 -0.7890 -0.7785 -0.7785 -0.7711 -0.7711 -0.7633 -0.7633 -0.7530 -0.7530 -0.7431 -0.7431 -0.7307 -0.7307 -0.7185 -0.7185 -0.7083 -0.7083 -0.6980 -0.6980 -0.6879 -0.6879 -0.6757 -0.6757 4.3117 4.3117 5.0607 5.0607 5.4052 5.4052 5.8305 5.8305 6.4448 6.4448 6.4844 6.4844 6.9338 6.9338 7.4388 7.4388 8.5553 8.5553 8.6122 8.6122 8.7154 8.7154 8.9210 8.9210 9.0247 9.0247 9.3175 9.3175 9.5719 9.5719 9.7471 9.7471 9.8291 9.8291 10.0259 10.0259 10.1859 10.1859 10.2265 10.2265 10.3975 10.3975 10.4403 10.4403 10.6214 10.6214 10.7342 10.7342 10.8135 10.8135 10.8423 10.8423 11.0577 11.0577 11.2009 11.2009 11.6222 11.6222 11.8273 11.8273 11.9722 11.9722 12.2772 12.2772 12.4903 12.4903 12.5273 12.5273 13.4002 13.4002 13.6966 13.6966 13.9752 13.9752 14.3058 14.3058 14.4671 14.4671 14.5604 14.5604 15.0436 15.0436 15.1705 15.1705 15.4508 15.4508 15.6644 15.6644 15.7880 15.7880 15.9124 15.9124 16.1077 16.1077 16.3060 16.3060 16.3278 16.3278 16.6240 16.6240 16.8469 16.8469 16.9289 16.9289 17.3789 17.3789 17.4942 17.4942 17.8829 17.8829 18.2247 18.2247 18.3627 18.3627 18.4936 18.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6612 0.6612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.7057 ev ! total energy = -2583.28258222 Ry Harris-Foulkes estimate = -2583.28258222 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -841.28984156 Ry hartree contribution = 592.22730733 Ry xc contribution = -708.10423707 Ry ewald contribution = -1626.11536991 Ry smearing contrib. (-TS) = -0.00044101 Ry convergence has been achieved in 12 iterations Writing output data file In3Ir.save init_run : 4.86s CPU 4.99s WALL ( 1 calls) electrons : 181.86s CPU 183.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.42s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 158.96s CPU 160.02s WALL ( 12 calls) sum_band : 20.06s CPU 20.25s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.14s WALL ( 13 calls) newd : 2.66s CPU 2.70s WALL ( 13 calls) mix_rho : 0.11s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 200 calls) cegterg : 154.89s CPU 155.90s WALL ( 96 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.32s WALL ( 96 calls) addusdens : 1.06s CPU 1.06s WALL ( 12 calls) Called by *egterg: h_psi : 80.48s CPU 81.33s WALL ( 377 calls) s_psi : 17.64s CPU 17.58s WALL ( 377 calls) g_psi : 0.12s CPU 0.12s WALL ( 273 calls) cdiaghg : 39.48s CPU 39.60s WALL ( 369 calls) cegterg:over : 8.13s CPU 8.16s WALL ( 273 calls) cegterg:upda : 5.64s CPU 5.67s WALL ( 273 calls) cegterg:last : 2.56s CPU 2.57s WALL ( 96 calls) cdiaghg:chol : 2.05s CPU 2.01s WALL ( 369 calls) cdiaghg:inve : 1.65s CPU 1.72s WALL ( 369 calls) cdiaghg:para : 3.27s CPU 3.18s WALL ( 738 calls) Called by h_psi: h_psi:vloc : 59.14s CPU 59.97s WALL ( 377 calls) h_psi:vnl : 21.06s CPU 21.05s WALL ( 377 calls) add_vuspsi : 11.30s CPU 11.28s WALL ( 377 calls) General routines calbec : 13.57s CPU 13.58s WALL ( 473 calls) fft : 0.40s CPU 0.38s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 68.20s CPU 69.05s WALL ( 314528 calls) interpolate : 0.15s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 45.22s CPU 45.69s WALL ( 315015 calls) PWSCF : 3m16.18s CPU 3m19.31s WALL This run was terminated on: 3:19:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=