Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 1:36 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 46 14 2154 1288 213 Max 68 47 15 2156 1315 217 Sum 2347 1677 505 77587 46817 7763 bravais-lattice index = 14 lattice parameter (alat) = 10.1916 a.u. unit-cell volume = 803.6460 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 10.191590 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.271473 celldm(5)= -0.271473 celldm(6)= -0.457054 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.457054 0.889439 0.000000 ) a(3) = ( -0.271473 -0.444719 0.853538 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.513868 0.585797 ) b(2) = ( 0.000000 1.124304 0.585797 ) b(3) = ( 0.000000 0.000000 1.171594 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 1.00) Ir 17.00 192.21700 Ir( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2714728 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4447194 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2714728 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4447194 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2343188), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4686376), wk = 0.0160000 k( 4) = ( 0.0000000 0.2248609 0.1171594), wk = 0.0320000 k( 5) = ( 0.0000000 0.2248609 0.3514782), wk = 0.0320000 k( 6) = ( 0.0000000 0.2248609 0.5857970), wk = 0.0160000 k( 7) = ( 0.0000000 0.4497218 0.2343188), wk = 0.0320000 k( 8) = ( 0.0000000 0.4497218 0.4686376), wk = 0.0320000 k( 9) = ( 0.0000000 0.4497218 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1027736 0.1171594), wk = 0.0320000 k( 11) = ( 0.2000000 0.1027736 0.3514782), wk = 0.0320000 k( 12) = ( 0.2000000 0.1027736 0.5857970), wk = 0.0160000 k( 13) = ( 0.2000000 0.3276345 0.2343188), wk = 0.0320000 k( 14) = ( 0.2000000 0.3276345 0.4686376), wk = 0.0320000 k( 15) = ( 0.2000000 0.3276345 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5524954 0.3514782), wk = 0.0320000 k( 17) = ( 0.2000000 0.5524954 0.5857970), wk = 0.0160000 k( 18) = ( 0.2000000 0.5524954 -0.1171594), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3469481 -0.1171594), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3469481 0.3514782), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3469481 -0.5857970), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1220873 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1220873 0.2343188), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1220873 0.4686376), wk = 0.0320000 k( 25) = ( 0.4000000 0.2055473 0.2343188), wk = 0.0320000 k( 26) = ( 0.4000000 0.2055473 0.4686376), wk = 0.0320000 k( 27) = ( 0.4000000 0.2055473 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4304082 0.3514782), wk = 0.0320000 k( 29) = ( 0.4000000 0.4304082 0.5857970), wk = 0.0160000 k( 30) = ( 0.4000000 0.4304082 -0.1171594), wk = 0.0320000 k( 31) = ( 0.4000000 0.6552691 0.4686376), wk = 0.0320000 k( 32) = ( 0.4000000 0.6552691 0.9372752), wk = 0.0320000 k( 33) = ( 0.4000000 0.6552691 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2441745 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2441745 0.2343188), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2441745 0.4686376), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0193136 0.1171594), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0193136 0.3514782), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0193136 0.5857970), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 77587 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 46817 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 334, 60) NL pseudopotentials 0.34 Mb ( 167, 132) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2155) G-vector shells 0.01 Mb ( 968) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 334, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.24 Mb ( 132, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.99104, renormalised to 50.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 3.0 total cpu time spent up to now is 17.6 secs total energy = -489.88645361 Ry Harris-Foulkes estimate = -490.01885128 Ry estimated scf accuracy < 0.19049287 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 5.3 total cpu time spent up to now is 28.1 secs total energy = -489.62509703 Ry Harris-Foulkes estimate = -490.21947673 Ry estimated scf accuracy < 2.62768328 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 4.4 total cpu time spent up to now is 37.5 secs total energy = -489.96615813 Ry Harris-Foulkes estimate = -489.97932892 Ry estimated scf accuracy < 0.05932881 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.9 total cpu time spent up to now is 42.7 secs total energy = -489.96910467 Ry Harris-Foulkes estimate = -489.97116136 Ry estimated scf accuracy < 0.01050517 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 4.4 total cpu time spent up to now is 50.5 secs total energy = -489.97178458 Ry Harris-Foulkes estimate = -489.97185693 Ry estimated scf accuracy < 0.00022577 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 5.8 total cpu time spent up to now is 59.8 secs total energy = -489.97188790 Ry Harris-Foulkes estimate = -489.97189198 Ry estimated scf accuracy < 0.00001739 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 4.5 total cpu time spent up to now is 68.2 secs total energy = -489.97189300 Ry Harris-Foulkes estimate = -489.97189638 Ry estimated scf accuracy < 0.00001379 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.1 total cpu time spent up to now is 73.5 secs total energy = -489.97189425 Ry Harris-Foulkes estimate = -489.97189475 Ry estimated scf accuracy < 0.00000135 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 4.4 total cpu time spent up to now is 81.6 secs total energy = -489.97189473 Ry Harris-Foulkes estimate = -489.97189481 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.0 secs total energy = -489.97189475 Ry Harris-Foulkes estimate = -489.97189478 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 1.1 total cpu time spent up to now is 91.9 secs total energy = -489.97189475 Ry Harris-Foulkes estimate = -489.97189476 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.8 total cpu time spent up to now is 98.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5865 PWs) bands (ev): -79.3328 -79.3328 -79.3189 -79.3189 -46.2082 -46.2082 -46.1663 -46.1663 -32.8191 -32.8191 -32.6857 -32.6857 -32.6503 -32.6503 -32.5808 -32.5808 5.0788 5.0788 7.5205 7.5205 7.7579 7.7579 8.0773 8.0773 8.2582 8.2582 8.8228 8.8228 9.4036 9.4036 9.9235 9.9235 9.9772 9.9772 10.5881 10.5881 11.0777 11.0777 11.3831 11.3831 11.7002 11.7002 11.7526 11.7526 12.0627 12.0627 12.4028 12.4028 12.4630 12.4630 12.8283 12.8283 12.8594 12.8594 12.9767 12.9767 13.2562 13.2562 13.9527 13.9527 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 0.9065 0.9065 0.1042 0.1042 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 0.2343 ( 5827 PWs) bands (ev): -79.3327 -79.3327 -79.3189 -79.3189 -46.2084 -46.2084 -46.1662 -46.1662 -32.8200 -32.8200 -32.6865 -32.6865 -32.6508 -32.6508 -32.5812 -32.5812 5.3942 5.3942 7.5138 7.5138 7.8402 7.8402 8.1607 8.1607 8.3834 8.3834 8.6877 8.6877 9.3422 9.3422 9.4746 9.4746 9.9098 9.9098 10.6667 10.6667 11.0529 11.0529 11.3506 11.3506 11.5517 11.5517 11.7452 11.7452 12.0328 12.0328 12.1860 12.1860 12.4659 12.4659 12.6518 12.6518 12.7352 12.7352 13.1292 13.1292 13.3362 13.3362 14.0275 14.0275 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 0.0859 0.0859 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 0.4686 ( 5825 PWs) bands (ev): -79.3326 -79.3326 -79.3188 -79.3188 -46.2088 -46.2088 -46.1665 -46.1665 -32.8213 -32.8213 -32.6879 -32.6879 -32.6517 -32.6517 -32.5819 -32.5819 6.0264 6.0264 7.5767 7.5767 7.9166 7.9166 8.3902 8.3902 8.5799 8.5799 8.6199 8.6199 8.9429 8.9429 9.3396 9.3396 9.6937 9.6937 9.9114 9.9114 10.8988 10.8988 11.1815 11.1815 11.4771 11.4771 11.6024 11.6024 11.9482 11.9482 12.1627 12.1627 12.5552 12.5552 12.6161 12.6161 12.8415 12.8415 13.0432 13.0432 13.3115 13.3115 14.2162 14.2162 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2249 0.1172 ( 5832 PWs) bands (ev): -79.3314 -79.3314 -79.3202 -79.3202 -46.2043 -46.2043 -46.1703 -46.1703 -32.7975 -32.7975 -32.6830 -32.6830 -32.6543 -32.6543 -32.6047 -32.6047 5.5382 5.5382 7.7599 7.7599 7.9398 7.9398 8.2486 8.2486 8.4214 8.4214 8.6857 8.6857 9.2921 9.2921 9.4572 9.4572 10.0704 10.0704 10.3742 10.3742 10.8380 10.8380 11.0539 11.0539 11.4554 11.4554 11.7041 11.7041 11.8506 11.8506 12.0521 12.0521 12.1577 12.1577 12.2601 12.2601 13.0391 13.0391 13.3437 13.3437 13.4524 13.4524 13.9582 13.9582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2249 0.3515 ( 5831 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2047 -46.2047 -46.1704 -46.1704 -32.7987 -32.7987 -32.6841 -32.6841 -32.6550 -32.6550 -32.6052 -32.6052 6.0756 6.0756 7.7573 7.7573 8.0379 8.0379 8.2799 8.2799 8.5338 8.5338 8.7107 8.7107 9.1564 9.1564 9.2768 9.2768 9.7793 9.7793 10.1334 10.1334 10.6441 10.6441 10.9501 10.9501 11.1548 11.1548 11.4356 11.4356 11.8028 11.8028 12.0981 12.0981 12.3686 12.3686 12.7157 12.7157 12.9438 12.9438 13.1052 13.1052 13.4371 13.4371 13.9198 13.9198 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2249 0.5858 ( 5843 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2049 -46.2049 -46.1706 -46.1706 -32.7995 -32.7995 -32.6849 -32.6849 -32.6555 -32.6555 -32.6055 -32.6055 6.5049 6.5049 7.7658 7.7658 8.1117 8.1117 8.3063 8.3063 8.6310 8.6310 8.6989 8.6989 9.0150 9.0150 9.2101 9.2101 9.5620 9.5620 9.9821 9.9821 10.5825 10.5825 10.7545 10.7545 10.8809 10.8809 11.3311 11.3311 12.0712 12.0712 12.1826 12.1826 12.3217 12.3217 12.5214 12.5214 12.7694 12.7694 13.2471 13.2471 13.5013 13.5013 14.3936 14.3936 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 0.9997 0.9997 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4497 0.2343 ( 5856 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1941 -46.1941 -46.1811 -46.1811 -32.7399 -32.7399 -32.6755 -32.6755 -32.6662 -32.6662 -32.6643 -32.6643 6.7454 6.7454 7.8973 7.8973 8.3748 8.3748 8.5620 8.5620 8.7383 8.7383 8.8004 8.8004 9.0620 9.0620 9.3690 9.3690 9.5031 9.5031 9.6104 9.6104 9.9263 9.9263 10.1051 10.1051 10.8072 10.8072 11.2576 11.2576 11.8722 11.8722 12.1704 12.1704 12.3509 12.3509 12.5062 12.5062 12.9388 12.9388 13.4238 13.4238 13.7220 13.7220 14.0459 14.0459 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 0.9977 0.9977 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4497 0.4686 ( 5834 PWs) bands (ev): -79.3278 -79.3278 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7406 -32.7406 -32.6760 -32.6760 -32.6662 -32.6662 -32.6644 -32.6644 7.2873 7.2873 7.6697 7.6697 8.3561 8.3561 8.5790 8.5790 8.6701 8.6701 8.8436 8.8436 9.0436 9.0436 9.2500 9.2500 9.5058 9.5058 9.6836 9.6836 9.8432 9.8432 10.0647 10.0647 10.6760 10.6760 11.0002 11.0002 11.8636 11.8636 12.2118 12.2118 12.3522 12.3522 12.5002 12.5002 13.0853 13.0853 13.4384 13.4384 13.7778 13.7778 13.9901 13.9902 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 0.9975 0.9975 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4497-0.0000 ( 5843 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1940 -46.1940 -46.1810 -46.1810 -32.7395 -32.7395 -32.6752 -32.6752 -32.6662 -32.6662 -32.6641 -32.6641 6.4863 6.4863 8.0732 8.0732 8.3059 8.3059 8.5019 8.5019 8.6374 8.6374 8.8866 8.8866 9.1422 9.1422 9.1934 9.1934 9.6952 9.6952 9.8643 9.8643 10.0184 10.0184 10.2598 10.2598 10.5823 10.5823 11.5152 11.5152 11.5621 11.5621 11.9213 11.9213 12.2910 12.2910 12.4444 12.4444 13.2526 13.2526 13.4955 13.4955 13.7508 13.7508 14.0277 14.0277 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 0.3133 0.3133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1028 0.1172 ( 5832 PWs) bands (ev): -79.3314 -79.3314 -79.3202 -79.3202 -46.2043 -46.2043 -46.1703 -46.1703 -32.7975 -32.7975 -32.6830 -32.6830 -32.6543 -32.6543 -32.6047 -32.6047 5.5382 5.5382 7.7599 7.7599 7.9398 7.9398 8.2486 8.2486 8.4214 8.4214 8.6857 8.6857 9.2921 9.2921 9.4572 9.4572 10.0704 10.0704 10.3742 10.3742 10.8380 10.8380 11.0539 11.0539 11.4554 11.4554 11.7041 11.7041 11.8506 11.8506 12.0521 12.0521 12.1577 12.1577 12.2601 12.2601 13.0391 13.0391 13.3437 13.3437 13.4524 13.4524 13.9582 13.9582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1028 0.3515 ( 5831 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2047 -46.2047 -46.1704 -46.1704 -32.7987 -32.7987 -32.6841 -32.6841 -32.6550 -32.6550 -32.6052 -32.6052 6.0756 6.0756 7.7573 7.7573 8.0379 8.0379 8.2799 8.2799 8.5338 8.5338 8.7107 8.7107 9.1564 9.1564 9.2768 9.2768 9.7793 9.7793 10.1334 10.1334 10.6441 10.6441 10.9501 10.9501 11.1548 11.1548 11.4356 11.4356 11.8028 11.8028 12.0981 12.0981 12.3686 12.3686 12.7157 12.7157 12.9438 12.9438 13.1052 13.1052 13.4371 13.4371 13.9198 13.9198 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1028 0.5858 ( 5843 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2049 -46.2049 -46.1706 -46.1706 -32.7995 -32.7995 -32.6849 -32.6849 -32.6555 -32.6555 -32.6055 -32.6055 6.5049 6.5049 7.7658 7.7658 8.1117 8.1117 8.3063 8.3063 8.6310 8.6310 8.6989 8.6989 9.0150 9.0150 9.2101 9.2101 9.5620 9.5620 9.9821 9.9821 10.5825 10.5825 10.7545 10.7545 10.8809 10.8809 11.3311 11.3311 12.0712 12.0712 12.1826 12.1826 12.3217 12.3217 12.5214 12.5214 12.7694 12.7694 13.2471 13.2471 13.5013 13.5013 14.3936 14.3936 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 0.9997 0.9997 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3276 0.2343 ( 5843 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1940 -46.1940 -46.1810 -46.1810 -32.7395 -32.7395 -32.6752 -32.6752 -32.6662 -32.6662 -32.6641 -32.6641 6.4863 6.4863 8.0732 8.0732 8.3059 8.3059 8.5019 8.5019 8.6374 8.6374 8.8866 8.8866 9.1422 9.1422 9.1934 9.1934 9.6952 9.6952 9.8643 9.8643 10.0184 10.0184 10.2598 10.2598 10.5823 10.5823 11.5152 11.5152 11.5621 11.5621 11.9213 11.9213 12.2910 12.2910 12.4444 12.4444 13.2526 13.2526 13.4955 13.4955 13.7508 13.7508 14.0276 14.0276 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 0.3130 0.3130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3276 0.4686 ( 5844 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7402 -32.7402 -32.6756 -32.6756 -32.6662 -32.6662 -32.6644 -32.6644 7.0599 7.0599 7.8358 7.8358 8.2255 8.2255 8.5011 8.5011 8.6731 8.6731 8.8442 8.8442 9.0678 9.0678 9.3096 9.3096 9.6922 9.6922 9.7735 9.7735 9.8834 9.8834 10.1479 10.1479 10.4413 10.4413 10.7941 10.7941 12.1581 12.1581 12.2260 12.2260 12.5029 12.5029 12.7674 12.7674 12.9397 12.9397 13.1816 13.1816 13.6468 13.6468 13.8836 13.8836 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3276-0.0000 ( 5829 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1939 -46.1939 -46.1809 -46.1809 -32.7391 -32.7391 -32.6750 -32.6750 -32.6663 -32.6663 -32.6637 -32.6637 6.2125 6.2125 8.2529 8.2529 8.3142 8.3142 8.4817 8.4817 8.6281 8.6281 8.7328 8.7328 9.1695 9.1695 9.2429 9.2429 9.7735 9.7735 10.0440 10.0440 10.1021 10.1021 10.5249 10.5249 10.9102 10.9102 11.1294 11.1294 11.2733 11.2733 11.8820 11.8820 12.1786 12.1786 12.2484 12.2484 13.4673 13.4673 13.7665 13.7665 13.7748 13.7748 14.0028 14.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5525 0.3515 ( 5834 PWs) bands (ev): -79.3278 -79.3278 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7406 -32.7406 -32.6760 -32.6760 -32.6661 -32.6661 -32.6644 -32.6644 7.2873 7.2873 7.6697 7.6697 8.3561 8.3561 8.5790 8.5790 8.6701 8.6701 8.8436 8.8436 9.0436 9.0436 9.2500 9.2500 9.5058 9.5058 9.6836 9.6836 9.8432 9.8432 10.0647 10.0647 10.6760 10.6760 11.0001 11.0001 11.8636 11.8636 12.2118 12.2118 12.3522 12.3522 12.5001 12.5001 13.0853 13.0853 13.4384 13.4384 13.7778 13.7778 13.9901 13.9901 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 0.9975 0.9975 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5525 0.5858 ( 5844 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7402 -32.7402 -32.6756 -32.6756 -32.6662 -32.6662 -32.6644 -32.6644 7.0598 7.0598 7.8358 7.8358 8.2255 8.2255 8.5011 8.5011 8.6731 8.6731 8.8442 8.8442 9.0678 9.0678 9.3096 9.3096 9.6922 9.6922 9.7735 9.7735 9.8834 9.8834 10.1479 10.1479 10.4413 10.4413 10.7942 10.7942 12.1581 12.1581 12.2260 12.2260 12.5029 12.5029 12.7674 12.7674 12.9397 12.9397 13.1816 13.1816 13.6468 13.6468 13.8836 13.8836 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5525-0.1172 ( 5828 PWs) bands (ev): -79.3278 -79.3278 -79.3236 -79.3236 -46.1944 -46.1944 -46.1811 -46.1811 -32.7412 -32.7412 -32.6767 -32.6767 -32.6662 -32.6662 -32.6643 -32.6643 7.4551 7.4551 7.7788 7.7788 8.2658 8.2658 8.5340 8.5340 8.8204 8.8204 8.9222 8.9222 9.0085 9.0085 9.1540 9.1540 9.4619 9.4619 9.7838 9.7838 9.9014 9.9014 10.0417 10.0417 10.6748 10.6748 10.9192 10.9192 11.6333 11.6333 11.6805 11.6805 12.3155 12.3155 12.5952 12.5952 12.9176 12.9176 13.7752 13.7752 14.0749 14.0749 14.3225 14.3225 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469-0.1172 ( 5831 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2047 -46.2047 -46.1704 -46.1704 -32.7987 -32.7987 -32.6841 -32.6841 -32.6550 -32.6550 -32.6052 -32.6052 6.0756 6.0756 7.7573 7.7573 8.0379 8.0379 8.2799 8.2799 8.5338 8.5338 8.7107 8.7107 9.1564 9.1564 9.2768 9.2768 9.7793 9.7793 10.1334 10.1334 10.6441 10.6441 10.9501 10.9501 11.1548 11.1548 11.4355 11.4355 11.8028 11.8028 12.0981 12.0981 12.3685 12.3685 12.7157 12.7157 12.9439 12.9439 13.1052 13.1052 13.4371 13.4371 13.9198 13.9198 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469 0.3515 ( 5837 PWs) bands (ev): -79.3312 -79.3312 -79.3201 -79.3201 -46.2050 -46.2050 -46.1707 -46.1707 -32.7999 -32.7999 -32.6853 -32.6853 -32.6557 -32.6557 -32.6058 -32.6058 6.5078 6.5078 7.9402 7.9402 8.1323 8.1323 8.3477 8.3477 8.5586 8.5586 8.7454 8.7454 8.9875 8.9875 9.2402 9.2402 9.6528 9.6528 10.1432 10.1432 10.3930 10.3930 10.6369 10.6369 11.0233 11.0233 11.2528 11.2528 11.8265 11.8265 11.9372 11.9372 12.3625 12.3625 12.6004 12.6004 12.8446 12.8446 13.2050 13.2050 13.9044 13.9044 14.0938 14.0938 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469-0.5858 ( 5834 PWs) bands (ev): -79.3312 -79.3312 -79.3201 -79.3201 -46.2052 -46.2052 -46.1707 -46.1707 -32.8006 -32.8006 -32.6860 -32.6860 -32.6562 -32.6562 -32.6061 -32.6061 6.8339 6.8339 7.9338 7.9338 8.2036 8.2036 8.4342 8.4342 8.7027 8.7027 8.7336 8.7336 9.0964 9.0964 9.2413 9.2413 9.5698 9.5698 9.8464 9.8464 10.0224 10.0224 10.5772 10.5772 10.9392 10.9392 11.2958 11.2958 11.5778 11.5778 12.0416 12.0416 12.2273 12.2273 12.3249 12.3249 13.0069 13.0069 13.5031 13.5031 14.2392 14.2392 14.4907 14.4908 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1221 0.0000 ( 5827 PWs) bands (ev): -79.3327 -79.3327 -79.3189 -79.3189 -46.2084 -46.2084 -46.1662 -46.1662 -32.8200 -32.8200 -32.6865 -32.6865 -32.6508 -32.6508 -32.5812 -32.5812 5.3942 5.3942 7.5138 7.5138 7.8402 7.8402 8.1607 8.1607 8.3834 8.3834 8.6877 8.6877 9.3422 9.3422 9.4746 9.4746 9.9098 9.9098 10.6667 10.6667 11.0529 11.0529 11.3506 11.3506 11.5516 11.5516 11.7452 11.7452 12.0328 12.0328 12.1860 12.1860 12.4659 12.4659 12.6518 12.6518 12.7352 12.7352 13.1292 13.1292 13.3362 13.3362 14.0275 14.0275 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 0.0857 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1221 0.2343 ( 5849 PWs) bands (ev): -79.3327 -79.3327 -79.3189 -79.3189 -46.2087 -46.2087 -46.1664 -46.1664 -32.8208 -32.8208 -32.6873 -32.6873 -32.6514 -32.6514 -32.5817 -32.5817 5.6784 5.6784 7.6530 7.6530 7.8583 7.8583 8.1709 8.1709 8.4852 8.4852 8.6426 8.6426 9.2113 9.2113 9.2926 9.2926 9.8307 9.8307 10.7105 10.7105 11.1657 11.1657 11.2214 11.2214 11.4744 11.4744 11.5763 11.5763 11.6962 11.6962 12.1503 12.1503 12.4784 12.4784 12.7080 12.7080 12.7594 12.7594 13.0846 13.0846 13.1762 13.1762 14.2177 14.2177 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 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1221 0.4686 ( 5830 PWs) bands (ev): -79.3325 -79.3325 -79.3188 -79.3188 -46.2090 -46.2090 -46.1666 -46.1666 -32.8222 -32.8222 -32.6887 -32.6887 -32.6523 -32.6523 -32.5824 -32.5824 6.2251 6.2251 7.7244 7.7244 8.0990 8.0990 8.2703 8.2703 8.5561 8.5561 8.8014 8.8014 8.9548 8.9548 9.2411 9.2411 9.7656 9.7656 9.8073 9.8073 10.8156 10.8156 11.0158 11.0158 11.2925 11.2925 11.5498 11.5498 11.9202 11.9202 11.9723 11.9723 12.3158 12.3158 12.5695 12.5695 12.8992 12.8992 13.0320 13.0320 13.6737 13.6737 14.4028 14.4028 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2055 0.2343 ( 5856 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1941 -46.1941 -46.1811 -46.1811 -32.7399 -32.7399 -32.6755 -32.6755 -32.6662 -32.6662 -32.6643 -32.6643 6.7454 6.7454 7.8973 7.8973 8.3748 8.3748 8.5620 8.5620 8.7383 8.7383 8.8004 8.8004 9.0620 9.0620 9.3690 9.3690 9.5031 9.5031 9.6104 9.6104 9.9263 9.9263 10.1051 10.1051 10.8072 10.8072 11.2576 11.2576 11.8722 11.8722 12.1704 12.1704 12.3509 12.3509 12.5062 12.5062 12.9388 12.9388 13.4238 13.4238 13.7220 13.7220 14.0459 14.0459 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 0.9977 0.9977 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2055 0.4686 ( 5834 PWs) bands (ev): -79.3278 -79.3278 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7406 -32.7406 -32.6760 -32.6760 -32.6662 -32.6662 -32.6644 -32.6644 7.2873 7.2873 7.6697 7.6697 8.3561 8.3561 8.5790 8.5790 8.6701 8.6701 8.8436 8.8436 9.0436 9.0436 9.2500 9.2500 9.5058 9.5058 9.6836 9.6836 9.8432 9.8432 10.0647 10.0647 10.6760 10.6760 11.0002 11.0002 11.8636 11.8636 12.2118 12.2118 12.3521 12.3521 12.5002 12.5002 13.0853 13.0853 13.4384 13.4384 13.7778 13.7778 13.9901 13.9901 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 0.9975 0.9975 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2055-0.0000 ( 5843 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1940 -46.1940 -46.1810 -46.1810 -32.7395 -32.7395 -32.6752 -32.6752 -32.6662 -32.6662 -32.6641 -32.6641 6.4863 6.4863 8.0732 8.0732 8.3059 8.3059 8.5019 8.5019 8.6374 8.6374 8.8866 8.8866 9.1422 9.1422 9.1934 9.1934 9.6952 9.6952 9.8643 9.8643 10.0184 10.0184 10.2598 10.2598 10.5823 10.5823 11.5152 11.5152 11.5621 11.5621 11.9213 11.9213 12.2910 12.2910 12.4444 12.4444 13.2526 13.2526 13.4955 13.4955 13.7508 13.7508 14.0276 14.0276 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 0.3133 0.3133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4304 0.3515 ( 5834 PWs) bands (ev): -79.3278 -79.3278 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7406 -32.7406 -32.6760 -32.6760 -32.6661 -32.6661 -32.6644 -32.6644 7.2873 7.2873 7.6697 7.6697 8.3561 8.3561 8.5790 8.5790 8.6701 8.6701 8.8436 8.8436 9.0436 9.0436 9.2500 9.2500 9.5058 9.5058 9.6836 9.6836 9.8432 9.8432 10.0647 10.0647 10.6760 10.6760 11.0001 11.0001 11.8636 11.8636 12.2118 12.2118 12.3522 12.3522 12.5001 12.5001 13.0853 13.0853 13.4384 13.4384 13.7778 13.7778 13.9901 13.9901 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 0.9975 0.9975 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4304 0.5858 ( 5844 PWs) bands (ev): -79.3279 -79.3279 -79.3236 -79.3236 -46.1942 -46.1942 -46.1811 -46.1811 -32.7402 -32.7402 -32.6756 -32.6756 -32.6662 -32.6662 -32.6644 -32.6644 7.0598 7.0598 7.8358 7.8358 8.2255 8.2255 8.5011 8.5011 8.6731 8.6731 8.8442 8.8442 9.0678 9.0678 9.3096 9.3096 9.6922 9.6922 9.7735 9.7735 9.8834 9.8834 10.1479 10.1479 10.4413 10.4413 10.7942 10.7942 12.1581 12.1581 12.2260 12.2260 12.5029 12.5029 12.7674 12.7674 12.9397 12.9397 13.1816 13.1816 13.6468 13.6468 13.8836 13.8836 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4304-0.1172 ( 5828 PWs) bands (ev): -79.3278 -79.3278 -79.3236 -79.3236 -46.1944 -46.1944 -46.1811 -46.1811 -32.7412 -32.7412 -32.6767 -32.6767 -32.6662 -32.6662 -32.6643 -32.6643 7.4551 7.4551 7.7788 7.7788 8.2658 8.2658 8.5340 8.5340 8.8204 8.8204 8.9222 8.9222 9.0085 9.0085 9.1540 9.1540 9.4619 9.4619 9.7838 9.7838 9.9014 9.9014 10.0417 10.0417 10.6748 10.6748 10.9192 10.9192 11.6333 11.6333 11.6805 11.6805 12.3155 12.3155 12.5952 12.5952 12.9176 12.9176 13.7752 13.7752 14.0749 14.0749 14.3225 14.3225 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6553 0.4686 ( 5843 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2049 -46.2049 -46.1706 -46.1706 -32.7995 -32.7995 -32.6849 -32.6849 -32.6555 -32.6555 -32.6055 -32.6055 6.5049 6.5049 7.7658 7.7658 8.1117 8.1117 8.3063 8.3063 8.6310 8.6310 8.6989 8.6989 9.0150 9.0150 9.2101 9.2101 9.5620 9.5620 9.9821 9.9821 10.5825 10.5825 10.7545 10.7545 10.8809 10.8809 11.3311 11.3311 12.0712 12.0712 12.1826 12.1826 12.3217 12.3217 12.5214 12.5214 12.7694 12.7694 13.2472 13.2472 13.5013 13.5013 14.3935 14.3936 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 0.9997 0.9997 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6553 0.9373 ( 5834 PWs) bands (ev): -79.3312 -79.3312 -79.3201 -79.3201 -46.2052 -46.2052 -46.1707 -46.1707 -32.8006 -32.8006 -32.6860 -32.6860 -32.6562 -32.6562 -32.6061 -32.6061 6.8339 6.8339 7.9338 7.9338 8.2036 8.2036 8.4342 8.4342 8.7027 8.7027 8.7336 8.7336 9.0964 9.0964 9.2412 9.2412 9.5698 9.5698 9.8463 9.8463 10.0224 10.0224 10.5772 10.5772 10.9392 10.9392 11.2959 11.2959 11.5777 11.5777 12.0416 12.0416 12.2273 12.2273 12.3249 12.3249 13.0068 13.0068 13.5031 13.5031 14.2391 14.2391 14.4904 14.4905 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6553-0.0000 ( 5844 PWs) bands (ev): -79.3311 -79.3311 -79.3201 -79.3201 -46.2054 -46.2054 -46.1709 -46.1709 -32.8014 -32.8014 -32.6867 -32.6867 -32.6566 -32.6566 -32.6065 -32.6065 7.0911 7.0911 8.1057 8.1057 8.1102 8.1102 8.4046 8.4046 8.6056 8.6056 9.0386 9.0386 9.1415 9.1415 9.4717 9.4717 9.6946 9.6946 9.8192 9.8192 9.9296 9.9296 10.0520 10.0520 10.6549 10.6549 10.9114 10.9114 11.6516 11.6516 12.1272 12.1272 12.2669 12.2669 12.4969 12.4969 12.5806 12.5806 14.2355 14.2355 14.4356 14.4356 14.5607 14.5607 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 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2442 0.0000 ( 5825 PWs) bands (ev): -79.3326 -79.3326 -79.3188 -79.3188 -46.2088 -46.2088 -46.1665 -46.1665 -32.8213 -32.8213 -32.6879 -32.6879 -32.6517 -32.6517 -32.5819 -32.5819 6.0264 6.0264 7.5767 7.5767 7.9166 7.9166 8.3902 8.3902 8.5799 8.5799 8.6199 8.6199 8.9429 8.9429 9.3396 9.3396 9.6937 9.6937 9.9114 9.9114 10.8988 10.8988 11.1815 11.1815 11.4771 11.4771 11.6024 11.6024 11.9482 11.9482 12.1627 12.1627 12.5552 12.5552 12.6161 12.6161 12.8415 12.8415 13.0432 13.0432 13.3115 13.3115 14.2161 14.2162 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2442 0.2343 ( 5830 PWs) bands (ev): -79.3325 -79.3325 -79.3188 -79.3188 -46.2090 -46.2090 -46.1666 -46.1666 -32.8222 -32.8222 -32.6887 -32.6887 -32.6523 -32.6523 -32.5824 -32.5824 6.2251 6.2251 7.7244 7.7244 8.0990 8.0990 8.2703 8.2703 8.5561 8.5561 8.8014 8.8014 8.9548 8.9548 9.2411 9.2411 9.7656 9.7656 9.8073 9.8073 10.8156 10.8156 11.0158 11.0158 11.2925 11.2925 11.5498 11.5498 11.9202 11.9202 11.9723 11.9723 12.3158 12.3158 12.5695 12.5695 12.8992 12.8992 13.0321 13.0321 13.6737 13.6737 14.4028 14.4028 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2442 0.4686 ( 5848 PWs) bands (ev): -79.3324 -79.3324 -79.3188 -79.3188 -46.2096 -46.2096 -46.1668 -46.1668 -32.8236 -32.8236 -32.6900 -32.6900 -32.6533 -32.6533 -32.5831 -32.5831 6.5973 6.5973 7.9232 7.9232 8.1174 8.1174 8.2695 8.2695 8.9178 8.9178 9.0187 9.0187 9.1844 9.1844 9.2301 9.2301 9.6341 9.6341 9.8131 9.8131 10.1871 10.1871 10.2687 10.2687 11.0069 11.0069 11.2607 11.2607 11.9218 11.9218 12.1302 12.1302 12.3416 12.3416 12.5411 12.5411 12.6554 12.6554 13.7594 13.7594 14.1504 14.1504 14.4282 14.4282 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 0.9989 0.9989 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0193 0.1172 ( 5831 PWs) bands (ev): -79.3313 -79.3313 -79.3202 -79.3202 -46.2047 -46.2047 -46.1704 -46.1704 -32.7987 -32.7987 -32.6841 -32.6841 -32.6550 -32.6550 -32.6052 -32.6052 6.0756 6.0756 7.7573 7.7573 8.0379 8.0379 8.2799 8.2799 8.5338 8.5338 8.7107 8.7107 9.1564 9.1564 9.2768 9.2768 9.7793 9.7793 10.1334 10.1334 10.6441 10.6441 10.9501 10.9501 11.1548 11.1548 11.4355 11.4355 11.8028 11.8028 12.0981 12.0981 12.3685 12.3685 12.7157 12.7157 12.9439 12.9439 13.1052 13.1052 13.4371 13.4371 13.9198 13.9198 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0193 0.3515 ( 5837 PWs) bands (ev): -79.3312 -79.3312 -79.3201 -79.3201 -46.2050 -46.2050 -46.1707 -46.1707 -32.7999 -32.7999 -32.6853 -32.6853 -32.6557 -32.6557 -32.6058 -32.6058 6.5078 6.5078 7.9402 7.9402 8.1323 8.1323 8.3477 8.3477 8.5586 8.5586 8.7454 8.7454 8.9875 8.9875 9.2402 9.2402 9.6528 9.6528 10.1432 10.1432 10.3930 10.3930 10.6369 10.6369 11.0233 11.0233 11.2528 11.2528 11.8265 11.8265 11.9372 11.9372 12.3625 12.3625 12.6004 12.6004 12.8446 12.8446 13.2050 13.2050 13.9044 13.9044 14.0938 14.0938 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0193 0.5858 ( 5834 PWs) bands (ev): -79.3312 -79.3312 -79.3201 -79.3201 -46.2052 -46.2052 -46.1707 -46.1707 -32.8006 -32.8006 -32.6860 -32.6860 -32.6562 -32.6562 -32.6061 -32.6061 6.8339 6.8339 7.9338 7.9338 8.2036 8.2036 8.4342 8.4342 8.7027 8.7027 8.7336 8.7336 9.0964 9.0964 9.2412 9.2412 9.5698 9.5698 9.8464 9.8464 10.0224 10.0224 10.5772 10.5772 10.9392 10.9392 11.2958 11.2958 11.5778 11.5778 12.0416 12.0416 12.2273 12.2273 12.3249 12.3249 13.0069 13.0069 13.5031 13.5031 14.2392 14.2392 14.4906 14.4907 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4337 ev ! total energy = -489.97189475 Ry Harris-Foulkes estimate = -489.97189476 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.44816734 Ry hartree contribution = 148.05060763 Ry xc contribution = -102.47707536 Ry ewald contribution = -282.09709278 Ry smearing contrib. (-TS) = -0.00016690 Ry convergence has been achieved in 12 iterations Writing output data file Zr2Ir.save init_run : 3.48s CPU 3.58s WALL ( 1 calls) electrons : 92.72s CPU 93.94s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 3.29s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 80.42s CPU 81.51s WALL ( 13 calls) sum_band : 11.62s CPU 11.72s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.56s CPU 0.58s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 1053 calls) cegterg : 77.86s CPU 78.74s WALL ( 507 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.19s WALL ( 507 calls) addusdens : 0.40s CPU 0.40s WALL ( 13 calls) Called by *egterg: h_psi : 54.32s CPU 55.12s WALL ( 2293 calls) s_psi : 1.77s CPU 1.78s WALL ( 2293 calls) g_psi : 0.11s CPU 0.11s WALL ( 1747 calls) cdiaghg : 16.91s CPU 16.89s WALL ( 2215 calls) cegterg:over : 2.56s CPU 2.46s WALL ( 1747 calls) cegterg:upda : 2.20s CPU 2.33s WALL ( 1747 calls) cegterg:last : 0.66s CPU 0.67s WALL ( 507 calls) cdiaghg:chol : 1.00s CPU 0.99s WALL ( 2215 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 2215 calls) cdiaghg:para : 1.03s CPU 1.07s WALL ( 4430 calls) Called by h_psi: h_psi:vloc : 49.10s CPU 49.85s WALL ( 2293 calls) h_psi:vnl : 5.09s CPU 5.09s WALL ( 2293 calls) add_vuspsi : 2.55s CPU 2.49s WALL ( 2293 calls) General routines calbec : 3.28s CPU 3.38s WALL ( 2800 calls) fft : 0.11s CPU 0.13s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 54.57s CPU 55.38s WALL ( 409448 calls) interpolate : 0.06s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 18.86s CPU 18.98s WALL ( 409949 calls) PWSCF : 1m39.62s CPU 1m42.27s WALL This run was terminated on: 20: 3:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=