Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10: 2 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 44 13 2597 1204 202 Max 74 45 14 2601 1234 204 Sum 2653 1589 491 93569 43865 7301 bravais-lattice index = 14 lattice parameter (alat) = 10.1682 a.u. unit-cell volume = 798.0575 (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 = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.168239 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.271267 celldm(5)= -0.271267 celldm(6)= -0.457465 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.457465 0.889227 0.000000 ) a(3) = ( -0.271267 -0.444614 0.853658 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.514453 0.585714 ) b(2) = ( 0.000000 1.124572 0.585714 ) b(3) = ( 0.000000 0.000000 1.171429 ) 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c 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 1233 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) Rh 17.00 102.90550 Rh( 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 =( 0.2712673 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4446137 ) ( 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 =( 0.2712673 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4446137 ) ( 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 0.2342857), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4685715), wk = 0.0160000 k( 4) = ( 0.0000000 0.2249143 0.1171429), wk = 0.0320000 k( 5) = ( 0.0000000 0.2249143 0.3514286), wk = 0.0320000 k( 6) = ( 0.0000000 0.2249143 0.5857144), wk = 0.0160000 k( 7) = ( 0.0000000 0.4498287 0.2342857), wk = 0.0320000 k( 8) = ( 0.0000000 0.4498287 0.4685715), wk = 0.0320000 k( 9) = ( 0.0000000 0.4498287 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1028905 0.1171429), wk = 0.0320000 k( 11) = ( 0.2000000 0.1028905 0.3514286), wk = 0.0320000 k( 12) = ( 0.2000000 0.1028905 0.5857144), wk = 0.0160000 k( 13) = ( 0.2000000 0.3278049 0.2342857), wk = 0.0320000 k( 14) = ( 0.2000000 0.3278049 0.4685715), wk = 0.0320000 k( 15) = ( 0.2000000 0.3278049 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5527192 0.3514286), wk = 0.0320000 k( 17) = ( 0.2000000 0.5527192 0.5857144), wk = 0.0160000 k( 18) = ( 0.2000000 0.5527192 -0.1171429), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3469382 -0.1171429), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3469382 0.3514286), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3469382 -0.5857144), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1220238 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1220238 0.2342857), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1220238 0.4685715), wk = 0.0320000 k( 25) = ( 0.4000000 0.2057810 0.2342857), wk = 0.0320000 k( 26) = ( 0.4000000 0.2057810 0.4685715), wk = 0.0320000 k( 27) = ( 0.4000000 0.2057810 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4306954 0.3514286), wk = 0.0320000 k( 29) = ( 0.4000000 0.4306954 0.5857144), wk = 0.0160000 k( 30) = ( 0.4000000 0.4306954 -0.1171429), wk = 0.0320000 k( 31) = ( 0.4000000 0.6556097 0.4685715), wk = 0.0320000 k( 32) = ( 0.4000000 0.6556097 0.9371430), wk = 0.0320000 k( 33) = ( 0.4000000 0.6556097 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2440476 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2440476 0.2342857), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2440476 0.4685715), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0191333 0.1171429), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0191333 0.3514286), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0191333 0.5857144), 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: 93569 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 43865 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 328, 60) NL pseudopotentials 0.33 Mb ( 164, 132) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2600) G-vector shells 0.01 Mb ( 1180) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 328, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.24 Mb ( 132, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 49.99036, renormalised to 50.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 10.6 secs total energy = -491.43885778 Ry Harris-Foulkes estimate = -492.55669698 Ry estimated scf accuracy < 1.32014126 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 5.9 total cpu time spent up to now is 20.8 secs total energy = -488.62405531 Ry Harris-Foulkes estimate = -496.42641875 Ry estimated scf accuracy < 41.25604450 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 5.7 total cpu time spent up to now is 30.6 secs total energy = -492.36654992 Ry Harris-Foulkes estimate = -492.38401533 Ry estimated scf accuracy < 0.13549411 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 35.8 secs total energy = -492.35832485 Ry Harris-Foulkes estimate = -492.37740727 Ry estimated scf accuracy < 0.09311971 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.5 total cpu time spent up to now is 40.4 secs total energy = -492.35990228 Ry Harris-Foulkes estimate = -492.36471253 Ry estimated scf accuracy < 0.01826383 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 4.7 total cpu time spent up to now is 48.4 secs total energy = -492.36660586 Ry Harris-Foulkes estimate = -492.36702955 Ry estimated scf accuracy < 0.00333856 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 2.8 total cpu time spent up to now is 53.5 secs total energy = -492.36658550 Ry Harris-Foulkes estimate = -492.36682175 Ry estimated scf accuracy < 0.00180838 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.0 secs total energy = -492.36653729 Ry Harris-Foulkes estimate = -492.36668350 Ry estimated scf accuracy < 0.00059725 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 5.6 total cpu time spent up to now is 65.7 secs total energy = -492.36669773 Ry Harris-Foulkes estimate = -492.36671609 Ry estimated scf accuracy < 0.00014190 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.5 total cpu time spent up to now is 70.7 secs total energy = -492.36669599 Ry Harris-Foulkes estimate = -492.36670696 Ry estimated scf accuracy < 0.00006299 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.2 total cpu time spent up to now is 75.6 secs total energy = -492.36669915 Ry Harris-Foulkes estimate = -492.36670128 Ry estimated scf accuracy < 0.00001018 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 4.4 total cpu time spent up to now is 83.4 secs total energy = -492.36670268 Ry Harris-Foulkes estimate = -492.36670294 Ry estimated scf accuracy < 0.00000086 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.5 secs total energy = -492.36670288 Ry Harris-Foulkes estimate = -492.36670289 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 4.8 total cpu time spent up to now is 97.6 secs total energy = -492.36670289 Ry Harris-Foulkes estimate = -492.36670289 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 total cpu time spent up to now is 102.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5505 PWs) bands (ev): -66.6365 -66.6365 -66.6142 -66.6142 -37.2625 -37.2625 -37.2047 -37.2047 -33.4195 -33.4195 -33.3501 -33.3501 -33.3241 -33.3241 -33.2406 -33.2406 5.4584 5.4584 7.2871 7.2871 7.5843 7.5843 7.6686 7.6686 8.1325 8.1325 8.4437 8.4437 8.8503 8.8503 9.0661 9.0661 9.1541 9.1541 9.9411 9.9411 10.0903 10.0903 10.7488 10.7488 11.0897 11.0897 11.0972 11.0972 11.3258 11.3258 12.1438 12.1438 12.1656 12.1656 12.2491 12.2491 12.2604 12.2604 12.3137 12.3137 12.9881 12.9881 13.2085 13.2085 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 0.0000 0.0000 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 0.2343 ( 5471 PWs) bands (ev): -66.6364 -66.6364 -66.6141 -66.6141 -37.2630 -37.2630 -37.2051 -37.2051 -33.4203 -33.4203 -33.3509 -33.3509 -33.3246 -33.3246 -33.2410 -33.2410 5.8263 5.8263 7.2344 7.2344 7.6550 7.6550 7.8132 7.8132 8.2662 8.2662 8.3315 8.3315 8.7879 8.7879 8.8301 8.8301 9.0391 9.0391 10.0378 10.0378 10.3059 10.3059 10.5313 10.5313 10.8771 10.8771 11.1210 11.1210 11.4663 11.4663 11.8484 11.8484 11.9496 11.9496 11.9785 11.9785 12.1268 12.1268 12.3093 12.3093 12.9695 12.9695 13.2463 13.2463 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 0.0017 0.0017 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 0.4686 ( 5506 PWs) bands (ev): -66.6362 -66.6362 -66.6140 -66.6140 -37.2638 -37.2638 -37.2058 -37.2058 -33.4216 -33.4216 -33.3523 -33.3523 -33.3254 -33.3254 -33.2417 -33.2417 6.6477 6.6477 7.2896 7.2896 7.6203 7.6203 8.1221 8.1221 8.2023 8.2023 8.3712 8.3712 8.4773 8.4773 8.9000 8.9000 9.1001 9.1001 9.3925 9.3925 10.0828 10.0828 10.3343 10.3343 10.7852 10.7852 11.1443 11.1443 11.3327 11.3327 11.5153 11.5153 11.8425 11.8425 11.9847 11.9847 12.0520 12.0520 12.3421 12.3421 12.7329 12.7329 13.2956 13.2956 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 0.0026 0.0026 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 0.1171 ( 5473 PWs) bands (ev): -66.6343 -66.6343 -66.6162 -66.6162 -37.2571 -37.2571 -37.2104 -37.2104 -33.4037 -33.4037 -33.3483 -33.3483 -33.3271 -33.3271 -33.2589 -33.2589 5.9117 5.9117 7.4929 7.4929 7.7402 7.7402 7.8835 7.8835 8.2382 8.2382 8.3507 8.3507 8.6542 8.6542 8.8750 8.8750 9.2616 9.2616 9.7854 9.7854 9.9287 9.9287 10.5471 10.5471 10.9281 10.9281 11.1076 11.1076 11.3551 11.3551 11.3736 11.3736 11.5804 11.5804 11.6293 11.6293 12.5138 12.5138 12.6365 12.6365 12.8003 12.8003 13.1116 13.1116 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2249 0.3514 ( 5495 PWs) bands (ev): -66.6341 -66.6341 -66.6161 -66.6161 -37.2578 -37.2578 -37.2109 -37.2109 -33.4048 -33.4048 -33.3494 -33.3494 -33.3278 -33.3278 -33.2594 -33.2594 6.5518 6.5518 7.4636 7.4636 7.8183 7.8183 8.0127 8.0127 8.2463 8.2463 8.4070 8.4070 8.6729 8.6729 8.7682 8.7682 8.9986 8.9986 9.6938 9.6938 9.9130 9.9130 10.2017 10.2017 10.6439 10.6439 10.8128 10.8128 11.1691 11.1691 11.5078 11.5078 11.7293 11.7293 12.0646 12.0646 12.2703 12.2703 12.4157 12.4157 12.7012 12.7012 13.0938 13.0938 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 0.9135 0.9135 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 0.5857 ( 5489 PWs) bands (ev): -66.6340 -66.6340 -66.6161 -66.6161 -37.2582 -37.2582 -37.2112 -37.2112 -33.4054 -33.4054 -33.3501 -33.3501 -33.3282 -33.3282 -33.2597 -33.2597 7.1347 7.1347 7.5243 7.5243 7.8138 7.8138 8.0471 8.0471 8.2278 8.2278 8.3810 8.3810 8.6388 8.6388 8.8463 8.8463 8.9295 8.9295 9.4060 9.4060 9.8709 9.8709 9.9816 9.9816 10.3750 10.3750 10.7283 10.7283 11.3853 11.3853 11.4973 11.4973 11.6928 11.6928 11.7790 11.7790 12.1118 12.1118 12.5996 12.5996 12.6990 12.6990 13.3214 13.3214 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 0.9936 0.9936 0.2144 0.2144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4498 0.2343 ( 5479 PWs) bands (ev): -66.6285 -66.6285 -66.6216 -66.6216 -37.2430 -37.2430 -37.2251 -37.2251 -33.3609 -33.3609 -33.3429 -33.3429 -33.3347 -33.3347 -33.3056 -33.3056 7.0624 7.0624 7.8728 7.8728 8.0892 8.0892 8.2636 8.2636 8.3873 8.3873 8.5491 8.5491 8.5778 8.5778 8.7773 8.7773 8.8831 8.8831 9.0990 9.0990 9.3871 9.3871 9.6650 9.6650 10.0898 10.0898 10.4750 10.4750 11.3266 11.3266 11.4974 11.4974 11.6352 11.6352 11.9913 11.9913 12.3182 12.3182 12.7248 12.7248 12.8787 12.8787 13.1988 13.1988 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4498 0.4686 ( 5481 PWs) bands (ev): -66.6284 -66.6284 -66.6216 -66.6216 -37.2433 -37.2433 -37.2253 -37.2253 -33.3615 -33.3615 -33.3435 -33.3435 -33.3349 -33.3349 -33.3056 -33.3056 7.6639 7.6639 7.7401 7.7401 8.0607 8.0607 8.2968 8.2968 8.3621 8.3621 8.4716 8.4716 8.6738 8.6738 8.7428 8.7428 8.9391 8.9391 9.0594 9.0594 9.3843 9.3843 9.4537 9.4537 9.9695 9.9695 10.2680 10.2680 11.2200 11.2200 11.5291 11.5291 11.7509 11.7509 11.8135 11.8135 12.4823 12.4823 12.7110 12.7110 12.9943 12.9943 13.0941 13.0941 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 0.6824 0.6824 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4498 0.0000 ( 5504 PWs) bands (ev): -66.6286 -66.6286 -66.6216 -66.6216 -37.2428 -37.2428 -37.2250 -37.2250 -33.3605 -33.3605 -33.3427 -33.3427 -33.3345 -33.3345 -33.3056 -33.3056 6.7870 6.7870 7.8897 7.8897 8.1259 8.1259 8.1867 8.1867 8.3248 8.3248 8.4467 8.4467 8.6402 8.6402 8.6946 8.6946 9.2364 9.2364 9.2863 9.2863 9.4405 9.4405 9.8156 9.8156 9.9809 9.9809 10.7575 10.7575 10.9425 10.9425 11.2757 11.2757 11.6342 11.6342 11.7356 11.7356 12.7285 12.7285 12.7986 12.7986 12.9277 12.9277 13.1202 13.1202 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 0.9999 0.9999 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1029 0.1171 ( 5473 PWs) bands (ev): -66.6343 -66.6343 -66.6162 -66.6162 -37.2571 -37.2571 -37.2104 -37.2104 -33.4037 -33.4037 -33.3483 -33.3483 -33.3271 -33.3271 -33.2589 -33.2589 5.9117 5.9117 7.4929 7.4929 7.7402 7.7402 7.8835 7.8835 8.2382 8.2382 8.3507 8.3507 8.6542 8.6542 8.8750 8.8750 9.2616 9.2616 9.7854 9.7854 9.9287 9.9287 10.5471 10.5471 10.9281 10.9281 11.1076 11.1076 11.3551 11.3551 11.3736 11.3736 11.5804 11.5804 11.6293 11.6293 12.5138 12.5138 12.6365 12.6365 12.8003 12.8003 13.1116 13.1116 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1029 0.3514 ( 5495 PWs) bands (ev): -66.6341 -66.6341 -66.6161 -66.6161 -37.2578 -37.2578 -37.2109 -37.2109 -33.4048 -33.4048 -33.3494 -33.3494 -33.3278 -33.3278 -33.2594 -33.2594 6.5518 6.5518 7.4636 7.4636 7.8183 7.8183 8.0127 8.0127 8.2463 8.2463 8.4070 8.4070 8.6729 8.6729 8.7682 8.7682 8.9986 8.9986 9.6938 9.6938 9.9130 9.9130 10.2017 10.2017 10.6439 10.6439 10.8128 10.8128 11.1691 11.1691 11.5078 11.5078 11.7293 11.7293 12.0646 12.0646 12.2703 12.2703 12.4157 12.4157 12.7012 12.7012 13.0938 13.0938 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 0.9135 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1029 0.5857 ( 5489 PWs) bands (ev): -66.6340 -66.6340 -66.6161 -66.6161 -37.2582 -37.2582 -37.2112 -37.2112 -33.4054 -33.4054 -33.3501 -33.3501 -33.3282 -33.3282 -33.2597 -33.2597 7.1347 7.1347 7.5243 7.5243 7.8138 7.8138 8.0471 8.0471 8.2278 8.2278 8.3810 8.3810 8.6388 8.6388 8.8463 8.8463 8.9295 8.9295 9.4060 9.4060 9.8709 9.8709 9.9816 9.9816 10.3750 10.3750 10.7283 10.7283 11.3853 11.3853 11.4973 11.4973 11.6928 11.6928 11.7790 11.7790 12.1118 12.1118 12.5996 12.5996 12.6990 12.6990 13.3213 13.3214 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 0.9936 0.9936 0.2145 0.2145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3278 0.2343 ( 5504 PWs) bands (ev): -66.6286 -66.6286 -66.6216 -66.6216 -37.2428 -37.2428 -37.2250 -37.2250 -33.3605 -33.3605 -33.3427 -33.3427 -33.3345 -33.3345 -33.3056 -33.3056 6.7870 6.7870 7.8897 7.8897 8.1259 8.1259 8.1867 8.1867 8.3248 8.3248 8.4467 8.4467 8.6402 8.6402 8.6946 8.6946 9.2364 9.2364 9.2863 9.2863 9.4405 9.4405 9.8156 9.8156 9.9809 9.9809 10.7575 10.7575 10.9425 10.9425 11.2757 11.2757 11.6342 11.6342 11.7356 11.7356 12.7285 12.7285 12.7986 12.7986 12.9277 12.9277 13.1202 13.1202 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 0.9999 0.9999 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3278 0.4686 ( 5489 PWs) bands (ev): -66.6285 -66.6285 -66.6216 -66.6216 -37.2431 -37.2431 -37.2252 -37.2252 -33.3611 -33.3611 -33.3431 -33.3431 -33.3348 -33.3348 -33.3056 -33.3056 7.4568 7.4568 7.8606 7.8606 7.9331 7.9331 8.2260 8.2260 8.3516 8.3516 8.5336 8.5336 8.5863 8.5863 8.7633 8.7633 9.1686 9.1686 9.2185 9.2185 9.3674 9.3674 9.6131 9.6131 9.7528 9.7528 10.0864 10.0864 11.4519 11.4519 11.5716 11.5716 11.8131 11.8131 12.0586 12.0586 12.2815 12.2815 12.3261 12.3261 12.8487 12.8487 13.1137 13.1138 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 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3278 0.0000 ( 5497 PWs) bands (ev): -66.6287 -66.6287 -66.6216 -66.6216 -37.2427 -37.2427 -37.2249 -37.2249 -33.3601 -33.3601 -33.3426 -33.3426 -33.3342 -33.3342 -33.3056 -33.3056 6.4886 6.4886 7.9558 7.9558 8.0406 8.0406 8.1548 8.1548 8.1903 8.1903 8.4440 8.4440 8.6632 8.6632 8.8869 8.8869 9.3215 9.3215 9.4055 9.4055 9.6435 9.6435 9.9476 9.9476 10.4132 10.4132 10.4771 10.4771 10.6848 10.6848 11.1079 11.1079 11.5021 11.5021 11.5219 11.5219 12.9368 12.9368 13.0132 13.0132 13.0472 13.0472 13.4015 13.4015 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 0.5527 0.3514 ( 5481 PWs) bands (ev): -66.6284 -66.6284 -66.6216 -66.6216 -37.2433 -37.2433 -37.2253 -37.2253 -33.3615 -33.3615 -33.3435 -33.3435 -33.3349 -33.3349 -33.3056 -33.3056 7.6639 7.6639 7.7401 7.7401 8.0607 8.0607 8.2968 8.2968 8.3621 8.3621 8.4716 8.4716 8.6738 8.6738 8.7428 8.7428 8.9391 8.9391 9.0594 9.0594 9.3843 9.3843 9.4537 9.4537 9.9695 9.9695 10.2680 10.2680 11.2200 11.2200 11.5291 11.5291 11.7509 11.7509 11.8135 11.8135 12.4823 12.4823 12.7110 12.7110 12.9943 12.9943 13.0940 13.0940 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 0.6823 0.6823 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5527 0.5857 ( 5489 PWs) bands (ev): -66.6285 -66.6285 -66.6216 -66.6216 -37.2431 -37.2431 -37.2252 -37.2252 -33.3611 -33.3611 -33.3431 -33.3431 -33.3348 -33.3348 -33.3056 -33.3056 7.4568 7.4568 7.8606 7.8606 7.9330 7.9330 8.2260 8.2260 8.3516 8.3516 8.5336 8.5336 8.5863 8.5863 8.7633 8.7633 9.1686 9.1686 9.2185 9.2185 9.3674 9.3674 9.6131 9.6131 9.7528 9.7528 10.0864 10.0864 11.4519 11.4519 11.5716 11.5716 11.8131 11.8131 12.0586 12.0586 12.2815 12.2815 12.3261 12.3261 12.8487 12.8487 13.1137 13.1138 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 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5527-0.1171 ( 5516 PWs) bands (ev): -66.6284 -66.6284 -66.6217 -66.6217 -37.2436 -37.2436 -37.2254 -37.2254 -33.3621 -33.3621 -33.3442 -33.3442 -33.3348 -33.3348 -33.3056 -33.3056 7.5864 7.5864 7.8941 7.8941 8.0856 8.0856 8.3312 8.3312 8.4089 8.4089 8.5582 8.5582 8.6808 8.6808 8.8064 8.8064 8.9738 8.9738 9.1776 9.1776 9.3240 9.3240 9.3811 9.3811 9.9965 9.9965 10.2722 10.2722 10.9401 10.9401 11.0584 11.0584 11.6548 11.6548 11.8723 11.8723 12.4245 12.4245 13.0490 13.0490 13.2202 13.2202 13.4582 13.4582 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 0.9996 0.9996 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469-0.1171 ( 5495 PWs) bands (ev): -66.6341 -66.6341 -66.6161 -66.6161 -37.2578 -37.2578 -37.2109 -37.2109 -33.4048 -33.4048 -33.3494 -33.3494 -33.3278 -33.3278 -33.2594 -33.2594 6.5518 6.5518 7.4636 7.4636 7.8183 7.8183 8.0127 8.0127 8.2463 8.2463 8.4070 8.4070 8.6729 8.6729 8.7682 8.7682 8.9986 8.9986 9.6938 9.6938 9.9130 9.9130 10.2017 10.2017 10.6439 10.6439 10.8128 10.8128 11.1691 11.1691 11.5078 11.5078 11.7292 11.7292 12.0646 12.0646 12.2703 12.2703 12.4157 12.4157 12.7012 12.7012 13.0938 13.0938 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 0.9135 0.9135 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 0.3514 ( 5506 PWs) bands (ev): -66.6339 -66.6339 -66.6161 -66.6161 -37.2585 -37.2585 -37.2114 -37.2114 -33.4058 -33.4058 -33.3505 -33.3505 -33.3285 -33.3285 -33.2599 -33.2599 7.0431 7.0431 7.7345 7.7345 7.7854 7.7854 8.0204 8.0204 8.2881 8.2881 8.4710 8.4710 8.6362 8.6362 8.7708 8.7708 8.9604 8.9604 9.6430 9.6430 9.9483 9.9483 10.0257 10.0257 10.2787 10.2787 10.3961 10.3961 11.2945 11.2945 11.3016 11.3016 11.7072 11.7072 12.0209 12.0209 12.1629 12.1629 12.5938 12.5938 12.9845 12.9845 13.1679 13.1679 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469-0.5857 ( 5511 PWs) bands (ev): -66.6338 -66.6338 -66.6160 -66.6160 -37.2589 -37.2589 -37.2117 -37.2117 -33.4065 -33.4065 -33.3512 -33.3512 -33.3289 -33.3289 -33.2602 -33.2602 7.4095 7.4095 7.7007 7.7007 7.9381 7.9381 8.0756 8.0756 8.3945 8.3945 8.4877 8.4877 8.7114 8.7114 8.8767 8.8767 9.0615 9.0615 9.2995 9.2995 9.4796 9.4796 9.9529 9.9529 10.1107 10.1107 10.6622 10.6622 10.9109 10.9109 11.4815 11.4815 11.5388 11.5388 11.6810 11.6810 12.3185 12.3185 12.8365 12.8365 13.3434 13.3434 13.5044 13.5045 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220 0.0000 ( 5471 PWs) bands (ev): -66.6364 -66.6364 -66.6141 -66.6141 -37.2630 -37.2630 -37.2051 -37.2051 -33.4203 -33.4203 -33.3509 -33.3509 -33.3246 -33.3246 -33.2410 -33.2410 5.8263 5.8263 7.2344 7.2344 7.6550 7.6550 7.8132 7.8132 8.2662 8.2662 8.3315 8.3315 8.7879 8.7879 8.8301 8.8301 9.0391 9.0391 10.0378 10.0378 10.3059 10.3059 10.5313 10.5313 10.8771 10.8771 11.1210 11.1210 11.4663 11.4663 11.8484 11.8484 11.9496 11.9496 11.9785 11.9785 12.1268 12.1268 12.3093 12.3093 12.9694 12.9694 13.2463 13.2463 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 0.0017 0.0017 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 = 0.2000-0.1220 0.2343 ( 5493 PWs) bands (ev): -66.6363 -66.6363 -66.6140 -66.6140 -37.2635 -37.2635 -37.2055 -37.2055 -33.4211 -33.4211 -33.3517 -33.3517 -33.3251 -33.3251 -33.2414 -33.2414 6.1631 6.1631 7.3412 7.3412 7.6396 7.6396 7.8468 7.8468 8.2728 8.2728 8.4230 8.4230 8.6136 8.6136 8.7981 8.7981 8.9984 8.9984 10.1888 10.1888 10.4013 10.4013 10.5371 10.5371 10.6079 10.6079 11.0581 11.0581 11.1280 11.1280 11.6275 11.6275 11.8277 11.8277 12.1061 12.1061 12.1313 12.1313 12.3301 12.3301 12.6624 12.6624 13.3810 13.3817 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 0.9999 0.9999 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220 0.4686 ( 5517 PWs) bands (ev): -66.6361 -66.6361 -66.6140 -66.6140 -37.2643 -37.2643 -37.2062 -37.2062 -33.4224 -33.4224 -33.3530 -33.3530 -33.3260 -33.3260 -33.2421 -33.2421 6.8469 6.8469 7.4652 7.4652 7.7627 7.7627 7.9482 7.9482 8.2888 8.2888 8.3918 8.3918 8.6405 8.6405 8.8471 8.8471 9.0217 9.0217 9.4755 9.4755 10.2235 10.2235 10.3209 10.3209 10.3988 10.3988 10.9337 10.9337 11.2119 11.2119 11.3795 11.3795 11.6481 11.6481 11.9280 11.9280 12.1612 12.1612 12.4271 12.4271 12.8783 12.8783 13.5541 13.5541 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 0.2058 0.2343 ( 5479 PWs) bands (ev): -66.6285 -66.6285 -66.6216 -66.6216 -37.2430 -37.2430 -37.2251 -37.2251 -33.3609 -33.3609 -33.3429 -33.3429 -33.3347 -33.3347 -33.3056 -33.3056 7.0624 7.0624 7.8728 7.8728 8.0892 8.0892 8.2636 8.2636 8.3873 8.3873 8.5491 8.5491 8.5778 8.5778 8.7773 8.7773 8.8831 8.8831 9.0990 9.0990 9.3871 9.3871 9.6650 9.6650 10.0898 10.0898 10.4751 10.4751 11.3266 11.3266 11.4973 11.4973 11.6352 11.6352 11.9913 11.9913 12.3182 12.3182 12.7248 12.7248 12.8787 12.8787 13.1988 13.1988 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2058 0.4686 ( 5481 PWs) bands (ev): -66.6284 -66.6284 -66.6216 -66.6216 -37.2433 -37.2433 -37.2253 -37.2253 -33.3615 -33.3615 -33.3435 -33.3435 -33.3349 -33.3349 -33.3056 -33.3056 7.6639 7.6639 7.7401 7.7401 8.0607 8.0607 8.2968 8.2968 8.3621 8.3621 8.4716 8.4716 8.6738 8.6738 8.7428 8.7428 8.9391 8.9391 9.0594 9.0594 9.3843 9.3843 9.4537 9.4537 9.9695 9.9695 10.2680 10.2680 11.2200 11.2200 11.5291 11.5291 11.7509 11.7509 11.8135 11.8135 12.4823 12.4823 12.7110 12.7110 12.9943 12.9943 13.0940 13.0941 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 0.6823 0.6823 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2058 0.0000 ( 5504 PWs) bands (ev): -66.6286 -66.6286 -66.6216 -66.6216 -37.2428 -37.2428 -37.2250 -37.2250 -33.3605 -33.3605 -33.3427 -33.3427 -33.3345 -33.3345 -33.3056 -33.3056 6.7870 6.7870 7.8897 7.8897 8.1259 8.1259 8.1867 8.1867 8.3248 8.3248 8.4467 8.4467 8.6402 8.6402 8.6946 8.6946 9.2364 9.2364 9.2863 9.2863 9.4405 9.4405 9.8156 9.8156 9.9808 9.9808 10.7575 10.7575 10.9425 10.9425 11.2757 11.2757 11.6342 11.6342 11.7356 11.7356 12.7285 12.7285 12.7986 12.7986 12.9277 12.9277 13.1202 13.1202 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 0.9999 0.9999 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4307 0.3514 ( 5481 PWs) bands (ev): -66.6284 -66.6284 -66.6216 -66.6216 -37.2433 -37.2433 -37.2253 -37.2253 -33.3615 -33.3615 -33.3435 -33.3435 -33.3349 -33.3349 -33.3056 -33.3056 7.6639 7.6639 7.7401 7.7401 8.0607 8.0607 8.2968 8.2968 8.3621 8.3621 8.4716 8.4716 8.6738 8.6738 8.7428 8.7428 8.9391 8.9391 9.0594 9.0594 9.3843 9.3843 9.4537 9.4537 9.9695 9.9695 10.2680 10.2680 11.2200 11.2200 11.5291 11.5291 11.7509 11.7509 11.8135 11.8135 12.4823 12.4823 12.7110 12.7110 12.9943 12.9943 13.0940 13.0940 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 0.6823 0.6823 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4307 0.5857 ( 5489 PWs) bands (ev): -66.6285 -66.6285 -66.6216 -66.6216 -37.2431 -37.2431 -37.2252 -37.2252 -33.3611 -33.3611 -33.3431 -33.3431 -33.3348 -33.3348 -33.3056 -33.3056 7.4568 7.4568 7.8606 7.8606 7.9331 7.9331 8.2260 8.2260 8.3516 8.3516 8.5336 8.5336 8.5863 8.5863 8.7633 8.7633 9.1686 9.1686 9.2185 9.2185 9.3674 9.3674 9.6131 9.6131 9.7528 9.7528 10.0864 10.0864 11.4519 11.4519 11.5716 11.5716 11.8131 11.8131 12.0586 12.0586 12.2815 12.2815 12.3261 12.3261 12.8487 12.8487 13.1136 13.1139 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 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4307-0.1171 ( 5516 PWs) bands (ev): -66.6284 -66.6284 -66.6217 -66.6217 -37.2436 -37.2436 -37.2254 -37.2254 -33.3621 -33.3621 -33.3442 -33.3442 -33.3348 -33.3348 -33.3056 -33.3056 7.5864 7.5864 7.8941 7.8941 8.0856 8.0856 8.3312 8.3312 8.4089 8.4089 8.5582 8.5582 8.6808 8.6808 8.8064 8.8064 8.9738 8.9738 9.1776 9.1776 9.3240 9.3240 9.3811 9.3811 9.9965 9.9965 10.2722 10.2722 10.9401 10.9401 11.0584 11.0584 11.6548 11.6548 11.8723 11.8723 12.4245 12.4245 13.0490 13.0490 13.2202 13.2203 13.4582 13.4582 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 0.9996 0.9996 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6556 0.4686 ( 5489 PWs) bands (ev): -66.6340 -66.6340 -66.6161 -66.6161 -37.2582 -37.2582 -37.2112 -37.2112 -33.4054 -33.4054 -33.3501 -33.3501 -33.3282 -33.3282 -33.2597 -33.2597 7.1347 7.1347 7.5243 7.5243 7.8138 7.8138 8.0471 8.0471 8.2278 8.2278 8.3810 8.3810 8.6388 8.6388 8.8463 8.8463 8.9295 8.9295 9.4060 9.4060 9.8709 9.8709 9.9816 9.9816 10.3750 10.3750 10.7283 10.7283 11.3853 11.3853 11.4973 11.4973 11.6928 11.6928 11.7790 11.7790 12.1118 12.1118 12.5996 12.5996 12.6990 12.6990 13.3213 13.3214 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 0.9936 0.9936 0.2145 0.2145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6556 0.9371 ( 5511 PWs) bands (ev): -66.6338 -66.6338 -66.6160 -66.6160 -37.2589 -37.2589 -37.2117 -37.2117 -33.4065 -33.4065 -33.3512 -33.3512 -33.3289 -33.3289 -33.2602 -33.2602 7.4095 7.4095 7.7007 7.7007 7.9381 7.9381 8.0756 8.0756 8.3945 8.3945 8.4877 8.4877 8.7114 8.7114 8.8767 8.8767 9.0616 9.0616 9.2995 9.2995 9.4796 9.4796 9.9529 9.9529 10.1107 10.1107 10.6622 10.6622 10.9109 10.9109 11.4815 11.4815 11.5388 11.5388 11.6810 11.6810 12.3185 12.3185 12.8365 12.8365 13.3434 13.3434 13.5044 13.5045 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6556 0.0000 ( 5532 PWs) bands (ev): -66.6338 -66.6338 -66.6160 -66.6160 -37.2593 -37.2593 -37.2120 -37.2120 -33.4072 -33.4072 -33.3519 -33.3519 -33.3292 -33.3292 -33.2605 -33.2605 7.6645 7.6645 7.7935 7.7935 7.9461 7.9461 8.0450 8.0450 8.4832 8.4832 8.5318 8.5318 8.6683 8.6683 9.1846 9.1846 9.2868 9.2868 9.3421 9.3421 9.4212 9.4212 9.6567 9.6567 9.9330 9.9330 10.0103 10.0103 11.1315 11.1315 11.4292 11.4292 11.6046 11.6046 11.6799 11.6799 12.0363 12.0363 13.4226 13.4226 13.4346 13.4346 13.4948 13.4948 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2440-0.0000 ( 5506 PWs) bands (ev): -66.6362 -66.6362 -66.6140 -66.6140 -37.2638 -37.2638 -37.2058 -37.2058 -33.4216 -33.4216 -33.3523 -33.3523 -33.3254 -33.3254 -33.2417 -33.2417 6.6477 6.6477 7.2896 7.2896 7.6203 7.6203 8.1221 8.1221 8.2023 8.2023 8.3712 8.3712 8.4773 8.4773 8.9000 8.9000 9.1001 9.1001 9.3925 9.3925 10.0828 10.0828 10.3343 10.3343 10.7851 10.7851 11.1443 11.1443 11.3327 11.3327 11.5153 11.5153 11.8425 11.8425 11.9847 11.9847 12.0520 12.0520 12.3421 12.3421 12.7329 12.7329 13.2956 13.2957 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2440 0.2343 ( 5517 PWs) bands (ev): -66.6361 -66.6361 -66.6140 -66.6140 -37.2643 -37.2643 -37.2062 -37.2062 -33.4224 -33.4224 -33.3530 -33.3530 -33.3260 -33.3260 -33.2421 -33.2421 6.8469 6.8469 7.4652 7.4652 7.7627 7.7627 7.9482 7.9482 8.2888 8.2888 8.3918 8.3918 8.6404 8.6404 8.8471 8.8471 9.0217 9.0217 9.4756 9.4756 10.2235 10.2235 10.3209 10.3209 10.3988 10.3988 10.9337 10.9337 11.2119 11.2119 11.3795 11.3795 11.6481 11.6481 11.9280 11.9280 12.1612 12.1612 12.4271 12.4271 12.8783 12.8783 13.5541 13.5541 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 = 0.4000-0.2440 0.4686 ( 5524 PWs) bands (ev): -66.6359 -66.6359 -66.6138 -66.6138 -37.2651 -37.2651 -37.2068 -37.2068 -33.4237 -33.4237 -33.3543 -33.3543 -33.3268 -33.3268 -33.2428 -33.2428 7.2067 7.2067 7.7242 7.7242 7.7963 7.7963 7.9849 7.9849 8.4910 8.4910 8.6611 8.6611 8.7086 8.7086 8.9249 8.9249 9.1792 9.1792 9.3325 9.3325 9.6277 9.6277 10.0662 10.0662 10.2566 10.2566 10.3231 10.3231 11.4005 11.4005 11.4983 11.4983 11.7133 11.7133 11.7408 11.7408 11.7952 11.7952 13.1152 13.1152 13.3051 13.3051 13.5181 13.5181 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 0.9715 0.9715 0.8193 0.8193 0.0767 0.0767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0191 0.1171 ( 5495 PWs) bands (ev): -66.6341 -66.6341 -66.6161 -66.6161 -37.2578 -37.2578 -37.2109 -37.2109 -33.4048 -33.4048 -33.3494 -33.3494 -33.3278 -33.3278 -33.2594 -33.2594 6.5518 6.5518 7.4636 7.4636 7.8183 7.8183 8.0127 8.0127 8.2463 8.2463 8.4070 8.4070 8.6729 8.6729 8.7682 8.7682 8.9986 8.9986 9.6938 9.6938 9.9130 9.9130 10.2017 10.2017 10.6439 10.6439 10.8128 10.8128 11.1691 11.1691 11.5078 11.5078 11.7292 11.7292 12.0646 12.0646 12.2703 12.2703 12.4157 12.4157 12.7012 12.7012 13.0938 13.0938 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 0.9136 0.9136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0191 0.3514 ( 5506 PWs) bands (ev): -66.6339 -66.6339 -66.6161 -66.6161 -37.2585 -37.2585 -37.2114 -37.2114 -33.4058 -33.4058 -33.3505 -33.3505 -33.3285 -33.3285 -33.2599 -33.2599 7.0431 7.0431 7.7345 7.7345 7.7854 7.7854 8.0204 8.0204 8.2881 8.2881 8.4710 8.4710 8.6362 8.6362 8.7708 8.7708 8.9604 8.9604 9.6430 9.6430 9.9483 9.9483 10.0257 10.0257 10.2787 10.2787 10.3961 10.3961 11.2945 11.2945 11.3016 11.3016 11.7072 11.7072 12.0209 12.0209 12.1629 12.1629 12.5938 12.5938 12.9845 12.9845 13.1679 13.1679 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0191 0.5857 ( 5511 PWs) bands (ev): -66.6338 -66.6338 -66.6160 -66.6160 -37.2589 -37.2589 -37.2117 -37.2117 -33.4065 -33.4065 -33.3512 -33.3512 -33.3289 -33.3289 -33.2602 -33.2602 7.4095 7.4095 7.7007 7.7007 7.9381 7.9381 8.0756 8.0756 8.3945 8.3945 8.4877 8.4877 8.7114 8.7114 8.8767 8.8767 9.0616 9.0616 9.2995 9.2995 9.4796 9.4796 9.9529 9.9529 10.1107 10.1107 10.6622 10.6622 10.9109 10.9109 11.4815 11.4815 11.5388 11.5388 11.6810 11.6810 12.3185 12.3185 12.8365 12.8365 13.3434 13.3434 13.5044 13.5044 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7613 ev ! total energy = -492.36670288 Ry Harris-Foulkes estimate = -492.36670289 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.17655444 Ry hartree contribution = 173.77422597 Ry xc contribution = -85.40553946 Ry ewald contribution = -281.55836188 Ry smearing contrib. (-TS) = -0.00047307 Ry convergence has been achieved in 15 iterations Writing output data file Zr2Rh.save init_run : 3.76s CPU 3.89s WALL ( 1 calls) electrons : 95.40s CPU 96.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.98s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.64s CPU 83.97s WALL ( 15 calls) sum_band : 11.84s CPU 11.98s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.08s WALL ( 16 calls) newd : 0.77s CPU 0.79s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 1209 calls) cegterg : 79.91s CPU 80.89s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.32s WALL ( 585 calls) addusdens : 0.54s CPU 0.56s WALL ( 15 calls) Called by *egterg: h_psi : 54.47s CPU 55.26s WALL ( 2584 calls) s_psi : 1.87s CPU 1.97s WALL ( 2584 calls) g_psi : 0.10s CPU 0.12s WALL ( 1960 calls) cdiaghg : 17.22s CPU 17.53s WALL ( 2545 calls) cegterg:over : 2.59s CPU 2.60s WALL ( 1960 calls) cegterg:upda : 2.46s CPU 2.37s WALL ( 1960 calls) cegterg:last : 1.03s CPU 1.06s WALL ( 660 calls) cdiaghg:chol : 1.01s CPU 1.03s WALL ( 2545 calls) cdiaghg:inve : 0.60s CPU 0.63s WALL ( 2545 calls) cdiaghg:para : 1.08s CPU 1.10s WALL ( 5090 calls) Called by h_psi: h_psi:vloc : 48.59s CPU 49.47s WALL ( 2584 calls) h_psi:vnl : 5.71s CPU 5.62s WALL ( 2584 calls) add_vuspsi : 2.68s CPU 2.74s WALL ( 2584 calls) General routines calbec : 3.90s CPU 3.76s WALL ( 3169 calls) fft : 0.17s CPU 0.18s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 53.32s CPU 54.17s WALL ( 467352 calls) interpolate : 0.09s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 20.24s CPU 20.69s WALL ( 467956 calls) PWSCF : 1m42.53s CPU 1m45.88s WALL This run was terminated on: 21:11:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=