Program PWSCF v.4.2CVS starts on 17Apr2010 at 13:46:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 32 processors K-points division: npool = 8 R & G space division: proc/pool = 4 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 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 2* 2 procs Found symmetry operation: I + ( 0.0000 0.5000 0.5000) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 80 npp = 20 ncplane = 2880 Planes per process (smooth): nr3s= 56 npps= 14 ncplanes= 1232 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 520 25509 14 210 6466 65 1112 2 20 520 25507 14 209 6457 65 1110 3 20 520 25509 14 210 6467 65 1110 4 20 519 25506 14 210 6459 64 1111 tot 80 2079 102031 56 839 25849 259 4443 bravais-lattice index = 0 lattice parameter (a_0) = 1.0000 a.u. unit-cell volume = 755.4423 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 1.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 5.219479 0.000000 0.000000 ) a(2) = ( 0.000000 10.438957 -6.932455 ) a(3) = ( 0.000000 10.438957 6.932455 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 0.191590 0.000000 0.000000 ) b(2) = ( 0.000000 0.047898 -0.072125 ) b(3) = ( 0.000000 0.047898 0.072125 ) PseudoPot. # 1 for Ir read from file Ir.pbe-n-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file V.pbe-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 853 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential Ir 9.00 192.21700 Ir( 1.00) V 5.00 50.94150 V ( 1.00) 8 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ir tau( 1) = ( 0.0000000 10.4389571 0.0000000 ) 2 Ir tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) 3 Ir tau( 3) = ( 0.0000000 5.2194786 0.0000000 ) 4 Ir tau( 4) = ( 0.0000000 15.6584357 0.0000000 ) 5 V tau( 5) = ( 2.6097393 13.0486964 -3.4662275 ) 6 V tau( 6) = ( 2.6097393 13.0486964 3.4662275 ) 7 V tau( 7) = ( 2.6097393 7.8292178 -3.4662275 ) 8 V tau( 8) = ( 2.6097393 7.8292178 3.4662275 ) number of k points= 91 gaussian broad. (Ry)= 0.0050 ngauss = -99 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0079829 0.0120208), wk = 0.0185185 k( 3) = ( 0.0000000 0.0159658 0.0240415), wk = 0.0185185 k( 4) = ( 0.0000000 -0.0239488 -0.0360623), wk = 0.0092593 k( 5) = ( 0.0000000 0.0159658 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.0239488 0.0120208), wk = 0.0185185 k( 7) = ( 0.0000000 -0.0159658 -0.0480830), wk = 0.0185185 k( 8) = ( 0.0000000 -0.0079829 -0.0360623), wk = 0.0185185 k( 9) = ( 0.0000000 0.0000000 -0.0240415), wk = 0.0092593 k( 10) = ( 0.0000000 0.0319317 0.0000000), wk = 0.0092593 k( 11) = ( 0.0000000 -0.0079829 -0.0601038), wk = 0.0185185 k( 12) = ( 0.0000000 0.0000000 -0.0480830), wk = 0.0092593 k( 13) = ( 0.0000000 -0.0478975 0.0000000), wk = 0.0046296 k( 14) = ( 0.0159658 0.0000000 0.0000000), wk = 0.0092593 k( 15) = ( 0.0159658 0.0079829 0.0120208), wk = 0.0370370 k( 16) = ( 0.0159658 0.0159658 0.0240415), wk = 0.0370370 k( 17) = ( 0.0159658 -0.0239488 -0.0360623), wk = 0.0185185 k( 18) = ( 0.0159658 0.0159658 0.0000000), wk = 0.0185185 k( 19) = ( 0.0159658 0.0239488 0.0120208), wk = 0.0370370 k( 20) = ( 0.0159658 -0.0159658 -0.0480830), wk = 0.0370370 k( 21) = ( 0.0159658 -0.0079829 -0.0360623), wk = 0.0370370 k( 22) = ( 0.0159658 0.0000000 -0.0240415), wk = 0.0185185 k( 23) = ( 0.0159658 0.0319317 0.0000000), wk = 0.0185185 k( 24) = ( 0.0159658 -0.0079829 -0.0601038), wk = 0.0370370 k( 25) = ( 0.0159658 0.0000000 -0.0480830), wk = 0.0185185 k( 26) = ( 0.0159658 -0.0478975 0.0000000), wk = 0.0092593 k( 27) = ( 0.0319317 0.0000000 0.0000000), wk = 0.0092593 k( 28) = ( 0.0319317 0.0079829 0.0120208), wk = 0.0370370 k( 29) = ( 0.0319317 0.0159658 0.0240415), wk = 0.0370370 k( 30) = ( 0.0319317 -0.0239488 -0.0360623), wk = 0.0185185 k( 31) = ( 0.0319317 0.0159658 0.0000000), wk = 0.0185185 k( 32) = ( 0.0319317 0.0239488 0.0120208), wk = 0.0370370 k( 33) = ( 0.0319317 -0.0159658 -0.0480830), wk = 0.0370370 k( 34) = ( 0.0319317 -0.0079829 -0.0360623), wk = 0.0370370 k( 35) = ( 0.0319317 0.0000000 -0.0240415), wk = 0.0185185 k( 36) = ( 0.0319317 0.0319317 0.0000000), wk = 0.0185185 k( 37) = ( 0.0319317 -0.0079829 -0.0601038), wk = 0.0370370 k( 38) = ( 0.0319317 0.0000000 -0.0480830), wk = 0.0185185 k( 39) = ( 0.0319317 -0.0478975 0.0000000), wk = 0.0092593 k( 40) = ( 0.0478975 0.0000000 0.0000000), wk = 0.0092593 k( 41) = ( 0.0478975 0.0079829 0.0120208), wk = 0.0370370 k( 42) = ( 0.0478975 0.0159658 0.0240415), wk = 0.0370370 k( 43) = ( 0.0478975 -0.0239488 -0.0360623), wk = 0.0185185 k( 44) = ( 0.0478975 0.0159658 0.0000000), wk = 0.0185185 k( 45) = ( 0.0478975 0.0239488 0.0120208), wk = 0.0370370 k( 46) = ( 0.0478975 -0.0159658 -0.0480830), wk = 0.0370370 k( 47) = ( 0.0478975 -0.0079829 -0.0360623), wk = 0.0370370 k( 48) = ( 0.0478975 0.0000000 -0.0240415), wk = 0.0185185 k( 49) = ( 0.0478975 0.0319317 0.0000000), wk = 0.0185185 k( 50) = ( 0.0478975 -0.0079829 -0.0601038), wk = 0.0370370 k( 51) = ( 0.0478975 0.0000000 -0.0480830), wk = 0.0185185 k( 52) = ( 0.0478975 -0.0478975 0.0000000), wk = 0.0092593 k( 53) = ( 0.0638633 0.0000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.0638633 0.0079829 0.0120208), wk = 0.0370370 k( 55) = ( 0.0638633 0.0159658 0.0240415), wk = 0.0370370 k( 56) = ( 0.0638633 -0.0239488 -0.0360623), wk = 0.0185185 k( 57) = ( 0.0638633 0.0159658 0.0000000), wk = 0.0185185 k( 58) = ( 0.0638633 0.0239488 0.0120208), wk = 0.0370370 k( 59) = ( 0.0638633 -0.0159658 -0.0480830), wk = 0.0370370 k( 60) = ( 0.0638633 -0.0079829 -0.0360623), wk = 0.0370370 k( 61) = ( 0.0638633 0.0000000 -0.0240415), wk = 0.0185185 k( 62) = ( 0.0638633 0.0319317 0.0000000), wk = 0.0185185 k( 63) = ( 0.0638633 -0.0079829 -0.0601038), wk = 0.0370370 k( 64) = ( 0.0638633 0.0000000 -0.0480830), wk = 0.0185185 k( 65) = ( 0.0638633 -0.0478975 0.0000000), wk = 0.0092593 k( 66) = ( 0.0798292 0.0000000 0.0000000), wk = 0.0092593 k( 67) = ( 0.0798292 0.0079829 0.0120208), wk = 0.0370370 k( 68) = ( 0.0798292 0.0159658 0.0240415), wk = 0.0370370 k( 69) = ( 0.0798292 -0.0239488 -0.0360623), wk = 0.0185185 k( 70) = ( 0.0798292 0.0159658 0.0000000), wk = 0.0185185 k( 71) = ( 0.0798292 0.0239488 0.0120208), wk = 0.0370370 k( 72) = ( 0.0798292 -0.0159658 -0.0480830), wk = 0.0370370 k( 73) = ( 0.0798292 -0.0079829 -0.0360623), wk = 0.0370370 k( 74) = ( 0.0798292 0.0000000 -0.0240415), wk = 0.0185185 k( 75) = ( 0.0798292 0.0319317 0.0000000), wk = 0.0185185 k( 76) = ( 0.0798292 -0.0079829 -0.0601038), wk = 0.0370370 k( 77) = ( 0.0798292 0.0000000 -0.0480830), wk = 0.0185185 k( 78) = ( 0.0798292 -0.0478975 0.0000000), wk = 0.0092593 k( 79) = ( -0.0957950 0.0000000 0.0000000), wk = 0.0046296 k( 80) = ( -0.0957950 0.0079829 0.0120208), wk = 0.0185185 k( 81) = ( -0.0957950 0.0159658 0.0240415), wk = 0.0185185 k( 82) = ( -0.0957950 -0.0239488 -0.0360623), wk = 0.0092593 k( 83) = ( -0.0957950 0.0159658 0.0000000), wk = 0.0092593 k( 84) = ( -0.0957950 0.0239488 0.0120208), wk = 0.0185185 k( 85) = ( -0.0957950 -0.0159658 -0.0480830), wk = 0.0185185 k( 86) = ( -0.0957950 -0.0079829 -0.0360623), wk = 0.0185185 k( 87) = ( -0.0957950 0.0000000 -0.0240415), wk = 0.0092593 k( 88) = ( -0.0957950 0.0319317 0.0000000), wk = 0.0092593 k( 89) = ( -0.0957950 -0.0079829 -0.0601038), wk = 0.0185185 k( 90) = ( -0.0957950 0.0000000 -0.0480830), wk = 0.0092593 k( 91) = ( -0.0957950 -0.0478975 0.0000000), wk = 0.0046296 G cutoff = 10.1321 ( 102031 G-vectors) FFT grid: ( 36, 80, 80) G cutoff = 4.0528 ( 25849 G-vectors) smooth grid: ( 22, 56, 56) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 827, 34) NL pseudopotentials 1.56 Mb ( 827, 124) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.19 Mb ( 25509) G-vector shells 0.07 Mb ( 8531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 827, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 124, 34) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 55.99450, renormalised to 56.00000 Starting wfc are 72 atomic wfcs total cpu time spent up to now is 6.54 secs per-process dynamical memory: 153.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 1.3 total cpu time spent up to now is 10.99 secs total energy = -346.04761283 Ry Harris-Foulkes estimate = -346.34240651 Ry estimated scf accuracy < 0.40857841 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 4.5 total cpu time spent up to now is 14.87 secs total energy = -345.27911584 Ry Harris-Foulkes estimate = -346.73368672 Ry estimated scf accuracy < 8.27363994 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 5.0 total cpu time spent up to now is 18.81 secs total energy = -346.18298464 Ry Harris-Foulkes estimate = -346.28441794 Ry estimated scf accuracy < 0.59339485 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 1.5 total cpu time spent up to now is 21.26 secs total energy = -346.19701226 Ry Harris-Foulkes estimate = -346.21412511 Ry estimated scf accuracy < 0.09703239 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.7 total cpu time spent up to now is 24.31 secs total energy = -346.21623446 Ry Harris-Foulkes estimate = -346.21660691 Ry estimated scf accuracy < 0.00643152 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 4.6 total cpu time spent up to now is 27.61 secs total energy = -346.21698192 Ry Harris-Foulkes estimate = -346.21769155 Ry estimated scf accuracy < 0.00717547 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 29.96 secs total energy = -346.21675106 Ry Harris-Foulkes estimate = -346.21716198 Ry estimated scf accuracy < 0.00253151 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 3.1 total cpu time spent up to now is 32.82 secs total energy = -346.21703109 Ry Harris-Foulkes estimate = -346.21704388 Ry estimated scf accuracy < 0.00004601 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-08, avg # of iterations = 5.2 total cpu time spent up to now is 36.89 secs total energy = -346.21708899 Ry Harris-Foulkes estimate = -346.21710261 Ry estimated scf accuracy < 0.00009379 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-08, avg # of iterations = 1.9 total cpu time spent up to now is 39.56 secs total energy = -346.21709081 Ry Harris-Foulkes estimate = -346.21709327 Ry estimated scf accuracy < 0.00001144 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.5 total cpu time spent up to now is 42.73 secs total energy = -346.21709351 Ry Harris-Foulkes estimate = -346.21709413 Ry estimated scf accuracy < 0.00000448 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 45.07 secs total energy = -346.21709349 Ry Harris-Foulkes estimate = -346.21709370 Ry estimated scf accuracy < 0.00000096 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.2 total cpu time spent up to now is 48.13 secs total energy = -346.21709372 Ry Harris-Foulkes estimate = -346.21709377 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-10, avg # of iterations = 1.1 total cpu time spent up to now is 50.49 secs total energy = -346.21709371 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.1 total cpu time spent up to now is 53.37 secs total energy = -346.21709373 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-12, avg # of iterations = 4.0 total cpu time spent up to now is 56.56 secs total energy = -346.21709373 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-12, avg # of iterations = 2.7 total cpu time spent up to now is 59.35 secs total energy = -346.21709373 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-13, avg # of iterations = 3.6 total cpu time spent up to now is 62.35 secs total energy = -346.21709373 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-13, avg # of iterations = 1.0 total cpu time spent up to now is 64.68 secs total energy = -346.21709373 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-13, avg # of iterations = 1.0 total cpu time spent up to now is 67.00 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): 5.9377 8.6579 8.6579 9.1748 9.3460 9.3529 10.0034 10.0034 11.0547 11.0996 11.2852 11.2852 11.7471 12.7729 12.7729 12.8462 12.8471 13.0704 13.1573 13.1573 13.1771 13.1771 13.2691 13.2691 13.7313 13.8477 14.1874 14.3675 14.4764 14.4764 14.7105 15.5431 16.0726 16.1738 k = 0.0000 0.0080 0.0120 ( 3244 PWs) bands (ev): 6.0765 8.3668 8.6783 9.2497 9.2595 9.4084 9.8653 10.1551 10.7061 10.8116 11.1388 11.8739 12.1188 12.3911 12.4045 12.8470 12.8961 12.9156 13.0233 13.2128 13.2129 13.4336 13.7168 13.7346 13.8319 13.9379 13.9780 14.3246 14.3831 14.5910 14.7015 15.7541 15.9994 16.0374 k = 0.0000 0.0160 0.0240 ( 3228 PWs) bands (ev): 6.4762 7.7763 8.6593 9.0015 9.4858 9.6057 9.8791 10.0152 10.2960 10.4400 11.2874 11.9288 12.3455 12.4039 12.5155 12.7710 12.8042 12.9050 13.0192 13.2104 13.2694 13.6450 14.0019 14.0376 14.1234 14.1851 14.2210 14.2488 14.3247 14.6104 14.6713 15.7146 15.7306 16.0656 k = 0.0000-0.0239-0.0361 ( 3234 PWs) bands (ev): 7.0811 7.0811 8.7648 8.7648 9.7531 9.7531 9.9799 9.9799 10.0240 10.0240 11.5586 11.5586 12.6237 12.6237 12.6243 12.6243 12.7883 12.7883 13.1452 13.1452 13.4049 13.4049 14.1767 14.1767 14.2453 14.2453 14.4600 14.4600 14.5607 14.5607 14.8423 14.8423 15.7811 15.7811 k = 0.0000 0.0160 0.0000 ( 3237 PWs) bands (ev): 6.1243 8.3174 8.8253 9.0575 9.2834 9.4779 9.6032 10.3202 10.4091 10.8318 11.1648 11.6743 12.5982 12.7150 12.7187 12.7356 12.7900 12.9089 12.9349 12.9693 13.1718 13.3969 13.8473 13.8736 13.9306 13.9872 14.0410 14.2330 14.4311 14.5929 14.7171 15.6309 16.0552 16.2357 k = 0.0000 0.0239 0.0120 ( 3232 PWs) bands (ev): 6.4384 7.9430 8.7312 8.8380 9.4470 9.5205 9.6915 10.0828 10.3483 10.5521 11.1494 11.7907 12.4512 12.5592 12.5794 12.6668 12.9575 13.0021 13.1958 13.3036 13.4184 13.4331 13.8426 14.0152 14.1215 14.1824 14.2594 14.3635 14.4578 14.4786 14.7846 15.7260 15.7907 15.9143 k = 0.0000-0.0160-0.0481 ( 3235 PWs) bands (ev): 6.9779 7.3478 8.4258 8.9017 9.6021 9.6998 9.8363 10.0408 10.0659 10.2854 11.2119 11.8749 12.0808 12.3692 12.5307 12.9168 13.0656 13.0790 13.0938 13.3220 13.6035 13.7164 13.9512 14.1644 14.2757 14.3552 14.3748 14.4242 14.4672 14.6432 14.7426 15.1147 15.6812 15.9170 k = 0.0000-0.0080-0.0361 ( 3233 PWs) bands (ev): 6.7480 7.6467 8.2639 9.0727 9.6201 9.6689 9.8195 9.9629 10.1191 10.5939 11.3444 11.7074 11.8334 12.0842 12.6384 12.9815 13.0740 13.1005 13.1547 13.2932 13.4021 13.6746 13.9439 14.1090 14.1799 14.2446 14.3462 14.3910 14.5034 14.5590 14.8399 15.2493 15.8679 16.1357 k = 0.0000 0.0000-0.0240 ( 3236 PWs) bands (ev): 6.2964 8.2740 8.2740 9.2380 9.3909 9.4655 10.0733 10.0733 10.2030 11.2094 11.2094 11.3857 11.9935 11.9935 12.8245 12.8253 12.9886 12.9895 13.0252 13.0252 13.6329 13.6693 13.6693 13.9535 13.9535 14.0202 14.0516 14.1277 14.5258 14.5258 14.7901 15.7831 16.0064 16.0064 k = 0.0000 0.0319 0.0000 ( 3201 PWs) bands (ev): 6.6547 7.9321 8.3205 8.8816 9.3079 9.5407 9.9087 10.0096 10.3583 10.3883 11.2464 11.4734 12.3725 12.3914 12.6442 12.8238 12.9748 13.0913 13.1133 13.4551 13.5671 13.7181 13.9450 14.1600 14.1970 14.2765 14.2970 14.4858 14.5537 14.6271 15.0360 15.6307 15.7401 15.8854 k = 0.0000-0.0080-0.0601 ( 3226 PWs) bands (ev): 7.0988 7.6388 7.9290 8.9115 9.2994 9.7480 9.8829 10.1422 10.2392 10.2616 10.9517 11.6987 12.1418 12.3430 12.4930 12.8447 13.1901 13.2040 13.3521 13.5302 13.5335 13.7521 13.7839 14.1104 14.3904 14.4887 14.5033 14.5641 14.6469 14.9379 15.0174 15.0718 15.5922 16.0121 k = 0.0000 0.0000-0.0481 ( 3234 PWs) bands (ev): 7.1816 7.6873 7.6873 9.0047 9.4630 9.7402 9.9338 10.0038 10.0038 10.7509 10.7509 11.8854 11.8855 12.1455 12.4355 13.0041 13.1518 13.1518 13.3593 13.3599 13.6219 13.9700 13.9700 14.1924 14.4239 14.4679 14.4679 14.4895 14.6012 14.6012 14.6793 14.9732 15.8699 16.1277 k = 0.0000-0.0479 0.0000 ( 3220 PWs) bands (ev): 7.4389 7.4389 7.7673 8.8927 9.2019 9.9032 9.9067 9.9067 10.3643 10.5652 10.5652 11.9133 11.9133 12.2727 12.6403 12.7717 13.1961 13.3478 13.3743 13.3743 13.6318 13.6320 13.8574 13.8574 14.5403 14.5403 14.6503 14.7876 14.7876 15.0825 15.2954 15.5013 15.7589 16.2627 k = 0.0160 0.0000 0.0000 ( 3241 PWs) bands (ev): 6.1244 8.9011 8.9012 9.2845 9.4769 9.5698 10.1015 10.1015 10.9676 11.0771 11.2835 11.2835 11.3800 12.6402 12.6402 12.6868 12.6868 12.7178 12.9052 12.9099 13.0588 13.2756 13.2756 13.3378 13.3378 14.4248 14.4315 14.5929 14.7286 14.7286 15.0037 15.6403 16.0548 16.1874 k = 0.0160 0.0080 0.0120 ( 3240 PWs) bands (ev): 6.2613 8.5871 8.9151 9.3717 9.4608 9.5346 9.9781 10.2694 10.6696 10.8325 11.1037 11.6858 11.8288 12.3159 12.3313 12.7148 12.7514 12.8091 12.9231 12.9376 12.9379 13.1229 13.2783 13.8516 13.8710 14.4035 14.4135 14.5767 14.6724 14.7632 14.7959 15.8482 15.9146 15.9778 k = 0.0160 0.0160 0.0240 ( 3233 PWs) bands (ev): 6.6572 7.9676 8.8805 9.2045 9.6220 9.7011 9.9992 10.1583 10.3491 10.4849 11.2335 11.8628 11.9980 12.2280 12.2902 12.6838 12.6939 12.8769 12.9092 12.9690 12.9769 13.2353 13.6051 14.2510 14.3631 14.4152 14.4164 14.4821 14.5931 14.6007 14.8037 15.5069 15.8210 16.0004 k = 0.0160-0.0239-0.0361 ( 3226 PWs) bands (ev): 7.2611 7.2611 8.9728 8.9728 9.9109 9.9109 10.0395 10.0395 10.1278 10.1279 11.4988 11.4988 12.1845 12.1845 12.5474 12.5474 12.7958 12.7958 12.9525 12.9525 13.1661 13.1661 14.1037 14.1037 14.3848 14.3848 14.3999 14.3999 14.6973 14.6973 14.9485 14.9485 15.9263 15.9263 k = 0.0160 0.0160 0.0000 ( 3230 PWs) bands (ev): 6.3102 8.5313 9.0733 9.2439 9.4068 9.5913 9.7058 10.3951 10.4580 10.8749 11.0777 11.4166 12.2716 12.5516 12.6063 12.6886 12.7349 12.8440 12.9305 12.9389 12.9606 13.1066 13.2961 13.8010 13.8509 14.4464 14.4510 14.5050 14.5664 14.8359 14.8725 15.6961 15.8960 16.0539 k = 0.0160 0.0239 0.0120 ( 3225 PWs) bands (ev): 6.6223 8.1307 8.9090 9.0752 9.5850 9.6287 9.7841 10.1818 10.4038 10.6479 11.0612 11.6101 12.1836 12.4787 12.5418 12.5811 12.7765 12.9375 12.9693 12.9748 13.1735 13.3361 13.5169 14.1936 14.2516 14.2942 14.4168 14.4774 14.5530 14.7561 14.8370 15.6073 15.7976 15.8672 k = 0.0160-0.0160-0.0481 ( 3225 PWs) bands (ev): 7.1609 7.5207 8.6125 9.1274 9.7013 9.8521 9.9526 10.1239 10.1332 10.4170 11.1492 11.7520 11.9991 12.2362 12.2905 12.7859 12.8442 12.8745 12.9526 13.0565 13.1854 13.6696 14.0035 14.0278 14.1982 14.3773 14.4956 14.5894 14.6629 14.7158 14.8126 15.1162 15.8708 15.9917 k = 0.0160-0.0080-0.0361 ( 3245 PWs) bands (ev): 6.9217 7.8374 8.4645 9.3004 9.7156 9.7977 9.8775 10.1180 10.2643 10.6389 11.3255 11.6598 11.7512 12.0175 12.1299 12.7880 12.8509 12.8602 12.9499 13.1077 13.1446 13.5522 13.6137 14.1330 14.3870 14.4725 14.5325 14.5757 14.6290 14.8766 14.8873 15.0744 15.8830 15.8909 k = 0.0160 0.0000-0.0240 ( 3239 PWs) bands (ev): 6.4763 8.4861 8.4861 9.4688 9.4876 9.6039 10.2011 10.2141 10.2141 11.2215 11.2216 11.3445 11.9271 11.9271 11.9965 12.7826 12.7826 12.8034 12.9921 13.0200 13.1653 13.1653 13.3114 14.2492 14.2731 14.2731 14.4198 14.4860 14.6713 14.8028 14.8028 15.7139 15.8675 15.8675 k = 0.0160 0.0319 0.0000 ( 3216 PWs) bands (ev): 6.8371 8.1099 8.4882 9.1273 9.4107 9.6774 9.9955 10.1010 10.4264 10.4621 11.2063 11.3861 12.1035 12.2757 12.6675 12.7533 12.7680 13.0307 13.0350 13.0779 13.2616 13.3940 14.0832 14.0867 14.2672 14.4037 14.4088 14.5898 14.6660 14.7089 14.8835 15.3733 15.7491 15.8701 k = 0.0160-0.0080-0.0601 ( 3224 PWs) bands (ev): 7.2790 7.8056 8.1029 9.1521 9.3997 9.8872 9.9848 10.2691 10.2979 10.3322 10.9667 11.6112 12.0528 12.0543 12.4904 12.7660 12.8918 13.0393 13.0433 13.2650 13.3940 13.5891 13.8371 14.0470 14.4471 14.5852 14.6041 14.6212 14.6993 14.7934 14.8363 15.0453 15.6931 15.9972 k = 0.0160 0.0000-0.0481 ( 3226 PWs) bands (ev): 7.3479 7.8715 7.8715 9.2463 9.5404 9.8370 10.0401 10.1508 10.1508 10.7891 10.7891 11.8049 11.8049 12.0817 12.1137 12.8638 12.9162 12.9254 12.9254 13.3226 13.4866 13.4866 13.9513 14.1934 14.2755 14.5031 14.6203 14.6203 14.6298 14.7427 14.9730 14.9730 15.6801 16.0263 k = 0.0160-0.0479 0.0000 ( 3208 PWs) bands (ev): 7.6135 7.6135 7.9323 9.1374 9.3045 10.0094 10.0350 10.0350 10.3886 10.6237 10.6237 11.8239 11.8239 12.0093 12.6344 12.7281 12.9733 13.1132 13.1190 13.1190 13.5673 13.6271 13.6271 13.9465 14.6278 14.7296 14.7296 14.7676 14.8014 14.8364 14.8364 14.8418 15.7395 15.8965 k = 0.0319 0.0000 0.0000 ( 3225 PWs) bands (ev): 6.6548 9.5427 9.5771 9.5771 9.9068 10.0083 10.3428 10.3428 10.5965 10.7436 11.2364 11.3012 11.3012 11.9544 12.0641 12.0641 12.2678 12.2678 12.3719 13.0922 13.3119 13.3119 13.3606 13.3606 13.5062 14.2764 14.5554 15.2280 15.2280 15.3331 15.6283 15.8389 15.8389 15.8983 k = 0.0319 0.0080 0.0120 ( 3225 PWs) bands (ev): 6.7841 9.1689 9.5623 9.6226 9.8895 9.9654 10.2952 10.4875 10.5627 10.9140 10.9416 11.2400 11.6789 12.0261 12.0381 12.0661 12.1638 12.2943 12.3499 12.7859 12.9978 13.0701 13.5113 13.9829 13.9938 14.2412 14.5640 15.1533 15.2049 15.2119 15.4030 15.4255 15.7448 15.8959 k = 0.0319 0.0160 0.0240 ( 3233 PWs) bands (ev): 7.1611 8.4693 9.4631 9.6493 9.8542 10.1312 10.3482 10.4702 10.5709 10.6074 11.0764 11.3897 11.5654 11.9332 12.1167 12.1726 12.1873 12.2756 12.2902 12.8141 12.9531 13.1658 13.4397 14.0035 14.4589 14.5668 14.5907 14.8954 14.9530 15.1149 15.1284 15.1901 15.9905 15.9947 k = 0.0319-0.0239-0.0361 ( 3230 PWs) bands (ev): 7.7486 7.7486 9.4840 9.4840 10.2032 10.2032 10.3709 10.3709 10.4234 10.4234 11.2757 11.2757 11.6476 11.6476 12.2084 12.2084 12.2086 12.2086 12.6477 12.6477 13.1887 13.1887 13.5317 13.5317 14.6815 14.6815 14.7203 14.7203 14.9362 14.9362 15.1303 15.1303 16.0525 16.0525 k = 0.0319 0.0160 0.0000 ( 3227 PWs) bands (ev): 6.8372 9.0746 9.6080 9.6791 9.7766 9.9846 9.9939 10.5007 10.6706 10.7421 10.8540 11.2346 11.7400 12.0244 12.1436 12.1924 12.2753 12.5979 12.6000 13.0355 13.1722 13.2749 13.3952 13.5893 13.5993 14.0833 14.6671 15.0652 15.1604 15.1850 15.3721 15.6665 15.7288 15.7835 k = 0.0319 0.0239 0.0120 ( 3226 PWs) bands (ev): 7.1395 8.5966 9.2992 9.6892 9.8814 9.9791 10.1435 10.4270 10.5701 10.7719 10.9040 11.3170 11.5887 12.1397 12.1665 12.2245 12.2927 12.6038 12.6078 12.9064 13.2315 13.3128 13.3210 13.8494 14.0291 14.0381 14.7612 14.7863 15.0690 15.1334 15.1537 15.3325 15.7977 16.0762 k = 0.0319-0.0160-0.0481 ( 3226 PWs) bands (ev): 7.6661 7.9678 9.0741 9.6645 10.0470 10.1600 10.2150 10.3958 10.4832 10.7846 10.9568 11.4354 11.4650 12.0335 12.0399 12.2104 12.2897 12.3321 12.5890 12.8770 12.9597 13.4385 13.6049 13.6706 14.3808 14.4179 14.5999 14.8736 14.9588 15.0836 15.0895 15.2561 15.8199 16.0921 k = 0.0319-0.0080-0.0361 ( 3226 PWs) bands (ev): 7.3922 8.3512 8.9925 9.8071 9.8943 10.0959 10.2644 10.5535 10.6818 10.7809 11.2391 11.2971 11.5538 11.6242 11.8536 12.1625 12.2129 12.2935 12.3327 12.7250 13.0276 13.0723 13.7601 14.1236 14.4365 14.6282 14.7461 14.8295 14.9009 15.0543 15.1051 15.3041 15.8188 15.9885 k = 0.0319 0.0000-0.0240 ( 3234 PWs) bands (ev): 6.9781 9.0536 9.0536 9.7020 10.0327 10.0638 10.1334 10.6177 10.6177 11.1484 11.2588 11.2588 11.3369 11.7494 11.7494 12.1092 12.1092 12.1731 12.3687 12.7435 12.7435 13.0946 13.6579 14.3552 14.4689 14.5443 14.5443 14.9642 15.1103 15.1125 15.2345 15.2345 15.7880 15.7880 k = 0.0319 0.0319 0.0000 ( 3217 PWs) bands (ev): 7.3478 8.5318 8.8853 9.6955 9.8271 9.9890 10.3172 10.3958 10.4574 10.6104 11.1608 11.2656 11.4880 11.9956 12.2253 12.2546 12.5501 12.8370 12.8439 12.9924 13.1232 13.2962 13.6527 13.8513 13.8775 13.8922 14.5681 14.9103 15.0550 15.0934 15.1143 15.2902 15.8937 15.8955 k = 0.0319-0.0080-0.0601 ( 3215 PWs) bands (ev): 7.7743 8.2098 8.5484 9.6435 9.8638 10.2073 10.2104 10.5023 10.5236 10.6070 11.1145 11.3880 11.4078 11.8106 12.2339 12.3232 12.4631 12.6071 12.7404 13.0350 13.1408 13.3472 13.4569 14.0346 14.1200 14.1828 14.3593 14.9933 15.0395 15.0900 15.0935 15.2527 15.8319 15.9502 k = 0.0319 0.0000-0.0481 ( 3221 PWs) bands (ev): 7.7767 8.3647 8.3647 9.7359 9.9169 10.0169 10.4383 10.5161 10.5161 10.9539 10.9539 11.3631 11.5993 11.5993 12.0197 12.2907 12.2907 12.3449 12.4501 12.9838 12.9838 13.2109 13.9999 14.0787 14.2212 14.3270 14.3532 14.9795 14.9795 15.0599 15.3000 15.3000 15.7287 15.9564 k = 0.0319-0.0479 0.0000 ( 3224 PWs) bands (ev): 8.0809 8.0809 8.3181 9.5899 9.8355 10.3068 10.3068 10.3212 10.4083 10.8832 10.8832 11.3846 11.5847 11.5847 12.2636 12.5241 12.5241 12.7875 12.9347 12.9877 13.2145 13.2145 13.3970 13.9313 14.0075 14.2356 14.4153 15.0419 15.0419 15.0997 15.1070 15.1070 15.9088 15.9088 k = 0.0479 0.0000 0.0000 ( 3205 PWs) bands (ev): 7.4392 9.8172 9.9088 10.0764 10.3897 10.3897 10.4644 10.5183 10.5183 10.5632 11.1320 11.5250 11.5250 11.6157 11.6157 11.7873 11.7873 11.9129 12.1815 13.3325 13.3325 13.3751 13.3795 13.3795 13.8573 14.3302 14.5435 14.7850 15.6620 15.6620 15.7534 15.7534 15.8980 15.8980 k = 0.0479 0.0080 0.0120 ( 3218 PWs) bands (ev): 7.5488 9.7776 9.7846 9.9729 10.1859 10.2725 10.5214 10.6201 10.6400 10.7587 11.1695 11.3487 11.4594 11.5571 11.7712 11.8834 11.9194 11.9502 12.1652 12.7436 12.7762 13.2314 13.8185 14.0410 14.0855 14.2114 14.5766 14.7797 15.4702 15.6576 15.7153 15.8103 15.8871 15.9439 k = 0.0479 0.0160 0.0240 ( 3227 PWs) bands (ev): 7.8718 9.0539 9.7702 10.0545 10.1530 10.4312 10.6192 10.6596 10.7871 10.8178 11.1591 11.2554 11.2574 11.5047 11.7493 11.8047 12.0271 12.1090 12.1126 12.7435 12.7645 12.9256 13.4864 13.8271 14.5446 14.6222 14.6686 14.9723 15.2358 15.4209 15.6688 15.7296 15.7867 16.0250 k = 0.0479-0.0239-0.0361 ( 3228 PWs) bands (ev): 8.3881 8.3881 9.8669 9.8669 10.4038 10.4038 10.7172 10.7172 10.8437 10.8437 11.0420 11.0420 11.3769 11.3769 11.7128 11.7128 12.0243 12.0243 12.5205 12.5205 13.0468 13.0468 13.2896 13.2896 14.6885 14.6885 15.0564 15.0564 15.1356 15.1356 15.6778 15.6778 15.8956 15.8956 k = 0.0479 0.0160 0.0000 ( 3217 PWs) bands (ev): 7.6137 9.5778 9.6264 10.0370 10.2093 10.3435 10.3498 10.5750 10.6219 10.6842 11.2107 11.3004 11.3006 11.6012 11.8236 12.0635 12.1435 12.2681 12.4516 13.1192 13.3050 13.3119 13.3602 13.4766 13.6273 14.0526 14.7323 14.8349 15.2309 15.6029 15.8174 15.8389 15.9042 15.9776 k = 0.0479 0.0239 0.0120 ( 3222 PWs) bands (ev): 7.8884 9.0516 9.5101 10.1674 10.2183 10.2856 10.3589 10.7070 10.7246 10.7413 11.0938 11.2815 11.2888 11.6842 11.7191 12.0967 12.1992 12.4648 12.5348 12.7790 12.9670 13.1976 13.3629 13.6177 13.9025 14.0639 14.8266 14.9833 15.0500 15.6068 15.6567 15.7590 15.8379 16.0366 k = 0.0479-0.0160-0.0481 ( 3224 PWs) bands (ev): 8.3648 8.4866 9.5026 9.9887 10.2157 10.5176 10.6284 10.6854 10.8734 10.9279 10.9526 11.2198 11.3151 11.5994 11.7689 11.9268 12.0178 12.0669 12.2903 12.7826 12.9838 13.0252 13.1651 13.6073 14.2729 14.5689 14.8045 14.9813 15.2996 15.3904 15.6363 15.6658 15.8656 15.9550 k = 0.0479-0.0080-0.0361 ( 3230 PWs) bands (ev): 8.0117 9.0078 9.5945 9.8752 10.1029 10.5746 10.6782 10.8888 10.9895 10.9980 11.1259 11.2192 11.3189 11.4956 11.4990 11.7788 11.8513 11.8557 12.0644 12.5425 12.6381 12.9991 13.6475 13.9425 14.3951 14.6634 14.9758 15.0517 15.1360 15.3933 15.6703 15.6834 15.8810 15.9709 k = 0.0479 0.0000-0.0240 ( 3225 PWs) bands (ev): 7.6876 9.7209 9.7209 9.8353 10.0059 10.3435 10.5713 10.7488 11.0106 11.0106 11.2563 11.4481 11.4481 11.5029 11.5029 11.5844 11.5844 11.8852 12.1424 12.4592 12.4592 13.1525 13.9700 14.1640 14.4676 14.6022 14.7075 14.7075 15.4242 15.5799 15.5799 15.8009 15.8009 15.8040 k = 0.0479 0.0319 0.0000 ( 3222 PWs) bands (ev): 8.0809 8.9021 9.2317 10.0945 10.1025 10.3077 10.3756 10.6926 10.8731 10.8825 10.9818 11.2823 11.4566 11.5848 11.7256 12.0028 12.5238 12.6403 12.6858 13.2146 13.2669 13.2759 13.2936 13.3158 13.3370 13.7237 14.7313 15.0415 15.1093 15.5736 15.5986 15.8433 15.9078 16.0494 k = 0.0479-0.0080-0.0601 ( 3216 PWs) bands (ev): 8.4546 8.6038 9.0511 9.9945 10.0647 10.4638 10.4917 10.6910 10.8618 11.0793 11.1610 11.2804 11.4399 11.5771 11.8058 11.8294 12.1224 12.3596 12.6622 12.9293 12.9660 13.0109 13.2566 13.6794 13.8584 14.0299 14.5671 15.2261 15.3525 15.5053 15.5876 15.6368 15.8355 15.9684 k = 0.0479 0.0000-0.0481 ( 3226 PWs) bands (ev): 8.2747 8.9878 8.9878 9.9179 10.0749 10.6938 10.7032 10.7032 10.7257 11.2076 11.3109 11.3109 11.5232 11.5232 11.6350 11.6350 11.8917 11.9932 12.0740 12.6900 12.6900 13.0257 13.6695 13.9514 13.9718 14.5059 14.5289 15.3450 15.3450 15.5463 15.5463 15.6253 15.8819 15.8819 k = 0.0479-0.0479 0.0000 ( 3184 PWs) bands (ev): 8.6589 8.6829 8.6829 9.9935 10.0045 10.4333 10.4333 10.6830 10.8662 11.2490 11.2490 11.2839 11.4934 11.4934 11.7726 11.9034 11.9034 12.7727 12.9462 12.9462 13.1549 13.1771 13.2697 13.3318 13.4001 14.0041 14.4794 15.3947 15.3947 15.5530 15.5530 15.5679 15.7136 15.7136 k = 0.0639 0.0000 0.0000 ( 3210 PWs) bands (ev): 8.3209 9.1995 9.9148 10.2087 10.3503 10.3503 10.3603 10.5018 10.6844 10.6844 11.2449 11.3001 11.3001 11.4732 11.6008 11.6008 12.4523 12.4523 13.3047 13.3047 13.4550 13.4766 13.4766 13.7188 13.7215 14.1941 14.3009 15.3776 15.6059 15.6059 15.8851 15.9038 15.9038 16.4824 k = 0.0639 0.0080 0.0120 ( 3222 PWs) bands (ev): 8.3938 9.2572 10.0111 10.0144 10.2652 10.3869 10.3899 10.3992 10.5627 10.7854 11.1590 11.2778 11.4406 11.5524 11.5966 11.8752 12.3494 12.3605 12.8199 12.8856 13.2395 13.5340 13.6237 14.0266 14.1551 14.3375 14.4805 15.0920 15.3966 15.8379 15.8847 15.9386 15.9998 16.3058 k = 0.0639 0.0160 0.0240 ( 3225 PWs) bands (ev): 8.6129 9.4366 9.4635 10.0969 10.2949 10.3491 10.4188 10.4252 10.7216 10.8259 10.9956 11.1484 11.3329 11.5649 11.7514 11.9335 12.1872 12.6818 12.7631 12.8137 12.8746 13.1850 13.3523 14.3288 14.4586 14.4972 14.8130 14.8542 15.1932 15.8492 16.0818 16.0868 16.1163 16.1565 k = 0.0639-0.0239-0.0361 ( 3236 PWs) bands (ev): 8.9753 8.9753 9.7327 9.7327 10.3887 10.3887 10.6513 10.6513 10.7003 10.7003 10.9346 10.9346 11.3521 11.3521 11.8236 11.8236 12.5055 12.5055 12.9188 12.9188 12.9904 12.9904 13.4644 13.4644 14.5930 14.5930 15.0128 15.0128 15.4031 15.4031 16.2582 16.2582 16.3052 16.3052 k = 0.0639 0.0160 0.0000 ( 3223 PWs) bands (ev): 8.4885 9.2539 9.7772 9.9497 9.9854 10.3180 10.4640 10.5254 10.5863 10.6029 11.2050 11.2121 11.3860 11.7396 11.9629 12.1920 12.4600 12.5983 13.0484 13.0772 13.1720 13.2619 13.5860 13.5885 13.7963 14.5931 14.7078 14.9156 15.1638 15.8698 15.9168 15.9386 16.0809 16.3056 k = 0.0639 0.0239 0.0120 ( 3225 PWs) bands (ev): 8.7139 9.2945 9.3596 9.9319 10.0852 10.2066 10.4695 10.5990 10.6587 10.7185 11.0685 11.1115 11.4222 11.9224 11.9723 12.4665 12.4804 12.6239 12.6357 12.8802 13.0090 13.1166 13.3575 13.9934 14.2011 14.3075 14.7824 14.9806 15.0631 15.9528 16.0240 16.0240 16.0956 16.1898 k = 0.0639-0.0160-0.0481 ( 3231 PWs) bands (ev): 8.8811 9.0742 9.5846 9.8593 10.0004 10.3929 10.5803 10.6967 10.7863 10.8869 10.9022 10.9561 11.4649 11.4889 11.8623 12.2099 12.2277 12.6941 12.7370 12.9597 12.9667 12.9686 13.3642 13.5863 14.2503 14.8063 14.9242 14.9605 15.2567 15.6328 16.1677 16.2779 16.2914 16.3970 k = 0.0639-0.0080-0.0361 ( 3216 PWs) bands (ev): 8.5882 9.5527 9.5628 9.8736 10.1379 10.4357 10.5934 10.7984 10.8110 10.8901 11.0075 11.0883 11.0941 11.4711 11.4846 11.9491 12.1091 12.3709 12.8388 12.8599 12.8925 13.1136 13.3556 14.2207 14.2575 14.6026 14.9532 15.2195 15.4232 15.4333 15.9655 16.2483 16.2719 16.2775 k = 0.0639 0.0000-0.0240 ( 3229 PWs) bands (ev): 8.4263 9.3585 10.0548 10.0548 10.2601 10.2872 10.3125 10.6925 10.8183 10.8183 11.1586 11.1586 11.2110 11.5043 11.5043 11.8742 12.0281 12.0281 12.7641 12.7641 13.0793 13.4535 13.7165 14.1622 14.4274 14.6684 14.6684 14.7962 15.6722 15.6722 15.8940 15.9836 16.0789 16.0789 k = 0.0639 0.0319 0.0000 ( 3218 PWs) bands (ev): 8.8853 9.0742 9.3314 9.7067 10.0893 10.2075 10.5047 10.5801 10.6110 10.8850 11.1610 11.2423 11.2659 12.0327 12.2245 12.2710 12.6887 12.7348 12.8897 12.9302 13.0661 13.1235 13.2083 13.7998 13.8361 13.9630 14.8388 15.0964 15.2898 15.8933 15.9843 16.0361 16.2002 16.3452 k = 0.0639-0.0080-0.0601 ( 3227 PWs) bands (ev): 8.8341 9.1458 9.3882 9.7142 10.0031 10.2855 10.4857 10.5934 10.7509 11.0193 11.1227 11.1442 11.4726 11.8730 12.0222 12.3528 12.5341 12.5568 12.5760 12.7533 12.9981 13.1059 13.3892 13.6292 13.9913 14.3089 14.7254 15.3498 15.4554 15.7187 16.0217 16.0425 16.1671 16.3873 k = 0.0639 0.0000-0.0481 ( 3232 PWs) bands (ev): 8.6600 9.5026 9.5026 9.7574 9.8803 10.4710 10.6282 10.6282 10.8719 10.9285 10.9285 11.3146 11.3146 11.5579 11.9283 12.0186 12.0186 12.4031 12.7546 12.7714 13.0251 13.0251 13.2695 13.9557 14.1218 14.6132 14.8860 15.3900 15.3900 15.6690 15.6690 16.1718 16.3889 16.3890 k = 0.0639-0.0479 0.0000 ( 3228 PWs) bands (ev): 8.8263 9.2316 9.2317 9.6041 10.0926 10.3755 10.3756 10.4175 10.8734 10.8734 11.3070 11.4560 11.4560 11.9971 12.0039 12.0039 12.5968 12.7152 12.7361 12.8409 12.9693 13.2936 13.2936 13.6644 13.8723 13.8790 14.7195 15.6010 15.6010 15.8433 15.8433 16.0490 16.0490 16.3906 k = 0.0798 0.0000 0.0000 ( 3242 PWs) bands (ev): 8.8082 9.0580 9.7701 10.0334 10.0951 10.0951 10.1068 10.6926 10.6926 10.8332 10.9813 10.9813 11.1647 11.6737 11.7253 11.7253 13.1716 13.2682 13.2682 13.3154 13.3154 13.7245 13.7245 13.8443 13.9911 14.0415 15.4363 15.5771 15.5771 15.6306 16.2216 16.2216 16.3329 16.4866 k = 0.0798 0.0080 0.0120 ( 3231 PWs) bands (ev): 8.8884 9.0936 9.8824 9.8846 10.0991 10.1710 10.1794 10.3270 10.5490 10.6923 11.0849 11.1438 11.2142 11.6981 11.9029 11.9931 12.5674 12.6679 13.0749 13.4582 13.4657 13.7138 14.0092 14.1524 14.1703 14.3564 15.1902 15.3437 15.7833 15.8433 15.9406 16.2560 16.3583 16.4943 k = 0.0798 0.0160 0.0240 ( 3226 PWs) bands (ev): 9.1182 9.2050 9.6649 9.8593 10.0475 10.1849 10.2800 10.3499 10.3771 10.5808 10.9015 11.2339 11.4354 11.4885 11.9976 12.0341 12.3316 12.7369 12.9089 13.2353 13.5877 13.6711 14.3801 14.4172 14.5693 14.5930 14.8650 14.9244 15.0931 16.1703 16.2251 16.2724 16.3957 16.6249 k = 0.0798-0.0239-0.0361 ( 3232 PWs) bands (ev): 9.4016 9.4016 9.4625 9.4625 10.0974 10.0974 10.4757 10.4757 10.5471 10.5471 10.8369 10.8369 11.5062 11.5062 11.8357 11.8357 12.5809 12.5809 13.4660 13.4660 13.6509 13.6509 14.0451 14.0451 14.5152 14.5152 14.8214 14.8214 15.6462 15.6462 16.5037 16.5037 16.6126 16.6126 k = 0.0798 0.0160 0.0000 ( 3229 PWs) bands (ev): 8.9265 9.2442 9.6962 9.8166 9.8274 10.1296 10.2064 10.2075 10.5051 10.8764 11.0777 11.2419 11.4160 11.4880 12.0315 12.2544 12.8895 12.9593 12.9928 13.1078 13.2102 13.8766 13.8928 13.9636 14.4491 14.8715 14.9492 15.1181 15.6958 15.8985 15.9863 16.1991 16.3520 16.4823 k = 0.0798 0.0239 0.0120 ( 3230 PWs) bands (ev): 9.1182 9.3955 9.4336 9.6314 9.9039 9.9679 10.2497 10.3963 10.6628 10.7356 10.9711 10.9830 11.3901 11.8158 12.1140 12.4257 12.5061 12.7083 12.8673 13.2223 13.2918 13.9034 14.2419 14.2625 14.4751 14.7747 14.9283 15.0979 15.1314 16.0412 16.1686 16.2915 16.3646 16.5287 k = 0.0798-0.0160-0.0481 ( 3229 PWs) bands (ev): 9.1279 9.4366 9.5603 9.6493 9.7021 10.2947 10.4259 10.4704 10.6033 10.6704 10.7209 11.0769 11.3902 11.3952 11.9992 12.1719 12.2365 12.8440 13.3529 13.4407 13.5929 13.6694 13.6697 14.3298 14.3765 14.7187 14.9535 15.1298 15.2130 15.8488 16.3826 16.4309 16.4484 16.7911 k = 0.0798-0.0080-0.0361 ( 3226 PWs) bands (ev): 9.0027 9.2404 9.7960 9.8428 9.9362 10.3680 10.4211 10.4565 10.5906 10.6737 10.7350 10.9960 11.1943 11.5933 11.6277 11.9729 12.4857 12.5181 13.0900 13.3166 13.5965 13.7900 14.2368 14.2597 14.4564 14.5021 14.8300 15.2168 15.3707 15.8558 16.0001 16.5368 16.6349 16.6755 k = 0.0798 0.0000-0.0240 ( 3214 PWs) bands (ev): 9.0013 9.0021 9.9891 9.9891 10.1469 10.1793 10.2969 10.3044 10.6854 10.6854 10.8730 10.8730 11.2876 11.7683 11.7683 12.0679 12.0679 12.5149 12.9051 13.6084 13.6084 13.6451 14.0356 14.1882 14.5687 14.5687 14.8656 15.3562 15.6400 15.6400 16.0663 16.3203 16.4900 16.4900 k = 0.0798 0.0319 0.0000 ( 3220 PWs) bands (ev): 9.1280 9.2539 9.4115 9.6078 9.8374 9.9495 10.3186 10.5855 10.7418 10.7719 10.8543 10.9575 11.2362 12.0233 12.1037 12.6290 12.6674 12.7534 12.8734 13.1397 13.3968 13.5870 14.0865 14.1842 14.4087 14.8859 14.9164 15.1870 15.6658 15.9016 16.1465 16.3064 16.3738 16.5882 k = 0.0798-0.0080-0.0601 ( 3233 PWs) bands (ev): 8.9436 9.4149 9.5042 9.6649 9.7171 10.1312 10.4620 10.4644 10.7039 10.7546 10.8696 10.8931 11.4358 11.7740 12.0899 12.3279 12.5034 12.7923 12.8543 13.1879 13.4979 13.6643 13.9938 14.3489 14.4692 14.5607 14.8592 15.4747 15.6054 15.9895 16.1618 16.2457 16.4981 16.5632 k = 0.0798 0.0000-0.0481 ( 3232 PWs) bands (ev): 8.9023 9.4434 9.6029 9.7702 9.7702 10.4307 10.4307 10.5284 10.6553 10.6601 10.6601 11.2548 11.2548 11.3665 12.0809 12.1138 12.1139 12.5311 13.0656 13.6028 13.6649 13.8283 13.8283 14.0145 14.3758 14.6437 15.2449 15.4203 15.4203 15.7326 15.7326 16.4615 16.5856 16.9306 k = 0.0798-0.0479 0.0000 ( 3228 PWs) bands (ev): 8.8823 9.3087 9.6262 9.6262 9.7090 10.2089 10.2089 10.5755 10.5755 10.7453 10.9846 11.2097 11.2097 12.1451 12.1451 12.3919 12.5426 12.6442 12.8237 12.9320 13.4401 14.0541 14.0541 14.1508 14.1592 14.4881 15.0354 15.8187 15.8187 16.1666 16.2838 16.2838 16.3367 16.3367 k =-0.0958 0.0000 0.0000 ( 3262 PWs) bands (ev): 8.6745 9.3535 9.7158 9.9714 9.9723 9.9941 9.9941 10.6830 10.6830 10.8657 10.8657 11.0547 11.1003 11.7474 11.7722 11.7722 13.0702 13.3314 13.3314 13.4008 13.4008 13.7283 13.8515 14.0062 14.0062 14.1877 15.5428 15.5715 15.5715 16.1772 16.4262 16.4262 16.6718 16.9015 k =-0.0958 0.0080 0.0120 ( 3246 PWs) bands (ev): 8.7600 9.3808 9.7981 9.8347 10.0284 10.0475 10.0825 10.3289 10.4515 10.6845 11.0252 11.1612 11.1801 11.7758 12.0177 12.0224 12.5822 12.7452 13.0218 13.4158 13.8483 13.9913 14.0612 14.1104 14.1436 14.3628 15.3319 15.8062 15.8383 16.0182 16.3119 16.4034 16.4643 16.5611 k =-0.0958 0.0160 0.0240 ( 3230 PWs) bands (ev): 9.0013 9.4693 9.7365 9.7575 9.9170 10.1466 10.1801 10.2015 10.3038 10.4715 10.8711 11.3451 11.3632 11.5575 11.9963 12.0203 12.4496 12.7545 12.9912 13.3125 13.9579 14.0801 14.3523 14.4229 14.4845 14.8649 14.8864 15.0637 15.3582 16.1748 16.3205 16.4072 16.5925 16.8143 k =-0.0958-0.0239-0.0361 ( 3224 PWs) bands (ev): 9.3552 9.3552 9.6386 9.6386 9.8697 9.8697 10.3674 10.3674 10.4976 10.4976 10.8403 10.8403 11.6491 11.6491 11.6979 11.6979 12.6555 12.6555 13.7404 13.7404 13.7753 13.7753 14.4886 14.4886 14.4915 14.4915 14.7605 14.7605 15.6505 15.6505 16.7327 16.7327 16.8696 16.8696 k =-0.0958 0.0160 0.0000 ( 3254 PWs) bands (ev): 8.8082 9.5701 9.5906 9.7700 9.8357 10.0343 10.0926 10.1059 10.4180 10.9676 11.0780 11.3065 11.3799 11.3847 11.9957 12.2634 12.8407 12.9037 12.9881 13.0607 13.6668 13.8798 14.0066 14.4169 14.4270 15.0025 15.1036 15.4369 15.6400 15.9893 16.2926 16.3890 16.4884 16.5060 k =-0.0958 0.0239 0.0120 ( 3232 PWs) bands (ev): 9.0201 9.4624 9.4793 9.7850 9.7863 9.9306 10.1425 10.3169 10.5479 10.5791 11.0053 11.1435 11.2944 11.7310 12.1262 12.4011 12.4668 12.7446 12.8242 13.2888 13.6518 14.3888 14.4535 14.4841 14.4841 14.8289 14.8902 15.1121 15.6786 16.1476 16.1815 16.4653 16.5319 16.6609 k =-0.0958-0.0160-0.0481 ( 3232 PWs) bands (ev): 9.2468 9.3585 9.4434 9.5411 10.0325 10.1337 10.2597 10.3132 10.5291 10.6546 10.6917 11.1485 11.3380 11.3664 12.0819 12.1140 12.1723 12.8636 13.4542 13.6599 13.6632 14.0168 14.1936 14.5013 14.6337 14.7982 14.9631 15.1130 15.2453 15.8936 16.4625 16.4628 16.5848 16.7755 k =-0.0958-0.0080-0.0361 ( 3220 PWs) bands (ev): 9.1205 9.1814 9.7288 9.7924 9.9207 10.3293 10.3379 10.3470 10.4865 10.6205 10.6630 10.9303 11.2524 11.6415 11.7212 12.0126 12.4566 12.5335 13.1953 13.5970 13.9248 14.1759 14.3271 14.3395 14.6248 14.7238 14.7704 15.1735 15.3648 15.9767 16.0143 16.6664 16.7093 16.7876 k =-0.0958 0.0000-0.0240 ( 3210 PWs) bands (ev): 8.8749 9.2387 9.9183 9.9183 10.1338 10.1347 10.1374 10.2035 10.6940 10.6940 10.7250 10.7250 11.3861 11.8912 11.8912 12.0748 12.0748 12.8246 12.8250 13.6330 13.9738 13.9738 14.0174 14.0556 14.5056 14.5056 15.5917 15.5938 15.6290 15.6290 16.2067 16.5083 16.5357 16.7091 k =-0.0958 0.0319 0.0000 ( 3236 PWs) bands (ev): 9.1379 9.1994 9.3053 9.7090 9.9146 10.0078 10.2095 10.5008 10.5963 10.7440 10.7458 10.9841 11.2381 11.9531 12.0096 12.5426 12.6343 12.7283 12.9299 13.4427 13.5089 13.7227 14.1511 14.7716 14.8000 14.8424 15.3345 15.3799 15.8978 15.9274 16.1673 16.5324 16.5596 16.5678 k =-0.0958-0.0080-0.0601 ( 3224 PWs) bands (ev): 8.9845 9.2931 9.5121 9.5383 10.0871 10.1337 10.1499 10.3549 10.6759 10.7515 10.8014 10.8274 11.4252 11.7400 12.0374 12.2400 12.5004 12.8090 12.8672 13.4500 13.5650 13.8842 14.5684 14.6118 14.7370 14.7938 14.9523 15.6448 15.6704 16.1400 16.2758 16.3474 16.6381 16.6686 k =-0.0958 0.0000-0.0481 ( 3246 PWs) bands (ev): 9.0054 9.3221 9.4637 9.8354 9.8354 10.3429 10.3429 10.5569 10.5576 10.5717 10.5717 11.2555 11.2555 11.3021 12.1437 12.1437 12.1457 12.4359 13.0041 14.0538 14.0561 14.1661 14.1661 14.1921 14.4932 14.6769 15.3179 15.4234 15.4234 15.8069 15.8069 16.5123 16.6787 16.9932 k =-0.0958-0.0479 0.0000 ( 3212 PWs) bands (ev): 8.8934 9.2027 9.5768 9.8171 9.8171 10.0759 10.0759 10.4650 10.4650 10.8700 10.8705 11.1309 11.1309 12.1832 12.1832 12.2731 12.4422 12.6404 12.7716 13.3618 13.3644 14.1211 14.3327 14.3327 14.6542 15.0821 15.2934 16.1653 16.1653 16.1928 16.2376 16.2376 16.5772 16.7186 the Fermi energy is 14.9317 ev ! total energy = -346.21709373 Ry Harris-Foulkes estimate = -346.21709373 Ry estimated scf accuracy < 7.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 92.19370362 Ry hartree contribution = 16.12734076 Ry xc contribution = -195.45686439 Ry ewald contribution = -259.07124321 Ry smearing contrib. (-TS) = -0.01003051 Ry convergence has been achieved in 20 iterations Writing output data file L1_0U_1_4.save init_run : 4.28s CPU 4.36s WALL ( 1 calls) electrons : 58.97s CPU 60.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.93s WALL ( 1 calls) potinit : 0.76s CPU 0.77s WALL ( 1 calls) Called by electrons: c_bands : 31.34s CPU 32.43s WALL ( 21 calls) sum_band : 15.72s CPU 15.97s WALL ( 21 calls) v_of_rho : 1.20s CPU 1.16s WALL ( 21 calls) newd : 10.90s CPU 10.97s WALL ( 21 calls) mix_rho : 0.09s CPU 0.12s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.45s WALL ( 516 calls) cegterg : 28.78s CPU 29.55s WALL ( 252 calls) Called by *egterg: h_psi : 16.96s CPU 17.37s WALL ( 1000 calls) s_psi : 1.30s CPU 1.34s WALL ( 1000 calls) g_psi : 0.09s CPU 0.12s WALL ( 736 calls) cdiaghg : 7.92s CPU 8.00s WALL ( 976 calls) Called by h_psi: add_vuspsi : 1.39s CPU 1.38s WALL ( 1000 calls) General routines calbec : 2.04s CPU 2.08s WALL ( 1252 calls) cft3s : 15.15s CPU 15.88s WALL ( 54220 calls) interpolate : 0.05s CPU 0.11s WALL ( 42 calls) davcio : 1.13s CPU 0.92s WALL ( 768 calls) Parallel routines fft_scatter : 3.95s CPU 4.22s WALL ( 54220 calls) PWSCF : 1m 3.71s CPU time, 1m11.80s WALL time This run was terminated on: 13:47:27 17Apr2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=