Running Quantum Espresso 4.1.2 Program PWSCF v.4.1.2 starts ... Today is 15Apr2010 at 13:19: 3 Parallel version (MPI) Number of processors in use: 32 K-points division: npool = 8 R & G space division: proc/pool = 4 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 0.2500 0.2500) This is a supercell, fractional translation are disabled Planes per process (thick) : nr3 = 80 npp = 20 ncplane = 2880 Planes per process (smooth): nr3s= 54 npps= 14 ncplanes= 1296 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 13 210 6467 65 1110 4 20 519 25506 13 210 6459 64 1111 tot 80 2079 102031 54 839 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) 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 0.0000000 0.0000000 ) 2 Ir tau( 2) = ( 0.0000000 5.2194786 0.0000000 ) 3 Ir tau( 3) = ( 0.0000000 15.6584357 0.0000000 ) 4 Ir tau( 4) = ( 0.0000000 10.4389571 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: ( 24, 54, 54) 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 9.10 secs per-process dynamical memory: 22.0 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 23.80 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 37.20 secs total energy = -345.27911612 Ry Harris-Foulkes estimate = -346.73368660 Ry estimated scf accuracy < 8.27363628 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 51.63 secs total energy = -346.18298629 Ry Harris-Foulkes estimate = -346.28441582 Ry estimated scf accuracy < 0.59337326 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 58.97 secs total energy = -346.19700926 Ry Harris-Foulkes estimate = -346.21412839 Ry estimated scf accuracy < 0.09705247 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.8 total cpu time spent up to now is 69.42 secs total energy = -346.21623594 Ry Harris-Foulkes estimate = -346.21660973 Ry estimated scf accuracy < 0.00644055 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 80.70 secs total energy = -346.21660956 Ry Harris-Foulkes estimate = -346.21768518 Ry estimated scf accuracy < 0.00710728 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.6 total cpu time spent up to now is 88.31 secs total energy = -346.21685460 Ry Harris-Foulkes estimate = -346.21697926 Ry estimated scf accuracy < 0.00070894 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 4.2 total cpu time spent up to now is 99.89 secs total energy = -346.21707543 Ry Harris-Foulkes estimate = -346.21709004 Ry estimated scf accuracy < 0.00023036 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 1.5 total cpu time spent up to now is 107.43 secs total energy = -346.21706479 Ry Harris-Foulkes estimate = -346.21708258 Ry estimated scf accuracy < 0.00015545 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 114.67 secs total energy = -346.21706294 Ry Harris-Foulkes estimate = -346.21707029 Ry estimated scf accuracy < 0.00004123 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 3.4 total cpu time spent up to now is 125.19 secs total energy = -346.21707045 Ry Harris-Foulkes estimate = -346.21707044 Ry estimated scf accuracy < 0.00000155 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 4.7 total cpu time spent up to now is 137.24 secs total energy = -346.21707088 Ry Harris-Foulkes estimate = -346.21707145 Ry estimated scf accuracy < 0.00000427 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 1.9 total cpu time spent up to now is 145.46 secs total energy = -346.21707088 Ry Harris-Foulkes estimate = -346.21707103 Ry estimated scf accuracy < 0.00000073 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.2 total cpu time spent up to now is 155.69 secs total energy = -346.21707103 Ry Harris-Foulkes estimate = -346.21707106 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 1.1 total cpu time spent up to now is 163.04 secs total energy = -346.21707103 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 172.70 secs total energy = -346.21707104 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 5.7E-09 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 3.4 total cpu time spent up to now is 181.52 secs total energy = -346.21707104 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-12, avg # of iterations = 1.1 total cpu time spent up to now is 188.81 secs total energy = -346.21707104 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 197.46 secs total energy = -346.21707104 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 4.4E-10 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-13, avg # of iterations = 3.4 total cpu time spent up to now is 208.40 secs total energy = -346.21707104 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-13, avg # of iterations = 1.1 total cpu time spent up to now is 215.66 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): 5.9375 8.6575 8.6575 9.1748 9.3455 9.3526 10.0034 10.0034 11.0545 11.0996 11.2846 11.2846 11.7471 12.7730 12.7730 12.8460 12.8470 13.0695 13.1576 13.1576 13.1770 13.1770 13.2685 13.2685 13.7316 13.8480 14.1871 14.3678 14.4767 14.4767 14.7098 15.5436 16.0728 16.1742 k = 0.0000 0.0080 0.0120 ( 3244 PWs) bands (ev): 6.0763 8.3664 8.6780 9.2494 9.2595 9.4079 9.8653 10.1551 10.7059 10.8110 11.1388 11.8733 12.1187 12.3912 12.4046 12.8469 12.8960 12.9152 13.0225 13.2125 13.2127 13.4338 13.7162 13.7349 13.8322 13.9382 13.9778 14.3248 14.3833 14.5914 14.7008 15.7545 15.9996 16.0377 k = 0.0000 0.0160 0.0240 ( 3228 PWs) bands (ev): 6.4761 7.7760 8.6590 9.0012 9.4857 9.6053 9.8790 10.0150 10.2958 10.4397 11.2874 11.9289 12.3454 12.4035 12.5153 12.7705 12.8041 12.9042 13.0190 13.2102 13.2691 13.6448 14.0021 14.0378 14.1237 14.1854 14.2203 14.2491 14.3250 14.6107 14.6705 15.7148 15.7309 16.0660 k = 0.0000-0.0239-0.0361 ( 3234 PWs) bands (ev): 7.0809 7.0809 8.7645 8.7645 9.7528 9.7528 9.9797 9.9797 10.0239 10.0239 11.5587 11.5587 12.6234 12.6234 12.6242 12.6242 12.7877 12.7877 13.1450 13.1450 13.4047 13.4047 14.1769 14.1769 14.2456 14.2456 14.4603 14.4603 14.5599 14.5599 14.8425 14.8425 15.7813 15.7813 k = 0.0000 0.0160 0.0000 ( 3237 PWs) bands (ev): 6.1242 8.3170 8.8250 9.0573 9.2834 9.4774 9.6032 10.3204 10.4085 10.8317 11.1645 11.6742 12.5979 12.7149 12.7186 12.7349 12.7901 12.9088 12.9350 12.9693 13.1709 13.3967 13.8476 13.8739 13.9300 13.9875 14.0408 14.2332 14.4314 14.5922 14.7175 15.6314 16.0554 16.2359 k = 0.0000 0.0239 0.0120 ( 3232 PWs) bands (ev): 6.4383 7.9426 8.7310 8.8377 9.4469 9.5204 9.6911 10.0823 10.3484 10.5520 11.1493 11.7905 12.4512 12.5586 12.5792 12.6668 12.9574 13.0020 13.1950 13.3031 13.4182 13.4333 13.8423 14.0155 14.1217 14.1827 14.2597 14.3628 14.4581 14.4778 14.7849 15.7262 15.7911 15.9145 k = 0.0000-0.0160-0.0481 ( 3235 PWs) bands (ev): 6.9778 7.3475 8.4256 8.9014 9.6020 9.6996 9.8357 10.0409 10.0656 10.2853 11.2119 11.8746 12.0808 12.3691 12.5301 12.9167 13.0655 13.0784 13.0937 13.3218 13.6032 13.7159 13.9514 14.1646 14.2759 14.3544 14.3751 14.4245 14.4674 14.6435 14.7417 15.1150 15.6815 15.9172 k = 0.0000-0.0080-0.0361 ( 3233 PWs) bands (ev): 6.7478 7.6465 8.2637 9.0723 9.6196 9.6689 9.8194 9.9627 10.1189 10.5936 11.3443 11.7074 11.8331 12.0840 12.6377 12.9811 13.0739 13.1003 13.1546 13.2931 13.4019 13.6741 13.9442 14.1082 14.1801 14.2449 14.3464 14.3912 14.5037 14.5593 14.8390 15.2495 15.8681 16.1359 k = 0.0000 0.0000-0.0240 ( 3236 PWs) bands (ev): 6.2962 8.2737 8.2737 9.2377 9.3910 9.4649 10.0732 10.0732 10.2029 11.2090 11.2090 11.3857 11.9935 11.9935 12.8237 12.8251 12.9885 12.9894 13.0249 13.0249 13.6328 13.6688 13.6688 13.9538 13.9538 14.0205 14.0519 14.1280 14.5261 14.5261 14.7893 15.7834 16.0066 16.0066 k = 0.0000 0.0319 0.0000 ( 3201 PWs) bands (ev): 6.6546 7.9316 8.3203 8.8812 9.3078 9.5405 9.9083 10.0089 10.3582 10.3886 11.2462 11.4731 12.3723 12.3908 12.6442 12.8237 12.9749 13.0912 13.1134 13.4542 13.5669 13.7179 13.9451 14.1595 14.1973 14.2757 14.2973 14.4861 14.5539 14.6265 15.0363 15.6309 15.7403 15.8858 k = 0.0000-0.0080-0.0601 ( 3226 PWs) bands (ev): 7.0987 7.6384 7.9288 8.9112 9.2994 9.7479 9.8823 10.1420 10.2395 10.2613 10.9514 11.6985 12.1417 12.3423 12.4930 12.8446 13.1899 13.2041 13.3517 13.5303 13.5332 13.7521 13.7832 14.1096 14.3907 14.4890 14.5033 14.5643 14.6469 14.9371 15.0177 15.0720 15.5925 16.0125 k = 0.0000 0.0000-0.0481 ( 3234 PWs) bands (ev): 7.1813 7.6871 7.6871 9.0044 9.4629 9.7396 9.9340 10.0036 10.0036 10.7506 10.7506 11.8852 11.8852 12.1455 12.4348 13.0041 13.1516 13.1516 13.3591 13.3597 13.6223 13.9692 13.9692 14.1922 14.4240 14.4681 14.4681 14.4898 14.6015 14.6015 14.6795 15.8701 16.1279 16.1279 k = 0.0000-0.0479 0.0000 ( 3220 PWs) bands (ev): 7.4388 7.4388 7.7669 8.8924 9.2018 9.9026 9.9065 9.9065 10.3646 10.5649 10.5649 11.9131 11.9131 12.2721 12.6403 12.7716 13.1962 13.3482 13.3741 13.3741 13.6315 13.6317 13.8565 13.8565 14.5405 14.5405 14.6506 14.7879 14.7879 15.2957 15.5015 15.7593 16.2629 16.2766 k = 0.0160 0.0000 0.0000 ( 3241 PWs) bands (ev): 6.1242 8.9008 8.9008 9.2844 9.4764 9.5695 10.1015 10.1015 10.9673 11.0770 11.2830 11.2830 11.3797 12.6401 12.6401 12.6868 12.6868 12.7177 12.9053 12.9097 13.0586 13.2751 13.2751 13.3380 13.3380 14.4248 14.4318 14.5922 14.7289 14.7289 15.0037 15.6407 16.0550 16.1876 k = 0.0160 0.0080 0.0120 ( 3240 PWs) bands (ev): 6.2612 8.5867 8.9147 9.3717 9.4606 9.5341 9.9780 10.2694 10.6694 10.8320 11.1037 11.6854 11.8283 12.3160 12.3313 12.7147 12.7513 12.8091 12.9226 12.9376 12.9377 13.1226 13.2780 13.8519 13.8708 14.4038 14.4135 14.5760 14.6726 14.7633 14.7962 15.8485 15.9149 15.9780 k = 0.0160 0.0160 0.0240 ( 3233 PWs) bands (ev): 6.6570 7.9673 8.8802 9.2043 9.6220 9.7006 9.9991 10.1580 10.3490 10.4846 11.2335 11.8628 11.9975 12.2276 12.2901 12.6837 12.6937 12.8768 12.9091 12.9687 12.9768 13.2350 13.6048 14.2512 14.3634 14.4154 14.4165 14.4813 14.5933 14.6008 14.8040 15.5072 15.8213 16.0006 k = 0.0160-0.0239-0.0361 ( 3226 PWs) bands (ev): 7.2609 7.2609 8.9726 8.9726 9.9106 9.9106 10.0393 10.0393 10.1277 10.1277 11.4989 11.4989 12.1840 12.1840 12.5473 12.5473 12.7956 12.7956 12.9523 12.9523 13.1658 13.1658 14.1032 14.1032 14.3851 14.3851 14.4002 14.4002 14.6975 14.6975 14.9486 14.9486 15.9265 15.9265 k = 0.0160 0.0160 0.0000 ( 3230 PWs) bands (ev): 6.3101 8.5308 9.0730 9.2437 9.4068 9.5908 9.7058 10.3952 10.4574 10.8748 11.0775 11.4164 12.2710 12.5516 12.6062 12.6883 12.7348 12.8441 12.9302 12.9387 12.9606 13.1062 13.2961 13.8013 13.8503 14.4464 14.4502 14.5052 14.5666 14.8362 14.8725 15.6965 15.8963 16.0541 k = 0.0160 0.0239 0.0120 ( 3225 PWs) bands (ev): 6.6222 8.1304 8.9089 9.0749 9.5850 9.6286 9.7836 10.1812 10.4039 10.6478 11.0611 11.6097 12.1831 12.4785 12.5417 12.5811 12.7764 12.9375 12.9691 12.9746 13.1731 13.3358 13.5169 14.1939 14.2511 14.2934 14.4169 14.4775 14.5533 14.7562 14.8373 15.6076 15.7979 15.8676 k = 0.0160-0.0160-0.0481 ( 3225 PWs) bands (ev): 7.1608 7.5204 8.6123 9.1271 9.7012 9.8519 9.9520 10.1240 10.1329 10.4168 11.1491 11.7516 11.9989 12.2357 12.2903 12.7859 12.8442 12.8743 12.9524 13.0564 13.1850 13.6694 14.0028 14.0277 14.1984 14.3776 14.4959 14.5897 14.6625 14.7161 14.8128 15.1164 15.8709 15.9919 k = 0.0160-0.0080-0.0361 ( 3245 PWs) bands (ev): 6.9215 7.8372 8.4643 9.3001 9.7153 9.7976 9.8774 10.1178 10.2641 10.6386 11.3254 11.6598 11.7509 12.0174 12.1293 12.7878 12.8507 12.8600 12.9499 13.1075 13.1441 13.5516 13.6135 14.1333 14.3873 14.4727 14.5327 14.5760 14.6283 14.8768 14.8873 15.0745 15.8832 15.8912 k = 0.0160 0.0000-0.0240 ( 3239 PWs) bands (ev): 6.4761 8.4858 8.4858 9.4685 9.4875 9.6035 10.2010 10.2140 10.2140 11.2211 11.2211 11.3445 11.9270 11.9270 11.9959 12.7825 12.7825 12.8033 12.9921 13.0199 13.1648 13.1648 13.3113 14.2495 14.2732 14.2732 14.4200 14.4862 14.6705 14.8030 14.8030 15.7141 15.8678 15.8678 k = 0.0160 0.0319 0.0000 ( 3216 PWs) bands (ev): 6.8370 8.1095 8.4881 9.1270 9.4106 9.6773 9.9951 10.1004 10.4267 10.4620 11.2061 11.3859 12.1029 12.2756 12.6674 12.7532 12.7681 13.0308 13.0348 13.0778 13.2609 13.3939 14.0825 14.0864 14.2673 14.4030 14.4092 14.5899 14.6662 14.7091 14.8839 15.3736 15.7494 15.8705 k = 0.0160-0.0080-0.0601 ( 3224 PWs) bands (ev): 7.2789 7.8052 8.1027 9.1518 9.3996 9.8871 9.9841 10.2689 10.2982 10.3319 10.9665 11.6110 12.0522 12.0542 12.4904 12.7660 12.8918 13.0391 13.0431 13.2649 13.3933 13.5891 13.8364 14.0471 14.4469 14.5855 14.6043 14.6205 14.6995 14.7937 14.8365 15.0456 15.6933 16.0221 k = 0.0160 0.0000-0.0481 ( 3226 PWs) bands (ev): 7.3476 7.8714 7.8714 9.2460 9.5403 9.8365 10.0401 10.1507 10.1507 10.7888 10.7888 11.8047 11.8047 12.0810 12.1137 12.8637 12.9161 12.9253 12.9253 13.3224 13.4860 13.4860 13.9516 14.1932 14.2757 14.5034 14.6206 14.6206 14.6301 14.7419 14.9731 14.9731 15.6804 16.0266 k = 0.0160-0.0479 0.0000 ( 3208 PWs) bands (ev): 7.6134 7.6134 7.9318 9.1371 9.3045 10.0087 10.0348 10.0348 10.3889 10.6233 10.6233 11.8237 11.8237 12.0087 12.6343 12.7281 12.9734 13.1133 13.1188 13.1188 13.5671 13.6264 13.6264 13.9466 14.6271 14.7297 14.7297 14.7680 14.8018 14.8367 14.8367 14.8416 15.7397 15.8968 k = 0.0319 0.0000 0.0000 ( 3225 PWs) bands (ev): 6.6547 9.5425 9.5768 9.5768 9.9064 10.0083 10.3428 10.3428 10.5960 10.7435 11.2360 11.3006 11.3006 11.9544 12.0641 12.0641 12.2675 12.2675 12.3717 13.0921 13.3116 13.3116 13.3609 13.3609 13.5064 14.2756 14.5556 15.2283 15.2283 15.3330 15.6286 15.8391 15.8391 15.8986 k = 0.0319 0.0080 0.0120 ( 3225 PWs) bands (ev): 6.7840 9.1686 9.5620 9.6225 9.8895 9.9650 10.2951 10.4873 10.5626 10.9135 10.9412 11.2397 11.6784 12.0260 12.0381 12.0660 12.1637 12.2942 12.3498 12.7856 12.9974 13.0699 13.5114 13.9831 13.9938 14.2404 14.5642 15.1535 15.2049 15.2122 15.4032 15.4258 15.7451 15.8961 k = 0.0319 0.0160 0.0240 ( 3233 PWs) bands (ev): 7.1609 8.4691 9.4629 9.6492 9.8540 10.1308 10.3480 10.4700 10.5704 10.6074 11.0762 11.3893 11.5650 11.9331 12.1167 12.1724 12.1872 12.2755 12.2900 12.8137 12.9529 13.1653 13.4396 14.0028 14.4591 14.5668 14.5910 14.8957 14.9532 15.1150 15.1285 15.1904 15.9907 15.9950 k = 0.0319-0.0239-0.0361 ( 3230 PWs) bands (ev): 7.7485 7.7485 9.4838 9.4838 10.2029 10.2029 10.3706 10.3706 10.4232 10.4232 11.2755 11.2755 11.6473 11.6473 12.2083 12.2083 12.2084 12.2084 12.6476 12.6476 13.1884 13.1884 13.5312 13.5312 14.6818 14.6818 14.7205 14.7205 14.9362 14.9362 15.1305 15.1305 16.0526 16.0526 k = 0.0319 0.0160 0.0000 ( 3227 PWs) bands (ev): 6.8371 9.0742 9.6079 9.6790 9.7763 9.9845 9.9934 10.5008 10.6700 10.7419 10.8539 11.2341 11.7394 12.0244 12.1435 12.1923 12.2752 12.5976 12.5998 13.0353 13.1720 13.2750 13.3951 13.5897 13.5988 14.0826 14.6674 15.0654 15.1607 15.1850 15.3724 15.6666 15.7291 15.7838 k = 0.0319 0.0239 0.0120 ( 3226 PWs) bands (ev): 7.1394 8.5962 9.2992 9.6891 9.8814 9.9789 10.1431 10.4268 10.5699 10.7718 10.9038 11.3166 11.5881 12.1396 12.1664 12.2244 12.2927 12.6038 12.6078 12.9062 13.2312 13.3125 13.3208 13.8487 14.0289 14.0383 14.7615 14.7865 15.0691 15.1338 15.1540 15.3327 15.7980 16.0763 k = 0.0319-0.0160-0.0481 ( 3226 PWs) bands (ev): 7.6660 7.9676 9.0740 9.6643 10.0468 10.1597 10.2149 10.3953 10.4830 10.7844 10.9567 11.4348 11.4646 12.0334 12.0398 12.2103 12.2897 12.3320 12.5888 12.8769 12.9593 13.4378 13.6045 13.6705 14.3811 14.4180 14.5999 14.8739 14.9590 15.0837 15.0898 15.2563 15.8202 16.0922 k = 0.0319-0.0080-0.0361 ( 3226 PWs) bands (ev): 7.3920 8.3511 8.9923 9.8069 9.8940 10.0957 10.2641 10.5533 10.6816 10.7805 11.2390 11.2966 11.5535 11.6242 11.8535 12.1624 12.2128 12.2934 12.3326 12.7245 13.0271 13.0721 13.7601 14.1231 14.4367 14.6285 14.7461 14.8297 14.9011 15.0545 15.1052 15.3043 15.8190 15.9887 k = 0.0319 0.0000-0.0240 ( 3234 PWs) bands (ev): 6.9779 9.0534 9.0534 9.7018 10.0326 10.0634 10.1332 10.6176 10.6176 11.1479 11.2584 11.2584 11.3368 11.7494 11.7494 12.1091 12.1091 12.1730 12.3685 12.7430 12.7430 13.0944 13.6580 14.3543 14.4691 14.5445 14.5445 14.9644 15.1104 15.1128 15.2348 15.2348 15.7883 15.7883 k = 0.0319 0.0319 0.0000 ( 3217 PWs) bands (ev): 7.3477 8.5314 8.8852 9.6954 9.8268 9.9889 10.3167 10.3960 10.4567 10.6103 11.1607 11.2652 11.4873 11.9955 12.2252 12.2545 12.5502 12.8367 12.8440 12.9923 13.1227 13.2962 13.6519 13.8506 13.8779 13.8921 14.5683 14.9106 15.0553 15.0935 15.1147 15.2904 15.8941 15.8958 k = 0.0319-0.0080-0.0601 ( 3215 PWs) bands (ev): 7.7742 8.2094 8.5484 9.6434 9.8635 10.2073 10.2102 10.5020 10.5235 10.6065 11.1141 11.3878 11.4071 11.8105 12.2338 12.3231 12.4631 12.6069 12.7404 13.0344 13.1408 13.3464 13.4569 14.0341 14.1203 14.1828 14.3595 14.9936 15.0397 15.0902 15.0938 15.2528 15.8322 15.9506 k = 0.0319 0.0000-0.0481 ( 3221 PWs) bands (ev): 7.7764 8.3646 8.3646 9.7358 9.9166 10.0166 10.4381 10.5160 10.5160 10.9535 10.9535 11.3624 11.5992 11.5992 12.0197 12.2906 12.2906 12.3448 12.4501 12.9831 12.9831 13.2107 14.0002 14.0788 14.2205 14.3272 14.3535 14.9797 14.9797 15.0602 15.3002 15.3002 15.7289 15.9567 k = 0.0319-0.0479 0.0000 ( 3224 PWs) bands (ev): 8.0808 8.0808 8.3176 9.5898 9.8352 10.3067 10.3067 10.3214 10.4076 10.8827 10.8827 11.3839 11.5846 11.5846 12.2635 12.5239 12.5239 12.7876 12.9348 12.9876 13.2138 13.2138 13.3968 13.9307 14.0078 14.2359 14.4153 15.0422 15.0422 15.1000 15.1072 15.1072 15.9092 15.9092 k = 0.0479 0.0000 0.0000 ( 3205 PWs) bands (ev): 7.4391 9.8166 9.9087 10.0767 10.3893 10.3893 10.4642 10.5183 10.5183 10.5629 11.1319 11.5245 11.5245 11.6156 11.6156 11.7868 11.7868 11.9127 12.1809 13.3329 13.3329 13.3750 13.3793 13.3793 13.8564 14.3304 14.5438 14.7852 15.6624 15.6624 15.7535 15.7535 15.8983 15.8983 k = 0.0479 0.0080 0.0120 ( 3218 PWs) bands (ev): 7.5487 9.7772 9.7843 9.9727 10.1861 10.2723 10.5212 10.6198 10.6399 10.7585 11.1694 11.3481 11.4590 11.5569 11.7712 11.8832 11.9190 11.9500 12.1647 12.7436 12.7760 13.2312 13.8178 14.0411 14.0856 14.2115 14.5768 14.7799 15.4705 15.6579 15.7156 15.8104 15.8873 15.9440 k = 0.0479 0.0160 0.0240 ( 3227 PWs) bands (ev): 7.8717 9.0537 9.7699 10.0543 10.1528 10.4313 10.6190 10.6594 10.7868 10.8176 11.1588 11.2554 11.2569 11.5046 11.7493 11.8045 12.0268 12.1089 12.1121 12.7430 12.7643 12.9254 13.4858 13.8271 14.5447 14.6224 14.6687 14.9724 15.2361 15.4211 15.6691 15.7298 15.7870 16.0253 k = 0.0479-0.0239-0.0361 ( 3228 PWs) bands (ev): 8.3879 8.3879 9.8666 9.8666 10.4036 10.4036 10.7172 10.7172 10.8434 10.8434 11.0418 11.0418 11.3768 11.3768 11.7126 11.7126 12.0239 12.0239 12.5204 12.5204 13.0462 13.0462 13.2895 13.2895 14.6887 14.6887 15.0566 15.0566 15.1357 15.1357 15.6780 15.6780 15.8959 15.8959 k = 0.0479 0.0160 0.0000 ( 3217 PWs) bands (ev): 7.6136 9.5774 9.6261 10.0368 10.2092 10.3435 10.3497 10.5749 10.6216 10.6838 11.2106 11.2998 11.3001 11.6010 11.8235 12.0635 12.1430 12.2677 12.4513 13.1190 13.3054 13.3116 13.3605 13.4765 13.6266 14.0526 14.7325 14.8352 15.2312 15.6033 15.8175 15.8390 15.9042 15.9779 k = 0.0479 0.0239 0.0120 ( 3222 PWs) bands (ev): 7.8883 9.0513 9.5099 10.1673 10.2181 10.2855 10.3588 10.7065 10.7244 10.7409 11.0934 11.2810 11.2887 11.6841 11.7190 12.0962 12.1992 12.4647 12.5349 12.7789 12.9666 13.1976 13.3622 13.6175 13.9026 14.0640 14.8269 14.9836 15.0501 15.6071 15.6569 15.7593 15.8381 16.0370 k = 0.0479-0.0160-0.0481 ( 3224 PWs) bands (ev): 8.3647 8.4864 9.5025 9.9885 10.2156 10.5174 10.6284 10.6851 10.8731 10.9278 10.9522 11.2194 11.3149 11.5993 11.7688 11.9268 12.0174 12.0668 12.2902 12.7825 12.9832 13.0249 13.1646 13.6073 14.2730 14.5691 14.8048 14.9815 15.2998 15.3907 15.6366 15.6660 15.8659 15.9553 k = 0.0479-0.0080-0.0361 ( 3230 PWs) bands (ev): 8.0115 9.0077 9.5943 9.8748 10.1027 10.5747 10.6778 10.8887 10.9893 10.9979 11.1258 11.2187 11.3188 11.4955 11.4990 11.7787 11.8509 11.8555 12.0640 12.5421 12.6375 12.9988 13.6470 13.9426 14.3953 14.6636 14.9760 15.0519 15.1362 15.3935 15.6705 15.6836 15.8813 15.9711 k = 0.0479 0.0000-0.0240 ( 3225 PWs) bands (ev): 7.6874 9.7207 9.7207 9.8348 10.0058 10.3437 10.5710 10.7486 11.0104 11.0104 11.2562 11.4478 11.4478 11.5028 11.5028 11.5841 11.5841 11.8850 12.1419 12.4589 12.4589 13.1522 13.9692 14.1641 14.4679 14.6024 14.7077 14.7077 15.4244 15.5801 15.5801 15.8012 15.8012 15.8042 k = 0.0479 0.0319 0.0000 ( 3222 PWs) bands (ev): 8.0809 8.9017 9.2316 10.0944 10.1025 10.3076 10.3755 10.6920 10.8729 10.8820 10.9814 11.2818 11.4565 11.5846 11.7255 12.0023 12.5236 12.6402 12.6857 13.2139 13.2668 13.2754 13.2932 13.3162 13.3372 13.7236 14.7316 15.0418 15.1095 15.5740 15.5988 15.8436 15.9081 16.0497 k = 0.0479-0.0080-0.0601 ( 3216 PWs) bands (ev): 8.4545 8.6034 9.0510 9.9943 10.0646 10.4637 10.4916 10.6904 10.8616 11.0792 11.1606 11.2799 11.4398 11.5769 11.8057 11.8289 12.1222 12.3596 12.6624 12.9287 12.9653 13.0107 13.2562 13.6794 13.8585 14.0301 14.5674 15.2263 15.3527 15.5055 15.5880 15.6370 15.8358 15.9687 k = 0.0479 0.0000-0.0481 ( 3226 PWs) bands (ev): 8.2744 8.9877 8.9877 9.9176 10.0748 10.6932 10.7031 10.7031 10.7257 11.2072 11.3107 11.3107 11.5227 11.5227 11.6348 11.6348 11.8915 11.9931 12.0740 12.6894 12.6894 13.0254 13.6690 13.9517 13.9719 14.5060 14.5292 15.3452 15.3452 15.5465 15.5465 15.6256 15.8823 15.8823 k = 0.0479-0.0479 0.0000 ( 3184 PWs) bands (ev): 8.6585 8.6829 8.6829 9.9934 10.0045 10.4332 10.4332 10.6822 10.8660 11.2489 11.2489 11.2833 11.4929 11.4929 11.7724 11.9033 11.9033 12.7728 12.9455 12.9455 13.1551 13.1770 13.2691 13.3322 13.4000 14.0042 14.4797 15.3950 15.3950 15.5533 15.5533 15.5682 15.7139 15.7139 k = 0.0639 0.0000 0.0000 ( 3210 PWs) bands (ev): 8.3207 9.1989 9.9151 10.2086 10.3502 10.3502 10.3601 10.5018 10.6840 10.6840 11.2447 11.2997 11.2997 11.4730 11.6007 11.6007 12.4521 12.4521 13.3052 13.3052 13.4541 13.4764 13.4764 13.7186 13.7210 14.1944 14.3011 15.3778 15.6063 15.6063 15.8856 15.9038 15.9038 16.5685 k = 0.0639 0.0080 0.0120 ( 3222 PWs) bands (ev): 8.3936 9.2566 10.0109 10.0147 10.2651 10.3868 10.3896 10.3990 10.5626 10.7849 11.1589 11.2776 11.4400 11.5523 11.5964 11.8750 12.3491 12.3604 12.8200 12.8854 13.2389 13.5337 13.6232 14.0268 14.1551 14.3378 14.4806 15.0922 15.3969 15.8382 15.8851 15.9385 15.9999 16.3060 k = 0.0639 0.0160 0.0240 ( 3225 PWs) bands (ev): 8.6127 9.4361 9.4633 10.0963 10.2952 10.3489 10.4186 10.4251 10.7216 10.8257 10.9955 11.1483 11.3331 11.5645 11.7510 11.9333 12.1870 12.6815 12.7631 12.8133 12.8743 13.1845 13.3519 14.3288 14.4588 14.4974 14.8131 14.8542 15.1935 15.8493 16.0822 16.0867 16.1166 16.1566 k = 0.0639-0.0239-0.0361 ( 3236 PWs) bands (ev): 8.9751 8.9751 9.7321 9.7321 10.3884 10.3884 10.6512 10.6512 10.7003 10.7003 10.9346 10.9346 11.3521 11.3521 11.8232 11.8232 12.5053 12.5053 12.9183 12.9183 12.9901 12.9901 13.4642 13.4642 14.5932 14.5932 15.0130 15.0130 15.4032 15.4032 16.2584 16.2584 16.3054 16.3054 k = 0.0639 0.0160 0.0000 ( 3223 PWs) bands (ev): 8.4884 9.2534 9.7768 9.9499 9.9853 10.3179 10.4639 10.5247 10.5863 10.6028 11.2047 11.2120 11.3858 11.7390 11.9630 12.1919 12.4597 12.5980 13.0488 13.0772 13.1718 13.2613 13.5855 13.5889 13.7962 14.5932 14.7080 14.9155 15.1642 15.8702 15.9171 15.9384 16.0809 16.3057 k = 0.0639 0.0239 0.0120 ( 3225 PWs) bands (ev): 8.7137 9.2942 9.3591 9.9319 10.0854 10.2060 10.4694 10.5989 10.6585 10.7184 11.0683 11.1113 11.4219 11.9226 11.9717 12.4664 12.4803 12.6238 12.6357 12.8798 13.0090 13.1161 13.3571 13.9937 14.2008 14.3075 14.7825 14.9809 15.0633 15.9532 16.0242 16.0243 16.0954 16.1900 k = 0.0639-0.0160-0.0481 ( 3231 PWs) bands (ev): 8.8809 9.0741 9.5841 9.8587 10.0002 10.3931 10.5801 10.6966 10.7861 10.8868 10.9022 10.9560 11.4645 11.4891 11.8623 12.2097 12.2272 12.6938 12.7368 12.9593 12.9663 12.9682 13.3639 13.5863 14.2505 14.8066 14.9242 14.9607 15.2569 15.6330 16.1679 16.2780 16.2915 16.3136 k = 0.0639-0.0080-0.0361 ( 3216 PWs) bands (ev): 8.5880 9.5526 9.5622 9.8732 10.1377 10.4355 10.5935 10.7982 10.8111 10.8899 11.0076 11.0881 11.0940 11.4711 11.4844 11.9488 12.1087 12.3705 12.8385 12.8595 12.8922 13.1134 13.3553 14.2208 14.2577 14.6029 14.9534 15.2197 15.4233 15.4336 15.9657 16.2485 16.2721 16.2778 k = 0.0639 0.0000-0.0240 ( 3229 PWs) bands (ev): 8.4261 9.3579 10.0545 10.0545 10.2603 10.2871 10.3123 10.6925 10.8180 10.8180 11.1584 11.1584 11.2110 11.5042 11.5042 11.8739 12.0279 12.0279 12.7639 12.7639 13.0788 13.4531 13.7160 14.1625 14.4277 14.6685 14.6685 14.7964 15.6725 15.6725 15.8941 15.9840 16.0790 16.0790 k = 0.0639 0.0319 0.0000 ( 3218 PWs) bands (ev): 8.8853 9.0738 9.3311 9.7067 10.0894 10.2068 10.5045 10.5801 10.6109 10.8849 11.1609 11.2422 11.2654 12.0327 12.2244 12.2705 12.6885 12.7347 12.8901 12.9300 13.0657 13.1230 13.2083 13.8001 13.8356 13.9629 14.8392 15.0965 15.2900 15.8937 15.9846 16.0364 16.1998 16.3920 k = 0.0639-0.0080-0.0601 ( 3227 PWs) bands (ev): 8.8337 9.1457 9.3880 9.7142 10.0025 10.2854 10.4854 10.5933 10.7508 11.0192 11.1226 11.1441 11.4722 11.8728 12.0223 12.3526 12.5337 12.5565 12.5761 12.7529 12.9979 13.1055 13.3887 13.6293 13.9916 14.3089 14.7258 15.3500 15.4556 15.7189 16.0219 16.0428 16.1674 16.3869 k = 0.0639 0.0000-0.0481 ( 3232 PWs) bands (ev): 8.6597 9.5025 9.5025 9.7568 9.8802 10.4707 10.6282 10.6282 10.8719 10.9283 10.9283 11.3145 11.3145 11.5581 11.9284 12.0182 12.0182 12.4026 12.7545 12.7709 13.0247 13.0247 13.2692 13.9559 14.1221 14.6136 14.8860 15.3902 15.3902 15.6692 15.6692 16.1721 16.3891 16.4164 k = 0.0639-0.0479 0.0000 ( 3228 PWs) bands (ev): 8.8259 9.2316 9.2316 9.6041 10.0918 10.3754 10.3754 10.4174 10.8733 10.8733 11.3068 11.4559 11.4559 11.9971 12.0034 12.0034 12.5964 12.7151 12.7355 12.8413 12.9693 13.2931 13.2931 13.6646 13.8725 13.8788 14.7199 15.6012 15.6012 15.8435 15.8435 16.0493 16.0493 16.3901 k = 0.0798 0.0000 0.0000 ( 3242 PWs) bands (ev): 8.8076 9.0578 9.7704 10.0333 10.0950 10.0950 10.1067 10.6921 10.6921 10.8331 10.9810 10.9810 11.1645 11.6736 11.7251 11.7251 13.1707 13.2681 13.2681 13.3158 13.3158 13.7245 13.7245 13.8446 13.9914 14.0412 15.4358 15.5775 15.5775 15.6311 16.2213 16.2213 16.3332 16.4868 k = 0.0798 0.0080 0.0120 ( 3231 PWs) bands (ev): 8.8878 9.0933 9.8827 9.8845 10.0990 10.1709 10.1790 10.3267 10.5485 10.6921 11.0849 11.1431 11.2141 11.6979 11.9027 11.9929 12.5676 12.6679 13.0743 13.4582 13.4658 13.7138 14.0094 14.1526 14.1704 14.3564 15.1898 15.3441 15.7837 15.8436 15.9406 16.2557 16.3581 16.4946 k = 0.0798 0.0160 0.0240 ( 3226 PWs) bands (ev): 9.1176 9.2047 9.6647 9.8587 10.0473 10.1851 10.2800 10.3497 10.3771 10.5806 10.9015 11.2339 11.4348 11.4888 11.9972 12.0340 12.3315 12.7367 12.9088 13.2351 13.5878 13.6710 14.3803 14.4174 14.5691 14.5932 14.8650 14.9245 15.0934 16.1706 16.2251 16.2727 16.3954 16.6247 k = 0.0798-0.0239-0.0361 ( 3232 PWs) bands (ev): 9.4014 9.4014 9.4619 9.4619 10.0973 10.0973 10.4756 10.4756 10.5470 10.5470 10.8371 10.8371 11.5061 11.5061 11.8352 11.8352 12.5808 12.5808 13.4659 13.4659 13.6507 13.6507 14.0451 14.0451 14.5155 14.5155 14.8216 14.8216 15.6462 15.6462 16.5037 16.5037 16.6126 16.6126 k = 0.0798 0.0160 0.0000 ( 3229 PWs) bands (ev): 8.9259 9.2440 9.6961 9.8169 9.8271 10.1296 10.2063 10.2068 10.5050 10.8763 11.0775 11.2418 11.4158 11.4873 12.0315 12.2543 12.8900 12.9593 12.9928 13.1074 13.2103 13.8770 13.8927 13.9635 14.4491 14.8715 14.9488 15.1185 15.6962 15.8983 15.9867 16.1987 16.3519 16.4826 k = 0.0798 0.0239 0.0120 ( 3230 PWs) bands (ev): 9.1176 9.3953 9.4335 9.6313 9.9032 9.9682 10.2496 10.3962 10.6627 10.7353 10.9709 10.9829 11.3897 11.8152 12.1143 12.4256 12.5060 12.7083 12.8674 13.2221 13.2919 13.9032 14.2422 14.2620 14.4750 14.7748 14.9287 15.0981 15.1313 16.0415 16.1689 16.2910 16.3648 16.5286 k = 0.0798-0.0160-0.0481 ( 3229 PWs) bands (ev): 9.1276 9.4360 9.5596 9.6492 9.7020 10.2949 10.4258 10.4702 10.6031 10.6703 10.7208 11.0767 11.3899 11.3955 11.9991 12.1718 12.2360 12.8439 13.3525 13.4406 13.5931 13.6692 13.6697 14.3297 14.3768 14.7190 14.9537 15.1300 15.2130 15.8489 16.3828 16.4312 16.4478 16.7910 k = 0.0798-0.0080-0.0361 ( 3226 PWs) bands (ev): 9.0024 9.2397 9.7955 9.8426 9.9360 10.3679 10.4210 10.4564 10.5903 10.6739 10.7353 10.9955 11.1943 11.5932 11.6277 11.9727 12.4853 12.5175 13.0899 13.3163 13.5965 13.7900 14.2368 14.2599 14.4567 14.5021 14.8303 15.2170 15.3710 15.8559 16.0003 16.5371 16.6343 16.6753 k = 0.0798 0.0000-0.0240 ( 3214 PWs) bands (ev): 9.0006 9.0018 9.9888 9.9888 10.1471 10.1792 10.2967 10.3044 10.6851 10.6851 10.8727 10.8727 11.2877 11.7682 11.7682 12.0678 12.0678 12.5147 12.9044 13.6084 13.6084 13.6449 14.0358 14.1885 14.5689 14.5689 14.8653 15.3564 15.6403 15.6403 16.0666 16.3203 16.4898 16.4898 k = 0.0798 0.0319 0.0000 ( 3220 PWs) bands (ev): 9.1276 9.2533 9.4115 9.6078 9.8367 9.9498 10.3185 10.5855 10.7416 10.7717 10.8542 10.9573 11.2357 12.0232 12.1031 12.6295 12.6673 12.7534 12.8736 13.1398 13.3968 13.5865 14.0862 14.1842 14.4090 14.8863 14.9163 15.1870 15.6659 15.9020 16.1468 16.3066 16.3732 16.5881 k = 0.0798-0.0080-0.0601 ( 3233 PWs) bands (ev): 8.9433 9.4148 9.5037 9.6642 9.7170 10.1314 10.4619 10.4643 10.7037 10.7544 10.8694 10.8930 11.4356 11.7737 12.0903 12.3273 12.5034 12.7917 12.8542 13.1880 13.4980 13.6642 13.9934 14.3488 14.4695 14.5607 14.8595 15.4747 15.6056 15.9897 16.1620 16.2460 16.4975 16.5634 k = 0.0798 0.0000-0.0481 ( 3232 PWs) bands (ev): 8.9020 9.4427 9.6028 9.7699 9.7699 10.4308 10.4308 10.5282 10.6552 10.6599 10.6599 11.2547 11.2547 11.3668 12.0809 12.1134 12.1134 12.5305 13.0655 13.6024 13.6649 13.8282 13.8282 14.0146 14.3760 14.6440 15.2449 15.4205 15.4205 15.7327 15.7327 16.4617 16.5850 16.8576 k = 0.0798-0.0479 0.0000 ( 3228 PWs) bands (ev): 8.8819 9.3087 9.6260 9.6260 9.7082 10.2089 10.2089 10.5754 10.5754 10.7451 10.9844 11.2096 11.2096 12.1446 12.1446 12.3912 12.5431 12.6442 12.8237 12.9322 13.4403 14.0541 14.0541 14.1508 14.1587 14.4884 15.0357 15.8188 15.8188 16.1669 16.2840 16.2840 16.3369 16.3369 k =-0.0958 0.0000 0.0000 ( 3262 PWs) bands (ev): 8.6739 9.3532 9.7161 9.9713 9.9722 9.9940 9.9940 10.6823 10.6823 10.8656 10.8656 11.0545 11.1003 11.7474 11.7721 11.7721 13.0694 13.3318 13.3318 13.4007 13.4007 13.7286 13.8518 14.0063 14.0063 14.1874 15.5432 15.5719 15.5719 16.1776 16.4258 16.4258 16.9009 17.2480 k =-0.0958 0.0080 0.0120 ( 3246 PWs) bands (ev): 8.7594 9.3805 9.7980 9.8350 10.0283 10.0475 10.0822 10.3287 10.4510 10.6844 11.0245 11.1612 11.1800 11.7757 12.0174 12.0223 12.5825 12.7453 13.0212 13.4158 13.8485 13.9916 14.0614 14.1105 14.1437 14.3628 15.3322 15.8066 15.8386 16.0178 16.3123 16.4035 16.4640 16.5608 k =-0.0958 0.0160 0.0240 ( 3230 PWs) bands (ev): 9.0006 9.4690 9.7364 9.7569 9.9167 10.1468 10.1800 10.2014 10.3038 10.4713 10.8711 11.3451 11.3625 11.5577 11.9957 12.0203 12.4495 12.7543 12.9911 13.3124 13.9581 14.0801 14.3525 14.4230 14.4847 14.8647 14.8864 15.0640 15.3583 16.1751 16.3206 16.4074 16.5921 16.8140 k =-0.0958-0.0239-0.0361 ( 3224 PWs) bands (ev): 9.3546 9.3546 9.6383 9.6383 9.8696 9.8696 10.3672 10.3672 10.4976 10.4976 10.8405 10.8405 11.6492 11.6492 11.6973 11.6973 12.6554 12.6554 13.7402 13.7402 13.7753 13.7753 14.4888 14.4888 14.4916 14.4916 14.7607 14.7607 15.6505 15.6505 16.5668 16.5668 16.7323 16.7323 k =-0.0958 0.0160 0.0000 ( 3254 PWs) bands (ev): 8.8075 9.5699 9.5905 9.7703 9.8354 10.0342 10.0918 10.1058 10.4179 10.9674 11.0780 11.3064 11.3796 11.3840 11.9957 12.2633 12.8411 12.9037 12.9880 13.0605 13.6670 13.8797 14.0070 14.4169 14.4269 15.0025 15.1040 15.4364 15.6404 15.9897 16.2930 16.3886 16.4886 16.5057 k =-0.0958 0.0239 0.0120 ( 3232 PWs) bands (ev): 9.0195 9.4621 9.4792 9.7848 9.7856 9.9309 10.1424 10.3169 10.5477 10.5789 11.0052 11.1434 11.2940 11.7303 12.1266 12.4010 12.4667 12.7445 12.8242 13.2888 13.6520 14.3892 14.4535 14.4836 14.4841 14.8288 14.8906 15.1123 15.6788 16.1478 16.1818 16.4647 16.5320 16.5661 k =-0.0958-0.0160-0.0481 ( 3232 PWs) bands (ev): 9.2465 9.3579 9.4427 9.5411 10.0324 10.1335 10.2600 10.3131 10.5289 10.6544 10.6917 11.1480 11.3379 11.3667 12.0812 12.1140 12.1722 12.8635 13.4538 13.6600 13.6632 14.0169 14.1935 14.5016 14.6340 14.7984 14.9633 15.1131 15.2453 15.8937 16.4631 16.5842 16.7755 16.9156 k =-0.0958-0.0080-0.0361 ( 3220 PWs) bands (ev): 9.1198 9.1811 9.7283 9.7923 9.9205 10.3292 10.3379 10.3469 10.4863 10.6207 10.6633 10.9297 11.2524 11.6414 11.7212 12.0124 12.4559 12.5331 13.1952 13.5968 13.9249 14.1761 14.3274 14.3398 14.6248 14.7240 14.7706 15.1736 15.3650 15.9768 16.0146 16.6656 16.7095 16.7878 k =-0.0958 0.0000-0.0240 ( 3210 PWs) bands (ev): 8.8742 9.2383 9.9181 9.9181 10.1337 10.1346 10.1377 10.2034 10.6934 10.6934 10.7249 10.7249 11.3862 11.8910 11.8910 12.0748 12.0748 12.8238 12.8248 13.6329 13.9739 13.9739 14.0177 14.0559 14.5058 14.5058 15.5918 15.5939 15.6293 15.6293 16.2070 16.5083 16.5360 16.7088 k =-0.0958 0.0319 0.0000 ( 3236 PWs) bands (ev): 9.1376 9.1988 9.3053 9.7082 9.9149 10.0078 10.2094 10.5007 10.5958 10.7438 10.7456 10.9839 11.2378 11.9531 12.0090 12.5430 12.6342 12.7283 12.9300 13.4429 13.5090 13.7222 14.1511 14.7719 14.8004 14.8422 15.3344 15.3801 15.8982 15.9275 16.1676 16.5317 16.5593 16.5679 k =-0.0958-0.0080-0.0601 ( 3224 PWs) bands (ev): 8.9842 9.2930 9.5115 9.5376 10.0873 10.1332 10.1501 10.3548 10.6757 10.7514 10.8012 10.8273 11.4250 11.7396 12.0378 12.2393 12.5004 12.8090 12.8667 13.4502 13.5652 13.8844 14.5684 14.6121 14.7372 14.7937 14.9526 15.6448 15.6706 16.1402 16.2761 16.3475 16.6373 16.6686 k =-0.0958 0.0000-0.0481 ( 3246 PWs) bands (ev): 9.0050 9.3214 9.4636 9.8349 9.8349 10.3431 10.3431 10.5567 10.5575 10.5714 10.5714 11.2555 11.2555 11.3024 12.1432 12.1432 12.1457 12.4352 13.0041 14.0540 14.0563 14.1662 14.1662 14.1919 14.4935 14.6771 15.3180 15.4236 15.4236 15.8071 15.8071 16.5126 16.9930 17.0597 k =-0.0958-0.0479 0.0000 ( 3212 PWs) bands (ev): 8.8930 9.2027 9.5761 9.8165 9.8165 10.0762 10.0762 10.4648 10.4648 10.8698 10.8703 11.1308 11.1308 12.1826 12.1826 12.2725 12.4427 12.6404 12.7716 13.3620 13.3646 14.1211 14.3329 14.3329 14.6546 15.0817 15.2938 16.1653 16.1653 16.1931 16.2379 16.2379 16.5769 16.7187 the Fermi energy is 14.9323 ev ! total energy = -346.21707104 Ry Harris-Foulkes estimate = -346.21707104 Ry estimated scf accuracy < 9.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 92.19411662 Ry hartree contribution = 16.12670560 Ry xc contribution = -195.45666103 Ry ewald contribution = -259.07124321 Ry smearing contrib. (-TS) = -0.00998902 Ry convergence has been achieved in 21 iterations Writing output data file L1_0U_1_4.save PWSCF : 3m36.18s CPU time, 3m44.14s wall time init_run : 6.57s CPU electrons : 206.92s CPU Called by init_run: wfcinit : 4.10s CPU potinit : 0.56s CPU Called by electrons: c_bands : 143.18s CPU ( 22 calls, 6.508 s avg) sum_band : 40.90s CPU ( 22 calls, 1.859 s avg) v_of_rho : 2.41s CPU ( 22 calls, 0.110 s avg) newd : 19.62s CPU ( 22 calls, 0.892 s avg) mix_rho : 0.41s CPU ( 22 calls, 0.019 s avg) Called by c_bands: init_us_2 : 0.79s CPU ( 540 calls, 0.001 s avg) cegterg : 130.29s CPU ( 264 calls, 0.494 s avg) Called by *egterg: h_psi : 92.40s CPU ( 1076 calls, 0.086 s avg) s_psi : 4.36s CPU ( 1076 calls, 0.004 s avg) g_psi : 0.25s CPU ( 800 calls, 0.000 s avg) cdiaghg : 27.24s CPU ( 1052 calls, 0.026 s avg) Called by h_psi: add_vuspsi : 4.44s CPU ( 1076 calls, 0.004 s avg) General routines calbec : 6.91s CPU ( 1340 calls, 0.005 s avg) cft3s : 92.32s CPU ( 55838 calls, 0.002 s avg) interpolate : 0.44s CPU ( 44 calls, 0.010 s avg) davcio : 0.28s CPU ( 804 calls, 0.000 s avg) Parallel routines fft_scatter : 23.26s CPU ( 55838 calls, 0.000 s avg)