[0] MPI startup(): shm data transfer mode Message from routine get_command_line: unexpected argument # 2 :-inp Program PWSCF v.5.1.1 starts on 1Jun2015 at 8:21: 0 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 1 processors 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 Ti.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized file O.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized file Tm.pw-mt_fhi.UPF: wavefunction(s) 6p 5d renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 5871 5871 1591 346487 346487 48877 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 5517.4909 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 3 number of electrons = 395.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-01 mixing beta = 0.1000 number of iterations used = 12 plain mixing Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) celldm(1)= 1.889726 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 alat) a(1) = ( 7.569000 0.000000 0.000000 ) a(2) = ( 0.000000 11.353500 0.000000 ) a(3) = ( 0.000000 0.000000 9.514300 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.132118 0.000000 0.000000 ) b(2) = ( 0.000000 0.088079 0.000000 ) b(3) = ( 0.000000 0.000000 0.105105 ) PseudoPot. # 1 for Ti read from file: /export/home/rmapasha/scratch5/winnie/Ti.pw-mt_fhi.UPF MD5 check sum: 8b583f8e1c38b86698ed4e7016e90e96 Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 515 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for O read from file: /export/home/rmapasha/scratch5/winnie/O.pw-mt_fhi.UPF MD5 check sum: edd2733d15bf8677b931539e1436f107 Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 3 for Tm read from file: /export/home/rmapasha/scratch5/winnie/Tm.pw-mt_fhi.UPF MD5 check sum: 421212fa179ec18f1e6ff98c1fd52a4f Pseudo is Norm-conserving, Zval = 15.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 561 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Ti 4.00 47.86700 Ti( 1.00) O 6.00 15.99940 O( 1.00) Tm 15.00 168.93420 Tm( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0029041 ) 2 O tau( 2) = ( 0.0000000 0.0000000 1.9691454 ) 3 O tau( 3) = ( 1.8856308 1.8875586 2.8003353 ) 4 O tau( 4) = ( 1.8951474 0.0000000 9.1097687 ) 5 O tau( 5) = ( 1.8700496 0.0000000 5.1825341 ) 6 Ti tau( 6) = ( 1.8968291 0.0000000 7.1401087 ) 7 O tau( 7) = ( 1.9048266 1.9078478 6.7278815 ) 8 Ti tau( 8) = ( 1.8926171 1.8954344 4.7622483 ) 9 O tau( 9) = ( 0.0000000 0.0000000 7.5527432 ) 10 O tau( 10) = ( 0.0000000 1.9166384 4.3534886 ) 11 O tau( 11) = ( 0.0000000 1.8936561 0.4102166 ) 12 Ti tau( 12) = ( 0.0000000 1.8929181 2.3833335 ) 13 Ti tau( 13) = ( 3.7845000 7.5601200 0.1190918 ) 14 O tau( 14) = ( 3.7845000 7.5570627 2.0496921 ) 15 O tau( 15) = ( 5.6833692 9.4659414 2.8003353 ) 16 O tau( 16) = ( 5.6657330 7.5228785 9.1160298 ) 17 O tau( 17) = ( 5.6375862 7.5521043 5.1413443 ) 18 Ti tau( 18) = ( 5.6550739 7.5455709 7.1360998 ) 19 O tau( 19) = ( 5.6641734 9.4456522 6.7278815 ) 20 Ti tau( 20) = ( 5.6763829 9.4580656 4.7622483 ) 21 O tau( 21) = ( 3.7845000 7.5095221 7.6041341 ) 22 O tau( 22) = ( 3.7845000 9.4877933 4.3622717 ) 23 O tau( 23) = ( 3.7845000 9.4460526 0.4300885 ) 24 Ti tau( 24) = ( 3.7845000 9.4406650 2.3998712 ) 25 Ti tau( 25) = ( 0.0000000 7.5736284 -0.0169667 ) 26 O tau( 26) = ( 0.0000000 7.5656296 1.9543048 ) 27 O tau( 27) = ( 1.8856308 9.4659414 2.8003353 ) 28 O tau( 28) = ( 1.9032670 7.5228785 9.1160298 ) 29 O tau( 29) = ( 1.9314138 7.5521043 5.1413443 ) 30 Ti tau( 30) = ( 1.9139261 7.5455709 7.1360998 ) 31 O tau( 31) = ( 1.9048266 9.4456522 6.7278815 ) 32 Ti tau( 32) = ( 1.8926171 9.4580656 4.7622483 ) 33 O tau( 33) = ( 0.0000000 7.5582649 7.5404070 ) 34 O tau( 34) = ( 0.0000000 9.4368616 4.3534886 ) 35 O tau( 35) = ( 0.0000000 9.4598439 0.4102166 ) 36 Ti tau( 36) = ( 0.0000000 9.4605819 2.3833335 ) 37 Ti tau( 37) = ( 3.7845000 3.7933800 0.1190918 ) 38 O tau( 38) = ( 3.7845000 3.7964373 2.0496921 ) 39 O tau( 39) = ( 5.5524358 5.6767500 2.6765099 ) 40 O tau( 40) = ( 5.6657330 3.8306215 9.1160298 ) 41 O tau( 41) = ( 5.6375862 3.8013957 5.1413443 ) 42 Ti tau( 42) = ( 5.6550739 3.8079291 7.1360998 ) 43 O tau( 43) = ( 5.6626443 5.6767500 6.6505854 ) 44 Ti tau( 44) = ( 5.6714091 5.6767500 4.6461521 ) 45 O tau( 45) = ( 3.7845000 3.8439779 7.6041341 ) 46 O tau( 46) = ( 3.7845000 5.6767500 4.0820788 ) 47 O tau( 47) = ( 3.7845000 5.6767500 0.7571274 ) 48 Tm tau( 48) = ( 3.7845000 5.6767500 2.4234572 ) 49 Ti tau( 49) = ( 0.0000000 3.7798716 -0.0169667 ) 50 O tau( 50) = ( 0.0000000 3.7878704 1.9543048 ) 51 O tau( 51) = ( 2.0165642 5.6767500 2.6765099 ) 52 O tau( 52) = ( 1.9032670 3.8306215 9.1160298 ) 53 O tau( 53) = ( 1.9314138 3.8013957 5.1413443 ) 54 Ti tau( 54) = ( 1.9139261 3.8079291 7.1360998 ) 55 O tau( 55) = ( 1.9063557 5.6767500 6.6505854 ) 56 Ti tau( 56) = ( 1.8975909 5.6767500 4.6461521 ) 57 O tau( 57) = ( 0.0000000 3.7952351 7.5404070 ) 58 O tau( 58) = ( 0.0000000 5.6767500 4.2383162 ) 59 O tau( 59) = ( 0.0000000 5.6767500 0.3670292 ) 60 Ti tau( 60) = ( 0.0000000 5.6767500 2.3023424 ) 61 Ti tau( 61) = ( 3.7845000 0.0000000 0.0257682 ) 62 O tau( 62) = ( 3.7845000 0.0000000 1.9657032 ) 63 O tau( 63) = ( 5.6833692 1.8875586 2.8003353 ) 64 O tau( 64) = ( 5.6738526 0.0000000 9.1097687 ) 65 O tau( 65) = ( 5.6989504 0.0000000 5.1825341 ) 66 Ti tau( 66) = ( 5.6721709 0.0000000 7.1401087 ) 67 O tau( 67) = ( 5.6641734 1.9078478 6.7278815 ) 68 Ti tau( 68) = ( 5.6763829 1.8954344 4.7622483 ) 69 O tau( 69) = ( 3.7845000 0.0000000 7.5583441 ) 70 O tau( 70) = ( 3.7845000 1.8657067 4.3622717 ) 71 O tau( 71) = ( 3.7845000 1.9074474 0.4300885 ) 72 Ti tau( 72) = ( 3.7845000 1.9128350 2.3998712 ) number of k points= 35 Marzari-Vanderbilt smearing, width (Ry)= 0.0000 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0571429 k( 2) = ( 0.0000000 0.0088079 0.0000000), wk = 0.0571429 k( 3) = ( 0.0000000 0.0176157 0.0000000), wk = 0.0571429 k( 4) = ( 0.0000000 0.0264236 0.0000000), wk = 0.0571429 k( 5) = ( 0.0000000 0.0352314 0.0000000), wk = 0.0571429 k( 6) = ( 0.0000000 0.0440393 0.0000000), wk = 0.0571429 k( 7) = ( 0.0000000 0.0440393 -0.0262762), wk = 0.0571429 k( 8) = ( 0.0000000 0.0440393 -0.0525525), wk = 0.0571429 k( 9) = ( 0.0000000 0.0352314 -0.0525525), wk = 0.0571429 k( 10) = ( 0.0000000 0.0264236 -0.0525525), wk = 0.0571429 k( 11) = ( 0.0000000 0.0176157 -0.0525525), wk = 0.0571429 k( 12) = ( 0.0000000 0.0088079 -0.0525525), wk = 0.0571429 k( 13) = ( 0.0000000 0.0000000 -0.0525525), wk = 0.0571429 k( 14) = ( 0.0000000 0.0000000 -0.0262762), wk = 0.0571429 k( 15) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0571429 k( 16) = ( 0.0082574 0.0055049 0.0000000), wk = 0.0571429 k( 17) = ( 0.0165147 0.0110098 0.0000000), wk = 0.0571429 k( 18) = ( 0.0247721 0.0165147 0.0000000), wk = 0.0571429 k( 19) = ( 0.0330295 0.0220196 0.0000000), wk = 0.0571429 k( 20) = ( 0.0412868 0.0275246 0.0000000), wk = 0.0571429 k( 21) = ( 0.0495442 0.0330295 0.0000000), wk = 0.0571429 k( 22) = ( 0.0578016 0.0385344 0.0000000), wk = 0.0571429 k( 23) = ( 0.0660589 0.0440393 0.0000000), wk = 0.0571429 k( 24) = ( 0.0660589 0.0440393 0.0262762), wk = 0.0571429 k( 25) = ( 0.0660589 0.0440393 0.0525525), wk = 0.0571429 k( 26) = ( 0.0578016 0.0385344 0.0525525), wk = 0.0571429 k( 27) = ( 0.0495442 0.0330295 0.0525525), wk = 0.0571429 k( 28) = ( 0.0412868 0.0275246 0.0525525), wk = 0.0571429 k( 29) = ( 0.0330295 0.0220196 0.0525525), wk = 0.0571429 k( 30) = ( 0.0247721 0.0165147 0.0525525), wk = 0.0571429 k( 31) = ( 0.0165147 0.0110098 0.0525525), wk = 0.0571429 k( 32) = ( 0.0082574 0.0055049 0.0525525), wk = 0.0571429 k( 33) = ( 0.0000000 0.0000000 0.0525525), wk = 0.0571429 k( 34) = ( 0.0000000 0.0000000 0.0262762), wk = 0.0571429 k( 35) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0571429 Dense grid: 346487 G-vectors FFT dimensions: ( 72, 108, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 145.58 Mb ( 43367, 220) NL pseudopotentials 557.17 Mb ( 43367, 842) Each V/rho on FFT grid 10.68 Mb ( 699840) Each G-vector array 2.64 Mb ( 346487) G-vector shells 0.25 Mb ( 33370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 582.32 Mb ( 43367, 880) Each subspace H/S matrix 11.82 Mb ( 880, 880) Each matrix 2.83 Mb ( 842, 220) Arrays for rho mixing 128.14 Mb ( 699840, 12) Initial potential from superposition of free atoms starting charge 394.93618, renormalised to 395.00000 Starting wfc are random total cpu time spent up to now is 796.7 secs per-process dynamical memory: 2057.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.1 Warning: too many iterations in bisection Ef = 2.902430 sumk = 395.001151 electrons total cpu time spent up to now is 11123.5 secs WARNING: integrated charge= 395.00011509, expected= 395.00000000 total energy = -1835.24825925 Ry Harris-Foulkes estimate = -1872.54264242 Ry estimated scf accuracy < 262.09130654 Ry iteration # 2 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Warning: too many iterations in bisection Ef = 2.833612 sumk = 395.001151 electrons total cpu time spent up to now is 15907.5 secs WARNING: integrated charge= 395.00017364, expected= 395.00000000 total energy = -1842.32221772 Ry Harris-Foulkes estimate = -1861.29974645 Ry estimated scf accuracy < 197.70141172 Ry iteration # 3 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.3 Warning: too many iterations in bisection Ef = 3.362252 sumk = 395.001151 electrons total cpu time spent up to now is 18952.4 secs WARNING: integrated charge= 395.00025117, expected= 395.00000000 total energy = -1849.94341509 Ry Harris-Foulkes estimate = -1854.39570332 Ry estimated scf accuracy < 37.14271186 Ry iteration # 4 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.40E-03, avg # of iterations = 1.0 Warning: too many iterations in bisection Ef = 3.993271 sumk = 394.998815 electrons total cpu time spent up to now is 20953.5 secs total energy = -1848.74623116 Ry Harris-Foulkes estimate = -1851.54194333 Ry estimated scf accuracy < 13.67081041 Ry iteration # 5 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 6.1 Warning: too many iterations in bisection Ef = 5.522581 sumk = 395.001151 electrons total cpu time spent up to now is 23127.4 secs WARNING: integrated charge= 395.00015299, expected= 395.00000000 total energy = -1846.61727117 Ry Harris-Foulkes estimate = -1849.36720887 Ry estimated scf accuracy < 12.38929008 Ry iteration # 6 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 4.4 Warning: too many iterations in bisection Ef = 4.521979 sumk = 395.001151 electrons total cpu time spent up to now is 25277.0 secs WARNING: integrated charge= 395.00036489, expected= 395.00000000 total energy = -1846.84840718 Ry Harris-Foulkes estimate = -1847.92159755 Ry estimated scf accuracy < 3.41931551 Ry iteration # 7 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 7.5 Warning: too many iterations in bisection Ef = 4.911290 sumk = 394.998815 electrons total cpu time spent up to now is 30017.1 secs WARNING: integrated charge= 395.00054818, expected= 395.00000000 total energy = -1849.24619621 Ry Harris-Foulkes estimate = -1848.15809761 Ry estimated scf accuracy < 4.20417962 Ry iteration # 8 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 1.2 Warning: too many iterations in bisection Ef = 5.225218 sumk = 395.001151 electrons total cpu time spent up to now is 32024.5 secs WARNING: integrated charge= 395.00016552, expected= 395.00000000 total energy = -1848.14848273 Ry Harris-Foulkes estimate = -1849.40993849 Ry estimated scf accuracy < 8.33212924 Ry iteration # 9 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 1.1 Warning: too many iterations in bisection Ef = 5.166652 sumk = 395.001151 electrons total cpu time spent up to now is 34043.0 secs WARNING: integrated charge= 394.99948650, expected= 395.00000000 total energy = -1846.42075591 Ry Harris-Foulkes estimate = -1848.25065764 Ry estimated scf accuracy < 5.40189156 Ry iteration # 10 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 7.3 Warning: too many iterations in bisection Ef = 5.718264 sumk = 395.001151 electrons total cpu time spent up to now is 37886.5 secs WARNING: integrated charge= 394.99962050, expected= 395.00000000 total energy = -1847.34803642 Ry Harris-Foulkes estimate = -1847.45931465 Ry estimated scf accuracy < 1.07889032 Ry iteration # 11 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 1.8 Warning: too many iterations in bisection Ef = 5.797059 sumk = 394.998815 electrons total cpu time spent up to now is 39941.8 secs WARNING: integrated charge= 394.99945438, expected= 395.00000000 total energy = -1847.36466022 Ry Harris-Foulkes estimate = -1847.37680046 Ry estimated scf accuracy < 0.54227752 Ry iteration # 12 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 Warning: too many iterations in bisection Ef = 6.048562 sumk = 394.998815 electrons total cpu time spent up to now is 41964.9 secs WARNING: integrated charge= 394.99875701, expected= 395.00000000 total energy = -1847.23033614 Ry Harris-Foulkes estimate = -1847.37069381 Ry estimated scf accuracy < 0.44819662 Ry iteration # 13 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 11.6 Warning: too many iterations in bisection Ef = 7.124163 sumk = 395.003524 electrons total cpu time spent up to now is 46630.4 secs WARNING: integrated charge= 394.99897366, expected= 395.00000000 total energy = -1847.35152426 Ry Harris-Foulkes estimate = -1847.37350137 Ry estimated scf accuracy < 0.77297219 Ry iteration # 14 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.5 Warning: too many iterations in bisection Ef = 7.053899 sumk = 395.003524 electrons total cpu time spent up to now is 48658.9 secs WARNING: integrated charge= 394.99953094, expected= 395.00000000 total energy = -1847.33955943 Ry Harris-Foulkes estimate = -1847.37107414 Ry estimated scf accuracy < 0.24156997 Ry iteration # 15 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.12E-05, avg # of iterations = 18.6 Warning: too many iterations in bisection Ef = 7.048309 sumk = 395.003524 electrons total cpu time spent up to now is 52107.2 secs WARNING: integrated charge= 394.99989464, expected= 395.00000000 total energy = -1847.30524947 Ry Harris-Foulkes estimate = -1847.34854904 Ry estimated scf accuracy < 0.20695486 Ry iteration # 16 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.24E-05, avg # of iterations = 9.2 Warning: too many iterations in bisection Ef = 6.894114 sumk = 395.003524 electrons total cpu time spent up to now is 54397.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43327 PWs) bands (ev): -13.8828 -12.9359 -12.6946 -12.5825 -12.4900 -12.4585 -12.4018 -12.3822 -12.3308 -12.3212 -12.0566 -12.0181 -12.0077 -11.9917 -11.9735 -11.9251 -11.8520 -11.8454 -11.7490 -11.7219 -11.6207 -11.6193 -11.5984 -11.5983 -11.5884 -11.5883 -11.5734 -11.5733 -11.5580 -11.5567 -11.5146 -11.4932 -11.4678 -11.4549 -11.4353 -11.4112 -11.4042 -11.3539 -11.3460 -11.3058 -11.3043 -11.2958 -11.2802 -11.2476 -11.2268 -11.1811 -11.1278 -11.1116 -1.5358 -1.1345 -0.8873 -0.2416 -0.1702 -0.1545 -0.1265 -0.1132 -0.1057 -0.0856 0.0952 0.1101 0.1170 0.1277 0.1758 0.2070 0.2843 0.3068 0.3592 0.3665 0.3809 0.3925 0.4132 0.4342 0.4578 0.4970 0.5086 0.5212 0.5220 0.5402 0.5602 0.5632 0.5909 0.6024 0.6371 0.6416 0.6466 0.6832 0.7141 0.7400 0.7648 0.8057 0.8459 0.8816 0.8843 0.9625 0.9665 1.0166 1.0226 1.1111 1.1865 1.2447 1.2939 1.3489 1.3818 1.4424 1.4510 1.4698 1.4717 1.4841 1.5553 1.5832 1.5900 1.5919 1.6403 1.6650 1.6819 1.7798 1.8192 1.8904 1.9227 1.9523 2.0001 2.0216 2.0864 2.1190 2.1290 2.1409 2.2013 2.2321 2.2542 2.3113 2.3315 2.3766 2.3834 2.4091 2.4293 2.4359 2.4392 2.4488 2.4728 2.4957 2.6097 2.6347 2.7545 2.7995 2.9043 2.9422 2.9483 2.9653 2.9657 2.9833 3.0141 3.0720 3.1014 3.1138 3.1314 3.1317 3.1796 3.2080 3.2304 3.2595 3.3079 3.3222 3.4502 3.4745 3.4876 3.5351 3.5378 3.5501 3.5623 3.6056 3.6129 3.6230 3.6275 3.6430 3.6734 3.7322 3.7686 3.7903 3.8533 3.8551 3.9775 4.0492 4.0885 4.1470 4.1794 4.1818 4.3011 4.3416 4.3969 4.4109 4.4393 4.4540 5.9786 5.9891 6.1126 6.1248 6.6293 6.9086 6.9561 7.3031 7.3333 7.3991 7.7768 7.8824 7.8858 8.0118 8.0840 8.0923 8.1299 8.1482 8.1520 8.2212 8.2298 8.2329 8.2345 8.2827 8.3002 8.3026 8.3055 8.3140 k = 0.0000 0.0088 0.0000 ( 43367 PWs) bands (ev): -13.8827 -12.9320 -12.7053 -12.5841 -12.4796 -12.4538 -12.3970 -12.3817 -12.3342 -12.3154 -12.1024 -12.0597 -12.0259 -11.9477 -11.9458 -11.9203 -11.8464 -11.8206 -11.7536 -11.7123 -11.6202 -11.6187 -11.5986 -11.5986 -11.5898 -11.5896 -11.5751 -11.5747 -11.5565 -11.5560 -11.5144 -11.5074 -11.4750 -11.4524 -11.4335 -11.4280 -11.3872 -11.3543 -11.3471 -11.3045 -11.3038 -11.2962 -11.2802 -11.2508 -11.2299 -11.1759 -11.1278 -11.1121 -1.5359 -1.1315 -0.8876 -0.2350 -0.1595 -0.1437 -0.1135 -0.1007 -0.0938 -0.0730 0.0946 0.1102 0.1173 0.1282 0.1804 0.2059 0.2752 0.3047 0.3550 0.3636 0.3806 0.3895 0.4134 0.4193 0.4583 0.4808 0.5028 0.5120 0.5218 0.5306 0.5620 0.5635 0.5905 0.5988 0.6371 0.6412 0.6412 0.6833 0.7140 0.7391 0.7575 0.8108 0.8463 0.8566 0.8816 0.9059 0.9403 1.0167 1.0777 1.0836 1.1430 1.1953 1.2462 1.2705 1.3088 1.3827 1.4171 1.4525 1.5071 1.5194 1.5440 1.6449 1.6672 1.6702 1.6985 1.7306 1.7597 1.8239 1.8832 1.8898 1.9347 1.9553 2.0046 2.0187 2.0858 2.1173 2.1331 2.1411 2.2083 2.2284 2.2651 2.3104 2.3334 2.3666 2.3733 2.3878 2.3950 2.4293 2.4365 2.4486 2.4773 2.5145 2.5818 2.6062 2.7341 2.7963 2.8673 2.9147 2.9175 2.9667 2.9778 2.9849 3.0396 3.0602 3.0677 3.1202 3.1757 3.1775 3.1974 3.2194 3.2484 3.2765 3.3358 3.3499 3.4524 3.4587 3.4896 3.5234 3.5322 3.5364 3.5458 3.5945 3.6003 3.6267 3.6463 3.6562 3.6953 3.7199 3.7662 3.7916 3.8149 3.9010 3.9585 4.0351 4.0621 4.0970 4.2022 4.2115 4.2895 4.3256 4.3780 4.3860 4.4523 4.4615 5.9785 5.9901 6.1124 6.1219 6.6270 6.9049 6.9851 7.3169 7.3371 7.4162 7.7541 7.8454 7.9500 8.0105 8.0608 8.0854 8.1106 8.1468 8.1678 8.1968 8.2086 8.2206 8.2227 8.2492 8.2683 8.2758 8.3133 8.3365 k = 0.0000 0.0176 0.0000 ( 43355 PWs) bands (ev): -13.8826 -12.9202 -12.7329 -12.5862 -12.4556 -12.4396 -12.3827 -12.3807 -12.3404 -12.3017 -12.1664 -12.1228 -12.0582 -11.9689 -11.8795 -11.8537 -11.8430 -11.7735 -11.7600 -11.6904 -11.6188 -11.6172 -11.6003 -11.6001 -11.5939 -11.5937 -11.5794 -11.5786 -11.5548 -11.5530 -11.5320 -11.5167 -11.4958 -11.4626 -11.4512 -11.4119 -11.3726 -11.3546 -11.3497 -11.3024 -11.3017 -11.2986 -11.2804 -11.2611 -11.2320 -11.1654 -11.1276 -11.1134 -1.5357 -1.1230 -0.8874 -0.2158 -0.1287 -0.1107 -0.0742 -0.0651 -0.0588 -0.0358 0.0946 0.1116 0.1190 0.1308 0.1949 0.2034 0.2552 0.2954 0.3451 0.3492 0.3705 0.3798 0.3948 0.4137 0.4424 0.4599 0.4837 0.4841 0.5029 0.5322 0.5572 0.5726 0.5841 0.5947 0.6177 0.6330 0.6485 0.6784 0.7144 0.7305 0.7477 0.8017 0.8262 0.8415 0.8455 0.8561 0.8941 0.9251 1.0004 1.0169 1.0671 1.1528 1.1943 1.2352 1.3356 1.3810 1.4383 1.4507 1.4804 1.4807 1.5825 1.6339 1.7090 1.7434 1.8484 1.8658 1.8810 1.9203 1.9504 1.9636 1.9931 1.9940 2.0353 2.0596 2.0912 2.1279 2.1399 2.1490 2.2274 2.2296 2.2888 2.3027 2.3100 2.3377 2.3422 2.3626 2.3680 2.4051 2.4205 2.4676 2.4994 2.5189 2.5427 2.5429 2.6783 2.7899 2.7950 2.8366 2.8370 2.9333 2.9576 3.0345 3.0845 3.0893 3.1377 3.1377 3.1698 3.2089 3.2306 3.2584 3.3013 3.3447 3.3857 3.3932 3.4065 3.4454 3.4631 3.4777 3.5182 3.5395 3.5737 3.5886 3.5915 3.6351 3.6493 3.6733 3.7016 3.7354 3.7553 3.7854 3.8218 3.9059 3.9344 3.9796 4.0274 4.0537 4.1979 4.2207 4.2722 4.2805 4.3526 4.3589 4.4636 4.4688 5.9793 5.9933 6.1125 6.1157 6.6213 6.9001 7.0643 7.3490 7.3494 7.4725 7.6950 7.8455 7.9973 8.0137 8.0245 8.0449 8.0934 8.1147 8.1500 8.1666 8.1845 8.2080 8.2235 8.2391 8.2672 8.2702 8.3013 8.3176 k = 0.0000 0.0264 0.0000 ( 43333 PWs) bands (ev): -13.8825 -12.9010 -12.7689 -12.5870 -12.4287 -12.4156 -12.3799 -12.3592 -12.3490 -12.2822 -12.2265 -12.1823 -12.1050 -11.9757 -11.8498 -11.8030 -11.7887 -11.7657 -11.7286 -11.6625 -11.6182 -11.6151 -11.6105 -11.6090 -11.5983 -11.5972 -11.5841 -11.5839 -11.5606 -11.5491 -11.5485 -11.5392 -11.5055 -11.4918 -11.4525 -11.3952 -11.3630 -11.3538 -11.3534 -11.3092 -11.3007 -11.2967 -11.2820 -11.2705 -11.2310 -11.1547 -11.1275 -11.1157 -1.5357 -1.1121 -0.8867 -0.1897 -0.0804 -0.0614 -0.0139 -0.0089 -0.0060 0.0265 0.0949 0.1127 0.1198 0.1327 0.1962 0.2115 0.2340 0.2751 0.2978 0.3273 0.3314 0.3643 0.3763 0.4104 0.4141 0.4483 0.4557 0.4639 0.4918 0.5362 0.5438 0.5639 0.5754 0.5898 0.5916 0.6087 0.6533 0.6595 0.7101 0.7187 0.7211 0.7510 0.7678 0.7930 0.8063 0.8447 0.8500 0.8608 0.9147 0.9638 1.0131 1.0977 1.2237 1.2451 1.4084 1.4151 1.4343 1.4602 1.4652 1.4866 1.6061 1.6645 1.7486 1.8158 1.8572 1.8912 1.9517 1.9584 1.9917 1.9969 2.0080 2.0623 2.0636 2.1262 2.1389 2.1730 2.1963 2.2202 2.2251 2.2548 2.2796 2.3090 2.3210 2.3464 2.3530 2.3569 2.3722 2.4161 2.4272 2.4642 2.4651 2.5017 2.5316 2.5740 2.6135 2.7006 2.7293 2.7300 2.8269 2.8930 2.9823 3.0784 3.1091 3.1124 3.1346 3.1510 3.1823 3.2270 3.2738 3.2949 3.3106 3.3422 3.3759 3.4127 3.4180 3.4463 3.4649 3.4830 3.5129 3.5727 3.5797 3.6021 3.6098 3.6364 3.6520 3.6678 3.6902 3.7274 3.7945 3.8238 3.8394 3.8565 3.8852 3.9547 3.9904 4.0534 4.1285 4.1858 4.2188 4.2191 4.3569 4.3703 4.4653 4.4670 5.9801 5.9974 6.1083 6.1133 6.6156 6.8966 7.1844 7.3633 7.3896 7.5669 7.6297 7.8446 7.8840 7.9983 8.0230 8.0405 8.0828 8.1062 8.1347 8.1796 8.1894 8.1942 8.2185 8.2328 8.2330 8.2618 8.2881 8.3169 k = 0.0000 0.0352 0.0000 ( 43297 PWs) bands (ev): -13.8824 -12.8751 -12.8067 -12.5870 -12.4046 -12.3860 -12.3759 -12.3602 -12.3272 -12.2902 -12.2482 -12.2364 -12.1506 -11.9775 -11.8475 -11.7696 -11.7392 -11.7281 -11.6880 -11.6450 -11.6344 -11.6338 -11.6146 -11.6119 -11.6009 -11.5988 -11.5935 -11.5870 -11.5838 -11.5651 -11.5463 -11.5428 -11.5152 -11.5066 -11.4532 -11.3807 -11.3597 -11.3576 -11.3498 -11.3247 -11.2992 -11.2927 -11.2853 -11.2736 -11.2297 -11.1463 -11.1274 -11.1184 -1.5356 -1.1030 -0.8862 -0.1675 -0.0153 -0.0078 0.0577 0.0583 0.0633 0.0973 0.1077 0.1133 0.1171 0.1235 0.1746 0.1881 0.2118 0.2241 0.2677 0.2849 0.3023 0.3349 0.3805 0.4020 0.4138 0.4291 0.4425 0.4676 0.4705 0.4838 0.4979 0.5401 0.5469 0.5717 0.5882 0.6010 0.6439 0.6531 0.6550 0.6939 0.7127 0.7244 0.7549 0.7615 0.7749 0.7984 0.8597 0.8653 0.9015 0.9167 1.0005 1.0684 1.2318 1.2435 1.4082 1.4208 1.4504 1.4769 1.5313 1.5456 1.5928 1.7347 1.7930 1.8106 1.8828 1.8859 1.9560 1.9615 1.9823 2.0175 2.0219 2.0448 2.0840 2.1232 2.1268 2.1392 2.2264 2.2316 2.2494 2.2682 2.3201 2.3522 2.3612 2.3635 2.3791 2.3827 2.4080 2.4185 2.4542 2.4920 2.5137 2.5555 2.5615 2.5741 2.6102 2.6445 2.6688 2.7179 2.8104 2.8635 2.9942 3.0414 3.0539 3.1222 3.1260 3.1343 3.1649 3.2087 3.2097 3.3001 3.3115 3.3923 3.4020 3.4398 3.4559 3.4676 3.4763 3.5135 3.5376 3.5611 3.5784 3.6118 3.6423 3.6546 3.6642 3.6739 3.6846 3.6918 3.7755 3.7830 3.8857 3.8894 3.8986 3.9263 4.0195 4.0396 4.0568 4.1190 4.1340 4.1486 4.3795 4.3960 4.4576 4.4587 5.9808 6.0006 6.1028 6.1138 6.6105 6.8943 7.3342 7.3748 7.4347 7.5610 7.6766 7.7069 7.8972 7.9360 8.0337 8.0344 8.0520 8.1156 8.1185 8.1600 8.1654 8.1866 8.1953 8.2324 8.2437 8.2626 8.2890 8.2938 k = 0.0000 0.0440 0.0000 ( 43252 PWs) bands (ev): -13.8823 -12.8472 -12.8388 -12.5869 -12.3877 -12.3862 -12.3686 -12.3420 -12.3331 -12.2951 -12.2760 -12.2318 -12.1759 -11.9778 -11.8471 -11.7704 -11.6895 -11.6798 -11.6765 -11.6738 -11.6474 -11.6436 -11.6265 -11.6104 -11.6024 -11.6002 -11.5996 -11.5886 -11.5879 -11.5718 -11.5455 -11.5378 -11.5264 -11.5071 -11.4532 -11.3707 -11.3667 -11.3559 -11.3450 -11.3352 -11.2987 -11.2889 -11.2888 -11.2742 -11.2292 -11.1428 -11.1274 -11.1199 -1.5355 -1.0994 -0.8859 -0.1588 0.0177 0.0503 0.0740 0.0991 0.1108 0.1133 0.1150 0.1343 0.1349 0.1363 0.1471 0.1488 0.1597 0.1892 0.2429 0.2906 0.3066 0.3108 0.3904 0.3963 0.4129 0.4134 0.4312 0.4460 0.4636 0.4713 0.4816 0.4956 0.5408 0.5714 0.5859 0.6089 0.6291 0.6464 0.6504 0.6841 0.7109 0.7164 0.7525 0.7536 0.7617 0.7970 0.8631 0.8666 0.8904 0.9125 0.9919 1.0612 1.2329 1.2425 1.4033 1.4163 1.4544 1.4796 1.5659 1.5784 1.6339 1.7212 1.7820 1.8549 1.8707 1.9254 1.9266 1.9548 1.9568 2.0314 2.0369 2.0453 2.0525 2.0920 2.1203 2.1887 2.2349 2.2422 2.2503 2.2609 2.3161 2.3337 2.3591 2.3592 2.3973 2.4009 2.4235 2.4435 2.4624 2.4699 2.5237 2.5755 2.5894 2.6204 2.6320 2.6478 2.6660 2.8168 2.8362 2.8641 2.8814 2.9924 3.0127 3.0583 3.1257 3.1282 3.1495 3.2183 3.2470 3.3025 3.3444 3.3466 3.3908 3.4338 3.4757 3.5021 3.5262 3.5466 3.5678 3.5754 3.5810 3.6063 3.6238 3.6310 3.6465 3.6662 3.7022 3.7044 3.7124 3.7999 3.8765 3.9032 3.9540 3.9758 4.0040 4.0138 4.0584 4.0821 4.0880 4.0881 4.3930 4.4102 4.4519 4.4537 5.9814 6.0020 6.1010 6.1150 6.6093 6.8935 7.3790 7.4691 7.4898 7.5011 7.5420 7.8222 7.8359 7.9265 7.9889 8.0422 8.0472 8.0997 8.1042 8.1550 8.1645 8.2020 8.2263 8.2295 8.2323 8.2339 8.2919 8.2924 k = 0.0000 0.0440-0.0263 ( 43334 PWs) bands (ev): -13.8806 -12.8174 -12.8110 -12.6345 -12.5495 -12.4632 -12.3681 -12.2945 -12.2750 -12.2568 -12.2265 -12.1536 -12.1373 -11.9813 -11.8764 -11.8261 -11.7016 -11.6885 -11.6764 -11.6742 -11.6483 -11.6421 -11.6268 -11.6249 -11.6240 -11.6151 -11.5996 -11.5696 -11.5641 -11.5596 -11.5417 -11.5340 -11.5266 -11.4848 -11.4505 -11.3934 -11.3906 -11.3562 -11.3354 -11.3338 -11.2986 -11.2860 -11.2687 -11.2636 -11.2157 -11.1555 -11.1299 -11.1268 -1.5353 -1.0982 -0.8822 -0.1519 0.0543 0.0579 0.0780 0.0790 0.0811 0.0965 0.1315 0.1323 0.1514 0.1747 0.1776 0.1817 0.2051 0.2174 0.2329 0.2681 0.3066 0.3067 0.3617 0.3735 0.3748 0.3922 0.3960 0.4344 0.4403 0.4733 0.4920 0.5197 0.5344 0.5752 0.5859 0.6345 0.6694 0.6771 0.6902 0.7022 0.7682 0.7688 0.7890 0.7986 0.8049 0.8074 0.8416 0.8514 0.8719 0.8889 0.9591 1.0302 1.1292 1.1656 1.2478 1.2570 1.2888 1.3129 1.5156 1.5425 1.6469 1.6696 1.7877 1.7988 1.7993 1.8204 1.9074 1.9475 1.9582 2.0575 2.0665 2.0901 2.1085 2.1435 2.1539 2.1794 2.2246 2.2759 2.3128 2.3511 2.3582 2.3628 2.3742 2.3978 2.4022 2.4332 2.4823 2.5433 2.5877 2.6289 2.6574 2.6627 2.6807 2.6813 2.7138 2.7159 2.7370 2.8127 2.8209 2.8446 2.8862 2.9440 2.9653 3.0060 3.0115 3.0761 3.1063 3.1422 3.1695 3.2030 3.2047 3.3488 3.3587 3.4195 3.4507 3.4628 3.4939 3.5117 3.5443 3.5801 3.6504 3.6676 3.6717 3.6927 3.7242 3.7456 3.7665 3.7740 3.8090 3.8273 3.8820 3.9183 3.9465 3.9670 3.9858 4.0124 4.0392 4.0652 4.0698 4.0792 4.3114 4.3322 4.3691 4.3714 5.9809 6.0022 6.1013 6.1122 6.6077 6.8934 7.3507 7.4628 7.4770 7.4991 7.5363 7.8361 7.8407 7.9284 7.9816 8.0303 8.0711 8.0739 8.0904 8.1555 8.1660 8.1889 8.1949 8.1988 8.2540 8.2986 8.3329 8.3558 k = 0.0000 0.0440-0.0526 ( 43336 PWs) bands (ev): -13.8789 -12.7754 -12.7112 -12.7055 -12.7026 -12.4818 -12.3672 -12.2938 -12.2741 -12.2518 -12.1995 -12.0707 -11.9992 -11.9692 -11.9544 -11.9192 -11.7111 -11.6960 -11.6762 -11.6745 -11.6523 -11.6412 -11.6396 -11.6377 -11.6224 -11.6193 -11.5976 -11.5631 -11.5519 -11.5486 -11.5378 -11.5306 -11.5269 -11.4499 -11.4463 -11.4280 -11.4056 -11.3564 -11.3349 -11.3307 -11.2986 -11.2852 -11.2654 -11.2333 -11.1962 -11.1752 -11.1446 -11.1262 -1.5355 -1.0969 -0.8778 -0.1440 0.0427 0.0501 0.0778 0.0816 0.1143 0.1185 0.1281 0.1614 0.1744 0.1849 0.2042 0.2426 0.2476 0.2619 0.2655 0.2727 0.2732 0.2889 0.2928 0.3168 0.3397 0.3475 0.3549 0.4044 0.4504 0.4720 0.5041 0.5232 0.5659 0.5771 0.5855 0.6504 0.6823 0.7189 0.7480 0.7949 0.8114 0.8115 0.8165 0.8281 0.8345 0.8528 0.8563 0.8648 0.8654 0.9286 0.9499 0.9809 0.9857 1.0488 1.0614 1.1100 1.1472 1.1818 1.4045 1.5386 1.5756 1.6552 1.6701 1.7039 1.7889 1.8665 1.9485 1.9737 2.0019 2.0404 2.0450 2.0663 2.1140 2.1450 2.2029 2.2148 2.3456 2.3565 2.3741 2.3749 2.4150 2.4247 2.4256 2.4484 2.4740 2.4756 2.5050 2.5305 2.5914 2.6375 2.6401 2.7452 2.7480 2.7875 2.7877 2.8038 2.8213 2.8341 2.8576 2.8880 2.9074 2.9253 2.9320 2.9329 2.9780 3.0077 3.0317 3.1354 3.1492 3.1909 3.2412 3.2442 3.2842 3.2976 3.3925 3.4276 3.4699 3.5077 3.5675 3.6173 3.6689 3.7026 3.7032 3.7713 3.7897 3.7963 3.7976 3.8386 3.8452 3.8831 3.9144 3.9421 3.9437 3.9472 3.9581 4.0030 4.0152 4.0519 4.0551 4.0633 4.2202 4.2471 4.2758 4.2790 5.9805 6.0032 6.1014 6.1114 6.6089 6.8941 7.3266 7.4572 7.4651 7.4972 7.5308 7.8449 7.8493 7.9282 7.9785 8.0148 8.0492 8.0802 8.0909 8.1313 8.1688 8.1767 8.1814 8.1938 8.2357 8.3664 8.4101 8.4427 k = 0.0000 0.0352-0.0526 ( 43314 PWs) bands (ev): -13.8789 -12.7841 -12.7392 -12.6978 -12.6665 -12.4820 -12.3726 -12.3258 -12.2693 -12.2347 -12.1775 -12.0700 -12.0050 -11.9682 -11.9456 -11.9160 -11.7394 -11.7269 -11.7101 -11.6488 -11.6431 -11.6410 -11.6366 -11.6364 -11.6188 -11.6151 -11.5822 -11.5584 -11.5517 -11.5484 -11.5374 -11.5351 -11.5154 -11.4503 -11.4471 -11.4286 -11.4061 -11.3580 -11.3427 -11.3199 -11.2991 -11.2830 -11.2676 -11.2314 -11.2009 -11.1718 -11.1461 -11.1262 -1.5352 -1.1004 -0.8780 -0.1520 0.0133 0.0255 0.0330 0.0395 0.0607 0.0910 0.1263 0.1434 0.1697 0.1874 0.2188 0.2375 0.2430 0.2697 0.2894 0.3021 0.3268 0.3361 0.3369 0.3437 0.3439 0.3558 0.3762 0.4084 0.4539 0.4706 0.5083 0.5238 0.5774 0.5863 0.6140 0.6585 0.6818 0.7422 0.7469 0.7943 0.8100 0.8124 0.8200 0.8293 0.8352 0.8542 0.8562 0.8608 0.8654 0.9327 0.9517 0.9795 0.9808 1.0603 1.0682 1.1070 1.1563 1.1855 1.3964 1.5356 1.5517 1.6189 1.6622 1.6773 1.8322 1.8617 1.9530 1.9563 2.0032 2.0128 2.0306 2.1148 2.1561 2.1641 2.1667 2.2559 2.3449 2.3534 2.3558 2.3762 2.3892 2.4200 2.4326 2.4434 2.4606 2.4662 2.4980 2.5326 2.5889 2.5938 2.6200 2.6397 2.6667 2.6727 2.7487 2.8034 2.8140 2.8493 2.8887 2.9106 2.9343 2.9464 2.9600 2.9983 3.0130 3.0472 3.0585 3.1071 3.1327 3.2300 3.2482 3.2687 3.2760 3.3015 3.4278 3.4379 3.4789 3.5109 3.5468 3.6246 3.6483 3.6693 3.7258 3.7658 3.7715 3.7961 3.8094 3.8315 3.8403 3.8586 3.8834 3.9116 3.9217 3.9361 3.9766 4.0235 4.0657 4.0673 4.0774 4.1103 4.2122 4.2391 4.2852 4.2880 5.9803 6.0021 6.1036 6.1119 6.6106 6.8951 7.3210 7.3579 7.3784 7.5667 7.6267 7.7539 7.8837 7.9626 7.9902 8.0473 8.0622 8.0954 8.1081 8.1218 8.1773 8.1837 8.1924 8.1964 8.2574 8.3157 8.3843 8.4072 k = 0.0000 0.0264-0.0526 ( 43314 PWs) bands (ev): -13.8790 -12.8006 -12.7658 -12.6779 -12.6236 -12.4824 -12.3886 -12.3578 -12.2945 -12.1807 -12.1429 -12.0640 -12.0153 -11.9660 -11.9277 -11.9044 -11.7871 -11.7847 -11.7461 -11.6730 -11.6449 -11.6445 -11.6255 -11.6222 -11.6061 -11.6040 -11.5512 -11.5511 -11.5484 -11.5442 -11.5378 -11.5352 -11.4924 -11.4520 -11.4487 -11.4308 -11.4074 -11.3633 -11.3474 -11.3101 -11.3007 -11.2757 -11.2730 -11.2266 -11.2093 -11.1663 -11.1504 -11.1263 -1.5352 -1.1093 -0.8779 -0.1741 -0.0556 -0.0363 -0.0219 -0.0210 0.0033 0.0236 0.1199 0.1205 0.1549 0.1712 0.2165 0.2334 0.2971 0.3026 0.3144 0.3208 0.3441 0.3457 0.3546 0.3909 0.4013 0.4422 0.4441 0.4677 0.4805 0.4898 0.5236 0.5259 0.5758 0.5865 0.6767 0.6861 0.7033 0.7480 0.7940 0.8001 0.8086 0.8158 0.8238 0.8321 0.8370 0.8503 0.8557 0.8624 0.8687 0.9381 0.9646 0.9812 0.9841 1.0751 1.0818 1.1206 1.1722 1.2094 1.3755 1.4961 1.5182 1.5295 1.6507 1.7103 1.7806 1.9023 1.9214 1.9412 1.9492 2.0088 2.0515 2.1130 2.1682 2.2119 2.2334 2.2799 2.3078 2.3218 2.3301 2.3447 2.3549 2.3802 2.3996 2.4111 2.4118 2.4316 2.4716 2.4855 2.5173 2.5359 2.6080 2.6331 2.6539 2.7204 2.7303 2.7450 2.7560 2.8001 2.8715 2.8886 2.9162 2.9263 2.9971 3.0329 3.0477 3.0940 3.1111 3.1813 3.1818 3.2353 3.2591 3.2990 3.3185 3.3690 3.4504 3.4525 3.5046 3.5103 3.5203 3.6045 3.6408 3.6539 3.7062 3.7305 3.7561 3.7615 3.7924 3.8109 3.8391 3.8494 3.8613 3.8947 3.9015 3.9308 3.9746 4.0838 4.1000 4.1157 4.1392 4.1752 4.2069 4.2257 4.2929 4.3082 5.9798 5.9993 6.1083 6.1122 6.6163 6.8969 7.2368 7.2734 7.3073 7.6319 7.6932 7.7275 7.8447 7.9861 8.0573 8.0692 8.1037 8.1164 8.1279 8.1382 8.1936 8.1936 8.2242 8.2417 8.2591 8.3174 8.3720 8.3747 k = 0.0000 0.0176-0.0526 ( 43306 PWs) bands (ev): -13.8791 -12.8156 -12.7852 -12.6586 -12.5782 -12.4827 -12.4141 -12.3813 -12.3142 -12.1211 -12.1209 -12.0419 -12.0229 -11.9639 -11.9092 -11.8817 -11.8519 -11.8328 -11.7829 -11.7132 -11.6479 -11.6471 -11.6174 -11.6153 -11.5980 -11.5970 -11.5507 -11.5489 -11.5389 -11.5381 -11.5243 -11.5132 -11.4629 -11.4552 -11.4500 -11.4351 -11.4091 -11.3727 -11.3481 -11.3063 -11.3026 -11.2813 -11.2636 -11.2271 -11.2093 -11.1633 -11.1562 -11.1264 -1.5350 -1.1200 -0.8780 -0.2023 -0.1106 -0.0931 -0.0770 -0.0717 -0.0427 -0.0345 0.1156 0.1178 0.1449 0.1625 0.1942 0.2278 0.3165 0.3208 0.3422 0.3425 0.3450 0.3570 0.3716 0.4332 0.4465 0.4621 0.4839 0.5158 0.5278 0.5427 0.5586 0.5795 0.5997 0.6003 0.6977 0.7020 0.7356 0.7636 0.8031 0.8087 0.8192 0.8235 0.8324 0.8394 0.8408 0.8530 0.8556 0.8645 0.8799 0.9345 0.9686 1.0438 1.0576 1.0762 1.0978 1.1581 1.2078 1.2725 1.3511 1.4262 1.4795 1.4864 1.6474 1.7356 1.7425 1.8344 1.8722 1.8848 1.9236 1.9335 2.0322 2.0509 2.0816 2.1439 2.2226 2.2959 2.3255 2.3298 2.3442 2.3497 2.3690 2.3692 2.3842 2.3875 2.4042 2.4159 2.4582 2.4625 2.4856 2.5487 2.5832 2.6546 2.6615 2.6763 2.7022 2.7560 2.7860 2.7964 2.8309 2.8421 2.8539 2.8977 2.9683 2.9922 3.0698 3.1233 3.1859 3.2030 3.2460 3.2651 3.3310 3.3349 3.3652 3.4116 3.4490 3.4511 3.5117 3.5134 3.5241 3.5627 3.6467 3.6559 3.6600 3.6861 3.6900 3.7504 3.7830 3.8045 3.8424 3.8499 3.8560 3.8954 3.9113 3.9154 4.0124 4.0663 4.1344 4.1588 4.1976 4.2169 4.2328 4.2349 4.2986 4.3251 5.9793 5.9951 6.1124 6.1147 6.6228 6.9009 7.1344 7.1823 7.2904 7.6165 7.7319 7.7652 7.8661 7.9975 8.0362 8.0836 8.0969 8.1420 8.1590 8.1904 8.2134 8.2292 8.2594 8.2842 8.3096 8.3368 8.3426 8.3629 k = 0.0000 0.0088-0.0526 ( 43312 PWs) bands (ev): -13.8791 -12.8254 -12.7970 -12.6453 -12.5325 -12.4826 -12.4477 -12.3956 -12.3266 -12.1149 -12.0580 -12.0319 -11.9982 -11.9627 -11.9185 -11.8916 -11.8814 -11.8496 -11.8124 -11.7579 -11.6499 -11.6488 -11.6120 -11.6107 -11.5959 -11.5951 -11.5504 -11.5487 -11.5394 -11.5373 -11.5052 -11.4862 -11.4602 -11.4514 -11.4414 -11.4336 -11.4106 -11.3872 -11.3463 -11.3061 -11.3042 -11.2883 -11.2529 -11.2353 -11.1974 -11.1705 -11.1567 -11.1265 -1.5351 -1.1283 -0.8782 -0.2247 -0.1440 -0.1281 -0.1141 -0.1075 -0.0715 -0.0702 0.1143 0.1149 0.1460 0.1571 0.1770 0.2250 0.3275 0.3297 0.3398 0.3422 0.3466 0.3709 0.4142 0.4371 0.4612 0.4885 0.5214 0.5272 0.5297 0.5604 0.5809 0.6120 0.6311 0.6931 0.7127 0.7164 0.7578 0.7683 0.7981 0.8076 0.8130 0.8252 0.8319 0.8322 0.8446 0.8522 0.8631 0.8702 0.9029 0.9167 0.9580 1.0624 1.1003 1.1286 1.2280 1.2362 1.3025 1.3276 1.3816 1.3829 1.4556 1.4630 1.6210 1.6593 1.7062 1.7231 1.7413 1.8085 1.8491 1.8951 1.9216 1.9448 2.0198 2.2092 2.2614 2.2832 2.3113 2.3434 2.3611 2.3626 2.3846 2.3960 2.4048 2.4099 2.4248 2.4402 2.4430 2.4556 2.4669 2.5707 2.5793 2.6255 2.6329 2.6467 2.7027 2.7514 2.7598 2.7921 2.8105 2.8343 2.8715 2.8767 2.9269 2.9940 3.0495 3.0775 3.2142 3.2756 3.2995 3.3091 3.3399 3.3632 3.3869 3.4097 3.4553 3.4599 3.5034 3.5207 3.5304 3.5378 3.6125 3.6236 3.6393 3.6440 3.6953 3.7402 3.7785 3.8068 3.8270 3.8427 3.8812 3.9005 3.9140 3.9581 4.0288 4.0289 4.1232 4.1925 4.2328 4.2415 4.2598 4.2708 4.3038 4.3365 5.9784 5.9921 6.1126 6.1204 6.6284 6.9057 7.0666 7.1185 7.2769 7.5923 7.7369 7.8210 7.9286 7.9535 8.0532 8.0668 8.1111 8.1675 8.1841 8.1864 8.2163 8.2277 8.2617 8.2998 8.3040 8.3583 8.3617 8.3876 k = 0.0000 0.0000-0.0526 ( 43324 PWs) bands (ev): -13.8792 -12.8289 -12.8010 -12.6406 -12.4930 -12.4850 -12.4805 -12.4004 -12.3308 -12.1142 -12.0334 -12.0064 -11.9713 -11.9680 -11.9635 -11.9128 -11.8790 -11.8402 -11.8039 -11.7970 -11.6506 -11.6494 -11.6099 -11.6089 -11.5958 -11.5951 -11.5503 -11.5486 -11.5395 -11.5371 -11.4967 -11.4700 -11.4669 -11.4531 -11.4453 -11.4114 -11.4113 -11.4040 -11.3450 -11.3068 -11.3048 -11.2911 -11.2440 -11.2439 -11.1844 -11.1821 -11.1560 -11.1265 -1.5350 -1.1314 -0.8783 -0.2328 -0.1552 -0.1394 -0.1274 -0.1211 -0.0829 -0.0814 0.1118 0.1144 0.1499 0.1549 0.1687 0.2240 0.3333 0.3344 0.3368 0.3390 0.3470 0.3761 0.4299 0.4377 0.4602 0.5037 0.5282 0.5282 0.5412 0.5589 0.5810 0.6392 0.6429 0.6981 0.7200 0.7601 0.7677 0.7772 0.7880 0.8010 0.8044 0.8256 0.8289 0.8329 0.8382 0.8498 0.8624 0.8863 0.8939 0.9256 0.9423 1.0612 1.1039 1.1339 1.3109 1.3444 1.3447 1.3580 1.4430 1.4451 1.4632 1.5226 1.5296 1.5515 1.5602 1.5852 1.7035 1.8160 1.8167 1.8671 1.9160 1.9210 2.0083 2.2298 2.2689 2.2774 2.3053 2.3433 2.3819 2.3884 2.3888 2.3902 2.4064 2.4183 2.4294 2.4318 2.4332 2.4826 2.4975 2.5887 2.5923 2.5931 2.5989 2.6407 2.6678 2.7351 2.7548 2.8064 2.8140 2.8394 2.8451 2.9057 2.9531 2.9794 2.9961 3.0771 3.2122 3.3125 3.3170 3.3299 3.3661 3.3745 3.3874 3.3896 3.4482 3.4566 3.5016 3.5062 3.5453 3.5476 3.5869 3.6133 3.6194 3.6362 3.7199 3.7365 3.7514 3.8211 3.8243 3.8370 3.9001 3.9017 3.9216 3.9923 4.0022 4.0162 4.1168 4.2061 4.2382 4.2589 4.2681 4.2860 4.3066 4.3394 5.9781 5.9906 6.1129 6.1227 6.6303 6.9083 7.0427 7.0951 7.2724 7.5838 7.7322 7.8880 7.8898 7.9886 8.0026 8.1028 8.1237 8.1729 8.1846 8.1938 8.2062 8.2378 8.2654 8.2709 8.2896 8.3519 8.3853 8.4585 k = 0.0000 0.0000-0.0263 ( 43294 PWs) bands (ev): -13.8810 -12.9054 -12.7051 -12.6213 -12.5560 -12.4601 -12.4011 -12.3864 -12.3353 -12.2338 -12.0441 -12.0070 -11.9854 -11.9724 -11.9652 -11.9018 -11.8864 -11.8540 -11.7759 -11.7483 -11.6383 -11.6376 -11.6010 -11.6005 -11.5958 -11.5949 -11.5604 -11.5593 -11.5470 -11.5449 -11.4993 -11.4894 -11.4690 -11.4539 -11.4389 -11.4113 -11.4041 -11.3835 -11.3462 -11.3063 -11.3045 -11.2947 -11.2508 -11.2458 -11.2187 -11.1816 -11.1272 -11.1265 -1.5354 -1.1329 -0.8828 -0.2372 -0.1647 -0.1382 -0.1248 -0.1248 -0.0940 -0.0849 0.1067 0.1150 0.1234 0.1478 0.1647 0.2158 0.3047 0.3253 0.3468 0.3567 0.3613 0.3825 0.4249 0.4348 0.4602 0.5010 0.5181 0.5235 0.5412 0.5626 0.5870 0.6002 0.6031 0.6214 0.6619 0.6619 0.6887 0.7006 0.7664 0.7679 0.7820 0.7953 0.8317 0.8592 0.8608 0.9342 0.9561 0.9663 0.9754 1.0558 1.0698 1.1236 1.2165 1.2356 1.3584 1.4026 1.4083 1.4209 1.4439 1.4594 1.4799 1.5323 1.5428 1.5627 1.5750 1.5930 1.7808 1.8072 1.8558 1.8633 1.8938 1.9588 1.9732 2.0994 2.1035 2.1227 2.2251 2.2273 2.3371 2.3704 2.3758 2.3943 2.3970 2.4049 2.4280 2.4315 2.4382 2.4481 2.4511 2.5134 2.5786 2.5809 2.6039 2.6441 2.6515 2.7384 2.7722 2.8305 2.8960 2.9047 2.9511 2.9661 2.9745 2.9988 3.0859 3.0874 3.1830 3.1971 3.2443 3.2486 3.2508 3.3074 3.3215 3.4326 3.4360 3.4781 3.4916 3.5415 3.5459 3.5489 3.5780 3.6142 3.6167 3.6168 3.6772 3.7025 3.7276 3.7336 3.8006 3.8122 3.8743 3.8754 3.9973 4.0315 4.0742 4.0949 4.1254 4.1281 4.2803 4.3162 4.3351 4.3470 4.3790 4.4029 5.9787 5.9900 6.1130 6.1241 6.6302 6.9084 6.9837 7.1949 7.3004 7.5050 7.7631 7.8836 7.8837 8.0427 8.0610 8.0901 8.1006 8.1247 8.1393 8.2016 8.2290 8.2355 8.2827 8.2885 8.2892 8.2940 8.3240 8.3284 k = 0.0000 0.0000 0.0000 ( 43327 PWs) bands (ev): -13.8828 -12.9359 -12.6946 -12.5825 -12.4900 -12.4585 -12.4018 -12.3822 -12.3308 -12.3212 -12.0566 -12.0181 -12.0077 -11.9917 -11.9735 -11.9251 -11.8520 -11.8454 -11.7490 -11.7219 -11.6207 -11.6193 -11.5984 -11.5983 -11.5884 -11.5883 -11.5734 -11.5733 -11.5580 -11.5567 -11.5146 -11.4932 -11.4678 -11.4549 -11.4353 -11.4112 -11.4042 -11.3539 -11.3460 -11.3058 -11.3043 -11.2958 -11.2802 -11.2476 -11.2268 -11.1811 -11.1278 -11.1116 -1.5358 -1.1345 -0.8873 -0.2416 -0.1702 -0.1545 -0.1266 -0.1132 -0.1056 -0.0856 0.0952 0.1101 0.1170 0.1277 0.1758 0.2070 0.2843 0.3068 0.3592 0.3664 0.3809 0.3925 0.4132 0.4342 0.4578 0.4969 0.5086 0.5212 0.5220 0.5402 0.5602 0.5632 0.5909 0.6024 0.6372 0.6416 0.6466 0.6832 0.7141 0.7399 0.7648 0.8057 0.8459 0.8816 0.8843 0.9624 0.9665 1.0166 1.0226 1.1111 1.1865 1.2447 1.2939 1.3488 1.3818 1.4424 1.4509 1.4698 1.4717 1.4840 1.5553 1.5832 1.5900 1.5919 1.6403 1.6650 1.6818 1.7798 1.8192 1.8904 1.9227 1.9523 1.9997 2.0216 2.0864 2.1190 2.1290 2.1409 2.2013 2.2321 2.2542 2.3113 2.3316 2.3766 2.3834 2.4091 2.4293 2.4359 2.4391 2.4488 2.4728 2.4957 2.6097 2.6347 2.7546 2.7996 2.9043 2.9422 2.9483 2.9653 2.9659 2.9833 3.0141 3.0720 3.1014 3.1138 3.1313 3.1316 3.1797 3.2080 3.2304 3.2594 3.3078 3.3223 3.4502 3.4745 3.4876 3.5352 3.5378 3.5501 3.5623 3.6056 3.6128 3.6230 3.6275 3.6430 3.6734 3.7323 3.7685 3.7903 3.8533 3.8551 3.9776 4.0492 4.0885 4.1470 4.1793 4.1818 4.3011 4.3416 4.3969 4.4109 4.4393 4.4539 5.9786 5.9895 6.1128 6.1250 6.6297 6.9087 6.9561 7.3031 7.3327 7.3991 7.7768 7.8836 7.8857 8.0095 8.0842 8.0937 8.1301 8.1474 8.1519 8.2215 8.2299 8.2323 8.2489 8.2711 8.2821 8.3026 8.3057 8.3140 k = 0.0083 0.0055 0.0000 ( 43341 PWs) bands (ev): -13.8825 -12.9306 -12.6943 -12.5791 -12.4819 -12.4562 -12.4068 -12.3778 -12.3283 -12.3174 -12.0794 -12.0537 -12.0113 -11.9793 -11.9527 -11.9258 -11.8473 -11.8382 -11.7510 -11.7177 -11.6745 -11.6438 -11.6421 -11.6057 -11.5844 -11.5766 -11.5514 -11.5419 -11.5406 -11.5260 -11.5116 -11.4975 -11.4694 -11.4530 -11.4320 -11.4228 -11.3936 -11.3542 -11.3465 -11.3054 -11.3035 -11.2959 -11.2809 -11.2489 -11.2284 -11.1790 -11.1266 -11.1121 -1.5388 -1.1332 -0.8833 -0.2395 -0.1730 -0.1487 -0.1307 -0.1088 -0.1009 -0.0802 0.0327 0.0491 0.1509 0.1594 0.1629 0.2029 0.2578 0.2703 0.3259 0.3372 0.4156 0.4241 0.4491 0.4825 0.4952 0.4988 0.5063 0.5119 0.5252 0.5360 0.5501 0.5628 0.5759 0.6074 0.6425 0.6550 0.6778 0.6964 0.7225 0.7459 0.7646 0.8109 0.8505 0.8715 0.8869 0.9226 0.9799 1.0170 1.0426 1.1350 1.1635 1.2175 1.2946 1.3128 1.3398 1.3911 1.4112 1.4568 1.5218 1.5304 1.5443 1.5945 1.6391 1.6590 1.6664 1.6789 1.6858 1.7847 1.8261 1.8849 1.8940 1.9147 2.0077 2.0478 2.0687 2.0786 2.1046 2.1768 2.2009 2.2432 2.3121 2.3196 2.3382 2.3597 2.3666 2.3965 2.4022 2.4223 2.4443 2.4601 2.4835 2.5148 2.5590 2.6693 2.7188 2.8255 2.8322 2.8982 2.9567 2.9635 2.9922 3.0081 3.0119 3.0453 3.0870 3.1269 3.1561 3.1635 3.1973 3.2222 3.2632 3.2797 3.3127 3.3481 3.4583 3.4768 3.4859 3.5093 3.5368 3.5484 3.5537 3.5832 3.6076 3.6189 3.6329 3.6552 3.6642 3.7351 3.7776 3.7999 3.8379 3.8950 3.9681 4.0321 4.0565 4.1330 4.1624 4.2224 4.2833 4.3223 4.3748 4.4079 4.4314 4.4665 5.9787 5.9912 6.1091 6.1230 6.6273 6.8995 6.9915 7.3232 7.3371 7.4177 7.7734 7.8585 7.9259 8.0036 8.0684 8.0996 8.1017 8.1449 8.1525 8.1943 8.2084 8.2164 8.2345 8.2571 8.2719 8.2933 8.2970 8.3249 k = 0.0165 0.0110 0.0000 ( 43338 PWs) bands (ev): -13.8817 -12.9145 -12.6929 -12.5683 -12.4592 -12.4524 -12.4166 -12.3649 -12.3205 -12.3079 -12.1264 -12.1072 -12.0231 -11.9859 -11.9401 -11.8980 -11.8489 -11.8122 -11.7561 -11.7347 -11.7080 -11.7025 -11.6843 -11.6324 -11.6050 -11.5469 -11.5218 -11.5160 -11.5092 -11.4998 -11.4933 -11.4908 -11.4739 -11.4486 -11.4346 -11.4226 -11.3812 -11.3546 -11.3473 -11.3045 -11.3014 -11.2963 -11.2825 -11.2527 -11.2317 -11.1742 -11.1250 -11.1120 -1.5466 -1.1298 -0.8728 -0.2343 -0.1777 -0.1426 -0.1325 -0.0966 -0.0882 -0.0655 -0.0323 -0.0077 0.0741 0.1357 0.1709 0.2029 0.2240 0.2821 0.3187 0.3851 0.3929 0.4128 0.4526 0.4621 0.4705 0.4871 0.5052 0.5086 0.5153 0.5292 0.5629 0.6050 0.6208 0.6434 0.6774 0.7081 0.7308 0.7549 0.7630 0.7693 0.7765 0.8243 0.8563 0.8640 0.8817 0.9170 0.9867 1.0216 1.0430 1.0705 1.1669 1.1800 1.2324 1.2682 1.3273 1.3917 1.4279 1.4656 1.5030 1.5230 1.5467 1.6381 1.6611 1.6908 1.7192 1.7403 1.7685 1.8052 1.8263 1.8378 1.8993 1.9246 1.9526 1.9958 2.0776 2.0875 2.1531 2.1822 2.2090 2.2564 2.2836 2.2909 2.3279 2.3441 2.3478 2.3843 2.3950 2.4286 2.4642 2.4786 2.4998 2.5388 2.5619 2.6038 2.7070 2.7571 2.8353 2.8591 2.8748 2.9438 2.9950 3.0278 3.0764 3.0804 3.1017 3.1183 3.1654 3.2193 3.2472 3.2704 3.2951 3.3168 3.3681 3.3976 3.4335 3.4484 3.4758 3.4924 3.5209 3.5249 3.5333 3.5592 3.5821 3.6099 3.6381 3.6853 3.6930 3.7428 3.7936 3.8211 3.8488 3.9007 3.9597 3.9729 4.0452 4.1135 4.1490 4.2265 4.2612 4.2698 4.3288 4.4021 4.4127 4.4813 5.9796 5.9978 6.0999 6.1193 6.6213 6.8774 7.0891 7.3481 7.3791 7.4714 7.7656 7.8572 7.9645 7.9881 8.0381 8.0638 8.0926 8.1082 8.1386 8.1571 8.1728 8.1960 8.2025 8.2346 8.2478 8.2658 8.2783 8.2976 k = 0.0248 0.0165 0.0000 ( 43315 PWs) bands (ev): -13.8805 -12.8880 -12.6895 -12.5493 -12.4612 -12.4277 -12.4111 -12.3436 -12.3099 -12.2939 -12.1952 -12.1448 -12.0470 -12.0175 -11.9329 -11.8660 -11.8489 -11.7980 -11.7851 -11.7687 -11.7527 -11.7204 -11.6934 -11.6554 -11.6172 -11.5423 -11.5192 -11.5041 -11.4915 -11.4854 -11.4811 -11.4647 -11.4566 -11.4406 -11.4277 -11.4098 -11.3681 -11.3548 -11.3465 -11.3038 -11.3004 -11.2958 -11.2843 -11.2583 -11.2349 -11.1693 -11.1274 -11.1077 -1.5561 -1.1243 -0.8591 -0.2300 -0.1808 -0.1510 -0.1160 -0.0795 -0.0772 -0.0676 -0.0523 -0.0414 0.0077 0.1151 0.1438 0.1866 0.2260 0.3042 0.3364 0.3412 0.3821 0.4004 0.4092 0.4261 0.4359 0.4473 0.4593 0.4700 0.4960 0.5454 0.5699 0.6332 0.6401 0.6525 0.7315 0.7579 0.7743 0.7947 0.8273 0.8400 0.8607 0.8647 0.8810 0.8934 0.9170 0.9475 0.9786 0.9956 1.0348 1.0469 1.1169 1.1660 1.1955 1.2895 1.3385 1.4333 1.4472 1.4745 1.5076 1.5470 1.5647 1.6024 1.6567 1.6946 1.7245 1.7686 1.8003 1.8116 1.8362 1.8662 1.9143 1.9404 1.9727 2.0366 2.0779 2.1062 2.1492 2.2048 2.2166 2.2183 2.2421 2.2643 2.2877 2.2889 2.3545 2.3702 2.3766 2.4132 2.4416 2.4827 2.5028 2.5658 2.6071 2.6571 2.7020 2.7426 2.7682 2.7750 2.8764 2.9470 2.9742 3.0255 3.0454 3.1029 3.1435 3.1719 3.2151 3.2542 3.2857 3.2987 3.3225 3.3406 3.3700 3.3715 3.3981 3.4392 3.4557 3.4681 3.4815 3.5171 3.5283 3.5455 3.6009 3.6387 3.6633 3.7251 3.7444 3.7632 3.7814 3.8236 3.8577 3.8812 3.8869 4.0255 4.0589 4.0985 4.1272 4.1690 4.1917 4.2684 4.2721 4.3793 4.4052 4.4875 5.9809 6.0083 6.0887 6.1144 6.6139 6.8461 7.2338 7.3647 7.4588 7.5538 7.7668 7.8716 7.9580 7.9876 8.0043 8.0322 8.0577 8.0771 8.0943 8.1267 8.1438 8.1573 8.1782 8.1954 8.2176 8.2232 8.2518 8.2937 k = 0.0330 0.0220 0.0000 ( 43299 PWs) bands (ev): -13.8791 -12.8515 -12.6830 -12.5229 -12.4841 -12.4020 -12.3750 -12.3143 -12.3079 -12.2773 -12.2567 -12.1776 -12.0786 -12.0556 -11.9489 -11.8819 -11.8485 -11.8364 -11.8075 -11.7632 -11.7547 -11.7349 -11.6799 -11.6749 -11.6198 -11.5572 -11.5240 -11.5071 -11.5016 -11.4768 -11.4597 -11.4452 -11.4328 -11.4185 -11.4089 -11.3955 -11.3582 -11.3523 -11.3406 -11.3059 -11.3016 -11.2948 -11.2836 -11.2627 -11.2371 -11.1665 -11.1333 -11.1004 -1.5646 -1.1177 -0.8461 -0.2342 -0.1782 -0.1549 -0.1039 -0.0944 -0.0836 -0.0518 -0.0449 -0.0295 -0.0107 0.1132 0.1298 0.1925 0.2266 0.2622 0.2850 0.3238 0.3354 0.3590 0.3639 0.3705 0.3961 0.4034 0.4254 0.4494 0.4673 0.5647 0.6097 0.6268 0.6445 0.6744 0.7198 0.7754 0.7793 0.8051 0.8161 0.8433 0.8750 0.8877 0.9085 0.9551 0.9800 1.0049 1.0254 1.0575 1.0869 1.0972 1.1649 1.1822 1.2499 1.3180 1.3570 1.4565 1.4770 1.4846 1.5254 1.5526 1.5711 1.6377 1.6415 1.6853 1.7431 1.7701 1.7777 1.7917 1.8592 1.8784 1.9208 1.9496 2.0281 2.0687 2.1139 2.1276 2.1373 2.1634 2.1747 2.2011 2.2244 2.2422 2.2730 2.2768 2.2949 2.3274 2.3722 2.4333 2.4630 2.4947 2.5278 2.5799 2.6167 2.6784 2.6853 2.7151 2.8033 2.8308 2.8452 2.8976 2.9470 2.9701 3.0075 3.1193 3.1475 3.1858 3.2130 3.2294 3.2589 3.2677 3.2929 3.3272 3.3554 3.3855 3.4025 3.4173 3.4388 3.4631 3.5085 3.5234 3.5582 3.5807 3.6375 3.6658 3.6820 3.7437 3.7510 3.7660 3.7930 3.8221 3.8760 3.9067 3.9352 4.0059 4.0582 4.0750 4.1018 4.1322 4.1741 4.2143 4.2562 4.3326 4.4094 4.4787 5.9822 6.0217 6.0777 6.1094 6.6066 6.8113 7.3820 7.4085 7.5526 7.6513 7.7878 7.8891 7.9306 7.9572 7.9813 8.0089 8.0332 8.0419 8.0629 8.0950 8.1111 8.1275 8.1404 8.1549 8.1768 8.1909 8.2370 8.2583 k = 0.0413 0.0275 0.0000 ( 43276 PWs) bands (ev): -13.8778 -12.8057 -12.6729 -12.5140 -12.4891 -12.3766 -12.3637 -12.3241 -12.2792 -12.2706 -12.2425 -12.2067 -12.1148 -12.0968 -11.9847 -11.9376 -11.9148 -11.8428 -11.7767 -11.7660 -11.7539 -11.7111 -11.6916 -11.6658 -11.6147 -11.5754 -11.5458 -11.5266 -11.4987 -11.4742 -11.4401 -11.4299 -11.4105 -11.3957 -11.3929 -11.3814 -11.3576 -11.3471 -11.3300 -11.3107 -11.3055 -11.2960 -11.2757 -11.2625 -11.2380 -11.1677 -11.1401 -11.0929 -1.5705 -1.1107 -0.8355 -0.2490 -0.1649 -0.1483 -0.1070 -0.0924 -0.0717 -0.0626 -0.0275 0.0112 0.0218 0.1263 0.1347 0.1803 0.2050 0.2268 0.2420 0.2472 0.2594 0.2906 0.3213 0.3393 0.3597 0.3742 0.4078 0.4305 0.4732 0.5635 0.5926 0.6123 0.6374 0.6746 0.7171 0.7330 0.7577 0.7856 0.8076 0.8734 0.8960 0.9037 0.9446 0.9931 1.0108 1.0316 1.0719 1.0789 1.1181 1.1997 1.2357 1.2690 1.3984 1.4081 1.4316 1.4776 1.4918 1.5433 1.5482 1.5680 1.5892 1.6085 1.6497 1.7082 1.7424 1.7582 1.8035 1.8458 1.8884 1.8998 1.9063 1.9561 1.9952 2.0116 2.0311 2.0732 2.1285 2.1535 2.1722 2.1886 2.2133 2.2519 2.2733 2.3049 2.3259 2.3891 2.3966 2.4543 2.4754 2.5190 2.5282 2.5633 2.6143 2.6413 2.6813 2.7216 2.7544 2.8187 2.8276 2.8904 2.9114 2.9288 2.9669 3.0007 3.0908 3.1433 3.1867 3.2121 3.2307 3.2397 3.2999 3.3216 3.3413 3.3517 3.3722 3.3991 3.4319 3.5186 3.5301 3.5719 3.5889 3.6181 3.6475 3.6680 3.7063 3.7292 3.7886 3.8152 3.8281 3.8655 3.9205 3.9336 3.9718 3.9879 4.0253 4.0442 4.0732 4.1423 4.1570 4.2177 4.2404 4.2775 4.4031 4.4550 5.9837 6.0364 6.0677 6.1053 6.5997 6.7788 7.3977 7.5861 7.6606 7.7404 7.8286 7.8889 7.9091 7.9338 7.9537 7.9859 7.9979 8.0323 8.0452 8.0540 8.0793 8.0867 8.1092 8.1260 8.1366 8.1586 8.1922 8.2330 k = 0.0495 0.0330 0.0000 ( 43277 PWs) bands (ev): -13.8766 -12.7521 -12.6596 -12.5426 -12.4654 -12.4276 -12.3477 -12.2772 -12.2514 -12.2355 -12.2312 -12.2080 -12.1519 -12.1375 -12.0298 -11.9997 -11.9857 -11.8406 -11.7869 -11.7543 -11.7236 -11.7052 -11.6809 -11.6511 -11.6063 -11.5952 -11.5704 -11.5547 -11.4899 -11.4743 -11.4404 -11.4042 -11.3907 -11.3827 -11.3778 -11.3685 -11.3574 -11.3452 -11.3305 -11.3182 -11.3130 -11.2905 -11.2652 -11.2569 -11.2369 -11.1731 -11.1462 -11.0866 -1.5737 -1.1045 -0.8286 -0.2684 -0.1367 -0.1256 -0.0895 -0.0833 -0.0754 -0.0265 -0.0111 0.0360 0.0658 0.0987 0.1433 0.1520 0.1564 0.1599 0.1800 0.2168 0.2492 0.2735 0.2873 0.3037 0.3191 0.3222 0.3970 0.4355 0.4853 0.5300 0.5467 0.5708 0.6283 0.6420 0.6767 0.6983 0.7698 0.7787 0.8442 0.9054 0.9169 0.9451 0.9847 1.0042 1.0229 1.0521 1.0849 1.1104 1.1504 1.2247 1.2770 1.2804 1.4292 1.4670 1.4975 1.5473 1.5899 1.6028 1.6256 1.6487 1.6640 1.6825 1.6993 1.7132 1.7407 1.7906 1.7986 1.8555 1.8874 1.8961 1.9208 1.9477 1.9695 1.9928 2.0242 2.0546 2.1024 2.1328 2.1462 2.1690 2.1826 2.2834 2.3097 2.3217 2.3702 2.4030 2.4076 2.4982 2.5119 2.5165 2.5549 2.5625 2.5798 2.6070 2.6198 2.6569 2.6790 2.7154 2.7318 2.8213 2.8314 2.8740 2.9917 3.0248 3.0300 3.1217 3.1338 3.1536 3.2385 3.2503 3.2870 3.3106 3.3247 3.3627 3.3645 3.3811 3.4153 3.5211 3.5330 3.5399 3.6155 3.6579 3.6971 3.7036 3.7421 3.7778 3.8134 3.8475 3.8587 3.8856 3.9178 3.9392 3.9688 4.0084 4.0602 4.0664 4.0922 4.0983 4.1586 4.1928 4.2372 4.2663 4.3812 4.4158 5.9852 6.0492 6.0593 6.1017 6.5944 6.7529 7.4090 7.7080 7.7793 7.8396 7.8517 7.8811 7.9110 7.9140 7.9424 7.9569 7.9827 8.0101 8.0317 8.0366 8.0535 8.0696 8.0797 8.1010 8.1214 8.1331 8.1530 8.1992 k = 0.0578 0.0385 0.0000 ( 43266 PWs) bands (ev): -13.8758 -12.6936 -12.6455 -12.5728 -12.5113 -12.4182 -12.3183 -12.2606 -12.2495 -12.2071 -12.1854 -12.1788 -12.1771 -12.1602 -12.0768 -12.0618 -12.0554 -11.8378 -11.7944 -11.7517 -11.7142 -11.6858 -11.6505 -11.6359 -11.6169 -11.5993 -11.5942 -11.5848 -11.4827 -11.4746 -11.4439 -11.3834 -11.3771 -11.3740 -11.3663 -11.3588 -11.3559 -11.3440 -11.3394 -11.3302 -11.3202 -11.2843 -11.2547 -11.2512 -11.2340 -11.1799 -11.1508 -11.0825 -1.5750 -1.1005 -0.8246 -0.2839 -0.0957 -0.0833 -0.0665 -0.0553 -0.0503 -0.0152 0.0079 0.0235 0.0308 0.0625 0.0779 0.1185 0.1384 0.1673 0.1803 0.2101 0.2438 0.2498 0.2610 0.2722 0.3056 0.3324 0.3773 0.4439 0.4577 0.4775 0.5091 0.5551 0.6162 0.6253 0.6543 0.6679 0.7624 0.8058 0.8773 0.9256 0.9374 0.9656 0.9836 1.0188 1.0304 1.0854 1.1165 1.1251 1.1799 1.2082 1.2523 1.3350 1.4338 1.4576 1.4882 1.5482 1.5688 1.6203 1.6346 1.6974 1.7109 1.7622 1.7944 1.8179 1.8361 1.8746 1.8834 1.8984 1.9173 1.9269 1.9420 1.9562 1.9798 2.0104 2.0254 2.0758 2.1124 2.1200 2.1338 2.1857 2.2168 2.2642 2.2919 2.3063 2.3347 2.3553 2.3681 2.4116 2.4468 2.4624 2.5135 2.5381 2.5569 2.5915 2.6092 2.6257 2.6634 2.6888 2.7313 2.7650 2.7909 2.8478 2.9026 2.9219 3.0310 3.1307 3.1512 3.1995 3.2112 3.2887 3.2938 3.3099 3.3291 3.3375 3.3765 3.3834 3.4244 3.4675 3.4727 3.5064 3.6368 3.6583 3.7450 3.7583 3.7841 3.8167 3.8477 3.8641 3.8772 3.9159 3.9211 3.9375 3.9724 3.9930 4.0352 4.0737 4.1051 4.1333 4.1680 4.1984 4.2469 4.2740 4.3438 4.3637 5.9864 6.0533 6.0593 6.0994 6.5910 6.7366 7.4151 7.7860 7.8244 7.8369 7.8680 7.9004 7.9113 7.9185 7.9399 7.9704 7.9838 8.0152 8.0306 8.0378 8.0438 8.0642 8.0740 8.0850 8.1154 8.1187 8.1253 8.1482 k = 0.0661 0.0440 0.0000 ( 43256 PWs) bands (ev): -13.8756 -12.6505 -12.6400 -12.6000 -12.5399 -12.4066 -12.2962 -12.2805 -12.2249 -12.2220 -12.1936 -12.1379 -12.1359 -12.1286 -12.1205 -12.1100 -12.1091 -11.8366 -11.7971 -11.7505 -11.7176 -11.6612 -11.6395 -11.6218 -11.6180 -11.6173 -11.6086 -11.5957 -11.4800 -11.4743 -11.4460 -11.3753 -11.3738 -11.3676 -11.3601 -11.3549 -11.3527 -11.3489 -11.3412 -11.3375 -11.3252 -11.2824 -11.2510 -11.2471 -11.2330 -11.1830 -11.1526 -11.0810 -1.5753 -1.0987 -0.8234 -0.2896 -0.0561 -0.0427 -0.0393 -0.0307 -0.0303 -0.0199 -0.0124 -0.0091 0.0023 0.0098 0.0561 0.0978 0.1782 0.1820 0.1870 0.2086 0.2244 0.2301 0.2414 0.2486 0.3359 0.3645 0.3649 0.4172 0.4203 0.4647 0.5129 0.5432 0.6107 0.6269 0.6425 0.6607 0.7592 0.8166 0.8903 0.9302 0.9552 0.9553 0.9856 1.0114 1.0726 1.0850 1.0864 1.1816 1.2008 1.2054 1.2113 1.3668 1.4440 1.4739 1.4776 1.4834 1.5727 1.5882 1.6456 1.7198 1.7249 1.7663 1.7892 1.8514 1.8623 1.8755 1.8928 1.9105 1.9175 1.9884 2.0461 2.0516 2.0785 2.0949 2.1212 2.1407 2.1466 2.1604 2.1687 2.1805 2.1960 2.1990 2.2030 2.2061 2.2237 2.2255 2.2716 2.3611 2.3864 2.4654 2.4958 2.5306 2.5865 2.6333 2.6531 2.6618 2.6640 2.6710 2.6726 2.7569 2.7783 2.7959 2.8737 2.9293 2.9796 3.1317 3.1786 3.2275 3.2359 3.2476 3.2838 3.3206 3.3632 3.3792 3.3820 3.3943 3.4002 3.4148 3.4465 3.4745 3.6424 3.6592 3.7586 3.7705 3.8032 3.8286 3.8654 3.8808 3.8971 3.9149 3.9505 3.9518 3.9872 3.9922 3.9951 3.9975 4.1232 4.1596 4.1802 4.2463 4.2516 4.2858 4.3101 4.3248 5.9869 6.0510 6.0633 6.0986 6.5897 6.7310 7.4162 7.8178 7.8383 7.8473 7.8618 7.8804 7.9016 7.9209 7.9225 7.9743 7.9874 8.0237 8.0314 8.0454 8.0527 8.0553 8.0792 8.0879 8.0903 8.1056 8.1139 8.1929 k = 0.0661 0.0440 0.0263 ( 43292 PWs) bands (ev): -13.8743 -12.6198 -12.6088 -12.5694 -12.5388 -12.4111 -12.4038 -12.3873 -12.3395 -12.2779 -12.1688 -12.1274 -12.1149 -12.0545 -12.0272 -12.0263 -11.9945 -11.8559 -11.8271 -11.7876 -11.7539 -11.6754 -11.6566 -11.6294 -11.6203 -11.6054 -11.5927 -11.5914 -11.4781 -11.4643 -11.4400 -11.4054 -11.4047 -11.3795 -11.3676 -11.3613 -11.3491 -11.3258 -11.3228 -11.3173 -11.2915 -11.2788 -11.2505 -11.2471 -11.2440 -11.1956 -11.1577 -11.0820 -1.5753 -1.0988 -0.8154 -0.2895 -0.0526 -0.0411 -0.0387 -0.0375 -0.0368 -0.0241 -0.0167 -0.0127 -0.0064 0.0068 0.0966 0.1259 0.1877 0.2023 0.2047 0.2093 0.2245 0.2270 0.2406 0.2428 0.3301 0.3348 0.3394 0.4136 0.4227 0.5364 0.5913 0.6077 0.6638 0.6842 0.6999 0.7217 0.7890 0.8048 0.8721 0.8949 0.9087 0.9179 0.9571 0.9612 1.0148 1.0558 1.0798 1.0956 1.1202 1.1467 1.1783 1.2660 1.3424 1.3904 1.3999 1.4010 1.5347 1.5634 1.5641 1.5881 1.6212 1.7536 1.7708 1.7731 1.8222 1.9037 1.9229 1.9561 1.9818 2.0576 2.0885 2.0945 2.1543 2.1545 2.1564 2.1631 2.1678 2.1684 2.1690 2.1917 2.2006 2.2123 2.2333 2.3172 2.3495 2.3600 2.3960 2.4092 2.4306 2.4710 2.4943 2.5366 2.5904 2.6728 2.6788 2.7072 2.7088 2.7099 2.7210 2.7569 2.7679 2.8004 2.8350 2.9126 2.9461 3.0939 3.1248 3.1409 3.2207 3.2235 3.2291 3.3400 3.3712 3.3800 3.4228 3.4372 3.4914 3.4950 3.5157 3.5486 3.6092 3.6718 3.7419 3.7429 3.7891 3.8130 3.8170 3.8208 3.8508 3.8798 3.9147 3.9237 3.9265 3.9620 4.0427 4.0629 4.1497 4.1506 4.1686 4.2146 4.2311 4.2533 4.2807 4.3034 5.9867 6.0501 6.0627 6.0981 6.5885 6.7307 7.3776 7.8058 7.8326 7.8371 7.8630 7.8631 7.8816 7.8865 7.9070 7.9840 8.0237 8.0350 8.0358 8.0365 8.0464 8.0669 8.0786 8.1200 8.1220 8.1431 8.1701 8.1823 k = 0.0661 0.0440 0.0526 ( 43312 PWs) bands (ev): -13.8730 -12.5376 -12.5368 -12.5299 -12.5277 -12.5079 -12.5024 -12.4501 -12.4173 -12.3073 -12.1656 -12.1261 -12.1141 -11.9535 -11.9353 -11.9069 -11.8946 -11.8895 -11.8806 -11.8682 -11.8391 -11.6858 -11.6677 -11.6354 -11.6226 -11.5972 -11.5894 -11.5828 -11.4762 -11.4451 -11.4332 -11.4327 -11.4219 -11.3869 -11.3795 -11.3613 -11.3484 -11.3162 -11.3139 -11.2820 -11.2758 -11.2680 -11.2564 -11.2546 -11.2416 -11.2179 -11.1635 -11.0830 -1.5753 -1.0989 -0.8076 -0.2895 -0.0497 -0.0426 -0.0398 -0.0333 -0.0318 -0.0316 -0.0275 -0.0226 -0.0175 0.0215 0.1365 0.1468 0.2081 0.2089 0.2206 0.2209 0.2214 0.2311 0.2324 0.2457 0.3006 0.3129 0.3235 0.4100 0.4278 0.6514 0.6929 0.7126 0.7562 0.7927 0.8134 0.8258 0.8377 0.8475 0.8544 0.8554 0.8687 0.8981 0.9124 0.9247 0.9277 0.9291 0.9332 0.9522 0.9743 0.9826 0.9838 1.1895 1.3471 1.3500 1.3530 1.3741 1.5848 1.5968 1.6066 1.6087 1.6367 1.6909 1.6932 1.7082 1.7676 1.8316 1.8602 1.9091 1.9799 2.0333 2.0919 2.1438 2.1443 2.1517 2.1519 2.1641 2.1669 2.1985 2.2069 2.2086 2.3100 2.3260 2.3706 2.3909 2.4117 2.4222 2.4586 2.4940 2.5020 2.5206 2.5233 2.5337 2.5819 2.6875 2.6937 2.7143 2.7191 2.7228 2.7786 2.8039 2.8212 2.9061 2.9080 2.9290 2.9377 2.9698 2.9764 3.1287 3.2023 3.2083 3.2193 3.3124 3.3890 3.4372 3.4487 3.4504 3.4893 3.5011 3.5376 3.5998 3.6332 3.6404 3.7034 3.7241 3.7736 3.7798 3.7971 3.8281 3.8417 3.8523 3.8680 3.8880 3.8992 3.9721 4.0597 4.1042 4.1413 4.1665 4.1717 4.1761 4.2079 4.2083 4.2417 4.2716 5.9864 6.0491 6.0625 6.0973 6.5877 6.7298 7.3448 7.7834 7.8155 7.8268 7.8484 7.8555 7.8651 7.8878 7.8936 7.9703 8.0217 8.0338 8.0455 8.0632 8.0772 8.0884 8.1069 8.1185 8.1204 8.1646 8.1737 8.2196 k = 0.0578 0.0385 0.0526 ( 43300 PWs) bands (ev): -13.8732 -12.5906 -12.5725 -12.5378 -12.5234 -12.5001 -12.4482 -12.4367 -12.3949 -12.3132 -12.1764 -12.1551 -12.0647 -11.9626 -11.9320 -11.9130 -11.8996 -11.8933 -11.8744 -11.8483 -11.8288 -11.6936 -11.6749 -11.6520 -11.6147 -11.5934 -11.5828 -11.5727 -11.4763 -11.4459 -11.4355 -11.4322 -11.4219 -11.3890 -11.3821 -11.3647 -11.3529 -11.3180 -11.3132 -11.2906 -11.2774 -11.2687 -11.2581 -11.2538 -11.2373 -11.2131 -11.1630 -11.0843 -1.5750 -1.1000 -0.8089 -0.2833 -0.0849 -0.0780 -0.0704 -0.0679 -0.0652 -0.0024 0.0037 0.0160 0.0279 0.0463 0.1298 0.1392 0.1808 0.1840 0.1947 0.2005 0.2611 0.2653 0.2656 0.2848 0.3193 0.3212 0.3428 0.3775 0.4866 0.6490 0.6920 0.7080 0.7520 0.7871 0.8110 0.8249 0.8329 0.8470 0.8489 0.8551 0.8646 0.8915 0.9080 0.9155 0.9199 0.9291 0.9343 0.9448 0.9796 0.9841 1.0034 1.1849 1.3060 1.3340 1.3590 1.3957 1.5505 1.5745 1.6073 1.6453 1.6607 1.6899 1.7111 1.7464 1.7722 1.8209 1.8765 1.8987 1.9059 1.9274 1.9333 1.9462 1.9683 2.0252 2.1484 2.2059 2.2701 2.3055 2.3128 2.3363 2.3412 2.3558 2.4065 2.4160 2.4292 2.4559 2.4738 2.4963 2.5270 2.5390 2.5526 2.5750 2.5954 2.6027 2.6331 2.6849 2.7333 2.7723 2.7884 2.8220 2.8738 2.8888 2.9030 2.9191 2.9486 2.9729 3.0024 3.1236 3.1995 3.2119 3.2306 3.3185 3.3797 3.4281 3.4578 3.4618 3.4734 3.4951 3.5488 3.5759 3.6106 3.6570 3.7059 3.7158 3.7701 3.7813 3.7896 3.8289 3.8417 3.8548 3.8792 3.9010 3.9131 3.9652 4.0485 4.0978 4.1300 4.1368 4.1510 4.1801 4.1910 4.2231 4.2591 4.2846 5.9859 6.0513 6.0592 6.0980 6.5889 6.7353 7.3452 7.7763 7.8045 7.8207 7.8345 7.8683 7.8781 7.8920 7.9054 7.9700 7.9978 8.0182 8.0283 8.0638 8.0711 8.0815 8.1082 8.1233 8.1467 8.1663 8.1935 8.2142 k = 0.0495 0.0330 0.0526 ( 43290 PWs) bands (ev): -13.8738 -12.6486 -12.6252 -12.5612 -12.5318 -12.4770 -12.4145 -12.3928 -12.3585 -12.3028 -12.2315 -12.1314 -12.0133 -11.9744 -11.9486 -11.9100 -11.9044 -11.8910 -11.8515 -11.8198 -11.8048 -11.7103 -11.6965 -11.6690 -11.6192 -11.5805 -11.5660 -11.5502 -11.4771 -11.4483 -11.4389 -11.4345 -11.4219 -11.3958 -11.3901 -11.3744 -11.3650 -11.3267 -11.3101 -11.3080 -11.2783 -11.2724 -11.2646 -11.2480 -11.2304 -11.2024 -11.1620 -11.0883 -1.5738 -1.1038 -0.8138 -0.2671 -0.1186 -0.1109 -0.0986 -0.0934 -0.0919 -0.0088 0.0133 0.0186 0.0570 0.1029 0.1129 0.1328 0.1636 0.1930 0.2028 0.2252 0.2825 0.3009 0.3129 0.3183 0.3345 0.3728 0.3946 0.4034 0.5587 0.6409 0.6886 0.6972 0.7349 0.7767 0.8013 0.8190 0.8234 0.8320 0.8359 0.8510 0.8553 0.8771 0.8943 0.9025 0.9108 0.9188 0.9294 0.9376 0.9760 1.0108 1.0346 1.1689 1.2464 1.3163 1.3544 1.4035 1.5243 1.5692 1.6044 1.6518 1.6545 1.6596 1.6825 1.6985 1.7085 1.7194 1.7599 1.8121 1.8355 1.8694 1.8745 1.9017 1.9648 2.0545 2.1113 2.1734 2.2352 2.3040 2.3138 2.3491 2.3603 2.3975 2.4112 2.4419 2.4435 2.4682 2.5108 2.5318 2.5336 2.5897 2.5940 2.6236 2.6789 2.6861 2.7175 2.7313 2.7399 2.7739 2.7895 2.8220 2.8668 2.8822 2.9308 2.9714 2.9749 3.0111 3.0304 3.1083 3.1846 3.2177 3.2393 3.3250 3.3704 3.4038 3.4334 3.4470 3.4923 3.5124 3.5260 3.5706 3.5900 3.6756 3.7136 3.7174 3.7514 3.7788 3.7919 3.8233 3.8419 3.8491 3.8704 3.9217 3.9562 3.9628 4.0168 4.0716 4.0867 4.1143 4.1239 4.1650 4.1789 4.2303 4.2827 4.3056 5.9849 6.0494 6.0573 6.1003 6.5927 6.7515 7.3423 7.7074 7.7630 7.8050 7.8343 7.8629 7.8965 7.9047 7.9058 7.9303 7.9896 8.0018 8.0288 8.0548 8.0721 8.1055 8.1187 8.1373 8.1608 8.1772 8.1908 8.2284 k = 0.0413 0.0275 0.0526 ( 43306 PWs) bands (ev): -13.8748 -12.7010 -12.6754 -12.5833 -12.5392 -12.4564 -12.4001 -12.3908 -12.2984 -12.2846 -12.2498 -12.1054 -11.9880 -11.9672 -11.9650 -11.9154 -11.9004 -11.8728 -11.8242 -11.7891 -11.7752 -11.7275 -11.7235 -11.6805 -11.6316 -11.5638 -11.5467 -11.5247 -11.4795 -11.4532 -11.4429 -11.4414 -11.4224 -11.4081 -11.4028 -11.3894 -11.3834 -11.3359 -11.3306 -11.3061 -11.2828 -11.2721 -11.2704 -11.2409 -11.2255 -11.1903 -11.1613 -11.0945 -1.5705 -1.1094 -0.8221 -0.2471 -0.1370 -0.1290 -0.1168 -0.1079 -0.0964 -0.0379 -0.0072 0.0040 0.0342 0.0776 0.1044 0.1798 0.1974 0.2353 0.2528 0.2821 0.3081 0.3373 0.3462 0.3656 0.3736 0.4287 0.4501 0.4704 0.5999 0.6437 0.6678 0.6971 0.7043 0.7661 0.7822 0.7853 0.7970 0.8148 0.8301 0.8396 0.8446 0.8659 0.8799 0.8827 0.9015 0.9060 0.9233 0.9471 0.9712 1.0243 1.0687 1.1433 1.2129 1.2918 1.3350 1.3978 1.4519 1.4749 1.4801 1.4904 1.5285 1.5342 1.6105 1.6326 1.6946 1.7273 1.7553 1.8453 1.8876 1.9081 1.9412 1.9774 1.9954 2.0600 2.1073 2.1451 2.2087 2.2363 2.2756 2.2987 2.3325 2.3532 2.3929 2.4246 2.4433 2.4517 2.4758 2.5301 2.5623 2.5952 2.6329 2.6718 2.7172 2.7259 2.7605 2.8008 2.8091 2.8574 2.8608 2.8900 2.9063 2.9443 2.9582 2.9887 3.0097 3.0344 3.0825 3.1035 3.1629 3.2235 3.2250 3.3032 3.3567 3.3833 3.4085 3.4275 3.4632 3.4790 3.5474 3.5902 3.6411 3.6628 3.6985 3.7518 3.7681 3.7847 3.7900 3.8138 3.8218 3.8498 3.8665 3.9119 3.9518 3.9831 4.0028 4.0270 4.0628 4.0937 4.1178 4.1504 4.1587 4.2302 4.2999 4.3216 5.9834 6.0363 6.0660 6.1035 6.5985 6.7773 7.3340 7.5739 7.6476 7.7493 7.8316 7.8515 7.9054 7.9164 7.9405 7.9576 8.0002 8.0214 8.0385 8.0459 8.0952 8.1356 8.1464 8.1629 8.1791 8.2004 8.2131 8.2632 k = 0.0330 0.0220 0.0526 ( 43342 PWs) bands (ev): -13.8760 -12.7458 -12.7191 -12.6030 -12.5417 -12.4388 -12.4234 -12.3714 -12.3341 -12.2295 -12.1905 -12.0822 -11.9987 -11.9768 -11.9343 -11.9129 -11.8926 -11.8590 -11.7933 -11.7591 -11.7554 -11.7388 -11.7355 -11.6830 -11.6457 -11.5472 -11.5278 -11.5012 -11.4852 -11.4622 -11.4551 -11.4474 -11.4304 -11.4257 -11.4138 -11.4068 -11.4063 -11.3505 -11.3423 -11.3062 -11.2898 -11.2759 -11.2666 -11.2344 -11.2213 -11.1792 -11.1617 -11.1024 -1.5647 -1.1159 -0.8339 -0.2307 -0.1419 -0.1331 -0.1250 -0.1066 -0.0816 -0.0708 -0.0291 -0.0053 0.0167 0.0533 0.0773 0.1912 0.2585 0.2993 0.3208 0.3403 0.3670 0.3803 0.3876 0.4090 0.4226 0.4717 0.5016 0.5307 0.5690 0.6386 0.6713 0.6758 0.6910 0.7166 0.7235 0.7673 0.7844 0.8063 0.8116 0.8312 0.8375 0.8566 0.8640 0.8699 0.8833 0.8923 0.9222 0.9470 0.9823 1.0239 1.0906 1.1391 1.2019 1.2253 1.2691 1.2745 1.3147 1.3327 1.3793 1.3977 1.4436 1.5105 1.6047 1.6582 1.7109 1.7726 1.7967 1.8367 1.9100 1.9583 1.9829 2.0135 2.0464 2.0647 2.1251 2.1289 2.1593 2.1832 2.2046 2.2597 2.2948 2.3778 2.3958 2.4226 2.4310 2.4522 2.4834 2.5341 2.5737 2.5862 2.6207 2.6694 2.6948 2.7036 2.7292 2.7780 2.8307 2.9051 2.9168 2.9311 2.9676 2.9894 3.0106 3.0357 3.0586 3.0760 3.1122 3.1605 3.1645 3.2039 3.2303 3.3111 3.3463 3.3777 3.3903 3.4199 3.4339 3.4814 3.5580 3.5904 3.6079 3.6411 3.7261 3.7338 3.7701 3.7832 3.8006 3.8322 3.8534 3.8682 3.8765 3.9126 3.9153 3.9481 4.0038 4.0336 4.0504 4.0725 4.1155 4.1405 4.1660 4.2345 4.3086 4.3314 5.9818 6.0220 6.0764 6.1077 6.6054 6.8098 7.3199 7.4219 7.4868 7.7081 7.8087 7.8451 7.8998 7.9447 7.9794 8.0022 8.0112 8.0465 8.0660 8.0823 8.1318 8.1353 8.1763 8.2079 8.2194 8.2322 8.2524 8.2842 k = 0.0248 0.0165 0.0526 ( 43342 PWs) bands (ev): -13.8772 -12.7816 -12.7542 -12.6191 -12.5382 -12.4489 -12.4214 -12.3822 -12.3523 -12.1656 -12.1404 -12.0581 -12.0116 -11.9758 -11.9214 -11.9041 -11.8811 -11.8580 -11.7835 -11.7577 -11.7413 -11.7240 -11.7031 -11.6720 -11.6535 -11.5339 -11.5124 -11.4974 -11.4866 -11.4770 -11.4751 -11.4550 -11.4520 -11.4412 -11.4293 -11.4237 -11.4134 -11.3670 -11.3456 -11.3066 -11.2961 -11.2810 -11.2607 -11.2324 -11.2138 -11.1710 -11.1629 -11.1109 -1.5560 -1.1220 -0.8484 -0.2238 -0.1442 -0.1298 -0.1247 -0.1000 -0.0941 -0.0666 -0.0319 0.0070 0.0266 0.0486 0.0649 0.1959 0.3211 0.3365 0.3811 0.4046 0.4092 0.4417 0.4446 0.4511 0.4606 0.4789 0.4910 0.5399 0.6028 0.6060 0.6196 0.6277 0.6486 0.6644 0.7106 0.7532 0.7821 0.7894 0.8089 0.8253 0.8329 0.8429 0.8476 0.8605 0.8635 0.8784 0.8951 0.9246 1.0189 1.0351 1.0567 1.0839 1.1401 1.1805 1.2005 1.2238 1.2308 1.2743 1.3382 1.3986 1.4311 1.4971 1.5993 1.6823 1.7261 1.7930 1.8171 1.8469 1.8763 1.9439 1.9782 1.9989 2.0299 2.0601 2.0985 2.1012 2.1644 2.2149 2.2555 2.2983 2.3239 2.4044 2.4145 2.4244 2.4319 2.4546 2.4858 2.5378 2.5598 2.6077 2.6137 2.6256 2.6635 2.6883 2.7016 2.7538 2.8169 2.8465 2.8809 2.8982 2.9670 2.9694 3.0185 3.0385 3.0866 3.0979 3.1403 3.1826 3.2371 3.2713 3.3104 3.3368 3.3548 3.3884 3.4080 3.4348 3.4484 3.4935 3.5368 3.5584 3.5791 3.5955 3.6886 3.7100 3.7795 3.7831 3.7967 3.8359 3.8650 3.8736 3.8832 3.9047 3.9225 3.9706 4.0139 4.0299 4.0472 4.0712 4.1281 4.1729 4.1942 4.2468 4.3090 4.3369 5.9805 6.0093 6.0881 6.1130 6.6136 6.8449 7.2756 7.3030 7.3359 7.6629 7.7901 7.8213 7.9070 7.9756 8.0032 8.0348 8.0530 8.0767 8.1075 8.1169 8.1541 8.1772 8.1993 8.2509 8.2521 8.2721 8.2923 8.3170 k = 0.0165 0.0110 0.0526 ( 43314 PWs) bands (ev): -13.8782 -12.8077 -12.7800 -12.6309 -12.5283 -12.4669 -12.4226 -12.4100 -12.3407 -12.1270 -12.0922 -12.0292 -12.0180 -11.9704 -11.9257 -11.8949 -11.8813 -11.8549 -11.8046 -11.7568 -11.7141 -11.6904 -11.6666 -11.6495 -11.6441 -11.5382 -11.5145 -11.5071 -11.5044 -11.4929 -11.4877 -11.4836 -11.4567 -11.4462 -11.4380 -11.4337 -11.4126 -11.3807 -11.3462 -11.3067 -11.3010 -11.2858 -11.2550 -11.2346 -11.2035 -11.1703 -11.1608 -11.1187 -1.5462 -1.1269 -0.8629 -0.2257 -0.1486 -0.1259 -0.1223 -0.1203 -0.0846 -0.0741 0.0129 0.0387 0.0657 0.0720 0.0829 0.2201 0.3338 0.3700 0.3998 0.4203 0.4299 0.4626 0.4680 0.4751 0.4919 0.5009 0.5050 0.5111 0.5234 0.5358 0.5802 0.5999 0.6504 0.6829 0.7128 0.7419 0.7719 0.7908 0.8074 0.8097 0.8284 0.8299 0.8344 0.8482 0.8529 0.8612 0.8696 0.9021 0.9374 0.9806 1.0154 1.0886 1.1437 1.1574 1.1910 1.2080 1.2735 1.3177 1.3548 1.3927 1.4308 1.4788 1.6020 1.6909 1.6970 1.7573 1.7805 1.8253 1.8558 1.8779 1.9001 1.9634 2.0224 2.0907 2.1372 2.1635 2.2441 2.2936 2.3150 2.3417 2.3560 2.3964 2.4166 2.4236 2.4390 2.4668 2.4764 2.5042 2.5683 2.5800 2.6129 2.6213 2.6566 2.6606 2.7080 2.7378 2.7717 2.8009 2.8351 2.8638 2.9045 2.9124 2.9667 3.0165 3.0880 3.1113 3.1622 3.2496 3.2723 3.3019 3.3471 3.3722 3.3869 3.4167 3.4478 3.4533 3.4809 3.4910 3.5281 3.5488 3.5506 3.5790 3.6409 3.6731 3.7464 3.7940 3.7992 3.8209 3.8458 3.8685 3.8812 3.9126 3.9217 3.9478 3.9933 4.0456 4.0885 4.1392 4.1755 4.2077 4.2298 4.2639 4.3045 4.3399 5.9794 5.9995 6.0998 6.1179 6.6214 6.8767 7.1537 7.2106 7.2873 7.6220 7.7645 7.8232 7.9258 7.9654 8.0385 8.0573 8.0781 8.1170 8.1549 8.1636 8.1774 8.2033 8.2384 8.2619 8.2742 8.3252 8.3321 8.3602 k = 0.0083 0.0055 0.0526 ( 43318 PWs) bands (ev): -13.8789 -12.8235 -12.7957 -12.6382 -12.5119 -12.4785 -12.4578 -12.4028 -12.3333 -12.1164 -12.0403 -12.0307 -11.9874 -11.9653 -11.9475 -11.8999 -11.8845 -11.8409 -11.8163 -11.7761 -11.6765 -11.6597 -11.6316 -11.6224 -11.6200 -11.5675 -11.5361 -11.5307 -11.5277 -11.5176 -11.4978 -11.4777 -11.4621 -11.4510 -11.4428 -11.4231 -11.4117 -11.3935 -11.3455 -11.3066 -11.3040 -11.2896 -11.2494 -11.2388 -11.1929 -11.1755 -11.1573 -11.1244 -1.5383 -1.1302 -0.8741 -0.2307 -0.1532 -0.1352 -0.1263 -0.1202 -0.0855 -0.0766 0.0723 0.0855 0.1150 0.1245 0.1319 0.2450 0.3162 0.3324 0.3895 0.3908 0.4022 0.4094 0.4249 0.4454 0.4851 0.4990 0.5155 0.5183 0.5356 0.5452 0.5648 0.6185 0.6614 0.6969 0.7190 0.7456 0.7640 0.7814 0.8002 0.8053 0.8098 0.8185 0.8297 0.8377 0.8446 0.8527 0.8642 0.8934 0.9032 0.9292 0.9690 1.0681 1.1147 1.1391 1.2827 1.2891 1.3254 1.3512 1.3755 1.4256 1.4552 1.4711 1.5721 1.6033 1.6551 1.6652 1.7051 1.8017 1.8379 1.8751 1.8981 1.9261 2.0184 2.1700 2.2207 2.2325 2.3149 2.3387 2.3589 2.3724 2.3812 2.3908 2.4129 2.4143 2.4256 2.4526 2.4646 2.4704 2.5292 2.5807 2.5950 2.6033 2.6296 2.6486 2.7048 2.7165 2.7730 2.7980 2.8172 2.8354 2.8589 2.9018 2.9211 3.0005 3.0434 3.0880 3.1980 3.2973 3.3032 3.3241 3.3522 3.3749 3.3943 3.4012 3.4581 3.4636 3.4932 3.5121 3.5235 3.5415 3.5921 3.6020 3.6041 3.6469 3.7224 3.7582 3.7799 3.8169 3.8252 3.8476 3.8961 3.9055 3.9205 3.9663 4.0002 4.0333 4.1099 4.1895 4.2248 4.2392 4.2644 4.2740 4.3027 4.3400 5.9784 5.9931 6.1092 6.1216 6.6278 6.8997 7.0718 7.1257 7.2761 7.5938 7.7416 7.8503 7.9302 7.9574 8.0326 8.0803 8.1096 8.1635 8.1795 8.1873 8.2017 8.2177 8.2620 8.2699 8.2803 8.3568 8.3614 8.3815 k = 0.0000 0.0000 0.0526 ( 43324 PWs) bands (ev): -13.8792 -12.8289 -12.8010 -12.6406 -12.4930 -12.4850 -12.4805 -12.4004 -12.3308 -12.1142 -12.0334 -12.0064 -11.9713 -11.9680 -11.9635 -11.9128 -11.8790 -11.8402 -11.8039 -11.7970 -11.6506 -11.6494 -11.6099 -11.6089 -11.5958 -11.5951 -11.5503 -11.5486 -11.5395 -11.5371 -11.4967 -11.4700 -11.4669 -11.4531 -11.4453 -11.4114 -11.4113 -11.4040 -11.3450 -11.3068 -11.3048 -11.2911 -11.2440 -11.2439 -11.1844 -11.1821 -11.1560 -11.1265 -1.5350 -1.1314 -0.8783 -0.2328 -0.1552 -0.1394 -0.1274 -0.1211 -0.0829 -0.0814 0.1118 0.1144 0.1499 0.1549 0.1687 0.2240 0.3333 0.3344 0.3368 0.3390 0.3470 0.3761 0.4299 0.4377 0.4602 0.5037 0.5282 0.5282 0.5412 0.5589 0.5810 0.6392 0.6429 0.6981 0.7200 0.7601 0.7677 0.7772 0.7880 0.8010 0.8044 0.8256 0.8289 0.8329 0.8382 0.8498 0.8624 0.8863 0.8939 0.9256 0.9424 1.0612 1.1039 1.1339 1.3109 1.3444 1.3447 1.3580 1.4430 1.4451 1.4632 1.5226 1.5296 1.5515 1.5602 1.5852 1.7035 1.8160 1.8167 1.8671 1.9160 1.9210 2.0083 2.2298 2.2689 2.2774 2.3053 2.3433 2.3819 2.3884 2.3888 2.3902 2.4064 2.4183 2.4294 2.4318 2.4332 2.4826 2.4975 2.5887 2.5923 2.5931 2.5989 2.6407 2.6678 2.7351 2.7548 2.8064 2.8140 2.8394 2.8451 2.9056 2.9531 2.9794 2.9961 3.0771 3.2122 3.3125 3.3170 3.3299 3.3661 3.3745 3.3874 3.3896 3.4482 3.4566 3.5016 3.5062 3.5453 3.5476 3.5869 3.6133 3.6194 3.6362 3.7199 3.7365 3.7514 3.8211 3.8243 3.8370 3.9001 3.9017 3.9215 3.9923 4.0022 4.0162 4.1168 4.2061 4.2382 4.2589 4.2681 4.2860 4.3066 4.3394 5.9781 5.9906 6.1129 6.1227 6.6303 6.9083 7.0427 7.0952 7.2724 7.5838 7.7322 7.8880 7.8898 7.9886 8.0027 8.1028 8.1237 8.1728 8.1846 8.1939 8.2063 8.2373 8.2653 8.2708 8.2895 8.3522 8.3852 8.4584 k = 0.0000 0.0000 0.0263 ( 43294 PWs) bands (ev): -13.8810 -12.9054 -12.7051 -12.6213 -12.5560 -12.4601 -12.4011 -12.3864 -12.3353 -12.2338 -12.0441 -12.0070 -11.9854 -11.9724 -11.9652 -11.9018 -11.8864 -11.8540 -11.7759 -11.7483 -11.6383 -11.6376 -11.6010 -11.6005 -11.5958 -11.5949 -11.5604 -11.5593 -11.5470 -11.5449 -11.4993 -11.4894 -11.4690 -11.4539 -11.4389 -11.4113 -11.4041 -11.3835 -11.3462 -11.3063 -11.3045 -11.2947 -11.2508 -11.2458 -11.2187 -11.1816 -11.1272 -11.1265 -1.5354 -1.1329 -0.8828 -0.2372 -0.1647 -0.1382 -0.1248 -0.1248 -0.0940 -0.0849 0.1067 0.1150 0.1234 0.1478 0.1647 0.2158 0.3047 0.3253 0.3468 0.3567 0.3613 0.3824 0.4249 0.4348 0.4602 0.5010 0.5181 0.5235 0.5412 0.5626 0.5870 0.6002 0.6031 0.6214 0.6619 0.6619 0.6887 0.7006 0.7664 0.7679 0.7820 0.7953 0.8317 0.8592 0.8608 0.9342 0.9561 0.9663 0.9754 1.0558 1.0698 1.1236 1.2165 1.2356 1.3584 1.4026 1.4083 1.4209 1.4439 1.4594 1.4799 1.5323 1.5428 1.5627 1.5750 1.5931 1.7808 1.8072 1.8558 1.8633 1.8938 1.9588 1.9732 2.0994 2.1035 2.1227 2.2251 2.2273 2.3371 2.3704 2.3758 2.3943 2.3970 2.4049 2.4280 2.4315 2.4382 2.4481 2.4511 2.5134 2.5786 2.5809 2.6039 2.6441 2.6515 2.7384 2.7721 2.8305 2.8960 2.9047 2.9511 2.9661 2.9745 2.9988 3.0859 3.0874 3.1830 3.1971 3.2443 3.2486 3.2508 3.3074 3.3215 3.4326 3.4360 3.4781 3.4916 3.5415 3.5459 3.5489 3.5780 3.6142 3.6167 3.6168 3.6772 3.7025 3.7276 3.7336 3.8006 3.8122 3.8743 3.8754 3.9973 4.0315 4.0742 4.0949 4.1254 4.1281 4.2803 4.3162 4.3351 4.3470 4.3790 4.4029 5.9787 5.9900 6.1130 6.1241 6.6303 6.9084 6.9837 7.1949 7.3003 7.5050 7.7631 7.8836 7.8837 8.0428 8.0610 8.0898 8.1006 8.1247 8.1392 8.2016 8.2290 8.2352 8.2829 8.2885 8.2892 8.2939 8.3238 8.3285 k = 0.0000 0.0000 0.0000 ( 43327 PWs) bands (ev): -13.8828 -12.9359 -12.6946 -12.5825 -12.4900 -12.4585 -12.4018 -12.3822 -12.3308 -12.3212 -12.0566 -12.0181 -12.0077 -11.9917 -11.9735 -11.9251 -11.8520 -11.8454 -11.7490 -11.7219 -11.6207 -11.6193 -11.5984 -11.5983 -11.5884 -11.5883 -11.5734 -11.5733 -11.5580 -11.5567 -11.5146 -11.4932 -11.4678 -11.4549 -11.4353 -11.4112 -11.4042 -11.3539 -11.3460 -11.3058 -11.3043 -11.2958 -11.2802 -11.2476 -11.2268 -11.1811 -11.1278 -11.1116 -1.5358 -1.1345 -0.8873 -0.2416 -0.1702 -0.1545 -0.1266 -0.1132 -0.1056 -0.0855 0.0952 0.1101 0.1170 0.1277 0.1758 0.2070 0.2843 0.3068 0.3592 0.3664 0.3809 0.3925 0.4132 0.4342 0.4578 0.4969 0.5086 0.5212 0.5220 0.5402 0.5602 0.5632 0.5909 0.6024 0.6372 0.6413 0.6466 0.6832 0.7141 0.7400 0.7648 0.8057 0.8459 0.8816 0.8843 0.9625 0.9665 1.0166 1.0226 1.1111 1.1865 1.2447 1.2939 1.3489 1.3818 1.4424 1.4509 1.4698 1.4717 1.4840 1.5553 1.5832 1.5900 1.5919 1.6403 1.6650 1.6818 1.7798 1.8191 1.8904 1.9227 1.9523 1.9997 2.0216 2.0864 2.1190 2.1290 2.1409 2.2013 2.2321 2.2542 2.3113 2.3316 2.3766 2.3834 2.4091 2.4293 2.4359 2.4391 2.4488 2.4728 2.4957 2.6097 2.6347 2.7546 2.7996 2.9043 2.9422 2.9483 2.9653 2.9659 2.9833 3.0141 3.0720 3.1013 3.1138 3.1314 3.1316 3.1797 3.2080 3.2304 3.2594 3.3079 3.3223 3.4502 3.4745 3.4876 3.5351 3.5378 3.5501 3.5623 3.6056 3.6128 3.6230 3.6275 3.6430 3.6734 3.7322 3.7686 3.7903 3.8533 3.8550 3.9776 4.0492 4.0885 4.1470 4.1793 4.1818 4.3011 4.3416 4.3969 4.4109 4.4393 4.4539 5.9786 5.9896 6.1128 6.1250 6.6296 6.9087 6.9561 7.3031 7.3328 7.3991 7.7768 7.8836 7.8858 8.0099 8.0840 8.0936 8.1299 8.1475 8.1520 8.2215 8.2299 8.2323 8.2499 8.2685 8.2825 8.3031 8.3058 8.3140 the Fermi energy is 6.8941 ev WARNING: integrated charge= 395.00352369, expected= 395.00000000 ! total energy = -1847.29737872 Ry Harris-Foulkes estimate = -1847.31829650 Ry estimated scf accuracy < 0.03777683 Ry The total energy is the sum of the following terms: one-electron contribution = -697.69897900 Ry hartree contribution = 599.35049846 Ry xc contribution = -407.95854026 Ry ewald contribution = -1340.99035792 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file TiO_exc2.save init_run : 790.58s CPU 796.45s WALL ( 1 calls) electrons : 53295.99s CPU 53600.71s WALL ( 1 calls) Called by init_run: wfcinit : 788.49s CPU 794.26s WALL ( 1 calls) potinit : 0.65s CPU 0.67s WALL ( 1 calls) Called by electrons: c_bands : 51093.54s CPU 51392.43s WALL ( 16 calls) sum_band : 2197.07s CPU 2202.65s WALL ( 16 calls) v_of_rho : 1.72s CPU 1.73s WALL ( 17 calls) mix_rho : 3.43s CPU 3.51s WALL ( 16 calls) Called by c_bands: init_us_2 : 215.16s CPU 215.77s WALL ( 1155 calls) cegterg : 49466.77s CPU 49762.11s WALL ( 560 calls) Called by *egterg: h_psi : 30033.97s CPU 30099.49s WALL ( 4186 calls) g_psi : 196.14s CPU 196.53s WALL ( 3591 calls) cdiaghg : 1718.49s CPU 1721.84s WALL ( 4151 calls) Called by h_psi: add_vuspsi : 9481.15s CPU 9499.54s WALL ( 4186 calls) General routines calbec : 9405.78s CPU 9423.72s WALL ( 4186 calls) fft : 1.28s CPU 1.29s WALL ( 67 calls) fftw : 11043.27s CPU 11068.09s WALL ( 859052 calls) Parallel routines fft_scatter : 1201.22s CPU 1202.82s WALL ( 859119 calls) PWSCF : 15h 1m CPU 15h 7m WALL This run was terminated on: 23:28:13 1Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=