Program PWSCF v.6.8 starts on 7Apr2022 at 13:52:55 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 0 MiB available memory on the printing compute node when the environment starts Reading input from aSi_CH3_1.0.in 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) = 4 Message from routine iosys: BEWARE: force calculation with tetrahedra (not recommanded) file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want [opt_tetra] Optimized tetrahedron method is used. Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1422 995 269 171364 100339 14140 Max 1423 996 271 171367 100342 14145 Sum 5689 3983 1081 685461 401361 56571 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 15.0248 a.u. unit-cell volume = 5074.3088 (a.u.)^3 number of atoms/cell = 28 number of atomic types = 3 number of electrons = 103.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 15.024834 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.792989 0.000000 ) a(3) = ( 0.000000 0.000000 1.886603 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.261051 0.000000 ) b(3) = ( 0.000000 0.000000 0.530053 ) PseudoPot. # 1 for Si read from file: /Users/dxf04/.local/share/espresso/efficiency/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1141 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 0 coefficients PseudoPot. # 2 for C read from file: /Users/dxf04/.local/share/espresso/efficiency/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /Users/dxf04/.local/share/espresso/efficiency/H.pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: f52b6d4d1c606e5624b1dc7b2218f220 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C ( 1.00) H 1.00 1.00784 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.2407431 0.0115586 0.1733914 ) 2 Si tau( 2) = ( 0.0268904 0.1674548 0.0229096 ) 3 Si tau( 3) = ( 0.7058032 0.2661996 0.0000001 ) 4 Si tau( 4) = ( 0.9157192 0.1124415 0.1662122 ) 5 Si tau( 5) = ( 0.5204005 0.3908286 0.1929504 ) 6 Si tau( 6) = ( 0.3211375 0.5493409 0.0382238 ) 7 Si tau( 7) = ( 1.0000000 0.6608392 0.0035795 ) 8 Si tau( 8) = ( 0.1334583 0.6858304 0.2155406 ) 9 Si tau( 9) = ( 0.8217789 0.7929894 0.2032663 ) 10 Si tau( 10) = ( 0.1969487 0.3203703 0.5280211 ) 11 Si tau( 11) = ( 0.3960985 0.1873774 0.3508439 ) 12 Si tau( 12) = ( 0.5886577 0.0247774 0.5112429 ) 13 Si tau( 13) = ( 0.0000000 0.4860014 0.3658739 ) 14 Si tau( 14) = ( 0.6758062 0.5836268 0.3719236 ) 15 Si tau( 15) = ( 0.8756100 0.4159581 0.5131924 ) 16 Si tau( 16) = ( 0.4827061 0.7251723 0.5556661 ) 17 Si tau( 17) = ( 0.2449565 0.0000000 0.8507811 ) 18 Si tau( 18) = ( 0.0385622 0.1448533 0.6991611 ) 19 Si tau( 19) = ( 0.7361398 0.2183680 0.6770124 ) 20 Si tau( 20) = ( 0.9388867 0.0713262 0.8306573 ) 21 Si tau( 21) = ( 0.0972355 0.6036877 0.8564660 ) 22 Si tau( 22) = ( 0.3310988 0.5142124 0.7005446 ) 23 Si tau( 23) = ( 0.8120315 0.7435227 0.8664021 ) 24 Si tau( 24) = ( 0.5268275 0.3437516 0.8317138 ) 25 C tau( 25) = ( 0.5268275 0.3437516 0.9574873 ) 26 H tau( 26) = ( 0.5268275 0.2140539 1.0018941 ) 27 H tau( 27) = ( 0.6391558 0.4086004 1.0018941 ) 28 H tau( 28) = ( 0.4144992 0.4086004 1.0018941 ) number of k points= 74 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.1050876 0.0000000), wk = 0.0277778 k( 3) = ( 0.0000000 0.2101752 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3152627 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.4203503 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.5254379 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6305255 0.0000000), wk = 0.0138889 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.0833333 0.1050876 0.0000000), wk = 0.0277778 k( 10) = ( 0.0833333 0.2101752 0.0000000), wk = 0.0277778 k( 11) = ( 0.0833333 0.3152627 0.0000000), wk = 0.0277778 k( 12) = ( 0.0833333 0.4203503 0.0000000), wk = 0.0277778 k( 13) = ( 0.0833333 0.5254379 0.0000000), wk = 0.0277778 k( 14) = ( 0.0833333 -0.6305255 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.1050876 0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.2101752 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.3152627 0.0000000), wk = 0.0277778 k( 19) = ( 0.1666667 0.4203503 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.5254379 0.0000000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.6305255 0.0000000), wk = 0.0277778 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778 k( 23) = ( 0.2500000 0.1050876 0.0000000), wk = 0.0277778 k( 24) = ( 0.2500000 0.2101752 0.0000000), wk = 0.0277778 k( 25) = ( 0.2500000 0.3152627 0.0000000), wk = 0.0277778 k( 26) = ( 0.2500000 0.4203503 0.0000000), wk = 0.0277778 k( 27) = ( 0.2500000 0.5254379 0.0000000), wk = 0.0277778 k( 28) = ( 0.2500000 -0.6305255 0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 0.1050876 0.0000000), wk = 0.0277778 k( 31) = ( 0.3333333 0.2101752 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.3152627 0.0000000), wk = 0.0277778 k( 33) = ( 0.3333333 0.4203503 0.0000000), wk = 0.0277778 k( 34) = ( 0.3333333 0.5254379 0.0000000), wk = 0.0277778 k( 35) = ( 0.3333333 -0.6305255 0.0000000), wk = 0.0277778 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0277778 k( 37) = ( 0.4166667 0.1050876 0.0000000), wk = 0.0277778 k( 38) = ( 0.4166667 0.2101752 0.0000000), wk = 0.0277778 k( 39) = ( 0.4166667 0.3152627 0.0000000), wk = 0.0277778 k( 40) = ( 0.4166667 0.4203503 0.0000000), wk = 0.0277778 k( 41) = ( 0.4166667 0.5254379 0.0000000), wk = 0.0277778 k( 42) = ( 0.4166667 -0.6305255 0.0000000), wk = 0.0277778 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.1050876 0.0000000), wk = 0.0277778 k( 45) = ( -0.5000000 0.2101752 0.0000000), wk = 0.0277778 k( 46) = ( -0.5000000 0.3152627 0.0000000), wk = 0.0277778 k( 47) = ( -0.5000000 0.4203503 0.0000000), wk = 0.0277778 k( 48) = ( -0.5000000 0.5254379 0.0000000), wk = 0.0277778 k( 49) = ( -0.5000000 -0.6305255 0.0000000), wk = 0.0138889 k( 50) = ( -0.0833333 0.1050876 0.0000000), wk = 0.0277778 k( 51) = ( -0.0833333 0.2101752 0.0000000), wk = 0.0277778 k( 52) = ( -0.0833333 0.3152627 0.0000000), wk = 0.0277778 k( 53) = ( -0.0833333 0.4203503 0.0000000), wk = 0.0277778 k( 54) = ( -0.0833333 0.5254379 0.0000000), wk = 0.0277778 k( 55) = ( -0.1666667 0.1050876 0.0000000), wk = 0.0277778 k( 56) = ( -0.1666667 0.2101752 0.0000000), wk = 0.0277778 k( 57) = ( -0.1666667 0.3152627 0.0000000), wk = 0.0277778 k( 58) = ( -0.1666667 0.4203503 0.0000000), wk = 0.0277778 k( 59) = ( -0.1666667 0.5254379 0.0000000), wk = 0.0277778 k( 60) = ( -0.2500000 0.1050876 0.0000000), wk = 0.0277778 k( 61) = ( -0.2500000 0.2101752 0.0000000), wk = 0.0277778 k( 62) = ( -0.2500000 0.3152627 0.0000000), wk = 0.0277778 k( 63) = ( -0.2500000 0.4203503 0.0000000), wk = 0.0277778 k( 64) = ( -0.2500000 0.5254379 0.0000000), wk = 0.0277778 k( 65) = ( -0.3333333 0.1050876 0.0000000), wk = 0.0277778 k( 66) = ( -0.3333333 0.2101752 0.0000000), wk = 0.0277778 k( 67) = ( -0.3333333 0.3152627 0.0000000), wk = 0.0277778 k( 68) = ( -0.3333333 0.4203503 0.0000000), wk = 0.0277778 k( 69) = ( -0.3333333 0.5254379 0.0000000), wk = 0.0277778 k( 70) = ( -0.4166667 0.1050876 0.0000000), wk = 0.0277778 k( 71) = ( -0.4166667 0.2101752 0.0000000), wk = 0.0277778 k( 72) = ( -0.4166667 0.3152627 0.0000000), wk = 0.0277778 k( 73) = ( -0.4166667 0.4203503 0.0000000), wk = 0.0277778 k( 74) = ( -0.4166667 0.5254379 0.0000000), wk = 0.0277778 Dense grid: 685461 G-vectors FFT dimensions: ( 96, 75, 192) Smooth grid: 401361 G-vectors FFT dimensions: ( 81, 64, 160) Estimated max dynamical RAM per process > 1.71 GB Estimated total dynamical RAM > 6.86 GB Initial potential from superposition of free atoms starting charge 102.98651, renormalised to 103.00000 Starting wfcs are 103 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 103.0 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 367.1 secs total energy = -279.28069869 Ry estimated scf accuracy < 6.48527701 Ry iteration # 2 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.30E-03, avg # of iterations = 5.4 total cpu time spent up to now is 756.8 secs total energy = -275.16170924 Ry estimated scf accuracy < 37.06363779 Ry iteration # 3 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.30E-03, avg # of iterations = 7.3 total cpu time spent up to now is 1036.8 secs total energy = -275.41515783 Ry estimated scf accuracy < 102.96614160 Ry iteration # 4 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.30E-03, avg # of iterations = 4.5 total cpu time spent up to now is 1278.1 secs total energy = -281.59462883 Ry estimated scf accuracy < 3.12924254 Ry iteration # 5 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 2.6 total cpu time spent up to now is 1467.8 secs total energy = -281.96707644 Ry estimated scf accuracy < 0.93760705 Ry iteration # 6 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 3.2 total cpu time spent up to now is 1663.9 secs total energy = -282.06938622 Ry estimated scf accuracy < 0.27727840 Ry iteration # 7 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 8.0 total cpu time spent up to now is 1931.7 secs total energy = -282.10612712 Ry estimated scf accuracy < 0.15959953 Ry iteration # 8 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.3 total cpu time spent up to now is 2123.4 secs total energy = -282.11690944 Ry estimated scf accuracy < 0.02704924 Ry iteration # 9 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 10.3 total cpu time spent up to now is 2395.7 secs total energy = -282.11944554 Ry estimated scf accuracy < 0.00828884 Ry iteration # 10 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.05E-06, avg # of iterations = 5.8 total cpu time spent up to now is 2635.0 secs total energy = -282.12085087 Ry estimated scf accuracy < 0.00143438 Ry iteration # 11 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-06, avg # of iterations = 8.8 total cpu time spent up to now is 2914.4 secs total energy = -282.12112173 Ry estimated scf accuracy < 0.00032550 Ry iteration # 12 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.16E-07, avg # of iterations = 3.8 total cpu time spent up to now is 3140.2 secs total energy = -282.12119163 Ry estimated scf accuracy < 0.00014948 Ry iteration # 13 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3334.2 secs total energy = -282.12121742 Ry estimated scf accuracy < 0.00001133 Ry iteration # 14 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 4.3 total cpu time spent up to now is 3593.6 secs total energy = -282.12122035 Ry estimated scf accuracy < 0.00001257 Ry iteration # 15 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.1 total cpu time spent up to now is 3790.3 secs total energy = -282.12122218 Ry estimated scf accuracy < 0.00000602 Ry iteration # 16 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3978.5 secs total energy = -282.12122285 Ry estimated scf accuracy < 0.00000055 Ry iteration # 17 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4232.3 secs total energy = -282.12122292 Ry estimated scf accuracy < 0.00000153 Ry iteration # 18 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4409.0 secs total energy = -282.12122307 Ry estimated scf accuracy < 0.00000017 Ry iteration # 19 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4661.2 secs total energy = -282.12122308 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.80E-11, avg # of iterations = 1.4 total cpu time spent up to now is 4835.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 50169 PWs) bands (ev): -14.5723 -12.6620 -11.2326 -10.2117 -9.6169 -9.0824 -9.0098 -8.6425 -8.1603 -7.7558 -7.5809 -6.7724 -6.3781 -6.1859 -5.8104 -5.7169 -5.6276 -4.7406 -4.6899 -4.1672 -3.9249 -3.6173 -3.4617 -3.2450 -3.0343 -2.8464 -2.7326 -2.4089 -2.1546 -1.7729 -1.5629 -1.2847 -1.1721 -0.8136 -0.5005 -0.2829 -0.0872 -0.0030 0.1486 0.5359 0.7204 0.8267 1.0390 1.1565 1.4151 1.5314 1.6919 1.8584 2.0798 2.2906 2.4543 2.7178 2.8067 3.0904 3.2257 3.4373 3.6708 3.8674 3.9474 4.1736 4.2175 4.2948 k = 0.0000 0.1051 0.0000 ( 50127 PWs) bands (ev): -14.5720 -12.6592 -11.2276 -10.2065 -9.6212 -9.1158 -8.9920 -8.6427 -8.1853 -7.7580 -7.5409 -6.7592 -6.4038 -6.1906 -5.9275 -5.7066 -5.5689 -4.7579 -4.6698 -4.1803 -3.9207 -3.6526 -3.4088 -3.2221 -3.0064 -2.8383 -2.7330 -2.3358 -2.1285 -1.7603 -1.5644 -1.2881 -1.1221 -0.8522 -0.4703 -0.2945 -0.0875 -0.0045 0.1155 0.5325 0.6912 0.8172 1.0327 1.1375 1.4348 1.5344 1.6835 1.8207 2.0422 2.2802 2.4579 2.6470 2.8327 3.0619 3.2545 3.4961 3.7061 3.8277 3.9441 4.1939 4.2201 4.4040 k = 0.0000 0.2102 0.0000 ( 50106 PWs) bands (ev): -14.5715 -12.6516 -11.2138 -10.1916 -9.6353 -9.1859 -8.9610 -8.6437 -8.2416 -7.7530 -7.4575 -6.7402 -6.4567 -6.2223 -6.0411 -5.7255 -5.5674 -4.7776 -4.6124 -4.2515 -3.9214 -3.6378 -3.3336 -3.1536 -2.9469 -2.7917 -2.7012 -2.1865 -2.0435 -1.7475 -1.5497 -1.2693 -1.0429 -0.8879 -0.4401 -0.3301 -0.0985 -0.0414 0.0962 0.4855 0.6398 0.8147 0.9706 1.1052 1.4011 1.5534 1.6694 1.7992 1.9628 2.2524 2.4142 2.5435 2.8492 3.0070 3.2987 3.6078 3.7155 3.8385 3.9926 4.1659 4.2632 4.4561 k = 0.0000 0.3153 0.0000 ( 50126 PWs) bands (ev): -14.5707 -12.6412 -11.1941 -10.1692 -9.6612 -9.2655 -8.9252 -8.6465 -8.3011 -7.7398 -7.3755 -6.7528 -6.5140 -6.2556 -6.0734 -5.7644 -5.6491 -4.7805 -4.6323 -4.2940 -3.9374 -3.5462 -3.2431 -3.0667 -2.9005 -2.6828 -2.6133 -2.0397 -1.9353 -1.7509 -1.4915 -1.2402 -0.9919 -0.8551 -0.5219 -0.3485 -0.1550 -0.0265 0.1243 0.4381 0.5408 0.8027 0.8916 1.0458 1.2818 1.5668 1.6559 1.8015 1.9186 2.2435 2.3223 2.4384 2.8349 3.0039 3.2674 3.6340 3.7230 3.8799 4.0300 4.1733 4.2994 4.5033 k = 0.0000 0.4204 0.0000 ( 50144 PWs) bands (ev): -14.5699 -12.6305 -11.1735 -10.1432 -9.6976 -9.3329 -8.8882 -8.6506 -8.3494 -7.7271 -7.3188 -6.7866 -6.5560 -6.2574 -6.1104 -5.8083 -5.6824 -4.8397 -4.7342 -4.2710 -3.9393 -3.4303 -3.1410 -2.9922 -2.8466 -2.5748 -2.4494 -1.9893 -1.8094 -1.7602 -1.4206 -1.1834 -0.9882 -0.8422 -0.6202 -0.3744 -0.1676 0.0268 0.1763 0.3631 0.4460 0.7323 0.8150 1.0626 1.1525 1.5053 1.6194 1.7364 1.9649 2.1986 2.2710 2.3759 2.8336 3.0133 3.1933 3.5859 3.6997 3.9384 4.0802 4.2076 4.3436 4.5819 k = 0.0000 0.5254 0.0000 ( 50162 PWs) bands (ev): -14.5694 -12.6226 -11.1577 -10.1205 -9.7334 -9.3750 -8.8583 -8.6544 -8.3811 -7.7206 -7.2934 -6.8111 -6.5517 -6.2725 -6.1807 -5.8629 -5.5806 -5.0145 -4.7596 -4.2551 -3.9295 -3.3520 -3.0496 -2.9574 -2.7576 -2.4612 -2.3137 -1.9857 -1.8355 -1.6556 -1.4004 -1.1761 -1.0371 -0.8124 -0.6123 -0.4123 -0.1484 0.0731 0.1555 0.3150 0.3945 0.6982 0.7552 1.0567 1.1440 1.3543 1.6277 1.6808 1.9677 2.1079 2.1664 2.4546 2.8921 3.0024 3.1525 3.5132 3.6893 3.9538 4.1729 4.2529 4.3446 4.4884 k = 0.0000-0.6305 0.0000 ( 50144 PWs) bands (ev): -14.5692 -12.6197 -11.1518 -10.1109 -9.7489 -9.3889 -8.8465 -8.6561 -8.3922 -7.7191 -7.2876 -6.8191 -6.5314 -6.3055 -6.2010 -5.8867 -5.4917 -5.1239 -4.7653 -4.2513 -3.9239 -3.3313 -3.0090 -2.9464 -2.7130 -2.3909 -2.2760 -1.9936 -1.8458 -1.6132 -1.4062 -1.2395 -1.0064 -0.8038 -0.5547 -0.4566 -0.1438 0.0578 0.1418 0.3423 0.3629 0.7023 0.7217 1.0544 1.1733 1.2711 1.6431 1.6511 1.9557 2.0570 2.1166 2.5059 2.9308 3.0085 3.1343 3.4682 3.6786 4.0074 4.1669 4.2194 4.4105 4.4855 k = 0.0833 0.0000 0.0000 ( 50196 PWs) bands (ev): -14.5722 -12.6610 -11.2302 -10.2264 -9.6150 -9.0979 -8.9885 -8.6425 -8.1762 -7.7428 -7.5401 -6.7623 -6.3789 -6.2017 -5.8749 -5.6986 -5.6380 -4.7822 -4.6597 -4.1870 -3.9385 -3.6010 -3.3887 -3.2211 -3.0193 -2.8375 -2.7325 -2.4312 -2.1425 -1.7550 -1.5874 -1.2960 -1.1324 -0.8009 -0.5124 -0.3114 -0.1079 -0.0257 0.1671 0.4793 0.7150 0.8217 1.0198 1.1480 1.3345 1.5338 1.7358 1.8270 2.0700 2.2945 2.4520 2.6300 2.8598 3.1077 3.2757 3.4386 3.7291 3.8875 3.9583 4.1592 4.2593 4.3466 k = 0.0833 0.1051 0.0000 ( 50188 PWs) bands (ev): -14.5720 -12.6584 -11.2247 -10.2174 -9.6242 -9.1406 -8.9582 -8.6422 -8.1520 -7.7996 -7.5396 -6.8118 -6.3705 -6.1923 -5.8153 -5.7304 -5.5623 -4.7479 -4.7086 -4.1860 -3.9375 -3.6505 -3.4522 -3.2586 -3.0085 -2.8452 -2.7411 -2.3591 -2.1047 -1.6754 -1.5633 -1.2617 -1.1293 -0.8581 -0.4669 -0.2870 -0.0762 -0.0308 0.1515 0.5090 0.6468 0.7972 1.0646 1.1440 1.3973 1.5090 1.7423 1.8606 2.0359 2.2943 2.4753 2.7173 2.7912 3.0369 3.2418 3.4659 3.6846 3.8302 3.8941 4.1464 4.2221 4.3582 k = 0.0833 0.2102 0.0000 ( 50142 PWs) bands (ev): -14.5715 -12.6510 -11.2104 -10.1987 -9.6430 -9.2011 -8.9354 -8.6426 -8.1812 -7.8200 -7.5010 -6.8296 -6.4077 -6.1854 -5.9296 -5.7524 -5.4359 -4.7954 -4.6686 -4.2006 -3.9134 -3.7258 -3.4306 -3.2388 -2.9871 -2.8214 -2.7165 -2.2280 -2.0004 -1.6688 -1.4756 -1.2114 -1.0867 -0.8860 -0.4102 -0.3060 -0.0838 -0.0185 0.1199 0.4957 0.5581 0.7815 1.0478 1.1041 1.4209 1.5202 1.7669 1.8456 1.9709 2.2590 2.4803 2.6424 2.7886 3.0004 3.2034 3.5525 3.6964 3.7416 3.9027 4.0657 4.2563 4.3851 k = 0.0833 0.3153 0.0000 ( 50167 PWs) bands (ev): -14.5707 -12.6407 -11.1906 -10.1735 -9.6720 -9.2671 -8.9167 -8.6445 -8.2343 -7.8170 -7.4458 -6.8269 -6.4627 -6.1972 -6.0255 -5.7755 -5.4530 -4.8314 -4.5823 -4.2808 -3.9226 -3.6604 -3.3717 -3.1664 -2.9810 -2.7305 -2.6530 -2.1137 -1.8568 -1.7079 -1.3699 -1.1485 -1.0531 -0.8267 -0.4710 -0.3120 -0.1059 0.0121 0.1183 0.3939 0.5066 0.7783 0.9739 1.0485 1.3342 1.5817 1.7188 1.8390 1.9420 2.2389 2.4184 2.4849 2.7975 2.9822 3.2007 3.5735 3.6559 3.8122 3.9250 4.1056 4.1835 4.4049 k = 0.0833 0.4204 0.0000 ( 50170 PWs) bands (ev): -14.5699 -12.6301 -11.1700 -10.1465 -9.7084 -9.3258 -8.8953 -8.6477 -8.2851 -7.8125 -7.3819 -6.8196 -6.5217 -6.2275 -6.0797 -5.7726 -5.5672 -4.8185 -4.6330 -4.3200 -3.9293 -3.5140 -3.2677 -3.0724 -2.9548 -2.6465 -2.5266 -2.0287 -1.7766 -1.7086 -1.3238 -1.0996 -0.9802 -0.7931 -0.5735 -0.3304 -0.1291 0.0584 0.1501 0.2952 0.4811 0.7113 0.8811 1.0656 1.2018 1.5713 1.6444 1.7606 1.9997 2.1963 2.2848 2.4171 2.8061 2.9862 3.1718 3.5690 3.6282 3.8651 3.9664 4.1760 4.3338 4.4656 k = 0.0833 0.5254 0.0000 ( 50171 PWs) bands (ev): -14.5694 -12.6222 -11.1547 -10.1253 -9.7406 -9.3664 -8.8713 -8.6516 -8.3289 -7.8025 -7.3207 -6.8183 -6.5521 -6.2595 -6.1394 -5.7938 -5.5936 -4.8623 -4.7688 -4.2812 -3.9241 -3.3983 -3.1314 -3.0078 -2.8633 -2.5504 -2.4100 -1.9692 -1.8333 -1.6223 -1.3323 -1.1470 -0.9599 -0.7954 -0.5393 -0.4067 -0.1360 0.0629 0.1660 0.2886 0.4423 0.6569 0.8183 1.0637 1.1465 1.4414 1.6250 1.7020 2.0220 2.0984 2.1329 2.4800 2.8505 3.0166 3.1360 3.5138 3.6666 3.8903 4.0786 4.2257 4.3864 4.5501 k = 0.0833-0.6305 0.0000 ( 50208 PWs) bands (ev): -14.5691 -12.6191 -11.1493 -10.1195 -9.7505 -9.3839 -8.8511 -8.6552 -8.3659 -7.7736 -7.2829 -6.8102 -6.5395 -6.3150 -6.1807 -5.8579 -5.4981 -5.0650 -4.7494 -4.2458 -3.9239 -3.3441 -3.0278 -2.9741 -2.7517 -2.4446 -2.3524 -1.9856 -1.8457 -1.6019 -1.3928 -1.2075 -1.0229 -0.7879 -0.5662 -0.3848 -0.1395 0.0494 0.1385 0.3324 0.3797 0.6740 0.7841 1.0535 1.1590 1.3045 1.6394 1.6721 1.9682 2.0559 2.1124 2.5150 2.9290 3.0032 3.1506 3.4834 3.6713 3.9757 4.1192 4.2307 4.3924 4.5331 k = 0.1667 0.0000 0.0000 ( 50188 PWs) bands (ev): -14.5721 -12.6584 -11.2235 -10.2652 -9.6109 -9.1246 -8.9458 -8.6424 -8.2171 -7.6959 -7.4365 -6.7363 -6.3864 -6.2441 -5.9723 -5.7166 -5.6833 -4.8380 -4.6484 -4.2326 -3.8874 -3.5651 -3.2676 -3.1725 -2.9664 -2.8259 -2.7094 -2.4748 -2.1014 -1.7502 -1.6295 -1.2644 -1.0885 -0.7724 -0.5276 -0.3985 -0.1398 -0.0832 0.1724 0.3891 0.6519 0.7925 0.9488 1.1215 1.2714 1.4621 1.6980 1.8917 2.0357 2.2815 2.4463 2.5326 2.9125 3.1084 3.3863 3.4643 3.7939 3.9931 4.0157 4.1666 4.3629 4.4608 k = 0.1667 0.1051 0.0000 ( 50159 PWs) bands (ev): -14.5719 -12.6560 -11.2176 -10.2534 -9.6228 -9.1646 -8.9178 -8.6418 -8.1482 -7.8080 -7.4706 -6.8388 -6.3488 -6.2209 -5.8268 -5.6949 -5.6029 -4.8254 -4.6887 -4.2221 -3.9364 -3.6263 -3.3827 -3.2513 -2.9630 -2.8503 -2.7497 -2.4021 -2.0499 -1.6940 -1.5185 -1.2570 -1.0717 -0.8219 -0.4930 -0.3286 -0.1199 -0.0563 0.1929 0.4160 0.5665 0.7518 1.0324 1.1109 1.3690 1.4643 1.7705 1.8968 2.0091 2.2816 2.5191 2.6434 2.8280 3.0270 3.3274 3.4398 3.7463 3.8377 3.9321 4.1453 4.2499 4.4260 k = 0.1667 0.2102 0.0000 ( 50158 PWs) bands (ev): -14.5714 -12.6489 -11.2030 -10.2305 -9.6449 -9.2209 -8.8954 -8.6421 -8.1325 -7.8730 -7.4859 -6.8955 -6.3951 -6.1809 -5.8226 -5.7400 -5.3991 -4.8054 -4.7302 -4.2164 -3.9371 -3.6980 -3.4472 -3.2847 -2.9912 -2.8276 -2.7487 -2.2887 -1.9444 -1.6850 -1.3815 -1.2024 -1.0561 -0.8258 -0.4361 -0.3218 -0.1263 0.0086 0.1722 0.4149 0.4937 0.7215 1.0286 1.1375 1.3734 1.5013 1.8122 1.9269 1.9838 2.2880 2.4834 2.7290 2.7761 2.9645 3.2136 3.4926 3.6578 3.7243 3.8822 4.0581 4.2434 4.3366 k = 0.1667 0.3153 0.0000 ( 50176 PWs) bands (ev): -14.5706 -12.6388 -11.1829 -10.2006 -9.6769 -9.2771 -8.8849 -8.6438 -8.1747 -7.8802 -7.4835 -6.9014 -6.4622 -6.1612 -5.9196 -5.7554 -5.2735 -4.8794 -4.6447 -4.2073 -3.9274 -3.7357 -3.4504 -3.2542 -3.0333 -2.7596 -2.6972 -2.1876 -1.8204 -1.6961 -1.2864 -1.1158 -1.0346 -0.7584 -0.4658 -0.3177 -0.1024 0.0330 0.1918 0.2911 0.4996 0.7274 0.9896 1.0988 1.2972 1.5976 1.7793 1.8958 1.9964 2.2820 2.4097 2.6333 2.7693 3.0153 3.0986 3.5002 3.6150 3.7264 3.8626 4.0100 4.1853 4.3444 k = 0.1667 0.4204 0.0000 ( 50189 PWs) bands (ev): -14.5699 -12.6284 -11.1625 -10.1702 -9.7141 -9.3248 -8.8791 -8.6468 -8.2201 -7.8926 -7.4427 -6.8748 -6.5281 -6.1760 -6.0246 -5.7301 -5.3676 -4.8537 -4.5515 -4.2893 -3.9380 -3.6211 -3.3953 -3.1736 -3.0377 -2.7096 -2.6033 -2.0879 -1.7644 -1.6801 -1.2732 -1.0996 -0.8984 -0.7395 -0.5314 -0.3026 -0.1121 0.0940 0.1574 0.2574 0.5013 0.6927 0.9443 1.0604 1.2084 1.6120 1.7230 1.8161 2.0376 2.1950 2.3110 2.5139 2.7883 2.9783 3.1506 3.5047 3.5888 3.7601 3.8908 4.1273 4.2226 4.3667 k = 0.1667 0.5254 0.0000 ( 50180 PWs) bands (ev): -14.5693 -12.6206 -11.1474 -10.1479 -9.7446 -9.3581 -8.8704 -8.6504 -8.2560 -7.9107 -7.3653 -6.8483 -6.5674 -6.2358 -6.0844 -5.6959 -5.5127 -4.7950 -4.6547 -4.2974 -3.9293 -3.4671 -3.2819 -3.0783 -2.9811 -2.6539 -2.5240 -2.0074 -1.8016 -1.6175 -1.3040 -1.1139 -0.9169 -0.7629 -0.4713 -0.3248 -0.1409 0.1109 0.1511 0.2618 0.4919 0.6434 0.9061 1.0526 1.1503 1.5055 1.7092 1.7273 2.0439 2.0936 2.1673 2.5068 2.8075 3.0379 3.1570 3.4995 3.6551 3.7743 3.9590 4.2432 4.3766 4.4276 k = 0.1667-0.6305 0.0000 ( 50212 PWs) bands (ev): -14.5691 -12.6175 -11.1426 -10.1435 -9.7520 -9.3737 -8.8568 -8.6540 -8.2969 -7.8938 -7.2850 -6.8319 -6.5606 -6.3143 -6.1119 -5.7776 -5.4921 -4.9296 -4.7042 -4.2313 -3.9287 -3.3815 -3.1316 -3.0022 -2.8661 -2.5740 -2.4870 -2.0201 -1.8108 -1.6021 -1.3671 -1.1633 -1.0187 -0.7767 -0.5127 -0.2866 -0.1402 0.0578 0.1339 0.3255 0.4118 0.6680 0.8674 1.0481 1.1565 1.3713 1.6471 1.7088 1.9819 2.0463 2.1580 2.5331 2.8793 3.0256 3.1988 3.4903 3.6793 3.9008 4.0139 4.2493 4.4087 4.5290 k = 0.2500 0.0000 0.0000 ( 50204 PWs) bands (ev): -14.5719 -12.6549 -11.2138 -10.3155 -9.6072 -9.1503 -8.8974 -8.6421 -8.2685 -7.6160 -7.2946 -6.7108 -6.4178 -6.2833 -6.0570 -5.8351 -5.6992 -4.9745 -4.5954 -4.2303 -3.8116 -3.4911 -3.2095 -3.1054 -2.9047 -2.8606 -2.5929 -2.5158 -2.0304 -1.7986 -1.6338 -1.2198 -1.0469 -0.7712 -0.5557 -0.4673 -0.1762 -0.1479 0.1107 0.3347 0.5359 0.7465 0.8575 1.0347 1.2500 1.4066 1.6364 1.8971 2.0304 2.2538 2.4069 2.5519 2.9264 3.0890 3.4447 3.5174 3.8416 4.0324 4.1363 4.3406 4.4700 4.5867 k = 0.2500 0.1051 0.0000 ( 50188 PWs) bands (ev): -14.5717 -12.6526 -11.2077 -10.3027 -9.6190 -9.1831 -8.8818 -8.6413 -8.1763 -7.7695 -7.3521 -6.8418 -6.3462 -6.2647 -5.9025 -5.7014 -5.6485 -4.9333 -4.6788 -4.2296 -3.8532 -3.5946 -3.3290 -3.1824 -2.9328 -2.8656 -2.6811 -2.4358 -1.9926 -1.7564 -1.4882 -1.2458 -0.9988 -0.7794 -0.5094 -0.4050 -0.1806 -0.0775 0.1730 0.3106 0.4657 0.7010 0.9381 1.0631 1.3403 1.4417 1.6999 1.9152 2.0295 2.2403 2.5155 2.6209 2.8241 3.0160 3.3817 3.5103 3.7317 3.9713 4.0704 4.1991 4.3051 4.5416 k = 0.2500 0.2102 0.0000 ( 50186 PWs) bands (ev): -14.5712 -12.6457 -11.1930 -10.2766 -9.6417 -9.2367 -8.8607 -8.6419 -8.1060 -7.9019 -7.4130 -6.9287 -6.4183 -6.1865 -5.8363 -5.6435 -5.4389 -4.8945 -4.7388 -4.2262 -3.9110 -3.6598 -3.4155 -3.2547 -2.9885 -2.8252 -2.7519 -2.3287 -1.9287 -1.7010 -1.3533 -1.2223 -0.9815 -0.7426 -0.5023 -0.3689 -0.1393 0.0123 0.1859 0.3040 0.4383 0.6585 0.9889 1.1059 1.3405 1.4862 1.7963 1.9427 2.0424 2.2281 2.4955 2.6955 2.8093 2.9776 3.2790 3.4951 3.6076 3.8113 3.9514 4.0866 4.2347 4.4233 k = 0.2500 0.3153 0.0000 ( 50202 PWs) bands (ev): -14.5705 -12.6359 -11.1729 -10.2423 -9.6745 -9.2889 -8.8493 -8.6440 -8.1308 -7.9298 -7.4680 -6.9532 -6.5091 -6.1550 -5.8410 -5.6475 -5.1993 -4.8987 -4.7299 -4.2133 -3.9273 -3.7036 -3.4746 -3.2850 -3.0629 -2.7749 -2.7527 -2.2276 -1.8611 -1.6463 -1.2840 -1.1522 -0.9484 -0.6911 -0.5173 -0.3422 -0.0913 0.0271 0.1988 0.3012 0.4688 0.6826 0.9940 1.1028 1.2827 1.5535 1.8012 1.9169 2.1071 2.2620 2.4046 2.6693 2.7857 3.0473 3.1367 3.4601 3.5401 3.7074 3.8464 3.9968 4.2392 4.3440 k = 0.2500 0.4204 0.0000 ( 50213 PWs) bands (ev): -14.5698 -12.6259 -11.1525 -10.2075 -9.7118 -9.3297 -8.8489 -8.6473 -8.1879 -7.9325 -7.4724 -6.9314 -6.5993 -6.1594 -5.8890 -5.6464 -5.1806 -4.8784 -4.6073 -4.1889 -3.9770 -3.6978 -3.4620 -3.2574 -3.0895 -2.7658 -2.6970 -2.1166 -1.8122 -1.6198 -1.2966 -1.1112 -0.8377 -0.7137 -0.5036 -0.2948 -0.1352 0.0585 0.1882 0.3618 0.5094 0.6974 0.9690 1.0457 1.2321 1.5859 1.7404 1.9043 2.0873 2.2528 2.3328 2.5985 2.7481 3.0107 3.1303 3.4815 3.5324 3.7023 3.8185 4.0033 4.2502 4.3114 k = 0.2500 0.5254 0.0000 ( 50187 PWs) bands (ev): -14.5693 -12.6183 -11.1376 -10.1823 -9.7416 -9.3558 -8.8525 -8.6508 -8.2100 -7.9773 -7.4050 -6.9014 -6.6582 -6.1933 -5.9508 -5.6198 -5.3545 -4.7715 -4.5412 -4.2664 -3.9685 -3.5847 -3.3918 -3.1843 -3.0502 -2.7547 -2.6500 -2.0443 -1.7771 -1.6178 -1.3289 -1.0927 -0.8869 -0.7495 -0.4369 -0.2403 -0.1636 0.1104 0.2139 0.3009 0.5113 0.6902 0.9346 1.0494 1.1748 1.5568 1.6824 1.8447 2.0264 2.1839 2.2575 2.5225 2.7706 3.0506 3.1619 3.4951 3.6202 3.6904 3.8975 4.1401 4.2987 4.3141 k = 0.2500-0.6305 0.0000 ( 50204 PWs) bands (ev): -14.5690 -12.6152 -11.1330 -10.1769 -9.7492 -9.3664 -8.8518 -8.6538 -8.2166 -8.0109 -7.2998 -6.9010 -6.6474 -6.2498 -5.9918 -5.6669 -5.4459 -4.7792 -4.6436 -4.2090 -3.9508 -3.4521 -3.2780 -3.0785 -2.9679 -2.7213 -2.6258 -2.0687 -1.7546 -1.6341 -1.3606 -1.1332 -0.9851 -0.7772 -0.4369 -0.2186 -0.1426 0.1119 0.1354 0.3451 0.4381 0.6889 0.9150 1.0572 1.1731 1.4671 1.6230 1.7738 1.9440 2.1341 2.2492 2.5411 2.8082 3.0597 3.2433 3.4541 3.7024 3.8033 3.9871 4.2521 4.3253 4.4734 k = 0.3333 0.0000 0.0000 ( 50196 PWs) bands (ev): -14.5717 -12.6513 -11.2035 -10.3634 -9.6052 -9.1714 -8.8516 -8.6418 -8.3180 -7.5195 -7.1309 -6.7163 -6.4645 -6.2986 -6.1370 -5.9679 -5.6942 -5.1613 -4.5059 -4.2024 -3.7411 -3.4125 -3.1845 -3.0662 -2.9207 -2.8090 -2.5834 -2.4297 -1.9627 -1.8036 -1.6309 -1.2318 -1.0113 -0.7888 -0.6634 -0.4019 -0.2565 -0.1622 0.0477 0.2542 0.4371 0.6342 0.7959 0.9926 1.1900 1.3795 1.6370 1.8166 1.9896 2.2780 2.3668 2.6294 2.8746 3.1201 3.4757 3.5433 3.8903 3.9865 4.2586 4.5318 4.6404 4.6659 k = 0.3333 0.1051 0.0000 ( 50143 PWs) bands (ev): -14.5715 -12.6490 -11.1976 -10.3509 -9.6153 -9.1962 -8.8518 -8.6408 -8.2256 -7.6927 -7.2004 -6.8321 -6.3836 -6.2997 -5.9950 -5.7828 -5.6668 -5.1076 -4.5938 -4.2100 -3.7654 -3.5085 -3.2927 -3.0986 -3.0188 -2.8147 -2.5418 -2.4622 -1.9822 -1.7527 -1.4936 -1.2683 -0.9303 -0.7757 -0.5689 -0.4369 -0.2128 -0.0901 0.0945 0.2015 0.3980 0.6502 0.8420 1.0310 1.2635 1.4179 1.6564 1.8521 2.0488 2.2316 2.4658 2.6503 2.7683 3.0531 3.3943 3.5690 3.8288 4.0010 4.1977 4.3609 4.4409 4.5677 k = 0.3333 0.2102 0.0000 ( 50182 PWs) bands (ev): -14.5711 -12.6423 -11.1830 -10.3233 -9.6366 -9.2459 -8.8385 -8.6418 -8.1237 -7.8800 -7.2985 -6.9273 -6.4669 -6.2009 -5.8733 -5.6244 -5.5054 -5.0432 -4.6958 -4.1901 -3.8210 -3.6096 -3.3913 -3.1678 -3.0616 -2.7947 -2.6654 -2.3433 -1.9850 -1.6631 -1.3770 -1.2664 -0.9080 -0.7182 -0.5686 -0.4346 -0.0852 -0.0381 0.1627 0.2018 0.4065 0.6353 0.9181 1.0664 1.3007 1.4624 1.7190 1.9304 2.0430 2.2013 2.5121 2.6041 2.7700 3.0510 3.3125 3.5513 3.6608 3.9220 4.0733 4.2096 4.2934 4.4306 k = 0.3333 0.3153 0.0000 ( 50193 PWs) bands (ev): -14.5704 -12.6329 -11.1630 -10.2858 -9.6682 -9.2968 -8.8256 -8.6445 -8.0966 -7.9756 -7.3987 -6.9687 -6.5773 -6.1616 -5.8107 -5.5371 -5.2450 -4.9603 -4.7606 -4.1944 -3.8868 -3.6442 -3.4718 -3.2326 -3.1048 -2.8159 -2.7319 -2.2335 -1.9421 -1.5824 -1.3376 -1.2028 -0.8773 -0.7155 -0.5535 -0.3679 -0.0904 -0.0015 0.2131 0.3461 0.4269 0.6636 1.0002 1.0678 1.2622 1.5225 1.7534 1.9514 2.0977 2.1993 2.4296 2.5869 2.7934 3.0874 3.2690 3.4773 3.5254 3.7543 3.9126 4.0600 4.2673 4.3521 k = 0.3333 0.4204 0.0000 ( 50240 PWs) bands (ev): -14.5697 -12.6232 -11.1426 -10.2470 -9.7044 -9.3355 -8.8212 -8.6484 -8.1920 -7.9381 -7.4537 -6.9684 -6.6883 -6.1587 -5.7880 -5.5122 -5.1079 -4.8710 -4.6993 -4.1920 -3.9430 -3.6832 -3.4949 -3.2716 -3.1262 -2.8701 -2.7238 -2.1231 -1.8797 -1.5520 -1.3697 -1.1383 -0.8146 -0.7299 -0.4975 -0.2928 -0.1627 0.0352 0.2443 0.4422 0.5087 0.7115 0.9796 1.0579 1.2339 1.5627 1.6959 1.9341 2.1622 2.2648 2.3554 2.5393 2.7664 3.0633 3.2129 3.4396 3.5018 3.7101 3.8175 3.9805 4.2169 4.3136 k = 0.3333 0.5254 0.0000 ( 50230 PWs) bands (ev): -14.5692 -12.6159 -11.1277 -10.2184 -9.7335 -9.3581 -8.8265 -8.6521 -8.2391 -7.9538 -7.4221 -6.9564 -6.7658 -6.1735 -5.7976 -5.5203 -5.2012 -4.7693 -4.5393 -4.1670 -4.0421 -3.6796 -3.4353 -3.2640 -3.0905 -2.9018 -2.7109 -2.0752 -1.7958 -1.5790 -1.3878 -1.0912 -0.8621 -0.7666 -0.4310 -0.2147 -0.1552 0.0892 0.2783 0.3936 0.5267 0.7350 0.9308 1.0513 1.2175 1.5744 1.6421 1.8903 2.0973 2.2797 2.3311 2.5247 2.7525 3.0617 3.1904 3.4502 3.5527 3.6793 3.8812 4.0283 4.1843 4.3117 k = 0.3333-0.6305 0.0000 ( 50214 PWs) bands (ev): -14.5690 -12.6130 -11.1229 -10.2106 -9.7423 -9.3650 -8.8343 -8.6543 -8.2198 -8.0199 -7.3198 -6.9804 -6.7580 -6.2000 -5.8278 -5.5616 -5.3384 -4.6865 -4.5857 -4.1624 -4.0052 -3.5804 -3.3653 -3.1958 -3.0167 -2.8941 -2.7093 -2.1063 -1.7377 -1.6381 -1.3782 -1.0985 -0.9607 -0.7884 -0.4060 -0.2006 -0.1090 0.1322 0.2029 0.3900 0.4744 0.7102 0.9183 1.0625 1.2121 1.5298 1.6230 1.8174 1.9718 2.2467 2.3459 2.5378 2.7604 3.0819 3.2803 3.3933 3.6784 3.7424 3.9728 4.1354 4.2632 4.3577 k = 0.4167 0.0000 0.0000 ( 50112 PWs) bands (ev): -14.5716 -12.6486 -11.1954 -10.3973 -9.6044 -9.1853 -8.8173 -8.6414 -8.3548 -7.4335 -6.9710 -6.7512 -6.5165 -6.3225 -6.1963 -6.0489 -5.6619 -5.3308 -4.4293 -4.1851 -3.6728 -3.3649 -3.1902 -3.0878 -2.8627 -2.7560 -2.6547 -2.3211 -1.9128 -1.7574 -1.6259 -1.2607 -1.0828 -0.7801 -0.6869 -0.3921 -0.2648 -0.1600 0.0244 0.1714 0.3318 0.5485 0.7149 1.0001 1.2010 1.3170 1.6609 1.7816 1.9034 2.2814 2.3555 2.6910 2.8116 3.2241 3.4624 3.5898 3.8064 4.0034 4.3433 4.6638 4.6976 4.7886 k = 0.4167 0.1051 0.0000 ( 50133 PWs) bands (ev): -14.5714 -12.6463 -11.1899 -10.3861 -9.6124 -9.2044 -8.8269 -8.6407 -8.2830 -7.5973 -7.0311 -6.8331 -6.4417 -6.3291 -6.1026 -5.8770 -5.6484 -5.2872 -4.4840 -4.1905 -3.6955 -3.4153 -3.2275 -3.1418 -2.9845 -2.7711 -2.5318 -2.3834 -1.9809 -1.7114 -1.5258 -1.2952 -0.9765 -0.7535 -0.6574 -0.4524 -0.2007 -0.1094 0.0630 0.1387 0.3451 0.5726 0.7811 0.9865 1.2432 1.3663 1.6348 1.8138 1.9761 2.2284 2.4316 2.6554 2.7621 3.1597 3.3948 3.6088 3.8859 3.9486 4.2963 4.5279 4.5807 4.6357 k = 0.4167 0.2102 0.0000 ( 50167 PWs) bands (ev): -14.5709 -12.6397 -11.1757 -10.3582 -9.6318 -9.2492 -8.8259 -8.6421 -8.1804 -7.8127 -7.1605 -6.9038 -6.5174 -6.2293 -5.9537 -5.6560 -5.5718 -5.2168 -4.5796 -4.1617 -3.7182 -3.5137 -3.3366 -3.1705 -3.0862 -2.7594 -2.5384 -2.3387 -2.0540 -1.6278 -1.4313 -1.3151 -0.9036 -0.7310 -0.6261 -0.4734 -0.1558 -0.0440 0.1578 0.2148 0.3752 0.6153 0.8469 1.0188 1.2687 1.4368 1.6471 1.8647 2.0261 2.1508 2.4876 2.5943 2.7364 3.1370 3.3370 3.5643 3.7792 3.9536 4.2289 4.3516 4.4242 4.4642 k = 0.4167 0.3153 0.0000 ( 50191 PWs) bands (ev): -14.5703 -12.6305 -11.1559 -10.3190 -9.6618 -9.2989 -8.8174 -8.6452 -8.0845 -8.0017 -7.2899 -6.9514 -6.6388 -6.1793 -5.8125 -5.5326 -5.3460 -5.0903 -4.6846 -4.1351 -3.7889 -3.5757 -3.4528 -3.2056 -3.1321 -2.7822 -2.6804 -2.2231 -2.0300 -1.5424 -1.4164 -1.2659 -0.8511 -0.7700 -0.5680 -0.3792 -0.1726 -0.0051 0.2835 0.3357 0.3990 0.6744 0.9300 1.0573 1.2683 1.5145 1.6756 1.9162 2.0023 2.1524 2.4433 2.5970 2.7227 3.1126 3.3269 3.4882 3.6346 3.8651 4.0444 4.2033 4.3586 4.3902 k = 0.4167 0.4204 0.0000 ( 50213 PWs) bands (ev): -14.5696 -12.6211 -11.1356 -10.2776 -9.6968 -9.3378 -8.8091 -8.6494 -8.1876 -7.9635 -7.3802 -6.9793 -6.7587 -6.1662 -5.7411 -5.4312 -5.1878 -4.8639 -4.7472 -4.1607 -3.8719 -3.6214 -3.5080 -3.2539 -3.1383 -2.9138 -2.7238 -2.1355 -1.9348 -1.5145 -1.4444 -1.1884 -0.8243 -0.7501 -0.5067 -0.2880 -0.1880 0.0276 0.2850 0.4483 0.5177 0.7218 0.9672 1.0439 1.2645 1.5548 1.6575 1.9102 2.0930 2.2416 2.3968 2.4954 2.7706 3.0877 3.2818 3.4308 3.5899 3.7462 3.9267 3.9994 4.2557 4.3753 k = 0.4167 0.5254 0.0000 ( 50256 PWs) bands (ev): -14.5691 -12.6140 -11.1204 -10.2458 -9.7254 -9.3604 -8.8074 -8.6532 -8.2766 -7.9217 -7.3999 -7.0029 -6.8397 -6.1680 -5.7155 -5.3978 -5.1406 -4.7927 -4.5711 -4.1864 -3.9746 -3.6898 -3.4711 -3.2858 -3.1136 -3.0061 -2.7371 -2.1133 -1.8161 -1.5561 -1.4276 -1.1137 -0.8491 -0.7917 -0.4441 -0.2093 -0.1402 0.0869 0.3058 0.4475 0.5625 0.7393 0.9326 1.0264 1.2700 1.5353 1.6593 1.8575 2.2019 2.3126 2.3808 2.4499 2.7798 3.0922 3.2501 3.4474 3.5295 3.6506 3.9121 3.9600 4.1194 4.3607 k = 0.4167-0.6305 0.0000 ( 50240 PWs) bands (ev): -14.5689 -12.6113 -11.1153 -10.2353 -9.7355 -9.3668 -8.8133 -8.6550 -8.2855 -7.9481 -7.3399 -7.0425 -6.8424 -6.1773 -5.7140 -5.4387 -5.2089 -4.7306 -4.5094 -4.1411 -4.0411 -3.6717 -3.4184 -3.2743 -3.0850 -3.0014 -2.7509 -2.1355 -1.7582 -1.6031 -1.4007 -1.0697 -0.9502 -0.8060 -0.4088 -0.1851 -0.0900 0.1299 0.2719 0.4329 0.5398 0.7199 0.9130 1.0324 1.2682 1.4912 1.6858 1.8077 2.1158 2.3169 2.3841 2.5158 2.7710 3.1027 3.3003 3.4035 3.6086 3.6529 3.9299 4.0101 4.1398 4.3528 k =-0.5000 0.0000 0.0000 ( 50064 PWs) bands (ev): -14.5715 -12.6477 -11.1924 -10.4096 -9.6043 -9.1902 -8.8042 -8.6412 -8.3687 -7.3968 -6.8971 -6.7508 -6.5752 -6.3389 -6.2070 -6.0739 -5.6296 -5.4136 -4.3985 -4.1821 -3.6410 -3.3188 -3.2627 -3.0606 -2.8286 -2.7381 -2.6923 -2.2878 -1.8626 -1.7661 -1.6104 -1.2746 -1.1315 -0.7901 -0.6664 -0.4105 -0.2558 -0.1400 0.0232 0.1505 0.2589 0.5230 0.6773 1.0053 1.2147 1.3006 1.6528 1.7960 1.8545 2.2714 2.3557 2.7052 2.7931 3.3415 3.3912 3.6206 3.7503 4.0158 4.3685 4.6976 4.7676 4.7713 k =-0.5000 0.1051 0.0000 ( 50166 PWs) bands (ev): -14.5713 -12.6452 -11.1875 -10.4001 -9.6100 -9.2067 -8.8096 -8.6415 -8.3362 -7.5039 -6.9365 -6.7954 -6.5037 -6.3528 -6.1911 -5.9588 -5.6202 -5.3988 -4.4097 -4.1781 -3.6412 -3.3502 -3.2690 -3.0829 -2.9203 -2.7434 -2.5754 -2.3083 -1.9408 -1.7300 -1.5770 -1.2949 -1.0753 -0.7897 -0.6554 -0.4419 -0.2598 -0.1188 0.0518 0.2005 0.3228 0.5264 0.7208 0.9645 1.2120 1.3474 1.6501 1.7991 1.8971 2.1760 2.4257 2.6654 2.8040 3.2841 3.3914 3.6305 3.7779 3.9743 4.3799 4.5592 4.6696 4.7787 k =-0.5000 0.2102 0.0000 ( 50176 PWs) bands (ev): -14.5708 -12.6386 -11.1737 -10.3732 -9.6278 -9.2481 -8.8171 -8.6432 -8.2535 -7.7231 -7.0381 -6.8733 -6.5329 -6.2758 -6.0731 -5.7469 -5.5790 -5.3482 -4.4599 -4.1514 -3.6407 -3.4245 -3.3141 -3.1547 -3.0119 -2.7470 -2.4592 -2.3108 -2.0895 -1.6514 -1.5082 -1.3293 -0.9710 -0.7770 -0.6399 -0.4549 -0.2602 -0.0878 0.1695 0.3316 0.3599 0.5618 0.8075 0.9459 1.2241 1.4459 1.6465 1.8003 1.9709 2.0736 2.4555 2.6034 2.8001 3.1910 3.3983 3.5766 3.8112 3.9205 4.3534 4.3926 4.4979 4.6762 k =-0.5000 0.3153 0.0000 ( 50190 PWs) bands (ev): -14.5702 -12.6294 -11.1542 -10.3340 -9.6569 -9.2964 -8.8183 -8.6465 -8.1489 -7.9468 -7.1613 -6.9375 -6.6515 -6.2110 -5.8809 -5.6092 -5.4388 -5.2199 -4.5486 -4.1064 -3.6766 -3.5000 -3.4195 -3.2039 -3.0764 -2.7611 -2.5699 -2.2184 -2.1040 -1.5625 -1.4989 -1.3031 -0.9137 -0.7386 -0.5976 -0.3826 -0.2471 -0.0285 0.2327 0.3410 0.4846 0.6548 0.8353 1.0420 1.2573 1.5295 1.6452 1.8048 1.9802 2.0697 2.4375 2.5747 2.7589 3.1258 3.3454 3.5294 3.7281 3.9225 4.2052 4.3096 4.4254 4.5655 k =-0.5000 0.4204 0.0000 ( 50228 PWs) bands (ev): -14.5695 -12.6201 -11.1338 -10.2913 -9.6919 -9.3359 -8.8133 -8.6504 -8.1501 -8.0260 -7.2635 -6.9954 -6.7661 -6.1847 -5.7421 -5.5082 -5.3065 -4.9568 -4.6461 -4.0891 -3.7923 -3.5832 -3.4649 -3.2404 -3.1045 -2.8550 -2.7123 -2.1677 -1.9605 -1.5630 -1.4713 -1.2300 -0.8687 -0.7338 -0.5174 -0.3005 -0.1964 0.0322 0.2143 0.4263 0.5754 0.7213 0.8508 1.0810 1.2957 1.5090 1.6741 1.8924 1.9452 2.1570 2.4063 2.6180 2.6768 3.0974 3.3003 3.4621 3.6707 3.8880 4.0087 4.1504 4.3379 4.5090 k =-0.5000 0.5254 0.0000 ( 50298 PWs) bands (ev): -14.5691 -12.6132 -11.1182 -10.2574 -9.7211 -9.3600 -8.8066 -8.6538 -8.2703 -7.9462 -7.3282 -7.0445 -6.8459 -6.1738 -5.6944 -5.3985 -5.2042 -4.7552 -4.6319 -4.1420 -3.9180 -3.6621 -3.4638 -3.2750 -3.1135 -2.9909 -2.7523 -2.1486 -1.8198 -1.5932 -1.4198 -1.1490 -0.8515 -0.8033 -0.4527 -0.2129 -0.1309 0.1025 0.2548 0.4639 0.5948 0.7167 0.8942 1.0350 1.3016 1.4892 1.6902 1.8266 2.1208 2.2980 2.3943 2.4918 2.7608 3.1089 3.2899 3.4476 3.5916 3.7539 3.8938 3.9690 4.1911 4.4005 k =-0.5000-0.6305 0.0000 ( 50188 PWs) bands (ev): -14.5689 -12.6107 -11.1124 -10.2443 -9.7326 -9.3679 -8.8035 -8.6553 -8.3139 -7.9133 -7.3501 -7.0659 -6.8735 -6.1708 -5.6847 -5.3550 -5.1531 -4.7814 -4.4723 -4.1953 -4.0017 -3.6866 -3.4611 -3.2983 -3.1178 -3.0311 -2.7630 -2.1476 -1.7672 -1.5860 -1.4109 -1.0579 -0.9491 -0.8140 -0.4137 -0.1756 -0.0876 0.1286 0.2951 0.4513 0.5732 0.7260 0.9116 1.0106 1.2961 1.4696 1.7050 1.8003 2.2222 2.3381 2.3834 2.4710 2.7939 3.1173 3.3056 3.4310 3.5756 3.6198 3.9052 3.9414 4.0634 4.3419 k =-0.0833 0.1051 0.0000 ( 50188 PWs) bands (ev): -14.5720 -12.6581 -11.2257 -10.2241 -9.6151 -9.1129 -8.9897 -8.6434 -8.2377 -7.6949 -7.4749 -6.6861 -6.4514 -6.2244 -6.0332 -5.6963 -5.6555 -4.7796 -4.6293 -4.2269 -3.9159 -3.5783 -3.2826 -3.1375 -2.9765 -2.8173 -2.7275 -2.3631 -2.1268 -1.8276 -1.6013 -1.2951 -1.0832 -0.8118 -0.4992 -0.3629 -0.1323 -0.0230 0.1151 0.4653 0.7276 0.7951 1.0001 1.1092 1.3099 1.5240 1.6870 1.8285 2.0329 2.2834 2.3861 2.5523 2.9049 3.0929 3.3496 3.5296 3.7562 3.9237 4.0401 4.1670 4.3076 4.5102 k =-0.0833 0.2102 0.0000 ( 50142 PWs) bands (ev): -14.5714 -12.6505 -11.2123 -10.2107 -9.6261 -9.1880 -8.9499 -8.6457 -8.3050 -7.6707 -7.3777 -6.6534 -6.5184 -6.2842 -6.0966 -5.7697 -5.6825 -4.7818 -4.6185 -4.2477 -3.9307 -3.5260 -3.2033 -3.0383 -2.8845 -2.7512 -2.6804 -2.2169 -2.0589 -1.8693 -1.6063 -1.2778 -1.0254 -0.8302 -0.5182 -0.3815 -0.1513 -0.0807 0.1047 0.4302 0.7018 0.7541 0.9618 1.0862 1.2237 1.5090 1.6846 1.8542 1.9522 2.1992 2.3409 2.5074 2.9219 3.0449 3.3810 3.6489 3.7696 3.9265 4.1364 4.1931 4.3560 4.5494 k =-0.0833 0.3153 0.0000 ( 50167 PWs) bands (ev): -14.5706 -12.6401 -11.1928 -10.1879 -9.6508 -9.2724 -8.9031 -8.6501 -8.3586 -7.6620 -7.3084 -6.7139 -6.5378 -6.2876 -6.1247 -5.8585 -5.6894 -4.8547 -4.6475 -4.2165 -3.9530 -3.4472 -3.1432 -2.9696 -2.8078 -2.6629 -2.5138 -2.0703 -1.9747 -1.8593 -1.5919 -1.2806 -0.9820 -0.8104 -0.6097 -0.3851 -0.1906 -0.0650 0.1314 0.4099 0.5769 0.7323 0.8852 1.0606 1.1421 1.5041 1.7013 1.8212 1.8900 2.1538 2.3312 2.4360 2.8860 3.0566 3.3226 3.6306 3.8031 3.9862 4.1144 4.2066 4.3530 4.6395 k =-0.0833 0.4204 0.0000 ( 50170 PWs) bands (ev): -14.5699 -12.6296 -11.1721 -10.1597 -9.6891 -9.3389 -8.8643 -8.6550 -8.3880 -7.6799 -7.2838 -6.7491 -6.5542 -6.2958 -6.1770 -5.8687 -5.6367 -4.9975 -4.6781 -4.2044 -3.9515 -3.3609 -3.0838 -2.9417 -2.7555 -2.5453 -2.3383 -2.0297 -1.9016 -1.7753 -1.5309 -1.2649 -1.0063 -0.8230 -0.6600 -0.3744 -0.1876 0.0330 0.1530 0.3644 0.4190 0.6977 0.8390 1.0436 1.1165 1.4106 1.6895 1.7372 1.9121 2.1703 2.2797 2.3871 2.8863 3.0300 3.2669 3.5856 3.7464 3.9610 4.1477 4.2803 4.3401 4.5391 k =-0.0833 0.5254 0.0000 ( 50171 PWs) bands (ev): -14.5693 -12.6219 -11.1559 -10.1334 -9.7292 -9.3758 -8.8458 -8.6570 -8.3891 -7.7255 -7.2763 -6.7810 -6.5301 -6.3475 -6.1899 -5.8762 -5.5042 -5.1251 -4.7141 -4.2194 -3.9358 -3.3268 -3.0267 -2.9488 -2.7075 -2.4594 -2.2882 -2.0283 -1.8641 -1.6498 -1.4711 -1.2036 -1.0919 -0.8025 -0.6439 -0.3420 -0.1524 0.0857 0.1217 0.2985 0.3774 0.6935 0.8019 1.0510 1.1411 1.2884 1.6542 1.6972 1.9244 2.1173 2.1888 2.4481 2.9335 2.9961 3.2104 3.5182 3.6980 3.9738 4.1361 4.2658 4.4012 4.4629 k =-0.1667 0.1051 0.0000 ( 50159 PWs) bands (ev): -14.5718 -12.6555 -11.2194 -10.2636 -9.6094 -9.1378 -8.9438 -8.6443 -8.2957 -7.6102 -7.3663 -6.6194 -6.5029 -6.2725 -6.1034 -5.8217 -5.6841 -4.8572 -4.5997 -4.2282 -3.8792 -3.4928 -3.1633 -3.0470 -2.9297 -2.7888 -2.6819 -2.4231 -2.1134 -1.8503 -1.6675 -1.2364 -1.0780 -0.7694 -0.5495 -0.4497 -0.1831 -0.0669 0.0990 0.3981 0.6818 0.7652 0.9188 1.0915 1.2055 1.4131 1.6788 1.9297 1.9990 2.2169 2.3506 2.5207 2.9745 3.1150 3.4235 3.5667 3.8083 4.0297 4.1092 4.2487 4.4398 4.5757 k =-0.1667 0.2102 0.0000 ( 50158 PWs) bands (ev): -14.5713 -12.6479 -11.2062 -10.2488 -9.6201 -9.2044 -8.9052 -8.6484 -8.3582 -7.5826 -7.2937 -6.6572 -6.4808 -6.3242 -6.1437 -5.9487 -5.6676 -4.9175 -4.5725 -4.1727 -3.9176 -3.4335 -3.1358 -2.9083 -2.8388 -2.7362 -2.5864 -2.2980 -2.1064 -1.9054 -1.6689 -1.2513 -1.0293 -0.7712 -0.6383 -0.3995 -0.2004 -0.0985 0.0771 0.3858 0.6187 0.7490 0.9106 1.0225 1.1748 1.3966 1.7081 1.9082 1.9712 2.0864 2.3528 2.5063 2.9816 3.1064 3.4216 3.6551 3.7923 4.0557 4.1356 4.2791 4.4563 4.6616 k =-0.1667 0.3153 0.0000 ( 50176 PWs) bands (ev): -14.5705 -12.6377 -11.1869 -10.2228 -9.6460 -9.2807 -8.8642 -8.6543 -8.3893 -7.6194 -7.2655 -6.6729 -6.5307 -6.3184 -6.1674 -5.9730 -5.6328 -5.0203 -4.5715 -4.1230 -3.9568 -3.3637 -3.1220 -2.8968 -2.7663 -2.6303 -2.4025 -2.2305 -1.9899 -1.9189 -1.6477 -1.2969 -0.9990 -0.7537 -0.6830 -0.3850 -0.1846 -0.0816 0.0810 0.3801 0.5116 0.7358 0.8072 1.0340 1.1716 1.4015 1.7292 1.8471 1.8746 2.1059 2.3370 2.4719 2.9410 3.0929 3.4053 3.6072 3.8255 4.0189 4.1858 4.2282 4.4385 4.6484 k =-0.1667 0.4204 0.0000 ( 50189 PWs) bands (ev): -14.5698 -12.6275 -11.1661 -10.1906 -9.6865 -9.3385 -8.8423 -8.6580 -8.3828 -7.7161 -7.2502 -6.6993 -6.5423 -6.3881 -6.1542 -5.9169 -5.5262 -5.1333 -4.5979 -4.1289 -3.9617 -3.3149 -3.0858 -2.9251 -2.7301 -2.5592 -2.3282 -2.1859 -1.8934 -1.7712 -1.6104 -1.2910 -1.0194 -0.7971 -0.6499 -0.3396 -0.1779 0.0555 0.0720 0.3221 0.4206 0.7064 0.7909 1.0491 1.1800 1.3389 1.6873 1.7831 1.8714 2.1802 2.2628 2.4269 2.9408 3.0307 3.3753 3.5814 3.7581 3.9559 4.1253 4.2859 4.4643 4.4876 k =-0.1667 0.5254 0.0000 ( 50180 PWs) bands (ev): -14.5693 -12.6200 -11.1496 -10.1604 -9.7287 -9.3686 -8.8434 -8.6571 -8.3455 -7.8229 -7.2450 -6.7842 -6.5284 -6.3889 -6.1324 -5.8679 -5.4265 -5.1409 -4.6472 -4.1726 -3.9433 -3.3309 -3.0583 -2.9657 -2.7398 -2.5359 -2.4382 -2.0897 -1.8277 -1.6258 -1.5173 -1.2280 -1.0453 -0.8034 -0.6044 -0.2755 -0.1400 0.0469 0.1163 0.3087 0.3785 0.6932 0.8362 1.0815 1.1498 1.2832 1.6416 1.7356 1.9138 2.1135 2.2306 2.4592 2.9495 2.9927 3.2917 3.5287 3.6947 3.9817 4.0481 4.2762 4.3458 4.5844 k =-0.2500 0.1051 0.0000 ( 50188 PWs) bands (ev): -14.5717 -12.6520 -11.2099 -10.3127 -9.6065 -9.1661 -8.8846 -8.6451 -8.3455 -7.5151 -7.2412 -6.6447 -6.4770 -6.2938 -6.1668 -5.9875 -5.6852 -5.0268 -4.5302 -4.1849 -3.8189 -3.4178 -3.1074 -3.0200 -2.8822 -2.7767 -2.5706 -2.4526 -2.0762 -1.8488 -1.7139 -1.1863 -1.0788 -0.7731 -0.6604 -0.4289 -0.2400 -0.1177 0.0634 0.3598 0.5617 0.7581 0.8065 0.9891 1.1906 1.3626 1.6402 1.9120 2.0019 2.1615 2.3705 2.5424 3.0024 3.1388 3.4487 3.5718 3.8421 4.0473 4.1689 4.4775 4.5480 4.6420 k =-0.2500 0.2102 0.0000 ( 50186 PWs) bands (ev): -14.5711 -12.6446 -11.1969 -10.2946 -9.6188 -9.2223 -8.8534 -8.6504 -8.3857 -7.5262 -7.2215 -6.6504 -6.4819 -6.3053 -6.1741 -6.0849 -5.6455 -5.0943 -4.4960 -4.1177 -3.8572 -3.3721 -3.1224 -2.9112 -2.8164 -2.7181 -2.4512 -2.3531 -2.1491 -1.8851 -1.6915 -1.2573 -1.0277 -0.8043 -0.6719 -0.3835 -0.2471 -0.1096 0.0563 0.3596 0.5007 0.7200 0.8416 0.9697 1.1666 1.3570 1.6665 1.9216 1.9844 2.0365 2.3653 2.5437 3.0036 3.1549 3.4592 3.6146 3.7791 4.0316 4.2049 4.3988 4.5394 4.7234 k =-0.2500 0.3153 0.0000 ( 50202 PWs) bands (ev): -14.5704 -12.6347 -11.1776 -10.2643 -9.6466 -9.2860 -8.8333 -8.6555 -8.3779 -7.6553 -7.2085 -6.6356 -6.5627 -6.3618 -6.1065 -6.0314 -5.5612 -5.1711 -4.4895 -4.0686 -3.9148 -3.3240 -3.1291 -2.9268 -2.7866 -2.6076 -2.4021 -2.3260 -2.0613 -1.8484 -1.6447 -1.3063 -1.0074 -0.8056 -0.6298 -0.3779 -0.1588 -0.0999 0.0452 0.3565 0.4572 0.6967 0.7837 1.0213 1.1996 1.3694 1.6953 1.8402 1.8879 2.1153 2.3269 2.5182 2.9716 3.0986 3.5150 3.5401 3.8133 3.9465 4.2456 4.2802 4.5464 4.6107 k =-0.2500 0.4204 0.0000 ( 50213 PWs) bands (ev): -14.5697 -12.6248 -11.1568 -10.2278 -9.6875 -9.3343 -8.8337 -8.6569 -8.3290 -7.8208 -7.1916 -6.7833 -6.5342 -6.3788 -6.0579 -5.9289 -5.4119 -5.2181 -4.5187 -4.0558 -3.9635 -3.3219 -3.1057 -2.9728 -2.7745 -2.6451 -2.4899 -2.2359 -1.8962 -1.7124 -1.6332 -1.2695 -0.9911 -0.7986 -0.5925 -0.3268 -0.1501 -0.0183 0.0861 0.3190 0.4524 0.7056 0.7528 1.0839 1.2339 1.3259 1.6654 1.8021 1.8556 2.2188 2.2526 2.4646 2.9360 3.0478 3.4708 3.5256 3.7627 3.9518 4.1116 4.3145 4.4092 4.5675 k =-0.2500 0.5254 0.0000 ( 50187 PWs) bands (ev): -14.5692 -12.6177 -11.1402 -10.1947 -9.7280 -9.3603 -8.8438 -8.6559 -8.2622 -7.9552 -7.2121 -6.8843 -6.5890 -6.3168 -6.0167 -5.8152 -5.4000 -5.0449 -4.5782 -4.1166 -3.9588 -3.3713 -3.1492 -3.0051 -2.8534 -2.6632 -2.6140 -2.1376 -1.7862 -1.6489 -1.5074 -1.2142 -0.9631 -0.8021 -0.5270 -0.2468 -0.1409 0.0118 0.1451 0.3534 0.4087 0.6832 0.8602 1.0997 1.1981 1.3351 1.6203 1.7634 1.9164 2.1226 2.3094 2.4776 2.8721 3.0430 3.3758 3.4777 3.7040 3.9614 4.0302 4.2779 4.3153 4.5974 k =-0.3333 0.1051 0.0000 ( 50143 PWs) bands (ev): -14.5715 -12.6485 -11.1995 -10.3584 -9.6064 -9.1882 -8.8344 -8.6450 -8.3739 -7.4440 -7.1214 -6.6670 -6.4894 -6.2756 -6.2407 -6.0778 -5.6757 -5.2088 -4.4553 -4.1586 -3.7310 -3.3848 -3.1020 -3.0314 -2.9091 -2.7183 -2.5835 -2.3391 -2.0198 -1.8267 -1.7067 -1.2171 -1.0812 -0.8163 -0.6820 -0.3857 -0.2942 -0.1630 0.0505 0.2988 0.4744 0.6501 0.7610 0.9455 1.1433 1.3585 1.6391 1.8485 1.9542 2.1456 2.4038 2.6023 2.9571 3.1898 3.4845 3.5583 3.8149 3.9882 4.3186 4.5388 4.6696 4.7727 k =-0.3333 0.2102 0.0000 ( 50182 PWs) bands (ev): -14.5709 -12.6414 -11.1864 -10.3368 -9.6207 -9.2355 -8.8201 -8.6494 -8.3744 -7.5478 -7.1353 -6.6063 -6.5731 -6.3204 -6.1833 -6.0430 -5.6173 -5.2519 -4.4286 -4.1157 -3.7491 -3.3762 -3.1053 -3.0367 -2.8478 -2.7061 -2.4437 -2.2870 -2.1424 -1.8334 -1.6519 -1.2853 -1.0456 -0.8538 -0.6271 -0.3782 -0.2945 -0.1388 0.1020 0.3447 0.4223 0.6603 0.8143 0.9177 1.1417 1.3820 1.6576 1.8985 1.9496 2.0092 2.3989 2.5807 2.9752 3.1732 3.5153 3.5824 3.7477 3.9381 4.3241 4.4342 4.6142 4.7246 k =-0.3333 0.3153 0.0000 ( 50193 PWs) bands (ev): -14.5703 -12.6318 -11.1671 -10.3023 -9.6496 -9.2891 -8.8218 -8.6525 -8.3222 -7.7490 -7.1284 -6.7788 -6.5312 -6.3417 -6.0677 -5.9350 -5.4862 -5.2838 -4.4327 -4.0771 -3.8122 -3.3637 -3.1194 -3.0766 -2.8412 -2.7086 -2.4055 -2.3283 -2.1032 -1.7387 -1.6143 -1.2995 -0.9986 -0.8205 -0.5931 -0.3729 -0.2235 -0.0873 0.1019 0.3451 0.4704 0.6412 0.8075 0.9946 1.1984 1.4107 1.6969 1.8237 1.8768 2.0958 2.3576 2.5329 2.9469 3.1041 3.4469 3.6142 3.7895 3.8796 4.2787 4.3498 4.5640 4.5927 k =-0.3333 0.4204 0.0000 ( 50240 PWs) bands (ev): -14.5696 -12.6223 -11.1464 -10.2623 -9.6888 -9.3314 -8.8308 -8.6542 -8.2408 -7.9428 -7.1266 -6.9406 -6.6012 -6.2871 -5.9233 -5.8572 -5.3694 -5.1905 -4.4772 -4.0384 -3.9074 -3.3856 -3.1710 -3.0839 -2.8975 -2.7640 -2.5777 -2.2368 -1.9332 -1.6413 -1.6113 -1.2439 -0.9534 -0.7496 -0.5645 -0.3138 -0.1825 -0.0155 0.0976 0.3595 0.5165 0.6754 0.7822 1.1021 1.2452 1.3832 1.6703 1.8069 1.8654 2.1609 2.3443 2.4916 2.8670 3.0777 3.3911 3.5617 3.7410 3.9792 4.1319 4.3029 4.3936 4.5560 k =-0.3333 0.5254 0.0000 ( 50230 PWs) bands (ev): -14.5691 -12.6153 -11.1299 -10.2276 -9.7250 -9.3564 -8.8365 -8.6549 -8.1764 -8.0638 -7.1927 -7.0088 -6.6880 -6.2377 -5.8606 -5.7034 -5.3768 -4.9065 -4.5511 -4.0560 -3.9814 -3.4556 -3.2804 -3.1109 -2.9633 -2.8008 -2.7132 -2.1628 -1.7844 -1.6630 -1.4678 -1.1903 -0.9106 -0.7913 -0.4655 -0.2307 -0.1480 0.0500 0.1513 0.4000 0.4816 0.6760 0.8723 1.1086 1.2386 1.4168 1.6229 1.8120 1.9030 2.1710 2.3821 2.5209 2.7713 3.0803 3.3821 3.4460 3.7092 3.8880 4.0826 4.1647 4.3702 4.5073 k =-0.4167 0.1051 0.0000 ( 50133 PWs) bands (ev): -14.5714 -12.6460 -11.1911 -10.3900 -9.6079 -9.2017 -8.8087 -8.6434 -8.3707 -7.4406 -7.0146 -6.6474 -6.5796 -6.3240 -6.2338 -6.0399 -5.6451 -5.3545 -4.4046 -4.1631 -3.6489 -3.3806 -3.1792 -3.0480 -2.9009 -2.7181 -2.5944 -2.2840 -1.9435 -1.7920 -1.6463 -1.2657 -1.1124 -0.8180 -0.6561 -0.4125 -0.2826 -0.1666 0.0495 0.2421 0.4011 0.5554 0.7088 0.9524 1.1618 1.3377 1.6887 1.7979 1.8785 2.1453 2.4238 2.6545 2.8748 3.2599 3.4851 3.5779 3.7495 3.9769 4.4097 4.5521 4.6841 4.8334 k =-0.4167 0.2102 0.0000 ( 50167 PWs) bands (ev): -14.5709 -12.6392 -11.1777 -10.3653 -9.6241 -9.2437 -8.8121 -8.6459 -8.3247 -7.6272 -7.0459 -6.7617 -6.5180 -6.3327 -6.1627 -5.8904 -5.5851 -5.3573 -4.4040 -4.1382 -3.6466 -3.4168 -3.2049 -3.0931 -2.9153 -2.7375 -2.4457 -2.2817 -2.1040 -1.7359 -1.5873 -1.3100 -1.0361 -0.8400 -0.6156 -0.4186 -0.2959 -0.1353 0.1527 0.3524 0.3905 0.5875 0.7906 0.9052 1.1670 1.4193 1.6934 1.8068 1.9226 2.0259 2.4352 2.5978 2.8977 3.1891 3.4911 3.5891 3.7498 3.9081 4.3817 4.4310 4.5766 4.7466 k =-0.4167 0.3153 0.0000 ( 50191 PWs) bands (ev): -14.5702 -12.6299 -11.1584 -10.3277 -9.6531 -9.2924 -8.8201 -8.6489 -8.2382 -7.8548 -7.0782 -6.9134 -6.5938 -6.2648 -5.9939 -5.7647 -5.4477 -5.3086 -4.4457 -4.0969 -3.7023 -3.4380 -3.2807 -3.1218 -2.9832 -2.7580 -2.4600 -2.2618 -2.1256 -1.6371 -1.5695 -1.3012 -0.9677 -0.7615 -0.6065 -0.3744 -0.2713 -0.0579 0.1660 0.3482 0.5191 0.6207 0.8099 0.9988 1.2164 1.4854 1.7144 1.7547 1.9198 2.0539 2.4167 2.5288 2.8682 3.1196 3.3779 3.6033 3.7622 3.9023 4.2943 4.3529 4.4847 4.6336 k =-0.4167 0.4204 0.0000 ( 50213 PWs) bands (ev): -14.5695 -12.6206 -11.1378 -10.2855 -9.6898 -9.3325 -8.8238 -8.6519 -8.1464 -8.0442 -7.1287 -7.0352 -6.6968 -6.2208 -5.8097 -5.6846 -5.3680 -5.0768 -4.5225 -4.0549 -3.8158 -3.4848 -3.3526 -3.1492 -3.0517 -2.7939 -2.6588 -2.2087 -1.9581 -1.6141 -1.5304 -1.2379 -0.9176 -0.7115 -0.5434 -0.3096 -0.2019 0.0323 0.1190 0.3964 0.5812 0.7065 0.7805 1.1059 1.2695 1.4534 1.6884 1.8299 1.8950 2.1180 2.4036 2.5517 2.7596 3.0935 3.3225 3.5361 3.7107 3.9590 4.1501 4.2105 4.4393 4.5619 k =-0.4167 0.5254 0.0000 ( 50256 PWs) bands (ev): -14.5691 -12.6137 -11.1218 -10.2506 -9.7217 -9.3575 -8.8208 -8.6542 -8.2149 -8.0216 -7.2326 -7.0679 -6.7854 -6.1940 -5.7329 -5.5485 -5.3066 -4.7784 -4.6074 -4.0588 -3.9511 -3.5875 -3.3890 -3.2071 -3.0749 -2.8965 -2.7557 -2.1664 -1.8074 -1.6373 -1.4300 -1.1731 -0.8755 -0.7960 -0.4496 -0.2250 -0.1331 0.1210 0.1617 0.4381 0.5660 0.6925 0.8604 1.0860 1.2817 1.4591 1.6770 1.8269 1.9660 2.2347 2.3979 2.5961 2.6858 3.1011 3.3257 3.4650 3.6682 3.8275 3.9593 4.0977 4.3271 4.4315 the Fermi energy is 2.5410 ev ! total energy = -282.12122309 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -566.83879301 Ry hartree contribution = 317.21984187 Ry xc contribution = -159.21445376 Ry ewald contribution = 132.91831547 Ry one-center paw contrib. = -6.20613366 Ry convergence has been achieved in 20 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 2.00105777 2.17431172 -0.76012389 atom 2 type 1 force = 0.99787234 0.56991304 -1.29329291 atom 3 type 1 force = 0.02887073 -0.02710223 -0.01467182 atom 4 type 1 force = 1.49707944 2.56639036 0.27438240 atom 5 type 1 force = 0.02388076 0.04922906 0.01073982 atom 6 type 1 force = -0.00238777 -0.00098789 -0.03084000 atom 7 type 1 force = -0.12443180 -0.06560923 -0.23420107 atom 8 type 1 force = -1.81558989 -2.18765623 0.96885623 atom 9 type 1 force = -2.58282801 -3.01798201 1.03143120 atom 10 type 1 force = 0.02080963 0.00156231 -0.01645169 atom 11 type 1 force = -0.01049946 0.00931364 -0.00323936 atom 12 type 1 force = 3.13137443 2.78787872 -1.30261219 atom 13 type 1 force = 0.61141881 0.29875256 -0.67673351 atom 14 type 1 force = -0.00637684 -0.03149425 -0.03716178 atom 15 type 1 force = -0.62560692 -0.31395809 0.71757302 atom 16 type 1 force = -3.16532029 -2.80333558 1.33664594 atom 17 type 1 force = 0.25564745 0.24186810 -0.01647780 atom 18 type 1 force = 1.17100147 0.88887882 -1.51677683 atom 19 type 1 force = 0.01361510 0.01118329 -0.02782322 atom 20 type 1 force = 0.36965536 0.62971487 1.04872343 atom 21 type 1 force = -0.21279922 -0.28797077 0.04097419 atom 22 type 1 force = 0.00554132 0.01500884 -0.03881480 atom 23 type 1 force = -1.57853628 -1.51259667 0.46729113 atom 24 type 1 force = -0.01683812 0.02421884 -5.89506240 atom 25 type 2 force = 0.00286342 -0.02516968 5.81565798 atom 26 type 3 force = 0.00604925 0.00631184 0.05105114 atom 27 type 3 force = -0.00564565 0.00503304 0.04541931 atom 28 type 3 force = 0.01012297 -0.00570646 0.05553749 Total force = 12.959615 Total SCF correction = 0.000148 Writing output data file ./aSi_CH3_0.5.save/ init_run : 230.68s CPU 102.88s WALL ( 1 calls) electrons : 10092.70s CPU 4732.56s WALL ( 1 calls) forces : 130.45s CPU 48.00s WALL ( 1 calls) Called by init_run: wfcinit : 224.42s CPU 96.42s WALL ( 1 calls) potinit : 2.18s CPU 2.25s WALL ( 1 calls) hinit0 : 3.05s CPU 3.08s WALL ( 1 calls) Called by electrons: c_bands : 9063.56s CPU 4100.83s WALL ( 20 calls) sum_band : 1002.41s CPU 605.31s WALL ( 20 calls) v_of_rho : 5.63s CPU 6.15s WALL ( 21 calls) newd : 19.27s CPU 18.25s WALL ( 21 calls) PAW_pot : 0.71s CPU 0.73s WALL ( 21 calls) mix_rho : 1.47s CPU 1.66s WALL ( 20 calls) Called by c_bands: init_us_2 : 80.02s CPU 81.37s WALL ( 3108 calls) cegterg : 8703.95s CPU 3739.10s WALL ( 1480 calls) Called by *egterg: cdiaghg : 48.08s CPU 76.12s WALL ( 7749 calls) h_psi : 5132.24s CPU 2623.32s WALL ( 7823 calls) s_psi : 1869.84s CPU 493.22s WALL ( 7823 calls) g_psi : 9.19s CPU 9.46s WALL ( 6269 calls) Called by h_psi: h_psi:calbec : 1802.57s CPU 488.90s WALL ( 7823 calls) vloc_psi : 1509.86s CPU 1609.24s WALL ( 7823 calls) add_vuspsi : 1802.95s CPU 507.82s WALL ( 7823 calls) General routines calbec : 2505.63s CPU 679.44s WALL ( 9599 calls) fft : 3.97s CPU 4.17s WALL ( 282 calls) ffts : 0.30s CPU 0.32s WALL ( 41 calls) fftw : 1517.44s CPU 1648.48s WALL ( 599624 calls) interpolate : 0.55s CPU 0.63s WALL ( 21 calls) Parallel routines PWSCF : 2h54m CPU 1h21m WALL This run was terminated on: 15:14:22 7Apr2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=