<div dir="ltr"><div>Dear all,</div><div> I have previously completed the band calculations of the BIFeO3 unit cell, and was planning to do the same for the 2x2x2 supercell. But the band calculations stops after some time, I have left the program run for a week, with no use.</div><div>The system I use is AMD ryzen 16 core 3900x with 32 GB RAM with ample storage space, with windows, I am pasting the input and the output script for your reference.</div><div> </div><div>/*Input*/</div><div>
<span class="gmail-gI"><span>&CONTROL<br> calculation = "bands"<br> prefix='bfo'<br> max_seconds = 8.64000e+13<br> pseudo_dir = "."<br>outdir='data'<br> verbosity = "high"<br>/<br><br>&SYSTEM<br> a = 1.140784672e+01<br> cosab = 5.15505e-01<br> degauss = 1.00000e-02<br> ecutrho = 6.500000e+02<br> ecutwfc = 13.00000e+01<br> ibrav = 5<br> nat = 80<br> nspin = 2<br> ntyp = 3<br> occupations = "smearing"<br> smearing = "gaussian"<br> starting_magnetization(1) = 1.00000e-01<br> starting_magnetization(2) = 0.00000e+00<br> starting_magnetization(3) = 0.00000e+00<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-09<br> electron_maxstep = 200<br> mixing_beta = 4.00000e-01<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br><br><br>K_POINTS {tpiba_b}<br>13<br>gG 20<br>L 20<br>B1 0<br>B 20<br>Z 20<br>gG 20<br>X 0<br>Q 20<br>F 20<br>P1 20<br>Z 0<br>L 20<br>P 0<br><br>ATOMIC_SPECIES<br>Fe 55.84500 Fe.UPF<br>Bi 208.98038 Bi.UPF<br>O 15.99940 O.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br>Fe -0.000000000 -0.000000000 11.045878099<br>Fe -0.000000000 -0.000000000 3.998566253<br>Bi -0.000000000 -0.000000000 7.059813239<br>Bi 0.000000000 -0.000000000 0.012497444<br>O 1.241352350 2.023428436 7.697449126<br>O 1.131663690 -2.086756173 7.697449126<br>O -2.373016040 0.063328731 7.697449126<br>O 1.549243260 0.412276810 5.348345854<br>O -0.417579446 -1.547822381 5.348345854<br>O -1.131662819 1.135545571 5.348345854<br>Fe -2.790593888 -1.611150697 15.744086326<br>Fe -2.790594718 -1.611150556 8.696773378<br>Bi -2.790594144 -1.611150834 11.758020384<br>Bi -2.790594557 -1.611149915 4.710706266<br>O -1.549242716 0.412278665 12.395656350<br>O -1.658930251 -3.697907125 12.395655702<br>O -5.163608971 -1.547822802 12.395658709<br>O -1.241350884 -1.198873760 10.046552446<br>O -3.208173434 -3.158973657 10.046553141<br>O -3.922257963 -0.475606384 10.046553098<br>Fe -0.000000430 3.222300650 15.744086326<br>Fe 0.000000107 3.222301298 8.696773378<br>Bi -0.000000421 3.222300940 11.758020384<br>Bi 0.000000581 3.222300838 4.710706266<br>O 1.241351579 5.245728178 12.395658709<br>O 1.131664155 1.135544173 12.395656350<br>O -2.373016664 3.285629555 12.395655702<br>O 1.549241872 3.634578316 10.046553098<br>O -0.417579274 1.674478062 10.046552446<br>O -1.131664197 4.357845736 10.046553141<br>Fe -2.790594293 1.611149994 20.442294422<br>Fe -2.790594627 1.611150727 13.394981082<br>Bi -2.790594530 1.611150062 16.456227720<br>Bi -2.790593949 1.611150974 9.408915551<br>O -1.549243632 3.634578296 17.093866201<br>O -1.658929399 -0.475606604 17.093863236<br>O -5.163609573 1.674478723 17.093865610<br>O -1.241352146 2.023428769 14.744760055<br>O -3.208173300 0.063327162 14.744760118<br>O -3.922258965 2.746694102 14.744760746<br>Fe 2.790594318 -1.611149953 15.744086326<br>Fe 2.790594611 -1.611150742 8.696773378<br>Bi 2.790594564 -1.611150106 11.758020384<br>Bi 2.790593975 -1.611150922 4.710706266<br>O 4.031946915 0.412278564 12.395655702<br>O 3.922258386 -3.697905377 12.395658709<br>O 0.417577567 -1.547822838 12.395656350<br>O 4.339837631 -1.198873073 10.046553141<br>O 2.373016092 -3.158971932 10.046553098<br>O 1.658930158 -0.475604302 10.046552446<br>Fe 0.000000383 -3.222300649 20.442294422<br>Fe -0.000000085 -3.222301305 13.394981082<br>Bi 0.000000441 -3.222300888 16.456227720<br>Bi -0.000000639 -3.222300842 9.408915551<br>O 1.241352497 -1.198871952 17.093863236<br>O 1.131663694 -5.309056163 17.093865610<br>O -2.373015195 -3.158973446 17.093866201<br>O 1.549244176 -2.810022870 14.744760118<br>O -0.417577368 -4.770123042 14.744760746<br>O -1.131664080 -2.086756164 14.744760055<br>Fe 2.790593912 1.611150656 20.442294422<br>Fe 2.790594712 1.611150579 13.394981082<br>Bi 2.790594090 1.611150826 16.456227720<br>Bi 2.790594588 1.611149868 9.408915551<br>O 4.031945879 3.634578434 17.093865610<br>O 3.922258827 -0.475604850 17.093866201<br>O 0.417576901 1.674478555 17.093863236<br>O 4.339836332 2.023428940 14.744760746<br>O 2.373016228 0.063328388 14.744760055<br>O 1.658929124 2.746695707 14.744760118<br>Fe -0.000000000 -0.000000000 25.140502628<br>Fe 0.000000000 -0.000000000 18.093188244<br>Bi -0.000000000 -0.000000000 21.154434865<br>Bi -0.000000000 -0.000000000 14.107124444<br>O 1.241351274 2.023428796 21.792072860<br>O 1.131664540 -2.086755421 21.792072860<br>O -2.373015814 0.063327620 21.792072860<br>O 1.549242759 0.412279207 19.442967347<br>O -0.417577119 -1.547823146 19.442967347<br>O -1.131664646 1.135543939 19.442967347</span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span>/*output*/</span></span></div><div><span class="gmail-gI"><span><br> Program PWSCF v.6.4.1 starts on 1Feb2022 at 18:37:29 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI & OpenMP), running on 32 processor cores<br> Number of MPI processes: 1<br> Threads/MPI process: 32<br><br> MPI processes distributed on 1 nodes<br> Waiting for input...<br> Reading input from standard input<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Message from routine iosys:<br> wrong startingpot: use default (2)<br><br> Atomic positions and unit cell read from directory:<br> data\bfo.save\<br><br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used<br><br><br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Sum 20599 16485 4283 1935833 1385067 183851<br><br><br><br> bravais-lattice index = 5<br> lattice parameter (alat) = 21.5577 a.u.<br> unit-cell volume = 6917.5605 (a.u.)^3<br> number of atoms/cell = 80<br> number of atomic types = 3<br> number of electrons = 912.00<br> number of Kohn-Sham states= 547<br> kinetic-energy cutoff = 130.0000 Ry<br> charge density cutoff = 650.0000 Ry<br> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br><br> celldm(1)= 21.557706 celldm(2)= 0.000000 celldm(3)= 0.000000<br> celldm(4)= 0.515505 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 0.492186 -0.284164 0.822802 ) <br> a(2) = ( 0.000000 0.568328 0.822802 ) <br> a(3) = ( -0.492186 -0.284164 0.822802 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.015875 -0.586516 0.405120 ) <br> b(2) = ( 0.000000 1.173032 0.405120 ) <br> b(3) = ( -1.015875 -0.586516 0.405120 ) <br><br><br> PseudoPot. # 1 for Fe read from file:<br> .\Fe.UPF<br> MD5 check sum: b6091d7c9fe5a2f473bff5b0c618177f<br> Pseudo is Norm-conserving + core correction, Zval = 16.0<br> Generated using ONCVPSP code by D. R. Hamann<br> Using radial grid of 1426 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> l(5) = 2<br> l(6) = 2<br><br> PseudoPot. # 2 for Bi read from file:<br> .\Bi.UPF<br> MD5 check sum: 569470276580b47101c4420c72d53fa7<br> Pseudo is Norm-conserving + core correction, Zval = 23.0<br> Generated using ONCVPSP code by D. R. Hamann<br> Using radial grid of 1490 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> l(5) = 2<br> l(6) = 2<br><br> PseudoPot. # 3 for O read from file:<br> .\O.UPF<br> MD5 check sum: f61e2439a9979e723e48b58ec69fdf7b<br> Pseudo is Norm-conserving + core correction, Zval = 6.0<br> Generated using ONCVPSP code by D. R. Hamann<br> Using radial grid of 936 points, 5 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> l(5) = 2<br><br> atomic species valence mass pseudopotential<br> Fe 16.00 55.84500 Fe( 1.00)<br> Bi 23.00 208.98038 Bi( 1.00)<br> O 6.00 15.99940 O ( 1.00)<br><br> Starting magnetic structure <br> atomic species magnetization<br> Fe 0.100<br> Bi 0.000<br> O 0.000<br><br> 3 Sym. Ops. (no inversion) found<br><br><br> s frac. trans.<br><br> isym = 1 identity <br><br> cryst. s( 1) = ( 1 0 0 )<br> ( 0 1 0 )<br> ( 0 0 1 )<br><br> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 2 120 deg rotation - cryst. axis [0,0,1] <br><br> cryst. s( 2) = ( 0 1 0 )<br> ( 0 0 1 )<br> ( 1 0 0 )<br><br> cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 )<br> ( 0.8660254 -0.5000000 -0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 3 120 deg rotation - cryst. axis [0,0,-1] <br><br> cryst. s( 3) = ( 0 0 1 )<br> ( 1 0 0 )<br> ( 0 1 0 )<br><br> cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )<br> ( -0.8660254 -0.5000000 -0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> point group C_3 (3) <br> there are 3 classes<br> the character table:<br><br> E C3 C3^2 <br>A 1.00 1.00 1.00<br>E 1.00 -0.50 -0.50<br>E* 1.00 -0.50 -0.50<br> imaginary part<br>A 0.00 0.00 0.00<br>E 0.00 0.87 -0.87<br>E* 0.00 -0.87 0.87<br><br> the symmetry operations in each class and the name of the first element:<br><br> E 1<br> identity <br> C3 2<br> 120 deg rotation - cryst. axis [0,0,1] <br> C3^2 3<br> 120 deg rotation - cryst. axis [0,0,-1] <br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.9682702 )<br> 2 Fe tau( 2) = ( 0.0000000 0.0000000 0.3505102 )<br> 3 Bi tau( 3) = ( 0.0000000 0.0000000 0.6188559 )<br> 4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0010955 )<br> 5 O tau( 5) = ( 0.1088157 0.1773716 0.6747504 )<br> 6 O tau( 6) = ( 0.0992005 -0.1829229 0.6747504 )<br> 7 O tau( 7) = ( -0.2080161 0.0055513 0.6747504 )<br> 8 O tau( 8) = ( 0.1358051 0.0361398 0.4688304 )<br> 9 O tau( 9) = ( -0.0366046 -0.1356805 0.4688304 )<br> 10 O tau( 10) = ( -0.0992004 0.0995407 0.4688304 )<br> 11 Fe tau( 11) = ( -0.2446206 -0.1412318 1.3801103 )<br> 12 Fe tau( 12) = ( -0.2446206 -0.1412318 0.7623501 )<br> 13 Bi tau( 13) = ( -0.2446206 -0.1412318 1.0306959 )<br> 14 Bi tau( 14) = ( -0.2446206 -0.1412317 0.4129356 )<br> 15 O tau( 15) = ( -0.1358050 0.0361399 1.0865904 )<br> 16 O tau( 16) = ( -0.1454201 -0.3241547 1.0865903 )<br> 17 O tau( 17) = ( -0.4526366 -0.1356805 1.0865906 )<br> 18 O tau( 18) = ( -0.1088155 -0.1050920 0.8806704 )<br> 19 O tau( 19) = ( -0.2812252 -0.2769124 0.8806704 )<br> 20 O tau( 20) = ( -0.3438211 -0.0416912 0.8806704 )<br> 21 Fe tau( 21) = ( -0.0000000 0.2824635 1.3801103 )<br> 22 Fe tau( 22) = ( 0.0000000 0.2824636 0.7623501 )<br> 23 Bi tau( 23) = ( -0.0000000 0.2824636 1.0306959 )<br> 24 Bi tau( 24) = ( 0.0000001 0.2824635 0.4129356 )<br> 25 O tau( 25) = ( 0.1088156 0.4598351 1.0865906 )<br> 26 O tau( 26) = ( 0.0992005 0.0995406 1.0865904 )<br> 27 O tau( 27) = ( -0.2080162 0.2880149 1.0865903 )<br> 28 O tau( 28) = ( 0.1358049 0.3186034 0.8806704 )<br> 29 O tau( 29) = ( -0.0366046 0.1467830 0.8806704 )<br> 30 O tau( 30) = ( -0.0992005 0.3820042 0.8806704 )<br> 31 Fe tau( 31) = ( -0.2446206 0.1412317 1.7919503 )<br> 32 Fe tau( 32) = ( -0.2446206 0.1412318 1.1741901 )<br> 33 Bi tau( 33) = ( -0.2446206 0.1412317 1.4425358 )<br> 34 Bi tau( 34) = ( -0.2446206 0.1412318 0.8247758 )<br> 35 O tau( 35) = ( -0.1358051 0.3186034 1.4984306 )<br> 36 O tau( 36) = ( -0.1454200 -0.0416912 1.4984303 )<br> 37 O tau( 37) = ( -0.4526367 0.1467831 1.4984305 )<br> 38 O tau( 38) = ( -0.1088156 0.1773717 1.2925104 )<br> 39 O tau( 39) = ( -0.2812251 0.0055512 1.2925104 )<br> 40 O tau( 40) = ( -0.3438211 0.2407724 1.2925104 )<br> 41 Fe tau( 41) = ( 0.2446206 -0.1412317 1.3801103 )<br> 42 Fe tau( 42) = ( 0.2446206 -0.1412318 0.7623501 )<br> 43 Bi tau( 43) = ( 0.2446206 -0.1412317 1.0306959 )<br> 44 Bi tau( 44) = ( 0.2446206 -0.1412318 0.4129356 )<br> 45 O tau( 45) = ( 0.3534363 0.0361399 1.0865903 )<br> 46 O tau( 46) = ( 0.3438211 -0.3241545 1.0865906 )<br> 47 O tau( 47) = ( 0.0366044 -0.1356805 1.0865904 )<br> 48 O tau( 48) = ( 0.3804257 -0.1050920 0.8806704 )<br> 49 O tau( 49) = ( 0.2080161 -0.2769122 0.8806704 )<br> 50 O tau( 50) = ( 0.1454201 -0.0416910 0.8806704 )<br> 51 Fe tau( 51) = ( 0.0000000 -0.2824635 1.7919503 )<br> 52 Fe tau( 52) = ( -0.0000000 -0.2824636 1.1741901 )<br> 53 Bi tau( 53) = ( 0.0000000 -0.2824636 1.4425358 )<br> 54 Bi tau( 54) = ( -0.0000001 -0.2824635 0.8247758 )<br> 55 O tau( 55) = ( 0.1088157 -0.1050919 1.4984303 )<br> 56 O tau( 56) = ( 0.0992005 -0.4653864 1.4984305 )<br> 57 O tau( 57) = ( -0.2080160 -0.2769123 1.4984306 )<br> 58 O tau( 58) = ( 0.1358051 -0.2463237 1.2925104 )<br> 59 O tau( 59) = ( -0.0366044 -0.4181440 1.2925104 )<br> 60 O tau( 60) = ( -0.0992005 -0.1829229 1.2925104 )<br> 61 Fe tau( 61) = ( 0.2446206 0.1412318 1.7919503 )<br> 62 Fe tau( 62) = ( 0.2446206 0.1412318 1.1741901 )<br> 63 Bi tau( 63) = ( 0.2446206 0.1412318 1.4425358 )<br> 64 Bi tau( 64) = ( 0.2446206 0.1412317 0.8247758 )<br> 65 O tau( 65) = ( 0.3534362 0.3186034 1.4984305 )<br> 66 O tau( 66) = ( 0.3438211 -0.0416910 1.4984306 )<br> 67 O tau( 67) = ( 0.0366044 0.1467831 1.4984303 )<br> 68 O tau( 68) = ( 0.3804255 0.1773717 1.2925104 )<br> 69 O tau( 69) = ( 0.2080161 0.0055513 1.2925104 )<br> 70 O tau( 70) = ( 0.1454200 0.2407725 1.2925104 )<br> 71 Fe tau( 71) = ( 0.0000000 0.0000000 2.2037904 )<br> 72 Fe tau( 72) = ( 0.0000000 0.0000000 1.5860301 )<br> 73 Bi tau( 73) = ( 0.0000000 0.0000000 1.8543758 )<br> 74 Bi tau( 74) = ( 0.0000000 0.0000000 1.2366159 )<br> 75 O tau( 75) = ( 0.1088156 0.1773717 1.9102705 )<br> 76 O tau( 76) = ( 0.0992005 -0.1829228 1.9102705 )<br> 77 O tau( 77) = ( -0.2080161 0.0055512 1.9102705 )<br> 78 O tau( 78) = ( 0.1358050 0.0361400 1.7043503 )<br> 79 O tau( 79) = ( -0.0366044 -0.1356806 1.7043503 )<br> 80 O tau( 80) = ( -0.0992005 0.0995406 1.7043503 )<br><br> Crystallographic axes<br><br> site n. atom positions (cryst. coord.)<br> 1 Fe tau( 1) = ( 0.3922653 0.3922653 0.3922653 )<br> 2 Fe tau( 2) = ( 0.1419986 0.1419986 0.1419986 )<br> 3 Bi tau( 3) = ( 0.2507107 0.2507107 0.2507107 )<br> 4 Bi tau( 4) = ( 0.0004438 0.0004438 0.0004438 )<br> 5 O tau( 5) = ( 0.2798665 0.4814172 0.0587803 )<br> 6 O tau( 6) = ( 0.4814171 0.0587803 0.2798665 )<br> 7 O tau( 7) = ( 0.0587803 0.2798666 0.4814171 )<br> 8 O tau( 8) = ( 0.3066969 0.2323255 0.0307749 )<br> 9 O tau( 9) = ( 0.2323255 0.0307749 0.3066969 )<br> 10 O tau( 10) = ( 0.0307750 0.3066969 0.2323254 )<br> 11 Fe tau( 11) = ( 0.3934406 0.3934405 0.8904485 )<br> 12 Fe tau( 12) = ( 0.1431737 0.1431737 0.6401817 )<br> 13 Bi tau( 13) = ( 0.2518859 0.2518858 0.7488939 )<br> 14 Bi tau( 14) = ( 0.0016190 0.0016191 0.4986270 )<br> 15 O tau( 15) = ( 0.2810416 0.4825924 0.5569634 )<br> 16 O tau( 16) = ( 0.4825923 0.0599554 0.7780497 )<br> 17 O tau( 17) = ( 0.0599557 0.2810417 0.9796003 )<br> 18 O tau( 18) = ( 0.3078720 0.2335006 0.5289580 )<br> 19 O tau( 19) = ( 0.2335007 0.0319500 0.8048800 )<br> 20 O tau( 20) = ( 0.0319502 0.3078719 0.7305087 )<br> 21 Fe tau( 21) = ( 0.3934405 0.8904485 0.3934405 )<br> 22 Fe tau( 22) = ( 0.1431737 0.6401818 0.1431737 )<br> 23 Bi tau( 23) = ( 0.2518858 0.7488939 0.2518859 )<br> 24 Bi tau( 24) = ( 0.0016191 0.4986270 0.0016190 )<br> 25 O tau( 25) = ( 0.2810417 0.9796003 0.0599556 )<br> 26 O tau( 26) = ( 0.4825923 0.5569634 0.2810417 )<br> 27 O tau( 27) = ( 0.0599554 0.7780497 0.4825923 )<br> 28 O tau( 28) = ( 0.3078719 0.7305087 0.0319501 )<br> 29 O tau( 29) = ( 0.2335007 0.5289580 0.3078720 )<br> 30 O tau( 30) = ( 0.0319501 0.8048800 0.2335007 )<br> 31 Fe tau( 31) = ( 0.3946157 0.8916236 0.8916237 )<br> 32 Fe tau( 32) = ( 0.1443488 0.6413569 0.6413569 )<br> 33 Bi tau( 33) = ( 0.2530610 0.7500690 0.7500690 )<br> 34 Bi tau( 34) = ( 0.0027942 0.4998023 0.4998022 )<br> 35 O tau( 35) = ( 0.2822168 0.9807755 0.5581388 )<br> 36 O tau( 36) = ( 0.4837675 0.5581385 0.7792247 )<br> 37 O tau( 37) = ( 0.0611308 0.7792249 0.9807754 )<br> 38 O tau( 38) = ( 0.3090470 0.7316840 0.5301332 )<br> 39 O tau( 39) = ( 0.2346759 0.5301331 0.8060552 )<br> 40 O tau( 40) = ( 0.0331252 0.8060550 0.7316840 )<br> 41 Fe tau( 41) = ( 0.8904485 0.3934405 0.3934405 )<br> 42 Fe tau( 42) = ( 0.6401817 0.1431737 0.1431737 )<br> 43 Bi tau( 43) = ( 0.7488938 0.2518859 0.2518858 )<br> 44 Bi tau( 44) = ( 0.4986270 0.0016190 0.0016191 )<br> 45 O tau( 45) = ( 0.7780496 0.4825924 0.0599553 )<br> 46 O tau( 46) = ( 0.9796003 0.0599557 0.2810417 )<br> 47 O tau( 47) = ( 0.5569634 0.2810416 0.4825924 )<br> 48 O tau( 48) = ( 0.8048800 0.2335007 0.0319500 )<br> 49 O tau( 49) = ( 0.7305087 0.0319501 0.3078719 )<br> 50 O tau( 50) = ( 0.5289580 0.3078721 0.2335006 )<br> 51 Fe tau( 51) = ( 0.8916237 0.3946157 0.8916236 )<br> 52 Fe tau( 52) = ( 0.6413569 0.1443488 0.6413569 )<br> 53 Bi tau( 53) = ( 0.7500690 0.2530610 0.7500690 )<br> 54 Bi tau( 54) = ( 0.4998022 0.0027942 0.4998023 )<br> 55 O tau( 55) = ( 0.7792248 0.4837675 0.5581385 )<br> 56 O tau( 56) = ( 0.9807754 0.0611308 0.7792249 )<br> 57 O tau( 57) = ( 0.5581388 0.2822168 0.9807755 )<br> 58 O tau( 58) = ( 0.8060552 0.2346759 0.5301331 )<br> 59 O tau( 59) = ( 0.7316840 0.0331252 0.8060550 )<br> 60 O tau( 60) = ( 0.5301332 0.3090471 0.7316839 )<br> 61 Fe tau( 61) = ( 0.8916236 0.8916237 0.3946157 )<br> 62 Fe tau( 62) = ( 0.6413569 0.6413569 0.1443488 )<br> 63 Bi tau( 63) = ( 0.7500689 0.7500690 0.2530610 )<br> 64 Bi tau( 64) = ( 0.4998023 0.4998022 0.0027942 )<br> 65 O tau( 65) = ( 0.7792248 0.9807755 0.0611307 )<br> 66 O tau( 66) = ( 0.9807755 0.5581388 0.2822168 )<br> 67 O tau( 67) = ( 0.5581385 0.7792248 0.4837676 )<br> 68 O tau( 68) = ( 0.8060550 0.7316840 0.0331252 )<br> 69 O tau( 69) = ( 0.7316839 0.5301332 0.3090470 )<br> 70 O tau( 70) = ( 0.5301331 0.8060551 0.2346759 )<br> 71 Fe tau( 71) = ( 0.8927988 0.8927988 0.8927988 )<br> 72 Fe tau( 72) = ( 0.6425320 0.6425320 0.6425320 )<br> 73 Bi tau( 73) = ( 0.7512441 0.7512441 0.7512441 )<br> 74 Bi tau( 74) = ( 0.5009774 0.5009774 0.5009774 )<br> 75 O tau( 75) = ( 0.7803999 0.9819507 0.5593138 )<br> 76 O tau( 76) = ( 0.9819507 0.5593139 0.7803999 )<br> 77 O tau( 77) = ( 0.5593139 0.7803999 0.9819507 )<br> 78 O tau( 78) = ( 0.8072301 0.7328592 0.5313083 )<br> 79 O tau( 79) = ( 0.7328592 0.5313083 0.8072301 )<br> 80 O tau( 80) = ( 0.5313083 0.8072301 0.7328591 )<br><br> number of k points= 184 gaussian smearing, width (Ry)= 0.0100<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 2) = ( 0.0253969 -0.0146629 0.0101280), wk = 0.0054348<br> k( 3) = ( 0.0507938 -0.0293258 0.0202560), wk = 0.0054348<br> k( 4) = ( 0.0761906 -0.0439887 0.0303840), wk = 0.0054348<br> k( 5) = ( 0.1015875 -0.0586516 0.0405120), wk = 0.0054348<br> k( 6) = ( 0.1269844 -0.0733145 0.0506400), wk = 0.0054348<br> k( 7) = ( 0.1523813 -0.0879774 0.0607680), wk = 0.0054348<br> k( 8) = ( 0.1777782 -0.1026403 0.0708959), wk = 0.0054348<br> k( 9) = ( 0.2031750 -0.1173032 0.0810239), wk = 0.0054348<br> k( 10) = ( 0.2285719 -0.1319661 0.0911519), wk = 0.0054348<br> k( 11) = ( 0.2539688 -0.1466290 0.1012799), wk = 0.0054348<br> k( 12) = ( 0.2793657 -0.1612918 0.1114079), wk = 0.0054348<br> k( 13) = ( 0.3047626 -0.1759547 0.1215359), wk = 0.0054348<br> k( 14) = ( 0.3301594 -0.1906176 0.1316639), wk = 0.0054348<br> k( 15) = ( 0.3555563 -0.2052805 0.1417919), wk = 0.0054348<br> k( 16) = ( 0.3809532 -0.2199434 0.1519199), wk = 0.0054348<br> k( 17) = ( 0.4063501 -0.2346063 0.1620479), wk = 0.0054348<br> k( 18) = ( 0.4317470 -0.2492692 0.1721759), wk = 0.0054348<br> k( 19) = ( 0.4571438 -0.2639321 0.1823039), wk = 0.0054348<br> k( 20) = ( 0.4825407 -0.2785950 0.1924318), wk = 0.0054348<br> k( 21) = ( 0.5079376 -0.2932579 0.2025598), wk = 0.0054348<br> k( 22) = ( 0.5204421 -0.2715994 0.2025598), wk = 0.0054348<br> k( 23) = ( 0.5329467 -0.2499409 0.2025598), wk = 0.0054348<br> k( 24) = ( 0.5454513 -0.2282823 0.2025598), wk = 0.0054348<br> k( 25) = ( 0.5579558 -0.2066238 0.2025598), wk = 0.0054348<br> k( 26) = ( 0.5704604 -0.1849653 0.2025598), wk = 0.0054348<br> k( 27) = ( 0.5829649 -0.1633067 0.2025598), wk = 0.0054348<br> k( 28) = ( 0.5954695 -0.1416482 0.2025598), wk = 0.0054348<br> k( 29) = ( 0.6079740 -0.1199897 0.2025598), wk = 0.0054348<br> k( 30) = ( 0.6204786 -0.0983312 0.2025598), wk = 0.0054348<br> k( 31) = ( 0.6329832 -0.0766726 0.2025598), wk = 0.0054348<br> k( 32) = ( 0.6454877 -0.0550141 0.2025598), wk = 0.0054348<br> k( 33) = ( 0.6579923 -0.0333556 0.2025598), wk = 0.0054348<br> k( 34) = ( 0.6704968 -0.0116970 0.2025598), wk = 0.0054348<br> k( 35) = ( 0.6830014 0.0099615 0.2025598), wk = 0.0054348<br> k( 36) = ( 0.6955059 0.0316200 0.2025598), wk = 0.0054348<br> k( 37) = ( 0.7080105 0.0532785 0.2025598), wk = 0.0054348<br> k( 38) = ( 0.7205151 0.0749371 0.2025598), wk = 0.0054348<br> k( 39) = ( 0.7330196 0.0965956 0.2025598), wk = 0.0054348<br> k( 40) = ( 0.7455242 0.1182541 0.2025598), wk = 0.0054348<br> k( 41) = ( 0.7580287 0.1399126 0.2025598), wk = 0.0054348<br> k( 42) = ( 0.5156929 0.0000000 0.6076795), wk = 0.0054348<br> k( 43) = ( 0.4899083 0.0000000 0.6076795), wk = 0.0054348<br> k( 44) = ( 0.4641236 0.0000000 0.6076795), wk = 0.0054348<br> k( 45) = ( 0.4383390 0.0000000 0.6076795), wk = 0.0054348<br> k( 46) = ( 0.4125543 0.0000000 0.6076795), wk = 0.0054348<br> k( 47) = ( 0.3867697 0.0000000 0.6076795), wk = 0.0054348<br> k( 48) = ( 0.3609850 0.0000000 0.6076795), wk = 0.0054348<br> k( 49) = ( 0.3352004 0.0000000 0.6076795), wk = 0.0054348<br> k( 50) = ( 0.3094158 0.0000000 0.6076795), wk = 0.0054348<br> k( 51) = ( 0.2836311 0.0000000 0.6076795), wk = 0.0054348<br> k( 52) = ( 0.2578465 0.0000000 0.6076795), wk = 0.0054348<br> k( 53) = ( 0.2320618 0.0000000 0.6076795), wk = 0.0054348<br> k( 54) = ( 0.2062772 0.0000000 0.6076795), wk = 0.0054348<br> k( 55) = ( 0.1804925 0.0000000 0.6076795), wk = 0.0054348<br> k( 56) = ( 0.1547079 0.0000000 0.6076795), wk = 0.0054348<br> k( 57) = ( 0.1289232 0.0000000 0.6076795), wk = 0.0054348<br> k( 58) = ( 0.1031386 0.0000000 0.6076795), wk = 0.0054348<br> k( 59) = ( 0.0773539 0.0000000 0.6076795), wk = 0.0054348<br> k( 60) = ( 0.0515693 0.0000000 0.6076795), wk = 0.0054348<br> k( 61) = ( 0.0257846 0.0000000 0.6076795), wk = 0.0054348<br> k( 62) = ( 0.0000000 0.0000000 0.6076795), wk = 0.0054348<br> k( 63) = ( 0.0000000 0.0000000 0.5772955), wk = 0.0054348<br> k( 64) = ( 0.0000000 0.0000000 0.5469116), wk = 0.0054348<br> k( 65) = ( 0.0000000 0.0000000 0.5165276), wk = 0.0054348<br> k( 66) = ( 0.0000000 0.0000000 0.4861436), wk = 0.0054348<br> k( 67) = ( 0.0000000 0.0000000 0.4557596), wk = 0.0054348<br> k( 68) = ( 0.0000000 0.0000000 0.4253757), wk = 0.0054348<br> k( 69) = ( 0.0000000 0.0000000 0.3949917), wk = 0.0054348<br> k( 70) = ( 0.0000000 0.0000000 0.3646077), wk = 0.0054348<br> k( 71) = ( 0.0000000 0.0000000 0.3342237), wk = 0.0054348<br> k( 72) = ( 0.0000000 0.0000000 0.3038398), wk = 0.0054348<br> k( 73) = ( 0.0000000 0.0000000 0.2734558), wk = 0.0054348<br> k( 74) = ( 0.0000000 0.0000000 0.2430718), wk = 0.0054348<br> k( 75) = ( 0.0000000 0.0000000 0.2126878), wk = 0.0054348<br> k( 76) = ( 0.0000000 0.0000000 0.1823039), wk = 0.0054348<br> k( 77) = ( 0.0000000 0.0000000 0.1519199), wk = 0.0054348<br> k( 78) = ( 0.0000000 0.0000000 0.1215359), wk = 0.0054348<br> k( 79) = ( 0.0000000 0.0000000 0.0911519), wk = 0.0054348<br> k( 80) = ( 0.0000000 0.0000000 0.0607680), wk = 0.0054348<br> k( 81) = ( 0.0000000 0.0000000 0.0303840), wk = 0.0054348<br> k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 83) = ( 0.0379014 -0.0000000 0.0000000), wk = 0.0054348<br> k( 84) = ( 0.0758029 -0.0000000 0.0000000), wk = 0.0054348<br> k( 85) = ( 0.1137043 -0.0000000 0.0000000), wk = 0.0054348<br> k( 86) = ( 0.1516057 -0.0000000 0.0000000), wk = 0.0054348<br> k( 87) = ( 0.1895072 -0.0000000 0.0000000), wk = 0.0054348<br> k( 88) = ( 0.2274086 -0.0000000 0.0000000), wk = 0.0054348<br> k( 89) = ( 0.2653101 -0.0000000 0.0000000), wk = 0.0054348<br> k( 90) = ( 0.3032115 -0.0000000 0.0000000), wk = 0.0054348<br> k( 91) = ( 0.3411129 -0.0000000 0.0000000), wk = 0.0054348<br> k( 92) = ( 0.3790144 -0.0000000 0.0000000), wk = 0.0054348<br> k( 93) = ( 0.4169158 -0.0000000 0.0000000), wk = 0.0054348<br> k( 94) = ( 0.4548172 -0.0000000 0.0000000), wk = 0.0054348<br> k( 95) = ( 0.4927187 -0.0000000 0.0000000), wk = 0.0054348<br> k( 96) = ( 0.5306201 -0.0000000 0.0000000), wk = 0.0054348<br> k( 97) = ( 0.5685215 -0.0000000 0.0000000), wk = 0.0054348<br> k( 98) = ( 0.6064230 -0.0000000 0.0000000), wk = 0.0054348<br> k( 99) = ( 0.6443244 -0.0000000 0.0000000), wk = 0.0054348<br> k( 100) = ( 0.6822259 -0.0000000 0.0000000), wk = 0.0054348<br> k( 101) = ( 0.7201273 -0.0000000 0.0000000), wk = 0.0054348<br> k( 102) = ( 0.7580287 -0.0000000 0.0000000), wk = 0.0054348<br> k( 103) = ( 0.6368608 0.0699563 0.4051197), wk = 0.0054348<br> k( 104) = ( 0.6304147 0.0811214 0.4051197), wk = 0.0054348<br> k( 105) = ( 0.6239685 0.0922865 0.4051197), wk = 0.0054348<br> k( 106) = ( 0.6175223 0.1034516 0.4051197), wk = 0.0054348<br> k( 107) = ( 0.6110762 0.1146166 0.4051197), wk = 0.0054348<br> k( 108) = ( 0.6046300 0.1257817 0.4051197), wk = 0.0054348<br> k( 109) = ( 0.5981839 0.1369468 0.4051197), wk = 0.0054348<br> k( 110) = ( 0.5917377 0.1481119 0.4051197), wk = 0.0054348<br> k( 111) = ( 0.5852915 0.1592770 0.4051197), wk = 0.0054348<br> k( 112) = ( 0.5788454 0.1704420 0.4051197), wk = 0.0054348<br> k( 113) = ( 0.5723992 0.1816071 0.4051197), wk = 0.0054348<br> k( 114) = ( 0.5659530 0.1927722 0.4051197), wk = 0.0054348<br> k( 115) = ( 0.5595069 0.2039373 0.4051197), wk = 0.0054348<br> k( 116) = ( 0.5530607 0.2151024 0.4051197), wk = 0.0054348<br> k( 117) = ( 0.5466146 0.2262674 0.4051197), wk = 0.0054348<br> k( 118) = ( 0.5401684 0.2374325 0.4051197), wk = 0.0054348<br> k( 119) = ( 0.5337222 0.2485976 0.4051197), wk = 0.0054348<br> k( 120) = ( 0.5272761 0.2597627 0.4051197), wk = 0.0054348<br> k( 121) = ( 0.5208299 0.2709277 0.4051197), wk = 0.0054348<br> k( 122) = ( 0.5143838 0.2820928 0.4051197), wk = 0.0054348<br> k( 123) = ( 0.5079376 0.2932579 0.4051197), wk = 0.0054348<br> k( 124) = ( 0.5018792 0.2897601 0.4152477), wk = 0.0054348<br> k( 125) = ( 0.4958208 0.2862623 0.4253757), wk = 0.0054348<br> k( 126) = ( 0.4897624 0.2827645 0.4355037), wk = 0.0054348<br> k( 127) = ( 0.4837040 0.2792666 0.4456316), wk = 0.0054348<br> k( 128) = ( 0.4776456 0.2757688 0.4557596), wk = 0.0054348<br> k( 129) = ( 0.4715872 0.2722710 0.4658876), wk = 0.0054348<br> k( 130) = ( 0.4655288 0.2687732 0.4760156), wk = 0.0054348<br> k( 131) = ( 0.4594704 0.2652754 0.4861436), wk = 0.0054348<br> k( 132) = ( 0.4534120 0.2617776 0.4962716), wk = 0.0054348<br> k( 133) = ( 0.4473536 0.2582797 0.5063996), wk = 0.0054348<br> k( 134) = ( 0.4412952 0.2547819 0.5165276), wk = 0.0054348<br> k( 135) = ( 0.4352369 0.2512841 0.5266556), wk = 0.0054348<br> k( 136) = ( 0.4291785 0.2477863 0.5367836), wk = 0.0054348<br> k( 137) = ( 0.4231201 0.2442885 0.5469116), wk = 0.0054348<br> k( 138) = ( 0.4170617 0.2407907 0.5570396), wk = 0.0054348<br> k( 139) = ( 0.4110033 0.2372928 0.5671676), wk = 0.0054348<br> k( 140) = ( 0.4049449 0.2337950 0.5772955), wk = 0.0054348<br> k( 141) = ( 0.3988865 0.2302972 0.5874235), wk = 0.0054348<br> k( 142) = ( 0.3928281 0.2267994 0.5975515), wk = 0.0054348<br> k( 143) = ( 0.3867697 0.2233016 0.6076795), wk = 0.0054348<br> k( 144) = ( 0.3674312 0.2121365 0.6076795), wk = 0.0054348<br> k( 145) = ( 0.3480927 0.2009714 0.6076795), wk = 0.0054348<br> k( 146) = ( 0.3287542 0.1898063 0.6076795), wk = 0.0054348<br> k( 147) = ( 0.3094158 0.1786413 0.6076795), wk = 0.0054348<br> k( 148) = ( 0.2900773 0.1674762 0.6076795), wk = 0.0054348<br> k( 149) = ( 0.2707388 0.1563111 0.6076795), wk = 0.0054348<br> k( 150) = ( 0.2514003 0.1451460 0.6076795), wk = 0.0054348<br> k( 151) = ( 0.2320618 0.1339810 0.6076795), wk = 0.0054348<br> k( 152) = ( 0.2127233 0.1228159 0.6076795), wk = 0.0054348<br> k( 153) = ( 0.1933848 0.1116508 0.6076795), wk = 0.0054348<br> k( 154) = ( 0.1740464 0.1004857 0.6076795), wk = 0.0054348<br> k( 155) = ( 0.1547079 0.0893206 0.6076795), wk = 0.0054348<br> k( 156) = ( 0.1353694 0.0781556 0.6076795), wk = 0.0054348<br> k( 157) = ( 0.1160309 0.0669905 0.6076795), wk = 0.0054348<br> k( 158) = ( 0.0966924 0.0558254 0.6076795), wk = 0.0054348<br> k( 159) = ( 0.0773539 0.0446603 0.6076795), wk = 0.0054348<br> k( 160) = ( 0.0580155 0.0334952 0.6076795), wk = 0.0054348<br> k( 161) = ( 0.0386770 0.0223302 0.6076795), wk = 0.0054348<br> k( 162) = ( 0.0193385 0.0111651 0.6076795), wk = 0.0054348<br> k( 163) = ( 0.0000000 0.0000000 0.6076795), wk = 0.0054348<br> k( 164) = ( 0.5079376 -0.2932579 0.2025598), wk = 0.0054348<br> k( 165) = ( 0.5018792 -0.2897601 0.2228158), wk = 0.0054348<br> k( 166) = ( 0.4958208 -0.2862623 0.2430718), wk = 0.0054348<br> k( 167) = ( 0.4897624 -0.2827645 0.2633278), wk = 0.0054348<br> k( 168) = ( 0.4837040 -0.2792666 0.2835838), wk = 0.0054348<br> k( 169) = ( 0.4776456 -0.2757688 0.3038398), wk = 0.0054348<br> k( 170) = ( 0.4715872 -0.2722710 0.3240957), wk = 0.0054348<br> k( 171) = ( 0.4655288 -0.2687732 0.3443517), wk = 0.0054348<br> k( 172) = ( 0.4594704 -0.2652754 0.3646077), wk = 0.0054348<br> k( 173) = ( 0.4534120 -0.2617776 0.3848637), wk = 0.0054348<br> k( 174) = ( 0.4473536 -0.2582797 0.4051197), wk = 0.0054348<br> k( 175) = ( 0.4412952 -0.2547819 0.4253757), wk = 0.0054348<br> k( 176) = ( 0.4352369 -0.2512841 0.4456316), wk = 0.0054348<br> k( 177) = ( 0.4291785 -0.2477863 0.4658876), wk = 0.0054348<br> k( 178) = ( 0.4231201 -0.2442885 0.4861436), wk = 0.0054348<br> k( 179) = ( 0.4170617 -0.2407907 0.5063996), wk = 0.0054348<br> k( 180) = ( 0.4110033 -0.2372928 0.5266556), wk = 0.0054348<br> k( 181) = ( 0.4049449 -0.2337950 0.5469116), wk = 0.0054348<br> k( 182) = ( 0.3988865 -0.2302972 0.5671676), wk = 0.0054348<br> k( 183) = ( 0.3928281 -0.2267994 0.5874235), wk = 0.0054348<br> k( 184) = ( 0.3867697 -0.2233016 0.6076795), wk = 0.0054348<br><br> cryst. coord.<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 2) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0054348<br> k( 3) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0054348<br> k( 4) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0054348<br> k( 5) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 6) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0054348<br> k( 7) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0054348<br> k( 8) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0054348<br> k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 10) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0054348<br> k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0054348<br> k( 12) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0054348<br> k( 13) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 14) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0054348<br> k( 15) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0054348<br> k( 16) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0054348<br> k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 18) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0054348<br> k( 19) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0054348<br> k( 20) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0054348<br> k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 22) = ( 0.5000000 0.0123091 -0.0123091), wk = 0.0054348<br> k( 23) = ( 0.5000000 0.0246183 -0.0246183), wk = 0.0054348<br> k( 24) = ( 0.5000000 0.0369274 -0.0369274), wk = 0.0054348<br> k( 25) = ( 0.5000000 0.0492366 -0.0492366), wk = 0.0054348<br> k( 26) = ( 0.5000000 0.0615457 -0.0615457), wk = 0.0054348<br> k( 27) = ( 0.5000000 0.0738549 -0.0738549), wk = 0.0054348<br> k( 28) = ( 0.5000000 0.0861640 -0.0861640), wk = 0.0054348<br> k( 29) = ( 0.5000000 0.0984732 -0.0984732), wk = 0.0054348<br> k( 30) = ( 0.5000000 0.1107823 -0.1107823), wk = 0.0054348<br> k( 31) = ( 0.5000000 0.1230915 -0.1230915), wk = 0.0054348<br> k( 32) = ( 0.5000000 0.1354006 -0.1354006), wk = 0.0054348<br> k( 33) = ( 0.5000000 0.1477098 -0.1477098), wk = 0.0054348<br> k( 34) = ( 0.5000000 0.1600189 -0.1600189), wk = 0.0054348<br> k( 35) = ( 0.5000000 0.1723281 -0.1723281), wk = 0.0054348<br> k( 36) = ( 0.5000000 0.1846372 -0.1846372), wk = 0.0054348<br> k( 37) = ( 0.5000000 0.1969463 -0.1969463), wk = 0.0054348<br> k( 38) = ( 0.5000000 0.2092555 -0.2092555), wk = 0.0054348<br> k( 39) = ( 0.5000000 0.2215646 -0.2215646), wk = 0.0054348<br> k( 40) = ( 0.5000000 0.2338738 -0.2338738), wk = 0.0054348<br> k( 41) = ( 0.5000000 0.2461829 -0.2461829), wk = 0.0054348<br> k( 42) = ( 0.7538171 0.5000000 0.2461829), wk = 0.0054348<br> k( 43) = ( 0.7411262 0.5000000 0.2588738), wk = 0.0054348<br> k( 44) = ( 0.7284354 0.5000000 0.2715646), wk = 0.0054348<br> k( 45) = ( 0.7157445 0.5000000 0.2842555), wk = 0.0054348<br> k( 46) = ( 0.7030537 0.5000000 0.2969463), wk = 0.0054348<br> k( 47) = ( 0.6903628 0.5000000 0.3096372), wk = 0.0054348<br> k( 48) = ( 0.6776719 0.5000000 0.3223281), wk = 0.0054348<br> k( 49) = ( 0.6649811 0.5000000 0.3350189), wk = 0.0054348<br> k( 50) = ( 0.6522902 0.5000000 0.3477098), wk = 0.0054348<br> k( 51) = ( 0.6395994 0.5000000 0.3604006), wk = 0.0054348<br> k( 52) = ( 0.6269085 0.5000000 0.3730915), wk = 0.0054348<br> k( 53) = ( 0.6142177 0.5000000 0.3857823), wk = 0.0054348<br> k( 54) = ( 0.6015268 0.5000000 0.3984732), wk = 0.0054348<br> k( 55) = ( 0.5888360 0.5000000 0.4111640), wk = 0.0054348<br> k( 56) = ( 0.5761451 0.5000000 0.4238549), wk = 0.0054348<br> k( 57) = ( 0.5634543 0.5000000 0.4365457), wk = 0.0054348<br> k( 58) = ( 0.5507634 0.5000000 0.4492366), wk = 0.0054348<br> k( 59) = ( 0.5380726 0.5000000 0.4619274), wk = 0.0054348<br> k( 60) = ( 0.5253817 0.5000000 0.4746183), wk = 0.0054348<br> k( 61) = ( 0.5126909 0.5000000 0.4873091), wk = 0.0054348<br> k( 62) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0054348<br> k( 63) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0054348<br> k( 64) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0054348<br> k( 65) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0054348<br> k( 66) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0054348<br> k( 67) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0054348<br> k( 68) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0054348<br> k( 69) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0054348<br> k( 70) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0054348<br> k( 71) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0054348<br> k( 72) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0054348<br> k( 73) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0054348<br> k( 74) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0054348<br> k( 75) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0054348<br> k( 76) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0054348<br> k( 77) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0054348<br> k( 78) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0054348<br> k( 79) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0054348<br> k( 80) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0054348<br> k( 81) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0054348<br> k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 83) = ( 0.0186546 -0.0000000 -0.0186546), wk = 0.0054348<br> k( 84) = ( 0.0373091 -0.0000000 -0.0373091), wk = 0.0054348<br> k( 85) = ( 0.0559637 -0.0000000 -0.0559637), wk = 0.0054348<br> k( 86) = ( 0.0746183 -0.0000000 -0.0746183), wk = 0.0054348<br> k( 87) = ( 0.0932729 -0.0000000 -0.0932729), wk = 0.0054348<br> k( 88) = ( 0.1119274 -0.0000000 -0.1119274), wk = 0.0054348<br> k( 89) = ( 0.1305820 -0.0000000 -0.1305820), wk = 0.0054348<br> k( 90) = ( 0.1492366 -0.0000000 -0.1492366), wk = 0.0054348<br> k( 91) = ( 0.1678912 -0.0000000 -0.1678912), wk = 0.0054348<br> k( 92) = ( 0.1865457 -0.0000000 -0.1865457), wk = 0.0054348<br> k( 93) = ( 0.2052003 -0.0000000 -0.2052003), wk = 0.0054348<br> k( 94) = ( 0.2238549 -0.0000000 -0.2238549), wk = 0.0054348<br> k( 95) = ( 0.2425095 -0.0000000 -0.2425095), wk = 0.0054348<br> k( 96) = ( 0.2611640 -0.0000000 -0.2611640), wk = 0.0054348<br> k( 97) = ( 0.2798186 -0.0000000 -0.2798186), wk = 0.0054348<br> k( 98) = ( 0.2984732 -0.0000000 -0.2984732), wk = 0.0054348<br> k( 99) = ( 0.3171277 -0.0000000 -0.3171277), wk = 0.0054348<br> k( 100) = ( 0.3357823 -0.0000000 -0.3357823), wk = 0.0054348<br> k( 101) = ( 0.3544369 -0.0000000 -0.3544369), wk = 0.0054348<br> k( 102) = ( 0.3730915 -0.0000000 -0.3730915), wk = 0.0054348<br> k( 103) = ( 0.6269085 0.3730915 -0.0000000), wk = 0.0054348<br> k( 104) = ( 0.6205631 0.3794369 -0.0000000), wk = 0.0054348<br> k( 105) = ( 0.6142177 0.3857823 -0.0000000), wk = 0.0054348<br> k( 106) = ( 0.6078723 0.3921277 -0.0000000), wk = 0.0054348<br> k( 107) = ( 0.6015268 0.3984732 -0.0000000), wk = 0.0054348<br> k( 108) = ( 0.5951814 0.4048186 -0.0000000), wk = 0.0054348<br> k( 109) = ( 0.5888360 0.4111640 -0.0000000), wk = 0.0054348<br> k( 110) = ( 0.5824905 0.4175095 -0.0000000), wk = 0.0054348<br> k( 111) = ( 0.5761451 0.4238549 -0.0000000), wk = 0.0054348<br> k( 112) = ( 0.5697997 0.4302003 -0.0000000), wk = 0.0054348<br> k( 113) = ( 0.5634543 0.4365457 -0.0000000), wk = 0.0054348<br> k( 114) = ( 0.5571088 0.4428912 -0.0000000), wk = 0.0054348<br> k( 115) = ( 0.5507634 0.4492366 -0.0000000), wk = 0.0054348<br> k( 116) = ( 0.5444180 0.4555820 -0.0000000), wk = 0.0054348<br> k( 117) = ( 0.5380726 0.4619274 -0.0000000), wk = 0.0054348<br> k( 118) = ( 0.5317271 0.4682729 -0.0000000), wk = 0.0054348<br> k( 119) = ( 0.5253817 0.4746183 -0.0000000), wk = 0.0054348<br> k( 120) = ( 0.5190363 0.4809637 -0.0000000), wk = 0.0054348<br> k( 121) = ( 0.5126909 0.4873091 -0.0000000), wk = 0.0054348<br> k( 122) = ( 0.5063454 0.4936546 -0.0000000), wk = 0.0054348<br> k( 123) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0054348<br> k( 124) = ( 0.5063454 0.5063454 0.0123091), wk = 0.0054348<br> k( 125) = ( 0.5126909 0.5126909 0.0246183), wk = 0.0054348<br> k( 126) = ( 0.5190363 0.5190363 0.0369274), wk = 0.0054348<br> k( 127) = ( 0.5253817 0.5253817 0.0492366), wk = 0.0054348<br> k( 128) = ( 0.5317271 0.5317271 0.0615457), wk = 0.0054348<br> k( 129) = ( 0.5380726 0.5380726 0.0738549), wk = 0.0054348<br> k( 130) = ( 0.5444180 0.5444180 0.0861640), wk = 0.0054348<br> k( 131) = ( 0.5507634 0.5507634 0.0984732), wk = 0.0054348<br> k( 132) = ( 0.5571088 0.5571088 0.1107823), wk = 0.0054348<br> k( 133) = ( 0.5634543 0.5634543 0.1230915), wk = 0.0054348<br> k( 134) = ( 0.5697997 0.5697997 0.1354006), wk = 0.0054348<br> k( 135) = ( 0.5761451 0.5761451 0.1477098), wk = 0.0054348<br> k( 136) = ( 0.5824905 0.5824905 0.1600189), wk = 0.0054348<br> k( 137) = ( 0.5888360 0.5888360 0.1723281), wk = 0.0054348<br> k( 138) = ( 0.5951814 0.5951814 0.1846372), wk = 0.0054348<br> k( 139) = ( 0.6015268 0.6015268 0.1969463), wk = 0.0054348<br> k( 140) = ( 0.6078723 0.6078723 0.2092555), wk = 0.0054348<br> k( 141) = ( 0.6142177 0.6142177 0.2215646), wk = 0.0054348<br> k( 142) = ( 0.6205631 0.6205631 0.2338738), wk = 0.0054348<br> k( 143) = ( 0.6269085 0.6269085 0.2461829), wk = 0.0054348<br> k( 144) = ( 0.6205631 0.6205631 0.2588738), wk = 0.0054348<br> k( 145) = ( 0.6142177 0.6142177 0.2715646), wk = 0.0054348<br> k( 146) = ( 0.6078723 0.6078723 0.2842555), wk = 0.0054348<br> k( 147) = ( 0.6015268 0.6015268 0.2969463), wk = 0.0054348<br> k( 148) = ( 0.5951814 0.5951814 0.3096372), wk = 0.0054348<br> k( 149) = ( 0.5888360 0.5888360 0.3223281), wk = 0.0054348<br> k( 150) = ( 0.5824905 0.5824905 0.3350189), wk = 0.0054348<br> k( 151) = ( 0.5761451 0.5761451 0.3477098), wk = 0.0054348<br> k( 152) = ( 0.5697997 0.5697997 0.3604006), wk = 0.0054348<br> k( 153) = ( 0.5634543 0.5634543 0.3730915), wk = 0.0054348<br> k( 154) = ( 0.5571088 0.5571088 0.3857823), wk = 0.0054348<br> k( 155) = ( 0.5507634 0.5507634 0.3984732), wk = 0.0054348<br> k( 156) = ( 0.5444180 0.5444180 0.4111640), wk = 0.0054348<br> k( 157) = ( 0.5380726 0.5380726 0.4238549), wk = 0.0054348<br> k( 158) = ( 0.5317271 0.5317271 0.4365457), wk = 0.0054348<br> k( 159) = ( 0.5253817 0.5253817 0.4492366), wk = 0.0054348<br> k( 160) = ( 0.5190363 0.5190363 0.4619274), wk = 0.0054348<br> k( 161) = ( 0.5126909 0.5126909 0.4746183), wk = 0.0054348<br> k( 162) = ( 0.5063454 0.5063454 0.4873091), wk = 0.0054348<br> k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0054348<br> k( 164) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0054348<br> k( 165) = ( 0.5126909 0.0186546 0.0186546), wk = 0.0054348<br> k( 166) = ( 0.5253817 0.0373091 0.0373091), wk = 0.0054348<br> k( 167) = ( 0.5380726 0.0559637 0.0559637), wk = 0.0054348<br> k( 168) = ( 0.5507634 0.0746183 0.0746183), wk = 0.0054348<br> k( 169) = ( 0.5634543 0.0932729 0.0932729), wk = 0.0054348<br> k( 170) = ( 0.5761451 0.1119274 0.1119274), wk = 0.0054348<br> k( 171) = ( 0.5888360 0.1305820 0.1305820), wk = 0.0054348<br> k( 172) = ( 0.6015268 0.1492366 0.1492366), wk = 0.0054348<br> k( 173) = ( 0.6142177 0.1678912 0.1678912), wk = 0.0054348<br> k( 174) = ( 0.6269085 0.1865457 0.1865457), wk = 0.0054348<br> k( 175) = ( 0.6395994 0.2052003 0.2052003), wk = 0.0054348<br> k( 176) = ( 0.6522902 0.2238549 0.2238549), wk = 0.0054348<br> k( 177) = ( 0.6649811 0.2425095 0.2425095), wk = 0.0054348<br> k( 178) = ( 0.6776719 0.2611640 0.2611640), wk = 0.0054348<br> k( 179) = ( 0.6903628 0.2798186 0.2798186), wk = 0.0054348<br> k( 180) = ( 0.7030537 0.2984732 0.2984732), wk = 0.0054348<br> k( 181) = ( 0.7157445 0.3171277 0.3171277), wk = 0.0054348<br> k( 182) = ( 0.7284354 0.3357823 0.3357823), wk = 0.0054348<br> k( 183) = ( 0.7411262 0.3544369 0.3544369), wk = 0.0054348<br> k( 184) = ( 0.7538171 0.3730915 0.3730915), wk = 0.0054348<br><br> Dense grid: 1935833 G-vectors FFT dimensions: ( 180, 180, 180)<br><br> Smooth grid: 1385067 G-vectors FFT dimensions: ( 160, 160, 160)<br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span>/* the calculation stops at this point (system usage by the program in terms of RAM and cpu usage goes to nearly 0 after this) and the output file does not change even after a week of letting it run*/<br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span>Any suggestions of what I am missing or doing wrong surely helps. Thanks in advance.</span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span><br></span></span></div><div><span class="gmail-gI"><span>Srihari</span></span></div><div><span class="gmail-gI"><span>Research scholar</span></span></div><div><span class="gmail-gI"><span>Department of Physics</span></span></div><div><span class="gmail-gI"><span>Manipal Institute of Technology</span></span></div><div><span class="gmail-gI"><span>India<br></span></span>
</div></div>