<div dir="ltr">Hi Abdul,<div><br></div><div>what are your initial projections? Those spreads are huge. How are you sure you created meaningful projections to begin with? The error could also be from memory limitations but wannier usually does not take much.</div><div><br></div><div>- check if the unit cell is OK (looks odd, but that doesn't mean it is wrong)</div><div>- check if initial projections are OK (i.e. if they sit on atomic sites or not etc)</div><div><br></div><div>Best luck!</div><div><br></div><div>Chris </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 17, 2018 at 8:15 AM, Abdul Jalil <span dir="ltr"><<a href="mailto:abdul@mail.ustc.edu.cn" target="_blank">abdul@mail.ustc.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="m_-6111055843218162565ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0"><div><div class="h5">Dear Users<br><div>I have installed wannier90 successfully and even test number of examples but,while running a test job of Bi2Se3 I got this error,</div><div><br></div></div></div><div><div><div class="h5"><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image       PC        Routine      Line    Source       </div><div>wannier90.x    00000000005A102D Unknown        Unknown Unknown</div><div>wannier90.x    000000000059EEC7 Unknown        Unknown Unknown</div><div>wannier90.x    0000000000549A04 Unknown        Unknown Unknown</div><div>wannier90.x    0000000000549816 Unknown        Unknown Unknown</div><div>wannier90.x    00000000004F8A86 Unknown        Unknown Unknown</div><div>wannier90.x    00000000004FC460 Unknown        Unknown Unknown</div><div>Unknown      000000365200F710 Unknown        Unknown Unknown</div><div>wannier90.x    000000000048DF9F Unknown        Unknown Unknown</div><div>wannier90.x    0000000000479BB9 Unknown        Unknown Unknown</div><div>wannier90.x    0000000000405032 Unknown        Unknown Unknown</div><div>wannier90.x    000000000040461E Unknown        Unknown Unknown</div><div>libc.so.6     000000365181ED1D Unknown        Unknown Unknown</div><div>wannier90.x    0000000000404529 Unknown        Unknown Unknown</div><div><br></div><div><b><i><font color="#ff6600">wannier90.win:</font></i></b></div><div><div> num_wann =  48 ! set to NBANDS by VASP</div><div><br></div><div>use_bloch_phases = T</div><div><br></div><div>spinors = .true.</div><div><br></div><div>begin unit_cell_cart</div><div>  -2.1002234  -3.6376634  -0.0001991</div><div>   2.0999262  -3.6374915  -0.0005593</div><div>  -0.0005015   2.4259721  10.1793649</div><div>end unit_cell_cart</div><div><br></div><div>begin atoms_cart</div><div>Bi    0.0002293  -1.2123312   7.0376325</div><div>Bi   -0.0010280  -3.6368516   3.1409740</div><div>Se   -0.0002508   1.2129861   5.0896825</div><div>Se   -0.0009471  -1.2117297   1.5644438</div><div>Se    0.0001484  -3.6374531   8.6141627</div><div>end atoms_cart</div><div><br></div><div>mp_grid =   8  13   7</div><div><br></div><div>begin kpoints</div><div>   0.000000000000   0.000000000000   0.000000000000</div><div>   0.125000000000   0.000000000000   0.000000000000</div><div>   0.250000000000   0.000000000000   0.000000000000</div></div><div><br></div><br></div></div><b><font color="#ff0000">wannier90.wout:</font></b></div><div><font color="#ff0000"><b><br></b></font></div><div><font color="#ff0000"><div><b> Writing checkpoint file wannier90.chk... done</b></div><div><b><br></b></div><div><b><br></b></div><div><b> *----------------------------<wbr>--- WANNIERISE ------------------------------<wbr>---*</b></div><div><b> +----------------------------<wbr>------------------------------<wbr>----------+<-- CONV</b></div><div><b> | Iter Delta Spread   RMS Gradient   Spread (Ang^2)   Time |<-- CONV</b></div><div><b> +----------------------------<wbr>------------------------------<wbr>----------+<-- CONV</b></div><div><b><br></b></div><div><b> -----------------------------<wbr>------------------------------<wbr>-------------------</b></div><div><b> Initial State</b></div><div><b> WF centre and spread  1 ( -0.187542, 0.278499, 0.605866 )  687.68502631</b></div><div><b> WF centre and spread  2 ( -0.295118, 0.076419, 0.269314 )  696.32138403</b></div><div><b> WF centre and spread  3 ( -0.045956, -0.053352, -0.791664 )  638.69542274</b></div><div><b> WF centre and spread  4 ( 0.150571, -0.050258, -0.353115 )  655.87937395</b></div><div><b> WF centre and spread  5 ( -0.686400, 0.076482, 0.237375 )  668.46264772</b></div><div><b> WF centre and spread  6 ( 0.367185, -0.085449, -0.606016 )  640.87418271</b></div><div><b> WF centre and spread  7 ( -0.308237, 0.264552, -1.098327 )  667.01829226</b></div><div><b> WF centre and spread  8 ( 0.078598, 0.181008, 0.440394 )  670.59921849</b></div><div><b> WF centre and spread  9 ( -0.457116, -0.102488, -0.537951 )  678.07849134</b></div><div><b> WF centre and spread  10 ( -0.483616, -0.047477, 0.949828 )  646.93829802</b></div><div><b> WF centre and spread  11 ( 0.216394, 0.376961, -0.066263 )  670.19956889</b></div><div><b> WF centre and spread  12 ( -0.221741, -0.017484, -1.271824 )  672.55839936</b></div><div><b> WF centre and spread  13 ( -0.157226, 0.006235, -0.565450 )  685.01033225</b></div><div><b> WF centre and spread  14 ( -0.268588, 0.263349, -0.452362 )  683.14853197</b></div><div><b> WF centre and spread  15 ( 0.411672, 0.004245, 0.922251 )  712.43094725</b></div><div><b> WF centre and spread  16 ( -0.282923, -0.118590, -0.507425 )  704.26030387</b></div><div><b> WF centre and spread  17 ( 0.249417, -0.229544, 0.338098 )  726.29525988</b></div><div><b> WF centre and spread  18 ( -0.058393, -0.000693, 0.767123 )  709.68229664</b></div><div><b> WF centre and spread  19 ( 0.448226, 0.096048, 1.275676 )  720.23239384</b></div><div><b> WF centre and spread  20 ( 0.168533, 0.164027, 0.087882 )  703.36941030</b></div><div><b> WF centre and spread  21 ( -0.120667, -0.161619, -0.391466 )  741.19333451</b></div><div><b> WF centre and spread  22 ( 0.041825, -0.092459, -0.117409 )  750.60900218</b></div><div><b> WF centre and spread  23 ( -0.199690, 0.373155, -0.682686 )  718.02542933</b></div><div><b> WF centre and spread  24 ( 0.562675, -0.209634, -0.548157 )  729.95078174</b></div><div><b> WF centre and spread  25 ( -0.466215, 0.364964, -0.040725 )  719.85185691</b></div><div><b> WF centre and spread  26 ( -0.294717, 0.131151, -0.697407 )  728.46624622</b></div><div><b> WF centre and spread  27 ( 0.246171, 0.447865, -0.233908 )  675.41359524</b></div><div><b> WF centre and spread  28 ( 0.375100, -0.323370, 0.025751 )  708.06303857</b></div><div><b> WF centre and spread  29 ( 0.202330, 0.029633, -0.000003 )  697.28672484</b></div><div><b> WF centre and spread  30 ( 0.388104, 0.226085, -0.144321 )  710.61392093</b></div><div><b> WF centre and spread  31 ( -0.599149, 0.165638, -1.400122 )  674.19116751</b></div><div><b> WF centre and spread  32 ( 0.414442, -0.635187, -1.088296 )  689.71497821</b></div><div><b> WF centre and spread  33 ( 0.776354, -0.047373, 0.297470 )  680.30472582</b></div><div><b> WF centre and spread  34 ( 0.107746, -0.003216, 0.777799 )  701.96650039</b></div><div><b> WF centre and spread  35 ( 0.364592, 0.325507, -0.675660 )  710.60011043</b></div><div><b> WF centre and spread  36 ( -0.820877, 0.190664, -0.422970 )  717.54902296</b></div><div><b> WF centre and spread  37 ( -0.057045, 0.074442, 0.412585 )  738.60899231</b></div><div><b> WF centre and spread  38 ( -0.652430, 0.321147, -0.345758 )  698.12669327</b></div><div><b> WF centre and spread  39 ( -0.111991, -0.114777, -0.329313 )  700.05284784</b></div><div><b> WF centre and spread  40 ( -0.146098, -0.298249, 0.177401 )  709.01879508</b></div><div><b> WF centre and spread  41 ( -0.701144, 0.133035, -0.079978 )  721.75395516</b></div><div><b> WF centre and spread  42 ( -0.040283, 0.141561, 0.315304 )  720.01075194</b></div><div><b> WF centre and spread  43 ( -0.187642, 0.212161, 0.619661 )  789.46241390</b></div><div><b> WF centre and spread  44 ( 0.487253, -0.334828, 0.056627 )  802.10220533</b></div><div><b> WF centre and spread  45 ( 0.602327, -0.156574, -0.171911 )  799.35759905</b></div><div><b> WF centre and spread  46 ( 0.228002, 0.000077, -1.079514 )  822.61783628</b></div><div><b> WF centre and spread  47 ( 0.050234, 0.004747, -0.291649 )  827.11932301</b></div><div><b> WF centre and spread  48 ( 0.369983, -0.432107, -0.209483 )  825.08605295</b></div><div><b> Sum of centres and spreads ( -0.543068, 1.414931, -6.624728 ) 34144.85768375</b></div><div><b><br></b></div><div><b>   0   0.341E+05   0.0000000000  34144.8576837476   11.55 <-- CONV</b></div><div><b>    O_D= 31009.8136612 O_OD=  2504.7212769 O_TOT= 34144.8576837 <-- SPRD</b></div><div style="font-weight:bold"><br></div></font></div><span class=""><div><font color="#ff0000"><b><br></b></font><span>--<br><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><a href="http://www.ustc.edu.cn" target="_blank"><font color="#333399" size="2"><span style="line-height:1.2">Best Regards<br></span><span style="line-height:1.2">Abdul Jalil<br></span><span style="line-height:1.2">PhD Student<br></span><span style="line-height:1.2">Department of Material Science & Engineering<br></span><span style="line-height:1.2">University of Science and Technology </span></font></a></blockquote><br></span></div><br><span>--<br><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><a href="http://www.ustc.edu.cn" target="_blank"><font color="#333399" size="2"><span style="line-height:1.2">Best Regards<br></span><span style="line-height:1.2">Abdul Jalil<br></span><span style="line-height:1.2">PhD Student<br></span><span style="line-height:1.2">Department of Material Science & Engineering<br></span><span style="line-height:1.2">University of Science and Technology </span></font></a></blockquote><br></span></span></blockquote><br>______________________________<wbr>_________________<br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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