<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">1) Did you use the P4/m cell it reduces to?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">2) Volume relaxation is silly for a nanotube. The only parameter that can be varied is the c-axis.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">3) As said before, changing the in1 file seemed to help for lapw1, but was the source of the lapw2 problem.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">4) Did you ever look at the structure? Almost certainly not, as you have put Ti on the outside so your chemical composition is not close to TiC!</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Wien2k frequently won't solve for unreasonable models. You need to think/work more on a reasonable model. Probably start by generating a (flat) single layer with the right chemical composition -- you need to work this out.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Feb 16, 2020 at 10:41 AM <a href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a> <<a href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:16px"><div dir="ltr"><div><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Dear Peter Blaha and Laurence Marks</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">thank you so much for your help.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(1) I structed my structure in this way: by using of lattice</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">parameter of Ti2C layer the diameter of nanotube was be determined. C</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">and Ti atoms were  located on their site by the polar coordinates. the</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">atoms located on coaxial cylinders.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">please consider that removing of the energy parameter was one of the</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">changes that i used  to</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">solve the problem.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(2) at first i got an lapw1 error</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Error in Parallel LAPW1</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">**  LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">**  check ERROR FILES!</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">'SELECT' - no energy limits found for atom  7  L= 0</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">'SELECT' - E-bottom  -2.20384  E-top -200.00000</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">then i changed RMT, L max=12, energy parameter (e.g -1.2 , -1.3, 1.2...)</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(one of these changes or all of them simultaneously) ,these changes</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">usually solved LAPW1 error,  even it got me an total energy e.g for</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">-10 volume reduction percentage but  after several scf  LAPW2 error appeared</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">'LAPW2' - semicore band-ranges too large, ghostbands ?</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">**  testerror: Error in Parallel LAPW2</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">or error in parallel lapw2</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">'l2main' - QTL-B.GT.15., Ghostbands, check scf files</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">lapw2.def failed</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">and frequently i changed case.in1 and RMTs and received lapw1 and lapw2 errors.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(3)I received the  lapw1 error at the first cycle. after the changes it was</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">solved (as mentioned in (1)).</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(4) it was  mpi-parallel.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(5) RKM =5.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(6) k point = 1*1*12</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(7) I wanted to optimize volume then c/a.</span><br clear="none" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">(8)  volume optimization for less reduction percentages e.g  -5, 0,</span></div><br></div></div></div>_______________________________________________<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>