Dear Wien2k users and developers,<br><br>I'm a new user and I've been struggling with this problem and find no way out for several days and I'm really in despair. I sincerely request for your help as my last hope, thanks a lot!
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The problem is that:<br>When I'm trying to do the optimization with the example TiO2 and try to optimize its atomic positions using min_lapw. Firstly I tried to follow the userguide in ch 10.3 exactly using w2web, and run scf first. As pointed in the userguide, the last force was a jump. Then I proceeded to mini positions, however, first of all, before every min_lapw round there is a warning saying:
<br><br><pre>WARNING: Step size reduced due to overlapping spheres -- check RMT<br><br>after several (around 10) rounds, PORT crashed:<br><br>>> (mini) PORT stopped -> exit<br> :WARNING you might have inconsistent Forces/Energies
<br><br>The last few lines on FGL002 inside *mini are (FGL001 is alway zero):<br><br>:FGL002: 2.ATOM -45.621114095 -45.621114095 0.000000000 t<br>:FGL002: 2.ATOM -45.586465863 -45.586465863
0.000000000 t<br>:FGL002: 2.ATOM -45.575859262 -45.575859262 0.000000000 t<br><br>Then I removed case.tmpM and modified case.inM as<br><br>NEW1 2.0 0.35 # PORT/NEWT; tolf, Initial Trust Radius
<br>0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess<br>1.0 1.0 0.0 1.0 #Atom 2 Generated by pairhess<br><br>Then rerun min_lapw using w2web<br><br>however, this time, in the first round, after 4 cycles I get it crashed with NN -Error:
<br><br>in cycle 4 ETEST: 0 CTEST: 0<br> LAPW0 END<br> LAPW1 END<br> LAPW2 END<br> CORE END<br> MIXER END<br>ec cc and fc_conv 1 1 1<br><br>> stop<br>NN - Error<br></pre>The version used: Wien2k_07, compiler ifort, mkl
9.1, in series mode<br><br>Could you please help me? Thank you very much!!! If any more information needed, please let me know, thanks!<br><br>-- <br>Thanks and Best Wishes.<br><br>Sincerely yours,<br>Bo Qiu<br><br><a href="http://web.ics.purdue.edu/%7Eqiub/" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">
http://web.ics.purdue.edu/~qiub/</a>