<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">A NaN means that something has gone wrong. While this may show up with the mixer, it probably occurs somewhere else. When I look at your struct file, the Mg and O atoms at the interface have low BVS, indicating that there will be a significant contraction along your z axis. You picked RMTs for the initial structure with the spheres almost touching or even touching -- they are smaller than setrmt recommends.</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">I strongly suspect that your calculation is failing because you have touching spheres.</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">The simplest thing to do is reduce the RMTs, for instance use "setrmt case -r 5". With the previous converged calculation you might be able to use "reduce_rmt_lapw -r 5 -sp". However, since your initial RMTs were too large this might not work. Make sure that you do not do this with densities where you have a NaN.</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">This may not resolve the problem. I am 99% certain you won't get anywhere with what you sent with your current RMTs</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"><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sun, Oct 28, 2018 at 8:36 AM Coriolan TIUSAN <<a href="mailto:coriolan.tiusan@phys.utcluj.ro">coriolan.tiusan@phys.utcluj.ro</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear wien2k users,<br>
<br>
I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: <br>
64GB, Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.<br>
<br>
The fortran compiler/math library are ifc and intel mkl library. For <br>
parallel execution I have MPI+SCALAPACK, FFTW.<br>
<br>
When calculating multilayered structures (e.g. V(3ML)/Fe(3ML)/MgO(3ML) <br>
in supercell slab model (attached structure file), after a certain <br>
number of iterations towards the convergence, I have a sudden stop, <br>
without any error (in error files) after the mixer.<br>
<br>
I have similar problems for similar heterostructures: Au/Fe/MgO, but <br>
only when trying to do geometrical optimization (force minimisation). <br>
The initial scf calculation for Au/Fe/MgO slab converged (runsp_lapw -cc <br>
0.001, -ec 0.0001 -p) without any errors. I guess that, this would <br>
demonstrate that the programs have been properly installed and functional?<br>
<br>
Coming back to the stop in scf for V/Fe/MgO, the following things can be <br>
remarked:<br>
<br>
1/ For the last iteration case.scf file containes NaN values for :DIS <br>
and :ENE,<br>
<br>
:DEN : DENSITY INTEGRAL = NaN (Ry)<br>
<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = NaN<br>
<br>
2/ The dayfile displays:<br>
<br>
LAPW0 END<br>
[1] Done mpirun -np 48 -machinefile <br>
.machine0 /home/tiusan/W2k/lapw0_mpi lapw0.def >> .time00<br>
LAPW1 END<br>
[1] + Done ( cd $PWD; $t $ttt; rm -f <br>
.lock_$lockfile[$p] ) >> .time1_$loop<br>
LAPW1 END<br>
[1] + Done ( cd $PWD; $t $ttt; rm -f <br>
.lock_$lockfile[$p] ) >> .time1_$loop<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
[1] Done ( cd $PWD; $t $ttt $vector_split; <br>
rm -f .lock_$lockfile[$p] ) >> .time2_$loop<br>
SUMPARA END<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
[1] Done ( cd $PWD; $t $ttt $vector_split; <br>
rm -f .lock_$lockfile[$p] ) >> .time2_$loop<br>
SUMPARA END<br>
CORE END<br>
CORE END<br>
MIXER END<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
(standard_in) 1: syntax error<br>
etest: Subscript out of range.<br>
<br>
3/ Following some remarks from the frum, I have added sleep 1 in the <br>
testconv script, without any success...<br>
<br>
Could someone help?<br>
<br>
With thanks in advance,<br>
<br>
Coriolan TIUSAN<br>
<br>
<br>
<br>
-- <br>
__________________________________________________________________<br>
| Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN |<br>
|--------------------------------------------------------------- |<br>
| |<br>
| Department of Physics and Chemistry |<br>
| Technical University of Cluj-Napoca |<br>
| |<br>
| Center of Superconductivity, Spintronics and Surface Science |<br>
| Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA |<br>
| |<br>
| Tel: +40-264-401-465 Fax: +40-264-592-055 |<br>
| Cell: +40-732-893-750 |<br>
| e-mail: <a href="mailto:coriolan.tiusan@phys.utcluj.ro" target="_blank">coriolan.tiusan@phys.utcluj.ro</a> |<br>
| web: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_&d=DwIDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=gK1X21ldrBrldjPvKy6UgGo_7lxghPbF8Yr2tJYqacU&s=tkRhrdmNBQuLJiyt8vPw_QlJD2SiWa8vcPMREiRgPh4&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_&d=DwIDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=gK1X21ldrBrldjPvKy6UgGo_7lxghPbF8Yr2tJYqacU&s=tkRhrdmNBQuLJiyt8vPw_QlJD2SiWa8vcPMREiRgPh4&e=</a> |<br>
|_______________________________________________________________ |<br>
| |<br>
| Senior Researcher |<br>
| National Center of Scientific Research - FRANCE |<br>
| e-mail: <a href="mailto:coriolan.tiusan@ijl.nancy-universite.fr" target="_blank">coriolan.tiusan@ijl.nancy-universite.fr</a> |<br>
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<br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>