<p>Apologies for the slow response. Try removing the first d LAPW, having two for the same level can lead to problems (i think). I may be wrong, check what is in case.output1_* (it is too late for me).</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On May 2, 2012 11:29 AM, "Florian Meirer" <<a href="mailto:fmeirer.wien2k.mlist@gmail.com">fmeirer.wien2k.mlist@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Thanks for the fast reply!<br>
As suggested I tested using LAPW instead of APW+lo first (changed all<br>
switches to 0 in case.in1_st) but it didn't work.<br>
I have LO terms for d-levels and tested changing to LAPW only for them<br>
(see below) - no success either...<br>
here is the content of my .in1_st file (lines 4-7 are the same for all<br>
10 inequivalent atoms - all Ge, one Sn):<br>
----------------------------------<br>
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
2 -1.83 0.002 CONT 0<br>
2 0.30 0.000 CONT 0<br>
0 0.30 0.000 CONT 1<br>
1 0.30 0.000 CONT 1<br>
...<br>
...<br>
K-VECTORS FROM UNIT:4 -9.0 2.5 898 emin/emax/nband #red<br>
----------------------------------<br>
What could be wrong with the struct file? Is there something I do<br>
fundamentally wrong ... should I try to reduce symmetry?<br>
Many thanks!<br>
<br>
2012/5/2 Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>>:<br>
> It could be that there is some error in your file. One test might be<br>
> to use LAPW instead of APW+lo and see if that runs (a single<br>
> iteration). If it does then your structure is OK. Please check the UG<br>
> if you are unclear what to change in case.in1<br>
><br>
> Some comments that might be helpful:<br>
> I believe that changing the number of k-points only helps by chance,<br>
> i.e. avoiding a specific k-point that leads to problems, so that is<br>
> not the issue.<br>
> Similarly changing the number of parallel jobs should not matter,<br>
> I would not reduce it to P, but you might be able to reduce the<br>
> symmetry to something slightly lower than what you started with (e.g.<br>
> P4mm + inversion or simple cubic). I use Cryscon for this, but I am<br>
> sure that there are other ways.<br>
><br>
> Last, maybe not least, the issue comes about for high-symmetry<br>
> structures because the APW terms within the muffin-tins need to be<br>
> orthogonal. With many identical atoms for higher L levels this can<br>
> become complicated as many of the PW's are not unique (e.g. (001) and<br>
> (002)). Hence I would check whether you have an LO terms for d-levels<br>
> in your calculation by looking at case.in1. I don't think you should<br>
> have, but maybe. You can also look in case.output1_* to see where they<br>
> stop. It may be that you can change to LAPW for the d in case.in1 (I<br>
> expect by default it is APW+lo).<br>
><br>
> On Wed, May 2, 2012 at 9:59 AM, Florian Meirer<br>
> <<a href="mailto:fmeirer.wien2k.mlist@gmail.com">fmeirer.wien2k.mlist@gmail.com</a>> wrote:<br>
>> Dear Wien2k users,<br>
>><br>
>> I am having a problem with a supercell calculation:<br>
>><br>
>> - I am running wien version 11.1 (Release 14/6/2011) on a Intel XEON<br>
>> X5650 @ 2.67Ghz (2 Processors), 24Gb RAM with operating system Ubuntu<br>
>> 64bit, fortran compiler ifort 11.1.073 and math libraries R_LIB<br>
>> (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread<br>
>> -lmkl_core -openmp -lpthread -lguide<br>
>><br>
>> - The purpose of my calculations is to perform a structural relaxation<br>
>> (PORT) around an impurity (Sn dopant in Germanium)<br>
>> - I successfully performed the same calculation for an As impurity in<br>
>> Silicon and achieved good agreement with literature and experimental<br>
>> data (XANES).<br>
>><br>
>> - I started with the struct:<br>
>> ----------------------<br>
>> Germanium<br>
>> F LATTICE,NONEQUIV.ATOMS: 1 227 Fd-3m<br>
>> MODE OF CALC=RELA unit=ang<br>
>> 10.691735 10.691735 10.691735 90.000000 90.000000 90.000000<br>
>> ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000<br>
>> MULT= 2 ISPLIT= 2<br>
>> 1: X=0.87500000 Y=0.37500000 Z=0.37500000<br>
>> Ge1 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 32.0<br>
>> ----------------------<br>
>> then created a supercell (2x2x2) and replaced one Ge by Sn (final<br>
>> .struct file attached).<br>
>> The parameters I used for testing:<br>
>> R0's were adjusted to 0.00005 for Ge and to 0.00001 for Sn (as<br>
>> recommended: <a href="http://www.wien2k.at/reg_user/faq/r0.html" target="_blank">http://www.wien2k.at/reg_user/faq/r0.html</a>);<br>
>> Default settings for the rest:<br>
>> RKmax=7, k=200, PBE-GGA, -6.0Ry, not spin-polarized<br>
>> SCF: run_lapw -p -it -ec 0.0001 -fc 1 -cc 0.001 -NI<br>
>> I am running 10 parallel jobs and lapw1_10.error returns:<br>
>> Error in LAPW1<br>
>> 'LOPW' - Plane waves exhausted<br>
>><br>
>> - I have already consulted the mailing list and tried to following:<br>
>> 1) replaced SRC_lapw1/lopw.f with the one provided here:<br>
>> <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html</a><br>
>> and recompiled in folder.<br>
>> 2) increased RKmax (also suggested in the mailing list somewhere)<br>
>> 3) changed number of parallel jobs<br>
>> 4) broke symmetry of struct file completely; i.e. each atom labeled<br>
>> individually, P-type struct -> LOPW does not crash but a) the<br>
>> calculation takes forever and b) the forces did not converge<br>
>> 5) finally, as it seems related to the k-points, I reduced the number<br>
>> of k-points to 4 (k=100) and LOPW does not crash ... however, I am not<br>
>> happy using only 4 k-points... this seems too low?<br>
>> 6) I read that: "This is usually due to an error in your struct file.<br>
>> (Specifying the same atom twice,....)"<br>
>> (<a href="http://www.wien2k.at/reg_user/mailing_list/wien-digest.archive/summary_2001" target="_blank">http://www.wien2k.at/reg_user/mailing_list/wien-digest.archive/summary_2001</a>),<br>
>> but I cannot find my mistake...<br>
>><br>
>> - The thing that puzzles me is the fact that the same calculation<br>
>> worked perfectly fine for an As impurity in Si (same structure, same<br>
>> parameters ...)<br>
>> I am probably missing something but cannot find my mistake.<br>
>><br>
>> Many thanks for any suggestions!<br>
>> Best regards,<br>
>> Florian Meirer<br>
>><br>
>> ------------------------------------------------------------<br>
>> Florian Meirer (PhD)<br>
>> MiNALab - Center for Materials and Microsystems - irst<br>
>> FBK - Fondazione Bruno Kessler<br>
>> ------------------------------------------------------------<br>
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><br>
><br>
><br>
> --<br>
> 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> 1-847-491-3996<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
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</blockquote></div>