[Wien] 'LOPW' - Plane waves exhausted

[Laurence Marks]

It could be that there is some error in your file. One test might be
to use LAPW instead of APW+lo and see if that runs (a single
iteration). If it does then your structure is OK. Please check the UG
if you are unclear what to change in case.in1

Some comments that might be helpful:
I believe that changing the number of k-points only helps by chance,
i.e. avoiding a specific k-point that leads to problems, so that is
not the issue.
Similarly changing the number of parallel jobs should not matter,
I would not reduce it to P, but you might be able to reduce the
symmetry to something slightly lower than what you started with (e.g.
P4mm + inversion or simple cubic). I use Cryscon for this, but I am
sure that there are other ways.

Last, maybe not least, the issue comes about for high-symmetry
structures because the APW terms within the muffin-tins need to be
orthogonal. With many identical atoms for higher L levels this can
become complicated as many of the PW's are not unique (e.g. (001) and
(002)). Hence I would check whether you have an LO terms for d-levels
in your calculation by looking at case.in1. I don't think you should
have, but maybe. You can also look in case.output1_* to see where they
stop. It may be that you can change to LAPW for the d in case.in1 (I
expect by default it is APW+lo).

On Wed, May 2, 2012 at 9:59 AM, Florian Meirer
<fmeirer.wien2k.mlist at gmail.com> wrote:
> Dear Wien2k users,
>
> I am having a problem with a supercell calculation:
>
> - I am running wien version 11.1 (Release 14/6/2011) on a Intel XEON
> X5650 @ 2.67Ghz (2 Processors), 24Gb RAM with operating system Ubuntu
> 64bit, fortran compiler ifort 11.1.073 and math libraries R_LIB
> (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core -openmp -lpthread -lguide
>
> - The purpose of my calculations is to perform a structural relaxation
> (PORT) around an impurity (Sn dopant in Germanium)
> - I successfully performed the same calculation for an As impurity in
> Silicon and achieved good agreement with literature and experimental
> data (XANES).
>
> - I started with the struct:
> ----------------------
> Germanium
> F   LATTICE,NONEQUIV.ATOMS:  1 227 Fd-3m
> MODE OF CALC=RELA unit=ang
>  10.691735 10.691735 10.691735 90.000000 90.000000 90.000000
> ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000
>           MULT= 2          ISPLIT= 2
>        1: X=0.87500000 Y=0.37500000 Z=0.37500000
> Ge1        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 32.0
> ----------------------
> then created a supercell (2x2x2) and replaced one Ge by Sn (final
> .struct file attached).
> The parameters I used for testing:
> R0's were adjusted to 0.00005 for Ge and to 0.00001 for Sn (as
> recommended: http://www.wien2k.at/reg_user/faq/r0.html);
> Default settings for the rest:
> RKmax=7, k=200, PBE-GGA, -6.0Ry, not spin-polarized
> SCF: run_lapw -p -it -ec 0.0001 -fc 1 -cc 0.001 -NI
> I am running 10 parallel jobs and lapw1_10.error returns:
> Error in LAPW1
>  'LOPW' - Plane waves exhausted
>
> - I have already consulted the mailing list and tried to following:
> 1) replaced SRC_lapw1/lopw.f with the one provided here:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html
> and recompiled in folder.
> 2) increased RKmax (also suggested in the mailing list somewhere)
> 3) changed number of parallel jobs
> 4) broke symmetry of struct file completely; i.e. each atom labeled
> individually, P-type struct -> LOPW does not crash but a) the
> calculation takes forever and b) the forces did not converge
> 5) finally, as it seems related to the k-points, I reduced the number
> of k-points to 4 (k=100) and LOPW does not crash ... however, I am not
> happy using only 4 k-points... this seems too low?
> 6) I read that: "This is usually due to an error in your struct file.
> (Specifying the same atom twice,....)"
> (http://www.wien2k.at/reg_user/mailing_list/wien-digest.archive/summary_2001),
> but I cannot find my mistake...
>
> - The thing that puzzles me is the fact that the same calculation
> worked perfectly fine for an As impurity in Si (same structure, same
> parameters ...)
> I am probably missing something but cannot find my mistake.
>
> Many thanks for any suggestions!
> Best regards,
> Florian Meirer
>
> ------------------------------------------------------------
> Florian Meirer (PhD)
> MiNALab - Center for Materials and Microsystems - irst
> FBK - Fondazione Bruno Kessler
> ------------------------------------------------------------
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi