[Wien] 'LOPW' - Plane waves exhausted

Wed May 2 18:29:09 CEST 2012

Thanks for the fast reply!
As suggested I tested using LAPW instead of APW+lo first (changed all
switches to 0 in case.in1_st) but it didn't work.
I have LO terms for d-levels and tested changing to LAPW only for them
(see below) - no success either...
here is the content of my .in1_st file (lines 4-7 are the same for all
10 inequivalent atoms - all Ge, one Sn):
----------------------------------
WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -1.83      0.002 CONT 0
 2    0.30      0.000 CONT 0
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
...
...
K-VECTORS FROM UNIT:4   -9.0       2.5  898   emin/emax/nband #red
----------------------------------
What could be wrong with the struct file? Is there something I do
fundamentally wrong ... should I try to reduce symmetry?
Many thanks!

2012/5/2 Laurence Marks <L-marks at northwestern.edu>:
> 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
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>
>
>
> --
> 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
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