[Wien] 'LOPW' - Plane waves exhausted
Laurence Marks
L-marks at northwestern.edu
Thu May 3 15:42:13 CEST 2012
N.B., to see what value it is using do "grep -e :RKM *.scf"
On Thu, May 3, 2012 at 8:37 AM, Laurence Marks <l-marks at northwestern.edu> wrote:
> This is not quite a solution, it instead verifies that there are
> perhaps no other errors in your files.
>
> I downloaded your file this morning and tested it myself, and I do not
> reproduce the problem. I have an idea what the issue is, but I am not
> certain so some questions:
>
> a) What is the value of NMATMAX in SRC_lapw1/param.inc ? I have this
> set at 13000. It looks like you have plenty of memory so you may want
> to raise it.
> b) When you added the lopw.f file, did you use siteconfig to update or
> just do "make". If the later, did you do "make all" then "cp lapw1*
> ../" ?
> c) In the case that is working, what RKMAX is the program using (as it
> can reduce it when there is not enough space)
> d) Are you running mpi (I suspect not)?
>
> On Thu, May 3, 2012 at 5:31 AM, Florian Meirer
> <fmeirer.wien2k.mlist at gmail.com> wrote:
>> [solved] 'LOPW' - Plane waves exhausted
>>
>> Many thanks for the help!
>> It seems I was able to solve the problem by removing the LOs AND
>> setting the d-levels to LAPW for all atoms:
>> ----------------------------------
>> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
>> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>> 2 -1.83 0.002 CONT 0
>> 0 0.30 0.000 CONT 1
>> 1 0.30 0.000 CONT 1
>> ----------------------------------
>> I am not sure if I fully understand the reasoning, however, it seems to work...
>>
>>
>> 2012/5/3 Laurence Marks <L-marks at northwestern.edu>:
>>> 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).
>>>
>>> ---------------------------
>>>
>>>
>>> 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
>>>
>>> On May 2, 2012 11:29 AM, "Florian Meirer" <fmeirer.wien2k.mlist at gmail.com>
>>> wrote:
>>>>
>>>> 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
>>>> >> ------------------------------------------------------------
>>>> >> _______________________________________________
>>>> >> Wien mailing list
>>>> >> 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
>>>> > _______________________________________________
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>>>
>>>
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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
> _______________________________________________
> Wien mailing list
> 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
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