[Wien] 'LOPW' - Plane waves exhausted
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu May 3 18:08:37 CEST 2012
I used your struct file,
init -b -numk 200
run -p -i 3
and I do NOT have any problems.
I can see that some check is active for k-point nr.10, but finally, by
automatically relaxing the "orthogonality" constrains, it runs without
problems.
Are you sure you applied the fixes supplied in the mailing list ?
Eventually I could send you my version privately.
A new release WIEN2k_12.1 is in preparation anyway, but it may still
take some time.
Am 03.05.2012 04:35, schrieb Laurence Marks:
> 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 <http://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 <mailto: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
> <mailto: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
> <mailto: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
> <mailto: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 <http://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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> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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