[Wien] 'LOPW' - Plane waves exhausted
Florian Meirer
fmeirer.wien2k.mlist at gmail.com
Thu May 3 18:52:19 CEST 2012
Many thanks for your reply - the problem was that I did not
successfully update the lapw1 files in wienroot after compiling the
'new' lopw.f file in SRC_lapw1/ using 'make all'
(see my earlier email to the mailing list)
Sorry for the inconvenience!
2012/5/3 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> 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
>> >> ------------------------------------------------------------
>> >> _______________________________________________
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>> >> Wien at zeus.theochem.tuwien.ac.at
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>>
>> >> 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
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>
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>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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