[Wien] 'LOPW' - Plane waves exhausted

[Florian Meirer]

here is the attachment (struct file) - sorry

2012/5/2 Florian Meirer <fmeirer.wien2k.mlist at gmail.com>:
> 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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