[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 >> > _______________________________________________ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >