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 >>>> > _______________________________________________ >>>> > 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 >>> >> _______________________________________________ >> 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
-- 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