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 > > _______________________________________________ > > 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 > _______________________________________________ > 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 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671