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