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 ------------------------------------------------------------