On Fri, 29 Feb 2008, Subhradip Ghosh wrote: SG> I am trying to run self-consistent calculations on a heusler structure SG> with tetragonal distortion i.e. c/a=1.2. In the very beginning I am SG> getting the following warnings: SG> SG> SG> warning: symmetry operation # 2 not compatible with FFT grid.
please check out the troubleshooting guide: http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_%28PWscf%29#warning:_.27symmetry_operation_.23_N_not_allowed.27 cheers, axel. SG> 0 1 -1 SG> 1 0 -1 SG> 0 0 -1 SG> warning: symmetry operation # 3 not compatible with FFT grid. SG> 0 -1 1 SG> 0 -1 0 SG> 1 -1 0 SG> warning: symmetry operation # 4 not compatible with FFT grid. SG> -1 0 0 SG> -1 0 1 SG> -1 1 0 SG> warning: symmetry operation # 5 not compatible with FFT grid. SG> SG> What could be the cause for this and how to get rid of it? I ran SG> calculations with c/a=0.9 and c/a=1-the warning didn't ocuur. But it is SG> coming up with c/a=1 and c/a=1.2. SG> SG> Subhradip SG> SG> ************************************************************************ SG> Dr. Subhradip Ghosh SG> Assistant Professor SG> Department of Physics SG> Indian Institute of Technology SG> Guwahati,Assam-781039 SG> India SG> E-mail:subhra at iitg.ernet.in SG> Phone: +91 361 2582717(O) SG> +91 361 2584717(R) SG> Fax: +91 361 2582749 (Physics) SG> +91 361 2690762 (General) SG> ************************************************************************ SG> SG> SG> _______________________________________________ SG> Pw_forum mailing list SG> Pw_forum at pwscf.org SG> http://www.democritos.it/mailman/listinfo/pw_forum SG> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
