Which version of Wien2k? Centro-symmetric or not? How big is the discontinuity at the RMT, and how large are the distances between the atoms (if too small there can be problems)? What are the RMT's (maybe attach the struct file, as well as in1/in2.
On Wed, Feb 17, 2010 at 12:36 PM, mazin <mazin at nrl.navy.mil> wrote: > I am calculating a Bi-containing compound, BiOCuS. It has a rather simple > tetragonal structure with two free parameters, Bi (z) and S (z). > > When I vary Bi(z) keeping everything else fixed I obtain a well defined > total energy minimum at one z, and a well defined Bu force zero at another > z. Both sets of calculations are well converged, k-mesh convergence, RKmax, > GKmax, fft, linearization parameters, rMT dependences etc are all tested. > Including more semicores states does not affect the results either. A closer > inspection shows that the force obtain by taking the derivative of the total > energy agrees well with the calculated forces, if the latter are shifted by > 63 mRy/bohr (a huge number). The calculations are nonmagnetic and scalar > relativistic. > > I vaguely remember having some problems quite some time ago with force > calculations for another Bi compound, but at that time I never got to the > bottom of that. > > I wonder if this is a known problem and if anybody stumbled upon it before. > > I.M. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
