you need to perform a structural relaxation that includes both the cell and the internal degrees of freedom calculation='vc-relax' is what you want, then you need to specify the &cell namelist. cell_dynamics='bfgs' (default) should be ok. stefano
kajal jindal wrote: > Hii, > > I discussed this problem before also but was not much clear..So i m > discussing it again..Actually I want to know that what inputs do I > need to specify in my input file to optimize the value of internal > parameter 'u', which characterizes the length of the bond parallel to > c-axis, in hexagonal wurtzite structure .. > > Thanks in advance, > > sincerely, > Miss Kajal > (UTA)(University of Delhi) > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
