Dear Prof. Ari Paavo Seitsonen Thank you very much.. I will look on that
with regards S. Appalakondaiah PhD Student University of Hyderabad On Tue, Dec 16, 2014 at 1:22 AM, Kondaiah Samudrala <[email protected] > wrote: > > Dear all, > > I am still confused with notation of Ibrav=7 in pwscf. The IBRV=7 > primitive cell vectors in pwscf are quite different from any other. See > below for two cases of primitive vectors IBRAV=7 > *Case1* > For. e.g. In pwscf primitive vectors of IBRV=7 are > crystal axes: (cart. coord. in units of a) > a(1) = ( 0.500000 -0.500000 c/a) > a(2) = ( 0.500000 0.500000 c/a ) > a(3) = ( -0.500000 -0.500000 c/a ) > *Case 2* > On the other hand, generally people used as (from published papers) > crystal axes: (cart. coord. in units of a) > a(1) = ( -0.500000 0.500000 c/a) > a(2) = ( 0.500000 -0.500000 c/a ) > a(3) = ( 0.500000 0.500000 -c/a ) . > > This variation leads to changes in reciprocal vectors and then IBZ path. > From Wikipedia ( > http://www.sciencedirect.com/science/article/pii/S0927025610002697) and > *http://www.cryst.ehu.es/ > <http://www.cryst.ehu.es/> , *I obtained the IBZ path for *case 2. But, *what > about the IBZ path of *case 1 primitive cell vectors*?? Is both are same > ??? But Xcrysden showing something else than regular Gamma, Z, Sigma, P and > N points . > > I feel puzzled, would some one give some idea about this? any help will be > appreciated > > with regards > > S. Appalakondaiah > PhD Student > University of Hyderabad > > > > > >
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