Re: [Wien] Change of structure symmetry

2016-10-12 Thread JUAN MANUEL PEREZ
C11m does not exist. It includes a gratuit centering that can be elliminated by changing the unit cell within the same convention (one unit cell direction perpendicular to the mirror plane). But, as said in the previous message,  the symmetry of the discussed structure keeping the original unit

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

2016-05-16 Thread Juan Manuel Perez Mato
> El 16/5/2016, a las 8:50, saurabh singh escribió: > > Thank you so much Peter BLAHA Sir for your valuable suggestion . > I have another query, In the Bilbao crystallographic server the k-vector > description is given in the two basis i.e. Primitive basis and Conventional > basis . In the us

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-10 Thread Juan Manuel Perez Mato
This discussion may be very misleading. The concept of frustation is very popular, but whatever geometrical frustation may exist in a fcc lattice, the magnetic structure of NiO is perfectly collinear (see for instance in the MAGNDATA database of the Bilbao crystallographic server: http://webbdc

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-10 Thread Juan Manuel Perez Mato
In order to know the symmetry of a structure you do not have to look at the unit cell, but to the symmetry group of the structure. You can have a triclinic structure with a cubic unit cell. Just look at the symmetry group that is indicated in the database, and you will see that its point-group i

Re: [Wien] Parity determination by group theory analysis question

2014-06-04 Thread Juan Manuel Perez Mato
Hi, (GM5+ + GM6+ ) and (GM5- + GM6-) form two different "physically" irreducible representations of even and odd parity of D3d (as double group). Therefore the degeneracy of the bands corresponding to these two physically irreps is not forced by symmetry. Consequently the four-fold degeneracy o

Re: [Wien] Parity determination by group theory analysis question

2014-06-06 Thread Juan Manuel Perez Mato
M5- + GM6-) and that the two > pairs of states have parity 1 and -1 respectively? > > > Best wishes, > Paul > On Jun 4, 2014, at 18:08, Juan Manuel Perez Mato wrote: > >> Hi, >> >> (GM5+ + GM6+ ) and (GM5- + GM6-) form two differen

Re: [Wien] Guidance require for structure generation

2014-07-04 Thread Juan Manuel Perez Mato
Please, learn some elementary crystallography in the International year of crystallography. regards, J. Manuel Perez-Mato Fac. Ciencia y Tecnologia, Universidad del Pais Vasco, UPV 48080 BILBAO, Spain tel. +34 946012473 fax. +34 946013500 *** El