Re: [Wien] Fwd: Likely source/s of stupid kgen error

2016-09-07 Thread Fecher, Gerhard
.ac.at] im Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Mittwoch, 7. September 2016 23:33 An: A Mailing list for WIEN2k users Cc: Tassie Andersen Betreff: Re: [Wien] Fwd: Likely source/s of stupid kgen error Thanks. N.B., is the write statement write(*,*) 'Lattice symmetry requ

Re: [Wien] Fwd: Likely source/s of stupid kgen error

2016-09-07 Thread Laurence Marks
Thanks. N.B., is the write statement write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' inconsistent -- should be x and z ? On Wed, Sep 7, 2016 at 3:37 PM, Peter Blaha wrote: > There is no problem with kgen. > > Your two structures are P and B lattices. > > You will never

Re: [Wien] Fwd: Likely source/s of stupid kgen error

2016-09-07 Thread Peter Blaha
There is no problem with kgen. Your two structures are P and B lattices. You will never be able to make identical k-meshes for them, as the BZ is different and also the size of the unit cell and number of atoms/unit cell differ by a factor of 2 (although one specifies the same lattice parame

Re: [Wien] Fwd: Likely source/s of stupid kgen error

2016-09-07 Thread Paduru Venugopal Reddy
On Wednesday, 7 September 2016, Laurence Marks wrote: > One of my students noticed an inconsistency in basdiv.f which might be > a source of a problem she has (or not), see below. For certain the > code and comments appear to be inconsistent: > > read(*,*) n > if((iarb(1).eq.1).an