[Pw_forum] crystal_sg in QE input reg

[Andrea Dal Corso]

6d is the generic position. You need to give all three coordinates, so
it is not necessary to treat it in a special way. The code should read
the label and discard it. 

HTH,

Andrea

On Wed, 2017-06-14 at 11:30 +0200, Giovanni Cantele wrote:
> I’m not very sure BUT it seems that, although position 6d is available for Wyckoff Positions of Group 168 (P6), this is not listed in Modules/wypos.f90,
> where I can only find
> 
>          CASE (168) !P6
>             IF (TRIM(wp)=='1a') THEN
>                tau(1)=0.0_DP
>                tau(2)=0.0_DP
>                tau(3)=inp(1)
>             ELSEIF (TRIM(wp)=='2b') THEN
>                tau(1)=1.0_DP/3.0_DP
>                tau(2)=2.0_DP/3.0_DP
>                tau(3)=inp(1)
>             ELSEIF (TRIM(wp)=='3c') THEN
>                tau(1)=0.5_DP
>                tau(2)=0.0_DP
>                tau(3)=inp(1)
>             ENDIF
> 
> so, only positions 1a, 2b and 3c seem to be possible. Maybe the people who implemented that part of the code might be more helpful,
> in the meanwhile I would try to use, for example 
> Si 1a 0.1 
> just to be sure that the crystal_sg works, as it should do.
> 
> Giovanni
> 
> 
> > On 14 Jun 2017, at 09:37, Marco Di Gennaro <marco.digennaro at unibas.ch> wrote:
> > 
> > Hello,
> > 
> > thanks for your answer, my bad.
> > 
> > But I am still not able to get this to work properly,
> > I have now specified ibrav and celldim, but I still have this message:
> >>    Message from routine wypos:
> >>    wyckoff position not found, assuming x y z
> > 
> > So I wonder, what is the exact syntax for this? 
> > the code crashes shortly after:
> > 
> >>    Estimated total allocated dynamical RAM >      88.60MB
> >>    Initial potential from superposition of free atoms
> >>    starting charge  131.98155, renormalised to  132.00000
> >>    Starting wfc are  132 randomized atomic wfcs
> >>    Error in routine  cdiaghg (5):
> >>     problems computing cholesky
> >>    stopping ...  
> > 
> > Thanks again.
> > m.
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Andrea Dal Corso                    Tel. 0039-040-3787428
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