[Pw_forum] crystal_sg in QE input reg

[Giovanni Cantele]

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.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170614/8f4faf81/attachment.html>