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 <[email protected]> > > 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 > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
