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
