Hi Alejandro, On Jan 3, 2014, at 3:37 PM, Alejandro Suarez <[email protected]> wrote:
> ... > However, I have run into trouble when attempting to run the calculation with > the adsorbate and ghost atoms substituted for the surface. As was posted > previously (http://www.mail-archive.com/[email protected]/msg01507.html), the > program exits if Z < -200 with the error: "QVLOFZ: ERROR: Z out of range" so > I can't run with the same synthetic atoms pseudopotentials as the standard > surface calculations. > > [...] > 1) Is there something I can edit in the source code which would let me use > the proper synthetic atoms? I traced the error message to > src/periodic_table.f but am unclear how to connect that to synthetic atom > definitions. We have fixed the problem in siesta-3.2-pl-4, already available at the Siesta website. The porting of the fix to the development version will follow soon. My apologies to Alexander Vozny for missing his earlier report about the problem. Best regards, Alberto
