Thank you Mr Camps. I will work on it.
Thank you On Fri, Jun 7, 2019 at 1:30 AM I. Camps <ica...@gmail.com> wrote: > Hello Rahul, > > The error you are having is because SIESTA is not finding the > corresponding pseudopotentials files. > > This consist in two steps: > - You need to insert in your input the information about the > pseudopotentials you want to use. > - You need to put the corresponding files (psf extension) together with > your input file. > > As you want to use GGA-PBE, you have to insert something like: > > XC.functional GGA > XC.authors PBE > > To obtain the pseudo files, you have different approach. As you are a > beginner, I recommend to download from the site below: > > https://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-intro.html > > Or you can generate your own pseudos using the ATOM program (link > <https://departments.icmab.es/leem/siesta/Pseudopotentials/atom_licence.html>) > or visiting this site: https://www.nnin.org/search/node/pseudopotential > > For your question regarding to use PAW, I am afraid SIESTA can not help > you because PAW is not implemented on it (so SIESTA is one of the faster > DFT codes :-)). PAW is implemented in software like Quantum Expresso and > ABINIT (both are free). > > []'s, > > Camps > > > On Wed, Jun 5, 2019 at 5:01 PM RAHUL SURESH <drrahulsur...@gmail.com> > wrote: > >> Hi >> >> I got your second comment. Is there any visualizer which could generate >> the coordiantes in the format for siesta code? >> >> About your first comment, I havent mentioned C.hsc anywhere in my fdf >> file. >> >> >> I have one more querry, I want ot run this simulation with GGA-PBE functional >> and PAW method for core valence interaction. How do I mention that in my >> fdf file? >> >> Thank you >> >> On Wed, Jun 5, 2019 at 1:30 AM sullah <sul...@fisica.ufjf.br> wrote: >> >>> Just change C.hsc to C in the .fdf file. Also, the block "%block >>> AtomicCoordinatesAndAtomicSpecies" be like >>> >>> x.xxx y.yyyy z.zzzz 1, where 1 represents N atoms, 2 Catoms, and 3 H >>> atoms as per your input. >>> >>> Best, >>> >>> Em 03.06.2019 07:40, RAHUL SURESH escreveu: >>> >>> >>> Dear Users >>> >>> First time accessing a siesta code. I have managed to make a fdf file >>> for my structure. I end up with error regarding pseudo potential. I have >>> attached my fdf as well as the log file. In fact i saw similar error based >>> threads but I wasn't able to recognise and understand the solution >>> mentioned. The pseudopotential files are taken from the tutorials >>> available. >>> >>> Thank you for your timely help >>> >>> -- >>> *Regards,* >>> >>> *Rahul * >>> >>> *Phd * >>> >>> >>> >> >> -- >> *Regards,* >> *Rahul * >> > -- *Regards,* *Rahul *
