Dear Rahul, Why did you send .out of another system? Please check once again your .fdf and .out files are for different systems. How can someone suggest anything without looking at the error (problem)?
I believe (which I'm not sure, just a shot in the dark) you are getting ghost states? If yes, then you might need to study about pseudopotentials and learn how you can build your own. You are already using PBE version of GGA. However, if you are interested in PAW method, then you might want to take a look at the PW codes (VASP, QE, etc) since SIESTA is, by no means, a PW code rather it uses atomic orbitals as a basis set. First, you need to be sure what you are interested in, then according to your interest, you can choose a code of your choice. There is a very nice article by Andrei Postnikov "What SIESTA is and isn't". I guess you should go through that. (www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf) Regards, Saif Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 Cell# +55 32 9824-2176 https://www.researchgate.net/profile/Saif_Ullah41 Em 05.06.2019 03:12, RAHUL SURESH escreveu: > 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 _
