There is no need to generate .Psf file while you are using GGA or LDA method. You can generate it with a program called ATOM which is in SIESTA package
As I haven't faced your error I thought there might be some problem with pseudopotential file. Would you mind sending your Ag.fdf which you mentioned was working correctly. Regards,Mehdi _______________________ Mehdi Shamekhi MSc student of Electrical Engineering Department of Electrical Engineering University of Zanjan, Zanjan, Iran On Wed, Jul 11, 2018 at 00:35, Dinesh Thapa wrote: Thanks for your response. I downloaded the pseudopotential file from the website of Siesta. Should we have to generate it ourselves, if so, how can i generate it. I appreciate for your help.RegardsDinesh Thapa On Mon, Jul 9, 2018, 3:00 PM Mehdi Shamekhi wrote: Hello I was wondering, did you generate the .Psf file your self or downloaded it from website? Regards, Mehdi _______________________ Mehdi Shamekhi MSc student of Electrical Engineering Department of Electrical Engineering University of Zanjan, Zanjan, Iran On Sat, Jul 7, 2018 at 00:35, Dinesh Thapa wrote: Dear Siesta Users, I tried to do optimization of ZnO in SIESTA using serial mode But my job terminated after reading input files only. I have attached my input file zno.fdf and output file. But when i did optimization of Ag it was giving outputs correctly. Any body's help in this regard is highly appreciated. Dinesh Thapa
