hey Bishal.. Go to ~/siesta/Util/vibra/src and modify in the line no. 22 in vibra.h parameter (maxa = 8) to parameter (maxa = 64) and recompile fcbuild and vibrator simply using make.
I think this will work. all the best. Dr Mohan L Verma Prof & Head Department of Applied Physics FET,SSGI Shri Shankaracharya Technical Campus-Junwani, Bhilai (Chhattisgrah) INDIA 490020 drmoha...@gmail.com On Friday, 11 July 2014 9:56 AM, Bishal Bhattarai <bishalbhattarai...@gmail.com> wrote: Nick Papior Andersen, Thanks for your earlier Reply. I did the following steps till now, (compile siesta) cd Obj sh ../Src/obj_setup.sh cd ../Pseudo/atom make cd ../../Util sh build_all.sh This this generated both executable file for the fcbuild.f & vibrator.f in the Util/Vibra/Src package. Now the description says that it will use a .fdf file as an input and it creates an .fdf file as an output. Is this the same fdf file used during the run of siesta or is it from my output files or i have to have a new input file ?? I also tried. fcbuild < sih.fdf (my initial input file ) it gives the error as redata: System Name = SIH1 redata: System Label = SIH1 Number of Atoms = 64 chkdim: ERROR: In fcbuild, dimension maxa = 8. It must be at least 64 i have already generated a .FC file for the phonon relaxation. I am doing it in the siesta 3.1 version. EVERY BIT of information and Suggestion will be fully appreciated. Thankyou. Sincerely, Bishal Bhattarai Ohio University, USA On Thu, Jul 10, 2014 at 2:04 AM, Nick Papior Andersen <nickpap...@gmail.com> wrote: You should run "make" and not try to compile it "yourself". :) > >Almost all applications in siesta utilities are compiled using makefiles. At >least for 3.1 and above, I do not know about the 2.0.2 version. > > > >2014-07-10 3:06 GMT+00:00 <bishalbhattarai...@gmail.com>: > > >HELLO, >> >>I am a new person in SIESTA. I need to do some phonon calculations with the >>SIESTA. I have already got the sample.FC file after running the siesta with my >>Input .fdf file. How can I use these collected files after the simulations to >>run in the vibra package. >> >>How can i compile first the fcbuild.f file in SIESTA-2.0.2 or SIESTA-3.1 >>package ? >> >>Can I do this ? >> >>$ f95 fcbuild.f -o fcbuild >> >>but it says an error !!! >> >>fcbuild.f:29.72: >> >> use fdf >> 1 >>Fatal Error: Can't open module file 'fdf.mod' for reading at (1): No such file >>or directory >> >>Hoping for a kind reply. >> >>Sincerely, >>Bishal Bhattarai >>Ohio University,USA >> > > >-- > >Kind regards Nick
