Thanks very much for the earlier help but I am still stuck and unable to perform anything in the utilities. The siesta I compiled works well so does eig2dos but I am having trouble with the vibra package. As you said last time, I did the modification in the vibra.h file in siesta, still I am getting some error. I tried this will all the possible version of siesta but it's not working in any one of them.
The error it says is, fcbuild < sih.fdf (my initial input file ) At line 119 of file recoor.f (unit = 5, file = 'stdin') Fortran runtime error: Bad real number in item 1 of list input Every bit of Help will be really helpful. On Fri, Jul 11, 2014 at 2:43 AM, Dr. Mohan L. Verma <drmoha...@yahoo.com> wrote: > 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 > > > > >
