can you send me your input files ...? mohan
On Sunday, 13 July 2014 8:39 PM, Bishal Bhattarai <[email protected]> wrote: 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 <[email protected]> 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 >[email protected] > > > > >On Friday, 11 July 2014 9:56 AM, Bishal Bhattarai ><[email protected]> 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 <[email protected]> >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 <[email protected]>: >> >> >>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 > > >
