Read through the mailing list there should be many examples of this. If still in doubt read the code for hs2hsx about reading a HSX file. Within this you can see what it contains and a little about the formation of H and S.
It seems as if you had no apparent reason for changing the format to HS? HSX and HS contain "the same" information, although HSX is more compact. Kind regards Nick 2012/9/18 Mehrzad Sasanpoor <[email protected]> > dear Nick thanks a lot , I could achive mol.HS > > I really thank you very much > but 1 thing , how can I open mol.HS file to read its information? > > ------------------------------ > *From:* Nick Papior Andersen <[email protected]> > *To:* Mehrzad Sasanpoor <[email protected]> > *Sent:* Tuesday, September 18, 2012 5:46 PM > > *Subject:* Re: [SIESTA-L] read H matrix from .hsx file > > It could mean that you have a corrupted HSX file. It is very hard to tell > without having the file. > It successfully read the first records without errors and then errors at a > new read. This, to me suggests an erroneous file. > However, just for a test you can try to copy the file instead of linking... > So try this: > rm -f HSX > cp mol.hsx HSX > hsx2hs > > If this does not work try a simple system and do the same. If converting > the hsx file from another run works, then you have a corrupt file. > > Kind regards Nick > > 2012/9/18 Mehrzad Sasanpoor <[email protected]> > > > dear Sir > thank you very much > after doing ln -s mol.hsx HSX > when I type hsx2hs > again, I have this error > > Using unit: 10 > At line 80 of file hsx_m.f90 (unit = 10, file = 'HSX') > please help me > thanks a lot > > ------------------------------ > *From:* Nick Papior Andersen <[email protected]> > *To:* Mehrzad Sasanpoor <[email protected]> > *Cc:* "[email protected]" <[email protected]> > *Sent:* Tuesday, September 18, 2012 5:12 PM > > *Subject:* Re: [SIESTA-L] read H matrix from .hsx file > > Dear Mehrzad > That function is not intented to read in from stdin. > > It reads the HSX file from a file called "HSX". > Thus you should do this: > ln -s mol.hsx HSX > hsx2hs > mv HS mol.HS > rm HSX > > And that should be it... > > Kind regards Nick > > 2012/9/18 Mehrzad Sasanpoor <[email protected]> > > dear Sir > thank a lot for your response, I understood that mprop.f90 read only hs > file; > however when I convert the mol.HSX to HS file, > hsx2hs <mol.hsx > I face with this error > > Using unit: 10 > At line 67 of file hsx_m.f90 (unit = 10, file = '') > Fortran runtime error: File 'HSX' does not exist > > what should I do? > thanks a lot > > ------------------------------ > *From:* Huang Bing <[email protected]> > *To:* Mehrzad Sasanpoor <[email protected]> > *Cc:* siesta-l <[email protected]> > *Sent:* Tuesday, September 18, 2012 3:53 PM > *Subject:* Re: [SIESTA-L] read H matrix from .hsx file > > Hi, > Having a look at the mprop.f90 (siesta-3.1/Util/COOP/mprop.f90) > could perhaps gives you some hint. > > Best Regards, > Bing > > > 2012/9/18 Mehrzad Sasanpoor <[email protected]> > > hi siesta users, > I want to open and read the *.HSX file which have the site and hopping > energy of my typical molecule, > but I couldn't, > can anybody tell me how I open and read my informations from it, > > I really need these informations soon > > thanks a lot > > > > > > > > > > >
