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 >>> >>> >>> >> >> >> > > >
