Dear Yufei, Thank you so much for the help.
Sincerely, Savy. On Sun, 12 Sept 2021 at 01:31, yh46 <y...@rice.edu> wrote: > Hello Savy, > I guess you missed an %endblock AtomicCoordinatesAndAtomicSpecies > > Best, > Yuefei > > Quoting Savy B <quantum.si...@gmail.com>: > > > Dear Siesta users, > > While computing the scattering region I am getting following error: > > > > ERROR > > > > FDF module: fdf_bline: block_fdf structure not initialized > > > > File: fdf.F90 > > Line: 2833 > > ************************************************************* > > STOP Stopping Program > > ************************************************************* > > > > and the calculation suddenly stops.. kindly help me how to solve this > > problem. > > > > My fdf files and out files for electrode and scattering region are > attached > > with this mail for your kind review. > > > > Sincerely, > > Savy > > > -- > Yuefei Huang > Graduate Student > Department of Material Science and NanoEngineering > Rice University > email: yuefei.hu...@rice.edu > phone: +1-832-499-9169 > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
