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/)
