This error is related to the bad description of AtomicCoordinatesAndAtomicSpecies block in your input file.
%endblock must be presented after including related information in each block of SIESTA input file. In your case, you should have the below structure in the input file: *%block AtomicCoordinatesAndAtomicSpecies* . . . *the block information* . . . *%endblock AtomicCoordinatesAndAtomicSpecies* Best regards, Azar On Mon, Jun 12, 2017 at 5:33 AM, Esmaeil Farajpour Bonab < [email protected]> wrote: > Dear All, > > I am trying to optimize a molecular complex system using Siesta code but > unfortunately I got an error as following: > > ERROR > > FDF module: fdf_read: %endblock AtomicCoordinatesAndAtomicSpecies not > found in INPUT_TMP.43931 > > File: fdf.F90 > Line: 1020 > ************************************************************* > Stopping Program > > I wonder if someone gives me any suggestion to fix this problem. > > Regards, > Esmaeil. >
