Dear SIESTA users, I try to use mprop to calculate the PDOS of a large system (almost 800 atoms). ./mprop -s 0.02 -n 1000 -m -10 -M 10 pdos
This is my .mpr file: cis DOS Hydrogen-1s H_1s Carbon-2p C_2p Nitrogen-2p N_2p Oxygen-2p O_2p Phosphorous-3p P_3p However, I always got this error: Using smearing parameter: 0.020 Using 1000 points in energy range cis.WFSX ... At line 103 of file mprop.f90 (unit = 72, file = 'cis.WFSX') Fortran runtime error: I/O past end of record on unformatted file I don't know what the problem is for this WFSX file. Could anybody help me? Thank you in advance.
