Dear All siesta users!
I have some random(?) errors.With the same input fdf file, it ran successfully, but due to lack of time, it didn't converge well. So, I just start over using the same fdf file with increased time. ( I didn't restart from the previous run). But, this time, unexpected error occurs.
<error> No species found!!! ERROR STOP from Node: 0I checked the fdf.log and realized my input was not written, instead all default values with Number_of_species = 0 were written in fdf.log (It makes the error)
When I used the same fdf, my input fdf was read correctly and ran well. But, when I tried later, my input couldn't be read. I attached my fdf file and fdf.log file. In advance, I appreciate any help. Kyoung Kweon
#FDF: Opened INPUT_TMP.448218659 for input. Unit: 12 fdf-debug 0 # Default value SystemName # Default value SystemLabel siesta # Default value WriteXML T # Default value alloc_report_level 0 # Default value xc.functional LDA # Default value xc.authors PZ # Default value MM.Cutoff 30.00000000 Bohr # Default value MM.UnitsEnergy eV # Default value MM.UnitsDistance Ang # Default value WriteIonPlotFiles F # Default value Atom.Debug.KB.Generation F # Default value user-basis F # Default value user-basis-netcdf F # Default value ReparametrizePseudos F # Default value Restricted.Radial.Grid T # Default value Rmax.Radial.Grid 0.000000000 # Default value PAO.BasisSize standard # Default value PAO.BasisType split # Default value PAO.SoftDefault F # Default value PAO.SoftInnerRadius 0.9000000000 # Default value PAO.SoftPotential 40.00000000 # Default value PAO.SplitNorm 0.1500000000 # Default value PAO.SplitNormH -1.000000000 # Default value Number_of_species 0 # Default value
Graphene.fdf
Description: application/vnd.fdf
