Dear SIESTA users, I don't know if this issue has been reported before but it seems that a systematic error happens when using DENCHAR on output files produced by the SIESTA 4.1-b1 version.An exemple of the error message is the following : At line 116 of file /cluster/apps/siesta-4.1-b1/Util/Denchar/Src/../../../Src/radial.f (unit = 11, file = 'Ga.ion')Fortran runtime error: Bad integer for item 1 in list input By comparison with the *.ion files generated with early version of siesta (3.2 or 4.0b-485), one additionnal line appears in the ion file of the 4.1-b1 version. # LDA+U projectors:_____________
I don't know why I have this new line when moving from an early version of SIESTA to a more recent one. Also, I didn't use LDA+U correction in my calculations. I removed this line of comment from all my ion files and then denchar works properly. Regards, David David "Pocket" Cornil Research fellowLaboratory for Chemistry of Novel Materials (CMN)University of Mons20 Place du Parc7000 Mons BELGIUM
