Re: [SIESTA-L] Error interpretation:Total charge in occupied basis states different from valence charge

Hi, You have a number of errors in your input file: -- The atomic number of C is 6, not 12 -- For C and N, the d orbital should have n=3 -- For H the p orbital should have n=2 I hope this helps. You must have made changes to Simune's files... Alberto - El 2 de Feb de 2022, a las 09:49, K

[SIESTA-L] Error interpretation:Total charge in occupied basis states different from valence charge

Dear List I am trying to optimize an organic molecule (cation) with DZP basis and GGA psf available freely from the Simune. My input is attached very below to this mail. Can any one tell why the program crashed even when I used Simunes' well tested DZP basis and PSF files? Simune: Are you able t