Dear Alex, dear all, I spent too much time on this, but you likely have a quick explanation. Entering icharg=+1 in the CONTRL of the input file is not taken into account in the output: the charge is arbitrarily changed to 0, with the consequence of a problem with MULT (which is consistently changed from 1 to 2, with an odd number of electrons, indeed, for icharge =0). The structure is made of two covalent components (NH4+ and a neutral cage) and is globally cationic. The complete file is attached. Thanks for your possible help and time. Regards. Remi
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[ INPUTOUTPUT ] combined Input and output data
Thu Aug 31 '17 10:25pm
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