diff --git a/src/ccs_fit/scripts/jsonTotable.py b/src/ccs_fit/scripts/jsonTotable.py index ff2e3cd..8102ad7 100644 --- a/src/ccs_fit/scripts/jsonTotable.py +++ b/src/ccs_fit/scripts/jsonTotable.py @@ -36,7 +36,7 @@ def asecalcTotable(jsonfile, scale=10, table="CCS.table"): [ f.write( "\n {} {} {} {}".format( - index + 1, elem, tb.eval_energy(elem), -1 * tb.eval_force(elem) + index + 1, elem, tb.eval_energy(elem), tb.eval_force(elem) ) ) for index, elem in enumerate(r)