Hi all, Found my careless mistakes, cppp.x demands atomic_number instead of atomic mass.
It works okay! On 10/15/2016 02:28 PM, Rolly Ng wrote: > Dear cp.x users, > > I have completed my first cp simulation with benzene and its output > with cppp.x to produce an axfs file. > > The geometry at ground state looks okay and the starting atomic > position was copied from a previous pw.x run with 'relax'. > > My question with the cp.x output is that the axfs file seems not > carrying the correct atomic type info? The carbon atom was > miss-identified as Mg? > > How can I correct my problem? > > Best, > Rolly > -- PhD. Research Fellow, Dept. of Physics & Materials Science, City University of Hong Kong Tel: +852 3442 4000 Fax: +852 3442 0538 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
