Found my careless mistakes, cppp.x demands atomic_number instead of
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?
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
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