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

&INPUTPP
                  prefix = 'C6H6' ,
                 fileout = '/home/MS70/rolly/cpmd/C6H6/C6H6_cp3' ,
                  output = 'xsf' ,
                  outdir = '/home/MS70/rolly/cpmd/C6H6/' ,
               ldynamics = .TRUE. ,
                 nframes = 3000 ,
        atomic_number(1) = 12.010700d0 , 
        atomic_number(2) = 1.007940d0 ,
                     ndr = 53 ,
/
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