[QE-users] Calculating Potential Energy Profile

[Dan Gil]

Hi,

I would like to calculate the potential energy profile along the z-axis of
a system.

I am using pp.x, but I am running into an error: "namelist plot not found
or invalid, exiting"

I realize this is a fairly common error but I wasn't yet able to find the
reason for this problem...

Here is my input:
- - - - -
 &inputpp
                      prefix = 'pwscf' ,
                      outdir = 'bulkQuartz/' ,
                     filplot = 'tmpFP' ,
                    plot_num = 1,
 /
 &plot
                       nfile = 1 ,
                   weight(1) = 1.0,
                       iflag = 1,
                     fileout = 'tmpFileout',
                       e1(1) = 0,
                       e1(2) = 0,
                       e1(3) = 1,
                       x0(1) = 0,
                       x0(2) = 0,
                       x0(3) = 0,
                          nx = 2,
 /

- - - - -

Best Regards,

Dan Gil
PhD Candidate
Department of Chemical and Biomolecular Engineering
Case Western Reserve University

_______________________________________________
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users