[QE-users] Too few elements found when running virtual_v2.x potential

Zhao Yuan Leong z.leong at sheffield.ac.uk
Mon Dec 17 17:34:19 CET 2018

Dear All,

I'm not sure if I'm doing it correctly, but I have run Jingyang's
virtual_v2.x to generate a FeCo VCA potential from the potentials on the QE
website (names below in postscript). I'm trying to perform a SCF run
on PWSCF v.6.3 (compiled from the latest version on GIT) to test this
potential out, changing the potential file in xx.scf.in to
NewPotential.UPF, and the element to Xx (as this is the value used in the
potential file itself).

I am getting this error message in return "Error in arraytorealdp.  Too few
elements found". To try and fix this, I changed ntyp=1 to ntyp=2. This did
not solve the problem.

Could anyone please help/advise what this issue might be related to? Should
I post the contents of my input file here?

Many thanks,

1) Co.rel-pz-spn-kjpaw_psl.0.3.1.UPF and Fe.rel-pz-spn-kjpaw_psl.0.2.1.UPF

LEONG Zhaoyuan Ph.D M.Eng AMInstP IoM3
Dept. of Materials Science and Engineering,
University of Sheffield,
Sir Robert Hadfield Building, Mappin St.,
Sheffield, S1 3JD, UK.

Please note that I do not expect replies outside of your office hours.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181217/6876807d/attachment.html>

More information about the users mailing list