[Pw_forum] virtual crystal approximation

[vasudevan m.v]

Dear users

I am doing some calculations on bimetallic clusters of Rh and Cu.

1)  Is it a good idea to use the virtual crystal approximation (VCA) in
these systems, because Rh and Cu are not so similar elements ?

2) When I tried to create a pseudo potential for virtual atom using the
virtual.x utility in upftools, it give the following error

 Generate the UPF pseudopotential for a virtual atom
 combining two pseudopootentials in UPF format

  Input PP file #  1 in UPF format > Cu.pbe-dn-rrkjus_psl.0.2.UPF
  IOS=            0           1           4
  Reading pseudopotential file in UPF format...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from scan_begin : error #         1
     No HEADER block
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Attempting to use an MPI routine before initializing MPICH

I am using QE version 4.3.2. Two PP's which I want to mix are
Cu.pbe-dn-rrkjus_psl.0.2.UPF and Rh.pbe-spn-rrkjus_psl.0.2.3.UPF

It will be a great help if somebody shed light on this issue.

With regards
Vasudevan M V
Student (PhD)
TSU
JNCASR
Bangalore
India
PIN 560064
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140618/33fa918b/attachment.html>