[Pw_forum] virtual crystal approximation

[Yue-Wen Fang]

Hi, Vasudevan,

How did you solve this problem? Could anyone give some suggestions? Thanks.

Bests
Fang

2014-06-18 12:26 GMT+08:00 vasudevan m.v <vasudev.tcr at gmail.com>:

> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161110/3f42f921/attachment.html>