[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
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[Pw_forum] Virtual crystal approximation?

[wangwei]

Dear all,
Whether or not the PWSCF package can calculate by??virtual crystal 
approximation for doped material?
Thanks a lot.
?
wangwei,
Southeast University, P. R. China


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[Pw_forum] Virtual crystal approximation?

[Lorenzo Paulatto]

In data 29 aprile 2009 alle ore 12:11:04, wangwei  
 ha scritto:
> Whether or not the PWSCF package can calculate by??virtual crystal  
> approximation for doped material?

Dear Wangwei,
there is the virtual.x utility in the upftools directory of QE  
distribution that can be used to generate virtual pseudopotential, it's  
not very tested nor very mantained, as it is not used very often, but as  
far as I know it works. Please have a look at the mailing list archives  
here  
  
where the usage of virtual.x has been discussed extensively.

regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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  http://saveitalianbrains.wordpress.com/

[Pw_forum] virtual crystal approximation

[Abdullah N. Albarakati]

Dear QE experts,

Can we use virtual crystal approximation method with Quantum Espresso codes 
(pw.x)?

If yes, How?

Thank you in advance

Dr. Abdullah
Umm Al-Qura University
Saudi Arabia



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Re: [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 :

> 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@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Yue-Wen FANG, PhD student
East China Normal University , China
Japan Fine Ceramics Center, Japan
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Re: [Pw_forum] virtual crystal approximation

[Federico Iori]

Hi. 

I am not an expert of VCA, but if you google it as, "virtual crystal 
approximation quantum espresso" for example, I presume you can find some clues 
at least. 

Hope this helps. 

Federico. 


Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


- Mensaje original -

De: "Abdullah N. Albarakati"  
Para: "PWSCF Forum ‎[pw_forum@pwscf.org]‎"  
Enviados: Jueves, 8 de Diciembre 2016 16:13:06 
Asunto: [Pw_forum] virtual crystal approximation 


Dear QE experts, 

Can we use virtual crystal approximation method with Quantum Espresso codes 
(pw.x)? 

If yes, How? 

Thank you in advance 

Dr. Abdullah 
Umm Al-Qura University 
Saudi Arabia 



This email and any files transmitted with it are confidential and intended 
solely for the use of the individual or entity to whom they are addressed. If 
you have received this email in error please notify Email System Administrator 
(e_ad...@uqu.edu.sa ) . Please note that any views or opinions presented in 
this email are solely those of the author and do not necessarily represent 
those of the Umm Al-Qura University. Finally, the recipient should check this 
email and any attachments for the presence of viruses. The Information 
Technology and Technical Support Center of Umm Al-Qura University accepts no 
liability for any damage caused by any virus transmitted by this email. 

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