Re: [Pw_forum] Access Charge Value

2017-07-28 Thread Rajesh 
Dear Prof.  Paulatto,
Thank you for your response.

On Fri, Jul 28, 2017 at 4:39 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> No, this quantity does not exist in plane waves simulations. But you can
> use projwfc.x to have one of the many possible definitions.
>
> Hth
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 27 Jul 2017 8:23 a.m., "Rajesh"  wrote:
>
>> Dear users
>> How can I access value of charge on individual atoms in a system with
>> ionic bond character from the pw.x output files?
>>
>>
>> Thanks.
>> Rajesh
>>
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Re: [Pw_forum] Access Charge Value

2017-07-28 Thread Lorenzo Paulatto 
No, this quantity does not exist in plane waves simulations. But you can
use projwfc.x to have one of the many possible definitions.

Hth

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 27 Jul 2017 8:23 a.m., "Rajesh"  wrote:

> Dear users
> How can I access value of charge on individual atoms in a system with
> ionic bond character from the pw.x output files?
>
>
> Thanks.
> Rajesh
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Access Charge Value

2017-07-27 Thread Rajesh 
Dear users
How can I access value of charge on individual atoms in a system with ionic
bond character from the pw.x output files?


Thanks.
Rajesh
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