Re: [Pw_forum] Effective mass calculation- Reg.

[pboulet]

I do not know… It is written:TODO: Quantum Espresso
but perhaps it is done.

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : 
pascal.bou...@univ-amu.fr 




> Le 28 déc. 2017 à 14:32, pboulet  a écrit :
> 
> Hello,
> 
> You may try the emc program and look at this page:
> https://github.com/afonari/emc 
> 
> HTH
> Pascal
> 
> 
>> Le 28 déc. 2017 à 11:12, Sudha Priyanka > > a écrit :
>> 
>> Dear QE Experts,
>> How to calculate effective mass of holes and electrons from the band 
>> structure? Is there any software or tool to find out this parameter from the 
>> band structure? Please assists me step by step.
>> 
>> 
>> With warm regards
>> Sudha Priyanka G
>> Assistant Professor,
>> Lady Doak College,
>> Madurai, Tamilnadu, India.
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>> http://pwscf.org/mailman/listinfo/pw_forum
> 
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Re: [Pw_forum] Effective mass calculation- Reg.

[Sudha Priyanka]

Dear Pascal,
Is it suitable for Quantum Espresso??

With warm regards
Sudha Priyanka G
Assistant Professor,
Lady Doak College,
Madurai, Tamilnadu, India.

On Thu, Dec 28, 2017 at 5:32 AM, pboulet  wrote:

> Hello,
>
> You may try the emc program and look at this page:
> https://github.com/afonari/emc
>
> HTH
> Pascal
>
>
> Le 28 déc. 2017 à 11:12, Sudha Priyanka  a
> écrit :
>
> Dear QE Experts,
> How to calculate effective mass of holes and electrons from the band
> structure? Is there any software or tool to find out this parameter from
> the band structure? Please assists me step by step.
>
>
> With warm regards
> Sudha Priyanka G
> Assistant Professor,
> Lady Doak College,
> Madurai, Tamilnadu, India.
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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Re: [Pw_forum] Effective mass calculation- Reg.

[pboulet]

Hello,

You may try the emc program and look at this page:
https://github.com/afonari/emc 

HTH
Pascal


> Le 28 déc. 2017 à 11:12, Sudha Priyanka  a écrit :
> 
> Dear QE Experts,
> How to calculate effective mass of holes and electrons from the band 
> structure? Is there any software or tool to find out this parameter from the 
> band structure? Please assists me step by step.
> 
> 
> With warm regards
> Sudha Priyanka G
> Assistant Professor,
> Lady Doak College,
> Madurai, Tamilnadu, India.
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

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[Pw_forum] Effective mass calculation- Reg.

[Sudha Priyanka]

Dear QE Experts,
How to calculate effective mass of holes and electrons from the band
structure? Is there any software or tool to find out this parameter from
the band structure? Please assists me step by step.


With warm regards
Sudha Priyanka G
Assistant Professor,
Lady Doak College,
Madurai, Tamilnadu, India.
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Re: [Pw_forum] effective mass calculation

[alberto]

Hi,
I continue the discussion about calculate effective carrier masses. During
my search on web, I found a script named 'pw_nscf_2_EIGENVAL' in this page
https://www.mail-archive.com/pw_forum@pwscf.org/msg27908.html. Has anyone
tried it?


regards

Al

2016-12-28 17:00 GMT+01:00 alberto :

> Hi,
> I would calculate effective carrier masses at level SR-DFT and at the
> level SOC-DFT. It's possible with quantum espresso?
> On web I found only a script for VASP or CRYSTAL
>
>
> regards
>
> Al
>
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[Pw_forum] effective mass calculation

[alberto]

Hi,
I would calculate effective carrier masses at level SR-DFT and at the level
SOC-DFT. It's possible with quantum espresso?
On web I found only a script for VASP or CRYSTAL


regards

Al
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