Re: [QE-users] DOS and PDOS not same

[Shishir Timilsena]

thanks it worked..

On Thu, Mar 7, 2019 at 3:52 PM Lorenzo Paulatto  wrote:

> On 3/7/19 4:30 AM, Shishir Timilsena wrote:
> > just tried it..didnt work
> >
> apologies, it looks like I did not remember correctly,
> did you try not using tetrahedra occupation in nscf?
>
>
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Re: [QE-users] DOS and PDOS not same

[Lorenzo Paulatto]

On 3/7/19 4:30 AM, Shishir Timilsena wrote:

just tried it..didnt work


apologies, it looks like I did not remember correctly,
did you try not using tetrahedra occupation in nscf?


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Re: [QE-users] DOS and PDOS not same

[Shishir Timilsena]

just tried it..didnt work

On Thu, Mar 7, 2019 at 4:51 AM Lorenzo Paulatto  wrote:

> I think it would be faster, and less work for me, if you just tried to
> recompute the projwfc using a degauss multiplied by 13.6
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Wed, 6 Mar 2019, 16:47 Shishir Timilsena, 
> wrote:
>
>> but i get same dos and pdos for this given
>>
>> On Wed, Mar 6, 2019 at 5:17 PM Lorenzo Paulatto 
>> wrote:
>>
>>> unfortunately, the parameter degauss is in Ry in dos.x but in eV in
>>> projwfc.x
>>>
>>> hope this helps
>>>
>>> On 3/5/19 3:19 PM, Shishir Timilsena wrote:
>>> > DOS and Total PDOS arent same...can i get any help???
>>> >
>>> >
>>> > Shishir Timilsena
>>> > St. Xavier's College
>>> > Kathamandu, Nepal
>>> >
>>> > On Mon, Mar 4, 2019 at 8:32 PM Shishir Timilsena <
>>> expressgu...@gmail.com
>>> > > wrote:
>>> >
>>> > DOS and Total PDOS arent same...can i get any help
>>> >
>>> >
>>> > ___
>>> > users mailing list
>>> > users@lists.quantum-espresso.org
>>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>>> >
>>>
>>> --
>>> Lorenzo Paulatto - Paris
>>> ___
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Re: [QE-users] DOS and PDOS not same

[Lorenzo Paulatto]

I think it would be faster, and less work for me, if you just tried to
recompute the projwfc using a degauss multiplied by 13.6

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

On Wed, 6 Mar 2019, 16:47 Shishir Timilsena,  wrote:

> but i get same dos and pdos for this given
>
> On Wed, Mar 6, 2019 at 5:17 PM Lorenzo Paulatto  wrote:
>
>> unfortunately, the parameter degauss is in Ry in dos.x but in eV in
>> projwfc.x
>>
>> hope this helps
>>
>> On 3/5/19 3:19 PM, Shishir Timilsena wrote:
>> > DOS and Total PDOS arent same...can i get any help???
>> >
>> >
>> > Shishir Timilsena
>> > St. Xavier's College
>> > Kathamandu, Nepal
>> >
>> > On Mon, Mar 4, 2019 at 8:32 PM Shishir Timilsena <
>> expressgu...@gmail.com
>> > > wrote:
>> >
>> > DOS and Total PDOS arent same...can i get any help
>> >
>> >
>> > ___
>> > users mailing list
>> > users@lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>>
>> --
>> Lorenzo Paulatto - Paris
>> ___
>> users mailing list
>> users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
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Re: [QE-users] DOS and PDOS not same

[Shishir Timilsena]

but i get same dos and pdos for this given

On Wed, Mar 6, 2019 at 5:17 PM Lorenzo Paulatto  wrote:

> unfortunately, the parameter degauss is in Ry in dos.x but in eV in
> projwfc.x
>
> hope this helps
>
> On 3/5/19 3:19 PM, Shishir Timilsena wrote:
> > DOS and Total PDOS arent same...can i get any help???
> >
> >
> > Shishir Timilsena
> > St. Xavier's College
> > Kathamandu, Nepal
> >
> > On Mon, Mar 4, 2019 at 8:32 PM Shishir Timilsena  > > wrote:
> >
> > DOS and Total PDOS arent same...can i get any help
> >
> >
> > ___
> > users mailing list
> > users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
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dos.in
Description: Binary data


ta.nscf.in
Description: Binary data


ta.scf.in
Description: Binary data


pdos.in
Description: Binary data
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Re: [QE-users] DOS and PDOS not same

[Lorenzo Paulatto]

unfortunately, the parameter degauss is in Ry in dos.x but in eV in 
projwfc.x


hope this helps

On 3/5/19 3:19 PM, Shishir Timilsena wrote:

DOS and Total PDOS arent same...can i get any help???


Shishir Timilsena
St. Xavier's College
Kathamandu, Nepal

On Mon, Mar 4, 2019 at 8:32 PM Shishir Timilsena > wrote:


DOS and Total PDOS arent same...can i get any help


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Lorenzo Paulatto - Paris
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Re: [QE-users] DOS and PDOS not same

[dv009200]

In projwfc.x the tetrahedron method for occupations is presently not
implemented (but in dos.x it is). Maybe that could be the reason for the
difference? You could try the nscf calculation with another option for the
occupation parameter (or even leave it out).

Regards

Dominik

M.Sc. Dominik Voigt
PhD Student Münster University of Applied Sciences
Email: dv009...@fh-muenster.de

> DOS and Total PDOS arent same...can i get any help???
>
>
> Shishir Timilsena
> St. Xavier's College
> Kathamandu, Nepal
>
> On Mon, Mar 4, 2019 at 8:32 PM Shishir Timilsena 
> wrote:
>
>> DOS and Total PDOS arent same...can i get any help
>>
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