Re: [Pw_forum] SOC pseudopotential

2017-12-05 Thread Marrazzo Antimo 
Have a look at http://www.pseudo-dojo.org/ , you can regenerate them fully 
relativistic using the ONCV code as Lorenzo suggested.  Most of them have non 
linear core corrections, though.
HTH


Antimo Marrazzo
Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)

Sent from a small mobile phone...

Il giorno 5 dic 2017, alle ore 15:27, Eliya Asmani 
mailto:eliya6...@gmail.com>> ha scritto:

Dear Vahid,

Thank you for your guidance.
It contains NC fully relativistic PS for many elements. But unfortunately It 
doesn't have any thing for W.

Best
Eliya

On Tue, Dec 5, 2017 at 2:14 AM, Vahid Askarpour 
mailto:vh261...@dal.ca>> wrote:
The website http://theossrv1.epfl.ch/Main/Pseudopotentials has untested NC 
fully relativistic PSP for both PBE and PZ (LDA). They are in the files 
rel-pbe.0.3.1.tgz and rel-pz.0.3.1.tgz.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada


On Dec 4, 2017, at 12:00 PM, Eliya Asmani 
mailto:eliya6...@gmail.com>> wrote:

Dear Lorenzo,

Thanks for your reply.

I want to calculate optical properties and it is important to consider SOC in 
our calculations. About norm-conserving pseudopotential, I'm not sure. But I 
don't know why it is usually used the norm-conserving PP. I would be glad 
somebody can give me  any suggestions about it.

Best,
Eliya Asmani,

School of Physics, Institute for Research in Fundamental Sciences (IPM)
 Tehran, Iran



On Mon, Dec 4, 2017 at 11:21 AM, Lorenzo Paulatto 
mailto:paul...@gmail.com>> wrote:
> I would like to perform calculations for w and Te with SOC effect. I
> could not find full relativistic _normconserving_ pseudopotential for
> them.

Hello,
why do you need this specific combination? I cannot think of any code
that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the
main author of both.

That said, I was able to re-generate some of the SG15-ONCV
pseudopotentials (which are norm-conserving) with the full-relativistic
version of the ONCV code, without too much hassle, just spending a day
reading the documentation and testing.

Disclaimer!
Please note that:
1. I am in no way related to the SG15 library or the ONCV code
2. I do not have time to support every code in the world.

Please do NOT ask ME for help on this subject, I won't provide any.

kind regards


> As I know in PSlibrary, we can make  just for  Ultrasoft and PAW
> pseudopotentials.
>
> Can someone quid me to find it?
>
> Eliya Asmani,
> Postdoctoral Researcher
> School of Physics, Institute for Research in Fundamental Sciences (IPM)
> Tehran, Iran
>
>
>
>
> ___
> Pw_forum mailing list
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>

--
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Re: [Pw_forum] SOC pseudopotential

2017-12-05 Thread Vahid Askarpour 
Dear Eliya,

Those PSPs were generated with the atomic code. I guess users can generate 
their own PSPs if they are not readily available.

Cheers,

Vahid

On Dec 5, 2017, at 3:06 AM, Eliya Asmani 
mailto:eliya6...@gmail.com>> wrote:

Dear Vahid,

Thank you for your guidance.
It contains NC fully relativistic PS for many elements. But unfortunately It 
doesn't have any thing for W.

Best
Eliya

On Tue, Dec 5, 2017 at 2:14 AM, Vahid Askarpour 
mailto:vh261...@dal.ca>> wrote:
The website http://theossrv1.epfl.ch/Main/Pseudopotentials has untested NC 
fully relativistic PSP for both PBE and PZ (LDA). They are in the files 
rel-pbe.0.3.1.tgz and rel-pz.0.3.1.tgz.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada


On Dec 4, 2017, at 12:00 PM, Eliya Asmani 
mailto:eliya6...@gmail.com>> wrote:

Dear Lorenzo,

Thanks for your reply.

I want to calculate optical properties and it is important to consider SOC in 
our calculations. About norm-conserving pseudopotential, I'm not sure. But I 
don't know why it is usually used the norm-conserving PP. I would be glad 
somebody can give me  any suggestions about it.

Best,
Eliya Asmani,

School of Physics, Institute for Research in Fundamental Sciences (IPM)
 Tehran, Iran



On Mon, Dec 4, 2017 at 11:21 AM, Lorenzo Paulatto 
mailto:paul...@gmail.com>> wrote:
> I would like to perform calculations for w and Te with SOC effect. I
> could not find full relativistic _normconserving_ pseudopotential for
> them.

Hello,
why do you need this specific combination? I cannot think of any code
that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the
main author of both.

That said, I was able to re-generate some of the SG15-ONCV
pseudopotentials (which are norm-conserving) with the full-relativistic
version of the ONCV code, without too much hassle, just spending a day
reading the documentation and testing.

Disclaimer!
Please note that:
1. I am in no way related to the SG15 library or the ONCV code
2. I do not have time to support every code in the world.

Please do NOT ask ME for help on this subject, I won't provide any.

kind regards


> As I know in PSlibrary, we can make  just for  Ultrasoft and PAW
> pseudopotentials.
>
> Can someone quid me to find it?
>
> Eliya Asmani,
> Postdoctoral Researcher
> School of Physics, Institute for Research in Fundamental Sciences (IPM)
> Tehran, Iran
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>

--
Lorenzo Paulatto - Paris
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[Pw_forum] How to fix angles in VC-Relax?

2017-12-05 Thread David Foster 
Dear Users,I am working on a bulk which axes are not orthogonal. I want to 
relax only axes and fix the angels. Which version of "cell_dofree" is proper 
for this issue?

Regards
 
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[Pw_forum] pw2casino + SOC

2017-12-05 Thread Eliya Asmani 
Dear all,

I have used pw.x -pw2casino in order to extract  wavefunctions. Now I want
to add spin-orbit coupling to my calculations, but I get error like this

*** Process received signal ***
Signal: Segmentation fault (11)
Signal code: Address not mapped (1)
Failing at address: (nil)

How can I obtain the coefficients of plane waves with SOC?

Eliya Asmani,
Postdoctoral Researcher
School of Physics, Institute for Research in Fundamental Sciences (IPM)
Tehran, Iran
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Re: [Pw_forum] SOC pseudopotential

2017-12-05 Thread Eliya Asmani 
Dear Vahid,

Thank you for your guidance.
It contains NC fully relativistic PS for many elements. But unfortunately
It doesn't have any thing for W.

Best
Eliya

On Tue, Dec 5, 2017 at 2:14 AM, Vahid Askarpour  wrote:

> The website http://theossrv1.epfl.ch/Main/Pseudopotentials has untested
> NC fully relativistic PSP for both PBE and PZ (LDA). They are in the files
> rel-pbe.0.3.1.tgz and rel-pz.0.3.1.tgz.
>
> Cheers,
>
> Vahid
>
> Vahid Askarpour
> Department of Physics and Atmospheric Science
> Dalhousie University,
> Halifax, NS, Canada
>
>
> On Dec 4, 2017, at 12:00 PM, Eliya Asmani  wrote:
>
> Dear Lorenzo,
>
> Thanks for your reply.
>
> I want to calculate optical properties and it is important to consider SOC
> in our calculations. About norm-conserving pseudopotential, I'm not sure.
> But I don't know why it is usually used the norm-conserving PP. I would be
> glad somebody can give me  any suggestions about it.
>
> Best,
> Eliya Asmani,
>
> School of Physics, Institute for Research in Fundamental Sciences (IPM)
>  Tehran, Iran
>
>
>
> On Mon, Dec 4, 2017 at 11:21 AM, Lorenzo Paulatto 
> wrote:
>
>> > I would like to perform calculations for w and Te with SOC effect. I
>> > could not find full relativistic _normconserving_ pseudopotential for
>> > them.
>>
>> Hello,
>> why do you need this specific combination? I cannot think of any code
>> that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the
>> main author of both.
>>
>> That said, I was able to re-generate some of the SG15-ONCV
>> pseudopotentials (which are norm-conserving) with the full-relativistic
>> version of the ONCV code, without too much hassle, just spending a day
>> reading the documentation and testing.
>>
>> Disclaimer!
>> Please note that:
>> 1. I am in no way related to the SG15 library or the ONCV code
>> 2. I do not have time to support every code in the world.
>>
>> Please do NOT ask ME for help on this subject, I won't provide any.
>>
>> kind regards
>>
>>
>> > As I know in PSlibrary, we can make  just for  Ultrasoft and PAW
>> > pseudopotentials.
>> >
>> > Can someone quid me to find it?
>> >
>> > Eliya Asmani,
>> > Postdoctoral Researcher
>> > School of Physics, Institute for Research in Fundamental Sciences (IPM)
>> > Tehran, Iran
>> >
>> >
>> >
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum@pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>>
>> --
>> Lorenzo Paulatto - Paris
>> ___
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>
>
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>
>
>
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