[Pw_forum] Pw_forum Digest, Vol 113, Issue 23

Tue Dec 27 10:20:22 CET 2016

Dear all

I need PAW pseudopotential for Mn . unfortunately, There is not this type 
for Mn in web site. how can I obtain this ?

-----Original Message-----
From: pw_forum-request at pwscf.org
To: pw_forum at pwscf.org
Date: Sat, 24 Dec 2016 12:00:02 +0100
Subject: Pw_forum Digest, Vol 113, Issue 23

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Today's Topics:

   1. Re: Crystal space group (GAO Zhe)
   2. Re: Crystal space group (Paolo Giannozzi)
   3. Re: Crystal space group (GAO Zhe)
   4. time-in-CPMD (ashkan shekaari)

----------------------------------------------------------------------

Message: 1
Date: Fri, 23 Dec 2016 22:12:07 +0800 (CST)
From: "GAO Zhe" <flux_ray12 at 163.com [mailto:flux_ray12%40163.com]>
Subject: Re: [Pw_forum] Crystal space group
To: "PWSCF Forum" <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID: <22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12 at 163.com 
[mailto:22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12%40163.com]>
Content-Type: text/plain; charset="gbk"

Hi, Paliwal,

You may use the small tool - spacegroup - in ELK package to convert space 
group number to ibrav=0 + CELL_PARAMETERS set.
Or, you could also choose the small code - cif2cell - to complete the space 
group number to the format PWscf uses.
Kind Regards,

--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251

At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com 
[mailto:uttamphy%40gmail.com]> wrote:

Hi

 how to provide crustal space group number (eg 216 for zinc blende type) 
instead of ibrav lebel.

--

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Message: 2
Date: Fri, 23 Dec 2016 15:42:49 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com 
[mailto:p.giannozzi%40gmail.com]>
Subject: Re: [Pw_forum] Crystal space group
To: PWSCF Forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID:
   <CAPMgbCsCci3ST+evQcTcbhOjS-toSE17e3oy+7pw0phtT6k-Jg at mail.gmail.com 
[mailto:CAPMgbCsCci3ST%2BevQcTcbhOjS-toSE17e3oy%2B7pw0phtT6k-Jg%40mail.gmail.com]>
Content-Type: text/plain; charset="utf-8"

>From the Doc/release-notes file:
----
New in 5.1.1 version:
[..]
  * Added possibility to provide structure via space-group number and
    Wyckoff positions
---
(5.1.1 was released 2 years ago). Related variables are "space_group" and
the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the
documentation

On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com 
[mailto:flux_ray12%40163.com]> wrote:

> Hi, Paliwal,
>
> You may use the small tool - *spacegroup* - in ELK package to convert
> space group number to ibrav=0 + CELL_PARAMETERS set.
> Or, you could also choose the small code - *cif2cell* - to complete the
> space group number to the format PWscf uses.
> Kind Regards,
>
> --
> GAO Zhe, Dr.,
> Research Engineer,
> Gypsum Activity R&D - Asia,
> Saint-Gobain Research Shanghai Co., Ltd.,
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,
> Tel: +86-21-5475-7251 <+86%2021%205475%207251>
>
> At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com 
[mailto:uttamphy%40gmail.com]> wrote:
>
>
> Hi
>  how to provide crustal space group number (eg 216 for zinc blende type)
> instead of *ibrav* lebel.
> --
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org [mailto:Pw_forum%40pwscf.org]
> http://pwscf.org/mailman/listinfo/pw_forum 
[http://pwscf.org/mailman/listinfo/pw_forum]
>

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Message: 3
Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST)
From: "GAO Zhe" <flux_ray12 at 163.com [mailto:flux_ray12%40163.com]>
Subject: Re: [Pw_forum] Crystal space group
To: "PWSCF Forum" <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID: <5790f99e.fb20.1592c510805.Coremail.flux_ray12 at 163.com 
[mailto:5790f99e.fb20.1592c510805.Coremail.flux_ray12%40163.com]>
Content-Type: text/plain; charset="gbk"

Hi, Paolo,

Thank you very much.
I really did not notice this change in versions.
Best Regards,

--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251

At 2016-12-23 22:42:49, "Paolo Giannozzi" <p.giannozzi at gmail.com 
[mailto:p.giannozzi%40gmail.com]> wrote:

>From the Doc/release-notes file:
----
New in 5.1.1 version:
[..]
  * Added possibility to provide structure via space-group number and
    Wyckoff positions
---

(5.1.1 was released 2 years ago). Related variables are "space_group" and 
the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the 
documentation

On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com 
[mailto:flux_ray12%40163.com]> wrote:

Hi, Paliwal,

You may use the small tool - spacegroup - in ELK package to convert space 
group number to ibrav=0 + CELL_PARAMETERS set.
Or, you could also choose the small code - cif2cell - to complete the space 
group number to the format PWscf uses.
Kind Regards,

--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251

At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com 
[mailto:uttamphy%40gmail.com]> wrote:

Hi

 how to provide crustal space group number (eg 216 for zinc blende type) 
instead of ibrav lebel.

--

_______________________________________________
Pw_forum mailing list
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http://pwscf.org/mailman/listinfo/pw_forum 
[http://pwscf.org/mailman/listinfo/pw_forum]

--

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Message: 4
Date: Sat, 24 Dec 2016 09:51:59 +0330
From: ashkan shekaari <shekaari at gmail.com [mailto:shekaari%40gmail.com]>
Subject: [Pw_forum] time-in-CPMD
To: pw_forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID:
   <CAGchC0u8jeCD_fsCDx+T5KPWFRKgjQFfwikyOrSjiTn-A8f_4A at mail.gmail.com 
[mailto:CAGchC0u8jeCD_fsCDx%2BT5KPWFRKgjQFfwikyOrSjiTn-A8f_4A%40mail.gmail.com]>
Content-Type: text/plain; charset="utf-8"

Dear Nicola Marzari,
Is it sensible to perform a CPMD simulation in a time duration of about 300
fs?
How such a parameter should be determined?

Regards,
Ashkan

*Ashkan Shekaari*
Plasma Physics Research Center
Science and Research Branch
I A U, 14778-93855 Tehran, Iran.
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