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<div>Dear all</div>
<div> </div>
<div>I need PAW pseudopotential for Mn . unfortunately, There is not this
type for Mn in web site. how can I obtain this ?</div>
<div> </div>
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px;
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">-----Original
Message-----<br />
From: pw_forum-request@pwscf.org<br />
To: pw_forum@pwscf.org<br />
Date: Sat, 24 Dec 2016 12:00:02 +0100<br />
Subject: Pw_forum Digest, Vol 113, Issue 23<br />
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Today's Topics:<br />
<br />
1. Re: Crystal space group (GAO Zhe)<br />
2. Re: Crystal space group (Paolo Giannozzi)<br />
3. Re: Crystal space group (GAO Zhe)<br />
4. time-in-CPMD (ashkan shekaari)<br />
<br />
<br />
----------------------------------------------------------------------<br />
<br />
Message: 1<br />
Date: Fri, 23 Dec 2016 22:12:07 +0800 (CST)<br />
From: "GAO Zhe" <<a href="mailto:flux_ray12%40163.com">
flux_ray12@163.com</a>><br />
Subject: Re: [Pw_forum] Crystal space group<br />
To: "PWSCF Forum" <<a href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br />
Message-ID: <<a
href="mailto:22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12%40163.com">
22e4bfaf.f4b6.1592c064c8c.Coremail.flux_ray12@163.com</a>><br />
Content-Type: text/plain; charset="gbk"<br />
<br />
Hi, Paliwal,<br />
<br />
You may use the small tool - spacegroup - in ELK package to convert space
group number to ibrav=0 + CELL_PARAMETERS set.<br />
Or, you could also choose the small code - cif2cell - to complete the space
group number to the format PWscf uses.<br />
Kind Regards,<br />
<br />
<br />
--<br />
GAO Zhe, Dr.,<br />
Research Engineer,<br />
Gypsum Activity R&D - Asia,<br />
Saint-Gobain Research Shanghai Co., Ltd.,<br />
<br />
No. 55, Wenjing-road, Minhang-district, Shanghai, China,<br />
Tel: +86-21-5475-7251<br />
<br />
<br />
At 2016-12-23 16:10:48, "Uttam Paliwal" <<a
href="mailto:uttamphy%40gmail.com">uttamphy@gmail.com</a>> wrote:<br />
<br />
<br />
<br />
Hi<br />
<br />
how to provide crustal space group number (eg 216 for zinc blende
type) instead of ibrav lebel.<br />
<br />
--<br />
<br />
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Message: 2<br />
Date: Fri, 23 Dec 2016 15:42:49 +0100<br />
From: Paolo Giannozzi <<a href="mailto:p.giannozzi%40gmail.com">
p.giannozzi@gmail.com</a>><br />
Subject: Re: [Pw_forum] Crystal space group<br />
To: PWSCF Forum <<a href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br />
Message-ID:<br />
<<a
href="mailto:CAPMgbCsCci3ST%2BevQcTcbhOjS-toSE17e3oy%2B7pw0phtT6k-Jg%40mail.gmail.com">
CAPMgbCsCci3ST+evQcTcbhOjS-toSE17e3oy+7pw0phtT6k-Jg@mail.gmail.com</a>
><br />
Content-Type: text/plain; charset="utf-8"<br />
<br />
>From the Doc/release-notes file:<br />
----<br />
New in 5.1.1 version:<br />
[..]<br />
* Added possibility to provide structure via space-group number
and<br />
Wyckoff positions<br />
---<br />
(5.1.1 was released 2 years ago). Related variables are
"space_group" and<br />
the "crystal_sg" option for ATOMIC_POSITIONS. They are explained
in the<br />
documentation<br />
<br />
On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <<a
href="mailto:flux_ray12%40163.com">flux_ray12@163.com</a>> wrote:<br />
<br />
> Hi, Paliwal,<br />
><br />
> You may use the small tool - *spacegroup* - in ELK package to
convert<br />
> space group number to ibrav=0 + CELL_PARAMETERS set.<br />
> Or, you could also choose the small code - *cif2cell* - to complete
the<br />
> space group number to the format PWscf uses.<br />
> Kind Regards,<br />
><br />
> --<br />
> GAO Zhe, Dr.,<br />
> Research Engineer,<br />
> Gypsum Activity R&D - Asia,<br />
> Saint-Gobain Research Shanghai Co., Ltd.,<br />
> No. 55, Wenjing-road, Minhang-district, Shanghai, China,<br />
> Tel: +86-21-5475-7251 <+86%2021%205475%207251><br />
><br />
> At 2016-12-23 16:10:48, "Uttam Paliwal" <<a
href="mailto:uttamphy%40gmail.com">uttamphy@gmail.com</a>> wrote:<br />
><br />
><br />
> Hi<br />
> how to provide crustal space group number (eg 216 for zinc blende
type)<br />
> instead of *ibrav* lebel.<br />
> --<br />
><br />
><br />
><br />
><br />
><br />
> _______________________________________________<br />
> Pw_forum mailing list<br />
> <a href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a><br />
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">
http://pwscf.org/mailman/listinfo/pw_forum</a><br />
><br />
<br />
<br />
<br />
--<br />
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
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Message: 3<br />
Date: Fri, 23 Dec 2016 23:33:45 +0800 (CST)<br />
From: "GAO Zhe" <<a href="mailto:flux_ray12%40163.com">
flux_ray12@163.com</a>><br />
Subject: Re: [Pw_forum] Crystal space group<br />
To: "PWSCF Forum" <<a href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br />
Message-ID: <<a
href="mailto:5790f99e.fb20.1592c510805.Coremail.flux_ray12%40163.com">
5790f99e.fb20.1592c510805.Coremail.flux_ray12@163.com</a>><br />
Content-Type: text/plain; charset="gbk"<br />
<br />
Hi, Paolo,<br />
<br />
Thank you very much.<br />
I really did not notice this change in versions.<br />
Best Regards,<br />
<br />
<br />
<br />
--<br />
GAO Zhe, Dr.,<br />
Research Engineer,<br />
Gypsum Activity R&D - Asia,<br />
Saint-Gobain Research Shanghai Co., Ltd.,<br />
<br />
No. 55, Wenjing-road, Minhang-district, Shanghai, China,<br />
Tel: +86-21-5475-7251<br />
<br />
<br />
At 2016-12-23 22:42:49, "Paolo Giannozzi" <<a
href="mailto:p.giannozzi%40gmail.com">p.giannozzi@gmail.com</a>>
wrote:<br />
<br />
>From the Doc/release-notes file:<br />
----<br />
New in 5.1.1 version:<br />
[..]<br />
* Added possibility to provide structure via space-group number
and<br />
Wyckoff positions<br />
---<br />
<br />
(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<br />
<br />
<br />
On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <<a
href="mailto:flux_ray12%40163.com">flux_ray12@163.com</a>> wrote:<br />
<br />
Hi, Paliwal,<br />
<br />
You may use the small tool - spacegroup - in ELK package to convert space
group number to ibrav=0 + CELL_PARAMETERS set.<br />
Or, you could also choose the small code - cif2cell - to complete the space
group number to the format PWscf uses.<br />
Kind Regards,<br />
<br />
<br />
--<br />
GAO Zhe, Dr.,<br />
Research Engineer,<br />
Gypsum Activity R&D - Asia,<br />
Saint-Gobain Research Shanghai Co., Ltd.,<br />
<br />
No. 55, Wenjing-road, Minhang-district, Shanghai, China,<br />
Tel: +86-21-5475-7251<br />
<br />
<br />
At 2016-12-23 16:10:48, "Uttam Paliwal" <<a
href="mailto:uttamphy%40gmail.com">uttamphy@gmail.com</a>> wrote:<br />
<br />
<br />
<br />
Hi<br />
<br />
how to provide crustal space group number (eg 216 for zinc blende
type) instead of ibrav lebel.<br />
<br />
--<br />
<br />
<br />
<br />
<br />
<br />
<br />
<br />
<br />
<br />
<br />
_______________________________________________<br />
Pw_forum mailing list<br />
<a href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a><br />
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">
http://pwscf.org/mailman/listinfo/pw_forum</a><br />
<br />
<br />
<br />
<br />
--<br />
<br />
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
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<br />
Message: 4<br />
Date: Sat, 24 Dec 2016 09:51:59 +0330<br />
From: ashkan shekaari <<a href="mailto:shekaari%40gmail.com">
shekaari@gmail.com</a>><br />
Subject: [Pw_forum] time-in-CPMD<br />
To: pw_forum <<a href="mailto:pw_forum%40pwscf.org">pw_forum@pwscf.org</a>
><br />
Message-ID:<br />
<<a
href="mailto:CAGchC0u8jeCD_fsCDx%2BT5KPWFRKgjQFfwikyOrSjiTn-A8f_4A%40mail.gmail.com">
CAGchC0u8jeCD_fsCDx+T5KPWFRKgjQFfwikyOrSjiTn-A8f_4A@mail.gmail.com</a>
><br />
Content-Type: text/plain; charset="utf-8"<br />
<br />
Dear Nicola Marzari,<br />
Is it sensible to perform a CPMD simulation in a time duration of about
300<br />
fs?<br />
How such a parameter should be determined?<br />
<br />
<br />
Regards,<br />
Ashkan<br />
<br />
*Ashkan Shekaari*<br />
Plasma Physics Research Center<br />
Science and Research Branch<br />
I A U, 14778-93855 Tehran, Iran.<br />
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End of Pw_forum Digest, Vol 113, Issue 23<br />
*****************************************</div>
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