[Pw_forum] time-in-CPMD

[ashkan shekaari]

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.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Crystal space group

[GAO Zhe]

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 - 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"  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  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 - 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"  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@pwscf.org
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

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Crystal space group

[Paolo Giannozzi]

>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  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 - 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"  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@pwscf.org
> 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
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Crystal space group

[GAO Zhe]

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 - 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"  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@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Crystal space group

[Uttam Paliwal]

Hi
 how to provide crustal space group number (eg 216 for zinc blende type)
instead of *ibrav* lebel.
--
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum