[Pw_forum] GIPAW potential for C and N

[Ari P Seitsonen]

Dear Jones et al,

   VERY short summary at the bottom of:

http://www-int.impmc.upmc.fr/~software/gipaw/instructions.html

     Greetings from Zurich,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935

On Sat, 21 Nov 2009, Jones Tsz-Kai Wan wrote:

> Dear Ari,
>
> Thanks for the information. Regarding this, I want to generate NC
> GIPAW potential myself, but I can't see any example/doc in the
> atomic_doc directory. Do you (all any user) know how I can generate
> GIPAW PP using the atomic code?
>
> Regards,
>
> Jones
>
>
> On Fri, Nov 20, 2009 at 5:16 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi> wrote:
>>
>> Dear Gregor and Jones Wan,
>>
>>   This is indeed the case: Currently the GIPAW code is implemented only
>> for norm-conserving pseudo potentials. The extension to
>> ultra-soft/Vanderbilt pp's is planned but not yet performed.
>>
>>     Greetings,
>>
>>        apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>>
>> On Fri, 20 Nov 2009, Gregor Mali wrote:
>>
>>> Dear Jones,
>>>
>>> as far as I know, GIPAW module within Quantum Espresso currently works
>>> only with norm-conserving pseudopotentials.
>>>
>>> Best regards.
>>>
>>> Gregor Mali
>>>
>>> National Institute of Chemistry
>>> Ljubljana
>>>
>>>
>>>> -----Original Message-----
>>>> From: pw_forum-bounces at pwscf.org
>>>> [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Jones Tsz-Kai Wan
>>>> Sent: 20. november 2009 4:35
>>>> To: PWSCF Forum
>>>> Subject: [Pw_forum] GIPAW potential for C and N
>>>>
>>>> Dear pwscf/gipaw users
>>>>
>>>> I'm trying to calculate the magnetic response of nitrogen
>>>> vacancy in diamond. The PPs available at the GIPAW page
>>>> "http://www-int.impmc.upmc.fr/~software/gipaw/index.html" are
>>>> norn-conserving but I require ultrasoft PPs. I'm trying to
>>>> generate US GIPAW potential myself but there is no GIPAW
>>>> example under the "atomic_doc" library. Can anyone send me
>>>> his/her GIPAW PP input (preferably of C and N, of course) so
>>>> that I can generate it myself?
>>>>
>>>> Regards,
>>>>
>>>> Jones Wan
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