Dear All,<br>I have total energy of graphite, I need to calculate the cohesive energy of the system, for that I need to calculate the energy of single carbon atom, so would any one help me?<br>Thaneshwor Kaloni<br>PhD student<br>
SNBNCBS<br>kolkata<br><a href="http://www.bose.res.in">www.bose.res.in</a> <br><br><div class="gmail_quote">On Mon, Jun 14, 2010 at 7:05 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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Today's Topics:<br>
<br>
1. Re: PP for Rhenium (vicky singh)<br>
2. Re: PP for Rhenium (vicky singh)<br>
3. Re: PP for Rhenium (Stefano Baroni)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 14 Jun 2010 17:44:10 +0530<br>
From: vicky singh <<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</a>><br>
Subject: Re: [Pw_forum] PP for Rhenium<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTinhfUtGcagDubXszyGcYDHWjB62xMnAcEsEEXtq@mail.gmail.com">AANLkTinhfUtGcagDubXszyGcYDHWjB62xMnAcEsEEXtq@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Thanks a lot.<br>
vickysingh<br>
<br>
On Mon, Jun 14, 2010 at 4:22 PM, Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>> wrote:<br>
<br>
> you use an xc functional different from the one that used to generate the<br>
> pseudopotential, hence "us at your own risk". this issue has been dscussed<br>
> many time on this forum in the past, I believe ... SB<br>
><br>
> On Jun 14, 2010, at 12:19 PM, vicky singh wrote:<br>
><br>
> Hi<br>
> Thank you very much. but sorry i could not understand<br>
> "Use - at your own risk - input variable input_dft to force the usage<br>
> of the DFT you like. "<br>
> can you please help.<br>
><br>
> regards<br>
><br>
> vickysingh<br>
> Research student<br>
> Bangalore<br>
><br>
><br>
> On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
><br>
>><br>
>> On Jun 14, 2010, at 8:24 , vicky singh wrote:<br>
>><br>
>> ><br>
>> > from readpp : error # 3<br>
>> > inconsistent DFT read<br>
>><br>
>> From the user guie:<br>
>> "10.1.0.6 .x stops with inconsistent DFT error<br>
>> As a rule, the flavor of DFT used in the calculation should be the<br>
>> same as the one used<br>
>> in the generation of pseudopotentials, which should all be<br>
>> generated using the same flavor<br>
>> of DFT. This is actually enforced: the type of DFT is read from<br>
>> pseudopotential files and it<br>
>> is checked that the same DFT is read from all PPs. If this does not<br>
>> hold, the code stops<br>
>> with the above error message. Use - at your own risk - input<br>
>> variable input_dft to force<br>
>> the usage of the DFT you like."<br>
>><br>
>> > Research student<br>
>><br>
>> ...and searching the documentation in case of errors is not part of<br>
>> research, is that true?<br>
>> ---<br>
>> Paolo Giannozzi, Dept of Physics, University of Udine<br>
>> via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
><br>
> ---<br>
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br>
> <a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) /<br>
> stefanobaroni (skype)<br>
><br>
> La morale est une logique de l'action comme la logique est une morale de la<br>
> pens?e - Jean Piaget<br>
><br>
> Please, if possible, don't send me MS Word or PowerPoint attachments<br>
> Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
><br>
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Message: 2<br>
Date: Mon, 14 Jun 2010 17:48:34 +0530<br>
From: vicky singh <<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</a>><br>
Subject: Re: [Pw_forum] PP for Rhenium<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTiniR2YygRLAdV9vG3z-_xGHbNPeWlSQwe4pQMoY@mail.gmail.com">AANLkTiniR2YygRLAdV9vG3z-_xGHbNPeWlSQwe4pQMoY@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Now what is the right method. how to get the required PP of Rhenium i mean<br>
xc functional with pbe approximation. i need the result which has to have<br>
the reliability. is there any way out.<br>
<br>
regards<br>
vicky singh<br>
<br>
On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli <<br>
<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>> wrote:<br>
<br>
> Dear vickysingh<br>
> It means that you are forcing the code to use a PP generated by using some<br>
> xc<br>
> functional as a PP generated by using a different xc functional. You do it<br>
> at<br>
> your own risk because it is, in principle, wrong, and can lead to<br>
> unpredictable (and not acknowledged by the community) results. If you know<br>
> what are you doing, you can force a given xc functional by means of the<br>
> input_dft keyword. Look into your myespresso/Doc/INPUT_PW.txt file to gain<br>
> further insight...<br>
> Hope this helps<br>
> Giuseppe<br>
><br>
> On Monday 14 June 2010 12:19:05 vicky singh wrote:<br>
> > Hi<br>
> > Thank you very much. but sorry i could not understand<br>
> > "Use - at your own risk - input variable input_dft to force the<br>
> usage<br>
> > of the DFT you like. "<br>
> > can you please help.<br>
> ><br>
> > regards<br>
> ><br>
> > vickysingh<br>
> > Research student<br>
> > Bangalore<br>
> ><br>
> > On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi<br>
> <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
> > > On Jun 14, 2010, at 8:24 , vicky singh wrote:<br>
> > > > from readpp : error # 3<br>
> > > > inconsistent DFT read<br>
> > ><br>
> > > From the user guie:<br>
> > > "10.1.0.6 .x stops with inconsistent DFT error<br>
> > > As a rule, the flavor of DFT used in the calculation should be the<br>
> > > same as the one used<br>
> > > in the generation of pseudopotentials, which should all be<br>
> > > generated using the same flavor<br>
> > > of DFT. This is actually enforced: the type of DFT is read from<br>
> > > pseudopotential files and it<br>
> > > is checked that the same DFT is read from all PPs. If this does not<br>
> > > hold, the code stops<br>
> > > with the above error message. Use - at your own risk - input<br>
> > > variable input_dft to force<br>
> > > the usage of the DFT you like."<br>
> > ><br>
> > > > Research student<br>
> > ><br>
> > > ...and searching the documentation in case of errors is not part of<br>
> > > research, is that true?<br>
> > > ---<br>
> > > Paolo Giannozzi, Dept of Physics, University of Udine<br>
> > > via delle Scienze 208, 33100 Udine, Italy<br>
> > > Phone +39-0432-558216, fax +39-0432-558222<br>
> > ><br>
> > ><br>
> > ><br>
> > > _______________________________________________<br>
> > > Pw_forum mailing list<br>
> > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> --<br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et ?gaux en droits. Les distinctions sociales<br>
> ne peuvent ?tre fond?es que sur l'utilit? commune<br>
> - Article 2 - Le but de toute association politique<br>
> est la conservation des droits naturels et<br>
> imprescriptibles de l'homme. Ces droits sont la libert?,<br>
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
> ********************************************************<br>
><br>
> Giuseppe Mattioli<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> v. Salaria Km 29,300 - C.P. 10<br>
> I 00016 - Monterotondo Stazione (RM)<br>
> Tel + 39 06 90672836 - Fax +39 06 90672316<br>
> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 14 Jun 2010 15:20:53 +0200<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>
Subject: Re: [Pw_forum] PP for Rhenium<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:3A0C1F48-7CC2-4D35-BB0C-4F3EDAF19614@sissa.it">3A0C1F48-7CC2-4D35-BB0C-4F3EDAF19614@sissa.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
three possibilities:<br>
1) use the XC functional used to generate the PP you have<br>
2) generate a PP with the XC functional you want<br>
3) ask somebody else to do (2) for you<br>
SB<br>
<br>
On Jun 14, 2010, at 2:18 PM, vicky singh wrote:<br>
<br>
> Now what is the right method. how to get the required PP of Rhenium i mean xc functional with pbe approximation. i need the result which has to have the reliability. is there any way out.<br>
><br>
> regards<br>
> vicky singh<br>
><br>
> On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>> wrote:<br>
> Dear vickysingh<br>
> It means that you are forcing the code to use a PP generated by using some xc<br>
> functional as a PP generated by using a different xc functional. You do it at<br>
> your own risk because it is, in principle, wrong, and can lead to<br>
> unpredictable (and not acknowledged by the community) results. If you know<br>
> what are you doing, you can force a given xc functional by means of the<br>
> input_dft keyword. Look into your myespresso/Doc/INPUT_PW.txt file to gain<br>
> further insight...<br>
> Hope this helps<br>
> Giuseppe<br>
><br>
> On Monday 14 June 2010 12:19:05 vicky singh wrote:<br>
> > Hi<br>
> > Thank you very much. but sorry i could not understand<br>
> > "Use - at your own risk - input variable input_dft to force the usage<br>
> > of the DFT you like. "<br>
> > can you please help.<br>
> ><br>
> > regards<br>
> ><br>
> > vickysingh<br>
> > Research student<br>
> > Bangalore<br>
> ><br>
> > On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi<br>
> <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
> > > On Jun 14, 2010, at 8:24 , vicky singh wrote:<br>
> > > > from readpp : error # 3<br>
> > > > inconsistent DFT read<br>
> > ><br>
> > > From the user guie:<br>
> > > "10.1.0.6 .x stops with inconsistent DFT error<br>
> > > As a rule, the flavor of DFT used in the calculation should be the<br>
> > > same as the one used<br>
> > > in the generation of pseudopotentials, which should all be<br>
> > > generated using the same flavor<br>
> > > of DFT. This is actually enforced: the type of DFT is read from<br>
> > > pseudopotential files and it<br>
> > > is checked that the same DFT is read from all PPs. If this does not<br>
> > > hold, the code stops<br>
> > > with the above error message. Use - at your own risk - input<br>
> > > variable input_dft to force<br>
> > > the usage of the DFT you like."<br>
> > ><br>
> > > > Research student<br>
> > ><br>
> > > ...and searching the documentation in case of errors is not part of<br>
> > > research, is that true?<br>
> > > ---<br>
> > > Paolo Giannozzi, Dept of Physics, University of Udine<br>
> > > via delle Scienze 208, 33100 Udine, Italy<br>
> > > Phone +39-0432-558216, fax +39-0432-558222<br>
> > ><br>
> > ><br>
> > ><br>
> > > _______________________________________________<br>
> > > Pw_forum mailing list<br>
> > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> --<br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et ?gaux en droits. Les distinctions sociales<br>
> ne peuvent ?tre fond?es que sur l'utilit? commune<br>
> - Article 2 - Le but de toute association politique<br>
> est la conservation des droits naturels et<br>
> imprescriptibles de l'homme. Ces droits sont la libert?,<br>
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
> ********************************************************<br>
><br>
> Giuseppe Mattioli<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> v. Salaria Km 29,300 - C.P. 10<br>
> I 00016 - Monterotondo Stazione (RM)<br>
> Tel + 39 06 90672836 - Fax +39 06 90672316<br>
> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
---<br>
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br>
<a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<br>
<br>
La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget<br>
<br>
Please, if possible, don't send me MS Word or PowerPoint attachments<br>
Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br>###################################<br>******************************************<br>Thaneshwor Prashad Kaloni<br>TWAS-BOSE FELLOW /JRF<br>S N Bose national Centre for Basic Sciences<br>
Kolkata 700098,<br>INDIA<br>