[Pw_forum] Pw_forum Digest, Vol 36, Issue 38
Thaneshwor Kaloni
tkaloni at gmail.com
Mon Jun 14 19:27:19 CEST 2010
Dear All,
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?
Thaneshwor Kaloni
PhD student
SNBNCBS
kolkata
www.bose.res.in
On Mon, Jun 14, 2010 at 7:05 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: PP for Rhenium (vicky singh)
> 2. Re: PP for Rhenium (vicky singh)
> 3. Re: PP for Rhenium (Stefano Baroni)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 14 Jun 2010 17:44:10 +0530
> From: vicky singh <kirtinandan07 at gmail.com>
> Subject: Re: [Pw_forum] PP for Rhenium
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTinhfUtGcagDubXszyGcYDHWjB62xMnAcEsEEXtq at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Thanks a lot.
> vickysingh
>
> On Mon, Jun 14, 2010 at 4:22 PM, Stefano Baroni <baroni at sissa.it> wrote:
>
> > you use an xc functional different from the one that used to generate the
> > pseudopotential, hence "us at your own risk". this issue has been
> dscussed
> > many time on this forum in the past, I believe ... SB
> >
> > On Jun 14, 2010, at 12:19 PM, vicky singh wrote:
> >
> > Hi
> > Thank you very much. but sorry i could not understand
> > "Use - at your own risk - input variable input_dft to force the
> usage
> > of the DFT you like. "
> > can you please help.
> >
> > regards
> >
> > vickysingh
> > Research student
> > Bangalore
> >
> >
> > On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi <
> giannozz at democritos.it>wrote:
> >
> >>
> >> On Jun 14, 2010, at 8:24 , vicky singh wrote:
> >>
> >> >
> >> > from readpp : error # 3
> >> > inconsistent DFT read
> >>
> >> From the user guie:
> >> "10.1.0.6 .x stops with inconsistent DFT error
> >> As a rule, the flavor of DFT used in the calculation should be the
> >> same as the one used
> >> in the generation of pseudopotentials, which should all be
> >> generated using the same flavor
> >> of DFT. This is actually enforced: the type of DFT is read from
> >> pseudopotential files and it
> >> is checked that the same DFT is read from all PPs. If this does not
> >> hold, the code stops
> >> with the above error message. Use - at your own risk - input
> >> variable input_dft to force
> >> the usage of the DFT you like."
> >>
> >> > Research student
> >>
> >> ...and searching the documentation in case of errors is not part of
> >> research, is that true?
> >> ---
> >> Paolo Giannozzi, Dept of Physics, University of Udine
> >> via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > ---
> > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
> Trieste
> > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> > stefanobaroni (skype)
> >
> > La morale est une logique de l'action comme la logique est une morale de
> la
> > pens?e - Jean Piaget
> >
> > Please, if possible, don't send me MS Word or PowerPoint attachments
> > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
> >
> >
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
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> ------------------------------
>
> Message: 2
> Date: Mon, 14 Jun 2010 17:48:34 +0530
> From: vicky singh <kirtinandan07 at gmail.com>
> Subject: Re: [Pw_forum] PP for Rhenium
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTiniR2YygRLAdV9vG3z-_xGHbNPeWlSQwe4pQMoY at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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.
>
> regards
> vicky singh
>
> On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli <
> giuseppe.mattioli at mlib.ism.cnr.it> wrote:
>
> > Dear vickysingh
> > It means that you are forcing the code to use a PP generated by using
> some
> > xc
> > functional as a PP generated by using a different xc functional. You do
> it
> > at
> > your own risk because it is, in principle, wrong, and can lead to
> > unpredictable (and not acknowledged by the community) results. If you
> know
> > what are you doing, you can force a given xc functional by means of the
> > input_dft keyword. Look into your myespresso/Doc/INPUT_PW.txt file to
> gain
> > further insight...
> > Hope this helps
> > Giuseppe
> >
> > On Monday 14 June 2010 12:19:05 vicky singh wrote:
> > > Hi
> > > Thank you very much. but sorry i could not understand
> > > "Use - at your own risk - input variable input_dft to force the
> > usage
> > > of the DFT you like. "
> > > can you please help.
> > >
> > > regards
> > >
> > > vickysingh
> > > Research student
> > > Bangalore
> > >
> > > On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi
> > <giannozz at democritos.it>wrote:
> > > > On Jun 14, 2010, at 8:24 , vicky singh wrote:
> > > > > from readpp : error # 3
> > > > > inconsistent DFT read
> > > >
> > > > From the user guie:
> > > > "10.1.0.6 .x stops with inconsistent DFT error
> > > > As a rule, the flavor of DFT used in the calculation should be the
> > > > same as the one used
> > > > in the generation of pseudopotentials, which should all be
> > > > generated using the same flavor
> > > > of DFT. This is actually enforced: the type of DFT is read from
> > > > pseudopotential files and it
> > > > is checked that the same DFT is read from all PPs. If this does not
> > > > hold, the code stops
> > > > with the above error message. Use - at your own risk - input
> > > > variable input_dft to force
> > > > the usage of the DFT you like."
> > > >
> > > > > Research student
> > > >
> > > > ...and searching the documentation in case of errors is not part of
> > > > research, is that true?
> > > > ---
> > > > Paolo Giannozzi, Dept of Physics, University of Udine
> > > > via delle Scienze 208, 33100 Udine, Italy
> > > > Phone +39-0432-558216, fax +39-0432-558222
> > > >
> > > >
> > > >
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et ?gaux en droits. Les distinctions sociales
> > ne peuvent ?tre fond?es que sur l'utilit? commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la libert?,
> > la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> > ********************************************************
> >
> > Giuseppe Mattioli
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > v. Salaria Km 29,300 - C.P. 10
> > I 00016 - Monterotondo Stazione (RM)
> > Tel + 39 06 90672836 - Fax +39 06 90672316
> > E-mail: <giuseppe.mattioli at ism.cnr.it>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 3
> Date: Mon, 14 Jun 2010 15:20:53 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] PP for Rhenium
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <3A0C1F48-7CC2-4D35-BB0C-4F3EDAF19614 at sissa.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> three possibilities:
> 1) use the XC functional used to generate the PP you have
> 2) generate a PP with the XC functional you want
> 3) ask somebody else to do (2) for you
> SB
>
> On Jun 14, 2010, at 2:18 PM, vicky singh wrote:
>
> > 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.
> >
> > regards
> > vicky singh
> >
> > On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli <
> giuseppe.mattioli at mlib.ism.cnr.it> wrote:
> > Dear vickysingh
> > It means that you are forcing the code to use a PP generated by using
> some xc
> > functional as a PP generated by using a different xc functional. You do
> it at
> > your own risk because it is, in principle, wrong, and can lead to
> > unpredictable (and not acknowledged by the community) results. If you
> know
> > what are you doing, you can force a given xc functional by means of the
> > input_dft keyword. Look into your myespresso/Doc/INPUT_PW.txt file to
> gain
> > further insight...
> > Hope this helps
> > Giuseppe
> >
> > On Monday 14 June 2010 12:19:05 vicky singh wrote:
> > > Hi
> > > Thank you very much. but sorry i could not understand
> > > "Use - at your own risk - input variable input_dft to force the
> usage
> > > of the DFT you like. "
> > > can you please help.
> > >
> > > regards
> > >
> > > vickysingh
> > > Research student
> > > Bangalore
> > >
> > > On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi
> > <giannozz at democritos.it>wrote:
> > > > On Jun 14, 2010, at 8:24 , vicky singh wrote:
> > > > > from readpp : error # 3
> > > > > inconsistent DFT read
> > > >
> > > > From the user guie:
> > > > "10.1.0.6 .x stops with inconsistent DFT error
> > > > As a rule, the flavor of DFT used in the calculation should be the
> > > > same as the one used
> > > > in the generation of pseudopotentials, which should all be
> > > > generated using the same flavor
> > > > of DFT. This is actually enforced: the type of DFT is read from
> > > > pseudopotential files and it
> > > > is checked that the same DFT is read from all PPs. If this does not
> > > > hold, the code stops
> > > > with the above error message. Use - at your own risk - input
> > > > variable input_dft to force
> > > > the usage of the DFT you like."
> > > >
> > > > > Research student
> > > >
> > > > ...and searching the documentation in case of errors is not part of
> > > > research, is that true?
> > > > ---
> > > > Paolo Giannozzi, Dept of Physics, University of Udine
> > > > via delle Scienze 208, 33100 Udine, Italy
> > > > Phone +39-0432-558216, fax +39-0432-558222
> > > >
> > > >
> > > >
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et ?gaux en droits. Les distinctions sociales
> > ne peuvent ?tre fond?es que sur l'utilit? commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la libert?,
> > la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> > ********************************************************
> >
> > Giuseppe Mattioli
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > v. Salaria Km 29,300 - C.P. 10
> > I 00016 - Monterotondo Stazione (RM)
> > Tel + 39 06 90672836 - Fax +39 06 90672316
> > E-mail: <giuseppe.mattioli at ism.cnr.it>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
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>
> End of Pw_forum Digest, Vol 36, Issue 38
> ****************************************
>
--
###################################
******************************************
Thaneshwor Prashad Kaloni
TWAS-BOSE FELLOW /JRF
S N Bose national Centre for Basic Sciences
Kolkata 700098,
INDIA
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