[Pw_forum] How to calculate DOS at the Fermi Energy?
On Apr 13, 2011, at 10:37 , r s wrote: > running of the pw.x code with following document as input file: > [...] > occupations='smearing', smearing= 'mp', degauss= 0.02 , > [...] > and then, running of the pw.x code with tetrahedra occupation: > [...] > for calculation of total Dos, running of the dos.x code with below > text: > [...] > now for calculation of density of state at fermi energy, i call > pp.x code with following input file: > [...] > but after running, the code says: > [...] > from local_dos : error # 1 > guassian broadening needed first of all: it says "gaussian broadening needed". Error message may not be optimally clear, but they are not misspelled, usually. pp.x reads the data file produced by the second pw.x run, which overwrites the contents of the data file written in the first pw.x run. So pp.x sees tetrahedra and tetrahedra are not implemented for the calculation of local dos. The value of the gaussian broadening taken in input by dos.x is used by dos.x and cannot propagate to other codes (dos.x does not change the data file produced by pw.x). By the way: it doesn't make sense to perform calculations with tetrahedra (useful for DOS) and throw the results away by using gaussian broadening for DOS P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Spectra from GW and TDDFPT
Thanks for your recommendation and reply, mohsen and Giuseppe. So, Giuseppe, i
understand what 's your meaning is
that the GWW and TDDFPT in QE distribution (4.3) can be used for different
purposes, but they are both accurate in their fields. In addition, they both
have the advantage of efficient computation speed becuase they used different
method from the tranditional methods. Is it?
Thanks again.
Jiayu
> Pw_forum at pwscf.org
From: Giuseppe Mattioli <giuseppe.matti...@mlib.ism.cnr.it>
Subject: Re: [Pw_forum] Spectra from GW and TDDFPT
To: pw_forum at pwscf.org
Message-ID: <201104131432.02080.giuseppe.mattioli at mlib.ism.cnr.it>
Content-Type: text/plain; charset="utf-8"
And, practically speaking, you can obtain corrected (i.e., quasiparticle)
eigenvalues by using GWW, and absorption spectra by using turbo_lanczos, that
is, the GW and TDDFPT current implementations that you find embedded into the
QE (4.3) distribution. Within the above limitations, the computational cost
of both methods can be considered rather low.
HTH
Giuseppe
On Wednesday 13 April 2011 13:59:50 mohsen modaresi wrote:
> Dear Jiayu Dai,
> Prof. R. Godby is one of the most famous scientist who worked on many-body
> theory. i think this lecture should be help full for you.
> {Many-Body Theory and DFT / TDDFT
> Rex Godby"
> http://docs.google.com/viewer?a=v=cache:gBMHk9QaO3cJ:www.tddft.org/TDDFT2
>006/2006tddft/docs/school/Godby.pdf+TDDFT+and+GW=en=bl=ADGEESiq
>9Au0dGZsFvyPUtLL9nEaPg44xzN8NzkJiiguvyAdyTFUpucP8XOKWMyrKammwPLMDfQZncmtgoh8
>NA-PFsRKaUxsRnrdbFId7a7dW2mkkOHqrr4TFgpalZC775KF1njtbF4p=AHIEtbTLv5XgSx5
>m0wfXO3sMV7vzJlgOtg=1
>
> Hope it helps,
>
>
> 2011/4/13 jiayudai
>
> > Dear users,
> >
> > It is well known that GW method can give much more accurate band gap
> > since it considers many body interaction, and thus it can give more
> > accurate optical properties. What i am thinking is that what's the
> > difference between the optical properties from TDDFPT and GW. I mean,
> > TDDFPT has the same accuracy as the GW method? or what's the advantage of
> > TDDFPT over the GW except the computationl cost?
> >
> > Thanks a lot.
> >
> > Jiayu
> >
> >
> > ---
> > Jiayu Dai
> > Department of PhysicsNational University of Defense Technology,
> > Changsha, 410073, P R China
> > -
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[Pw_forum] npool in nscf calculation
Hi, How should I set up npool for nscf? Shall I use an integer which is divided exactly by the number of K_POINTS in scf or an integer which is divided exactly by the number of k points along the k-path I choose for the band structure? Shu NCSU PHD Physics On Wed, Apr 13, 2011 at 1:40 PM, Paolo Giannozzi wrote: > > On Apr 13, 2011, at 14:10 , Eduardo Ariel Menendez Proupin wrote: > > > Does it makes sense to use npool in a non self consistent calculation > > (for DOS) with pw.x ? > > it should - P. > > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. 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 > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/6030fc62/attachment.htm
[Pw_forum] npool in nscf calculation
On Apr 13, 2011, at 14:10 , Eduardo Ariel Menendez Proupin wrote: > Does it makes sense to use npool in a non self consistent calculation > (for DOS) with pw.x ? it should - P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Spectra from GW and TDDFPT
Dear Jiayu
Yes, it is. With only one additional warning: the TDDFPT code works only at
Gamma (and fixed occupations). It is not designed to deal with periodic
systems where you need k-points, but (in my experience) it works well with
molecules.
On Wednesday 13 April 2011 15:20:59 jiayudai wrote:
> Thanks for your recommendation and reply, mohsen and Giuseppe. So,
> Giuseppe, i understand what 's your meaning is that the GWW and TDDFPT in
> QE distribution (4.3) can be used for different purposes, but they are
> both accurate in their fields. In addition, they both have the advantage of
> efficient computation speed becuase they used different method from the
> tranditional methods. Is it?
>
> Thanks again.
>
> Jiayu
>
> > Pw_forum at pwscf.org
>
> From: Giuseppe Mattioli
> Subject: Re: [Pw_forum] Spectra from GW and TDDFPT
> To: pw_forum at pwscf.org
> Message-ID: <201104131432.02080.giuseppe.mattioli at mlib.ism.cnr.it>
> Content-Type: text/plain; charset="utf-8"
>
>
> And, practically speaking, you can obtain corrected (i.e., quasiparticle)
> eigenvalues by using GWW, and absorption spectra by using turbo_lanczos,
> that is, the GW and TDDFPT current implementations that you find embedded
> into the QE (4.3) distribution. Within the above limitations, the
> computational cost of both methods can be considered rather low.
> HTH
>
> Giuseppe
>
> On Wednesday 13 April 2011 13:59:50 mohsen modaresi wrote:
> > Dear Jiayu Dai,
> > Prof. R. Godby is one of the most famous scientist who worked on
> > many-body theory. i think this lecture should be help full for you.
> > {Many-Body Theory and DFT / TDDFT
> > Rex Godby"
> > http://docs.google.com/viewer?a=v=cache:gBMHk9QaO3cJ:www.tddft.org/TDDF
> >T2
> > 006/2006tddft/docs/school/Godby.pdf+TDDFT+and+GW=en=bl=ADGEE
> >Siq
> > 9Au0dGZsFvyPUtLL9nEaPg44xzN8NzkJiiguvyAdyTFUpucP8XOKWMyrKammwPLMDfQZncmtg
> >oh8
> > NA-PFsRKaUxsRnrdbFId7a7dW2mkkOHqrr4TFgpalZC775KF1njtbF4p=AHIEtbTLv5Xg
> >Sx5 m0wfXO3sMV7vzJlgOtg=1
> >
> > Hope it helps,
> >
> >
> > 2011/4/13 jiayudai
> >
> > > Dear users,
> > >
> > > It is well known that GW method can give much more accurate band gap
> > > since it considers many body interaction, and thus it can give more
> > > accurate optical properties. What i am thinking is that what's the
> > > difference between the optical properties from TDDFPT and GW. I mean,
> > > TDDFPT has the same accuracy as the GW method? or what's the advantage
> > > of TDDFPT over the GW except the computationl cost?
> > >
> > > Thanks a lot.
> > >
> > > Jiayu
> > >
> > >
> > > ---
> > > Jiayu Dai
> > > Department of PhysicsNational University of Defense Technology,
> > > Changsha, 410073, P R China
> > > -
--
- 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 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail:
[Pw_forum] Spectra from GW and TDDFPT
Dear users, It is well known that GW method can give much more accurate band gap since it considers many body interaction, and thus it can give more accurate optical properties. What i am thinking is that what's the difference between the optical properties from TDDFPT and GW. I mean, TDDFPT has the same accuracy as the GW method? or what's the advantage of TDDFPT over the GW except the computationl cost? Thanks a lot. Jiayu --- Jiayu Dai Department of PhysicsNational University of Defense Technology, Changsha, 410073, P R China - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/9933d5fd/attachment.htm
[Pw_forum] Spectra from GW and TDDFPT
And, practically speaking, you can obtain corrected (i.e., quasiparticle)
eigenvalues by using GWW, and absorption spectra by using turbo_lanczos, that
is, the GW and TDDFPT current implementations that you find embedded into the
QE (4.3) distribution. Within the above limitations, the computational cost
of both methods can be considered rather low.
HTH
Giuseppe
On Wednesday 13 April 2011 13:59:50 mohsen modaresi wrote:
> Dear Jiayu Dai,
> Prof. R. Godby is one of the most famous scientist who worked on many-body
> theory. i think this lecture should be help full for you.
> {Many-Body Theory and DFT / TDDFT
> Rex Godby"
> http://docs.google.com/viewer?a=v=cache:gBMHk9QaO3cJ:www.tddft.org/TDDFT2
>006/2006tddft/docs/school/Godby.pdf+TDDFT+and+GW=en=bl=ADGEESiq
>9Au0dGZsFvyPUtLL9nEaPg44xzN8NzkJiiguvyAdyTFUpucP8XOKWMyrKammwPLMDfQZncmtgoh8
>NA-PFsRKaUxsRnrdbFId7a7dW2mkkOHqrr4TFgpalZC775KF1njtbF4p=AHIEtbTLv5XgSx5
>m0wfXO3sMV7vzJlgOtg=1
>
> Hope it helps,
>
>
> 2011/4/13 jiayudai
>
> > Dear users,
> >
> > It is well known that GW method can give much more accurate band gap
> > since it considers many body interaction, and thus it can give more
> > accurate optical properties. What i am thinking is that what's the
> > difference between the optical properties from TDDFPT and GW. I mean,
> > TDDFPT has the same accuracy as the GW method? or what's the advantage of
> > TDDFPT over the GW except the computationl cost?
> >
> > Thanks a lot.
> >
> > Jiayu
> >
> >
> > ---
> > Jiayu Dai
> > Department of PhysicsNational University of Defense Technology,
> > Changsha, 410073, P R China
> > -
> >
> >
> >
> >
> > ___
> > 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 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail:
[Pw_forum] inconsistent number of sticks ?
Dear QE users, I got the following error at the end of a vc-relax run : End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated. Stick Mesh -- nst = 2525, nstw = 297, nsts = 1185 *1 * 562 /= 592 *2 * 562 /= 592 *3 * 561 /= 592 *4 * 565 /= 593 %% from fft_dlay_set : error # 8 inconsistent number of sticks %% stopping ... Can you please tell me what does it mean. I use the 4.3 release with mpi on a intel quad core CPU. Thanks, Eric. -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/20631e95/attachment-0001.htm
[Pw_forum] Advanced error report about vc-relax of pw.x
Thank you very much, Prof. Giannozzi. I added nr1 = 32, nr2 = 32, nr3 = 32 in the namecard of SYSTEM, then the vc-relax works well. At 2011-04-12 21:17:11?"Paolo Giannozzi" wrote: >On Tue, 2011-04-12 at 14:34 +0800, GAO Zhe wrote: > >> from sym_rho_init_shell : error # 2 >> lone vector > >this is a consequence of non-local interactions between recent >changes to the way G-vectors are computed and the final scf step, >performed in variable-cell optimization only, with G-vectors set >for the final cell (and not for the initial cell as it is done during >the optimization). Apparently in this last step some G-vectors are >"lost" and the algorithm that collects G-vector shells complains. > >For the time being, waiting for a better solution, increase the >FFT grid to nr1=32, nr2=32, nr3=32. Also note that you can get the >final coordinates and lattice parameters from output and perform >the final scf calculation (as it used to be done some time ago) >if you want. The last step is done only to make it clear what >the result will look like with the final cell. > >P. >-- >Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/db5be474/attachment.htm
[Pw_forum] total energy
Thank you Dr. Stefano. I need it for calculation of themodynamic properties. -- Mr. Shyam G Khambholja, Research student, Depratment of Physics, Sardar Patel University, Gujarat Cell No. : +91 999 888 3867 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/bdd90ffb/attachment.htm
[Pw_forum] total energy
I don't think you'll need so many digits... anyhow if you add a few digits in the output and you tighten the conv_thr to less than 1.d-10 the numbers you'll get should be self-consistent at that level... however, it would be extremely difficult to converge k-point sampling and/or cutoff at that accuracy. not to mention the uncertain error due to the choice of xc. stefano On 04/13/2011 06:30 AM, Shyam Khambholja wrote: > Thank you Dr. Stefano. > > I need it for calculation of themodynamic properties. > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/ceaf2026/attachment.htm
[Pw_forum] npool in nscf calculation
Hi, Does it makes sense to use npool in a non self consistent calculation (for DOS) with pw.x ? -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/4cce00fd/attachment.htm
[Pw_forum] inconsistent number of sticks ?
On Apr 13, 2011, at 19:09 , Eric Germaneau wrote: > from fft_dlay_set : error # 8 > inconsistent number of sticks > Can you please tell me what does it mean. it means the same thing as in this message: http://www.democritos.it/pipermail/pw_forum/2011-April/020052.html P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Dielectric Band Structure
Is this currently in the distribution? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Pw_forum] One minor bug, one not minor and two questions
Type: configure.ac:306 (not 30). On Wed, Apr 13, 2011 at 8:32 AM, Laurence Marks wrote: > Agreed. One could (maybe) write a macro for this but it would be way > too specialized. Just removing the over-ride should enable the user to > specify it; most cluster sysadmins should have this posted or one can > use the ifort linking guide. > > N.B., I would test myself, but at least on the cluster where I have > PWSCF installed it complains that at configure.ac:30 the language is > set as C not Fortran. This might be a bug in the autoconf I have there > or real -- getting the language set right is a pain and I've had > problems with this in the past for other code. > > On Tue, Apr 12, 2011 at 8:55 AM, Paolo Giannozzi > wrote: >> On Sun, 2011-04-10 at 16:13 -0500, Laurence Marks wrote: >> >>> Another quick one: line 1766 of install/configure.ac nulls out >>> scalapack_libs and the lines below look like they are special tests, >>> which seems to be inconsistent with line 150 and standard protocols of >>> letting the user define input variables. >> >> very likely so. The problem is that scalapack is typically available >> on large parallel machines. It is not obvious to have access to more >> than a few of them, and each machine seems to have a different idea >> on where scalapack should be. The present status of configure.ac is >> the results of trial and error attempts on a few machines. With so much >> variety and so few people daring to look inside configure.ac, it is not >> obvious how to set up a better and more general scalapack test. >> Suggestions are most welcome (and not only on scalapack) >> >> P. >> -- >> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Research is to see what everybody else has seen, and to think what > nobody else has thought > Albert Szent-Gyorgi > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Pw_forum] One minor bug, one not minor and two questions
Agreed. One could (maybe) write a macro for this but it would be way too specialized. Just removing the over-ride should enable the user to specify it; most cluster sysadmins should have this posted or one can use the ifort linking guide. N.B., I would test myself, but at least on the cluster where I have PWSCF installed it complains that at configure.ac:30 the language is set as C not Fortran. This might be a bug in the autoconf I have there or real -- getting the language set right is a pain and I've had problems with this in the past for other code. On Tue, Apr 12, 2011 at 8:55 AM, Paolo Giannozzi wrote: > On Sun, 2011-04-10 at 16:13 -0500, Laurence Marks wrote: > >> Another quick one: line 1766 of install/configure.ac nulls out >> scalapack_libs and the lines below look like they are special tests, >> which seems to be inconsistent with line 150 and standard protocols of >> letting the user define input variables. > > very likely so. The problem is that scalapack is typically available > on large parallel machines. It is not obvious to have access to more > than a few of them, and each machine seems to have a different idea > on where scalapack should be. The present status of configure.ac is > the results of trial and error attempts on a few machines. With so much > variety and so few people daring to look inside configure.ac, it is not > obvious how to set up a better and more general scalapack test. > Suggestions are most welcome (and not only on scalapack) > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Pw_forum] Spectra from GW and TDDFPT
Dear Jiayu Dai,
Prof. R. Godby is one of the most famous scientist who worked on many-body
theory. i think this lecture should be help full for you.
{Many-Body Theory and DFT / TDDFT
Rex Godby"
http://docs.google.com/viewer?a=v=cache:gBMHk9QaO3cJ:www.tddft.org/TDDFT2006/2006tddft/docs/school/Godby.pdf+TDDFT+and+GW=en=bl=ADGEESiq9Au0dGZsFvyPUtLL9nEaPg44xzN8NzkJiiguvyAdyTFUpucP8XOKWMyrKammwPLMDfQZncmtgoh8NA-PFsRKaUxsRnrdbFId7a7dW2mkkOHqrr4TFgpalZC775KF1njtbF4p=AHIEtbTLv5XgSx5m0wfXO3sMV7vzJlgOtg=1
Hope it helps,
2011/4/13 jiayudai
> Dear users,
>
> It is well known that GW method can give much more accurate band gap since
> it considers many body interaction, and thus it can give more accurate
> optical properties. What i am thinking is that what's the difference between
> the optical properties from TDDFPT and GW. I mean, TDDFPT has the same
> accuracy as the GW method? or what's the advantage of TDDFPT over the GW
> except the computationl cost?
>
> Thanks a lot.
>
> Jiayu
>
>
> ---
> Jiayu Dai
> Department of PhysicsNational University of Defense Technology,
> Changsha, 410073, P R China
> -
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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[Pw_forum] total energy
H, error from Exc & Vxc, more than 0.01 eV per atom. On Apr 13, 2011 2:47 AM, "Stefano de Gironcoli" wrote: > I don't think you'll need so many digits... > anyhow if you add a few digits in the output and you tighten the > conv_thr to less than 1.d-10 > the numbers you'll get should be self-consistent at that level... > however, it would be extremely difficult to converge k-point sampling > and/or cutoff at that accuracy. > not to mention the uncertain error due to the choice of xc. > > stefano > > > On 04/13/2011 06:30 AM, Shyam Khambholja wrote: >> Thank you Dr. Stefano. >> >> I need it for calculation of themodynamic properties. >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110413/9d0fbd08/attachment.htm
