[Pw_forum] How to obtain the viberating modes from the file *.dyn?
Dear all, I want to visualise the viberating modes at random k point. And I know the dynamic matrixes are written in the file *.dyn while I cannot understand it. Could someone give me an approach to solve the problem? Thank you very much! best reagards, Plato Tao
[Pw_forum] (no subject)
Dear sir, Shall I know what is Pw_forum mailing list submissions. I have received this mail three times. PLN Murty, IIT Delhi. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/3f64d711/attachment.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
Thank you for your kindly reply. Well, normally, if we found imaginary frequency in phonon dispersion, it indicates that this structure is not stable or, at least, unstable at 0K. Therefore, the vibrational free energy becomes unmeaningful because of the imaginary value. However, as we know, graphite is stable phase in a wild temperature range, including 0K. And when we discuss about formation free energy of carbide at specified temperature, graphite is used as reference pure material instead of diamond. This means that the free energy of graphite really exists. Therefore, I wondered whether there are some methods, for example, improving the graphite model, can deal with this problem and calculate vibrational free energy of graphite. Or, whether it is possible that we canneglect the vibration including z-direction and only consider vibration in xy-plane. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-09 20:52:02,"bhabya sahoo" wrote: no because it is not valid for negative frequncy in phonon spectrum 2011/10/9 GAO Zhe Dear QE developer and users: I am using QE 4.3.2 to calculate phonon and thermaldynamis properties of materials. These days, I need to find the Gibbs (or Helmholtz) Free energy of carbon. Thus, I compared diamond and graphite phases at 0K. As a result, graphite provides lower energy per carbon atom (about 0.3eV/atom lower than of diamond). However, the phonon dispersion result shows that the imaginary frequency occurred at Gamma, H, A and K, so it is impossible by using QHA to find the vibrational free energy at specified temperature. The graphite model I used is: ibrav = 0 , celldm(1) = 1.889725989 , CELL_PARAMETERS 2.130421558318710 -1.22460182690 0.000 0.000 2.459998920365380 0.000 0.000 0.000 6.800 ATOMIC_POSITIONS crystal C 0. 0. 0.2500 C 0. 0. 0.7500 C 0.3330 0.6669 0.2500 C -0.3330 -0.6669 0.7500 Is there any other methods or models can calculate the free energy of graphite at specified temperature? Any suggestion will be welcome. Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea ___ 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/20111010/4bc0b240/attachment-0001.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
Hey Gao, Well, I have a naive question/reply. Why do you get imaginary frequencies? I'd be very surprised of graphite instability at 0K ... Is you structure relaxed enough? This structure has been so much studied, have you ever read such graphite properties before? May experts can tell us more about it. ?ric. On 10/10/2011 12:37 AM, GAO Zhe wrote: > Thank you for your kindly reply. > Well, normally, if we found imaginary frequency in phonon dispersion, > it indicates that this structure is not stable or, at least, unstable > at 0K. Therefore, the vibrational free energy becomes unmeaningful > because of the imaginary value. > However, as we know, graphite is stable phase in a wild temperature > range, including 0K. And when we discuss about formation free energy > of carbide at specified temperature, graphite is used as reference > pure material instead of diamond. This means that the free energy of > graphite really exists. > Therefore, I wondered whether there are some methods, for example, > improving the graphite model, can deal with this problem and calculate > vibrational free energy of graphite. Or, whether it is possible that > we can neglect the vibration including z-direction and only consider > vibration in xy-plane. > > -- > GAO Zhe > CMC Lab, MSE , SNU, Seoul, S.Korea > > At 2011-10-09 20:52:02,"bhabya sahoo" wrote: > > no because it is not valid for negative frequncy in phonon spectrum > > > 2011/10/9 GAO Zhe mailto:flux_ray12 at 163.com>> > > Dear QE developer and users: > I am using QE 4.3.2 to calculate phonon and thermaldynamis > properties of materials. These days, I need to find the Gibbs > (or Helmholtz) Free energy of carbon. Thus, I compared diamond > and graphite phases at 0K. As a result, graphite provides > lower energy per carbon atom (about 0.3eV/atom lower than of > diamond). > However, the phonon dispersion result shows that the imaginary > frequency occurred at Gamma, H, A and K, so it is impossible > by using QHA to find the vibrational free energy at specified > temperature. > The graphite model I used is: > /ibrav = 0 , > celldm(1) = 1.889725989 , > CELL_PARAMETERS > 2.130421558318710 -1.22460182690 > 0.000 > 0.000 2.459998920365380 > 0.000 > 0.000 0.000 > 6.800 > ATOMIC_POSITIONS crystal > C 0. 0. 0.2500 > C 0. 0. 0.7500 > C 0.3330 0.6669 0.2500 > C -0.3330 -0.6669 > 0.7500/ > Is there any other methods or models can calculate the free > energy of graphite at specified temperature? > Any suggestion will be welcome. > Thanks. > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto: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 -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical 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/20111010/cb306e70/attachment.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
Dear Eric, Thank you very much for your reply. I haven't calculated graphite, and when I tried to calculate it, I was in dormitory, at where I cannot download any paper.. After reading your suggestion, I searched a paper publised at Solid State Communications 131, 141-152, it clearly showed that the phonon dispersion of graphite is stable. I think I may use too small cut-off and k-points due to my poor performance of laptop~ I will try it, again, for a better relaxation and result. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-11 01:05:44,"?ric Germaneau" wrote: Hey Gao, Well, I have a naive question/reply. Why do you get imaginary frequencies? I'd be very surprised of graphite instability at 0K ... Is you structure relaxed enough? This structure has been so much studied, have you ever read such graphite properties before? May experts can tell us more about it. ?ric. On 10/10/2011 12:37 AM, GAO Zhe wrote: Thank you for your kindly reply. Well, normally, if we found imaginary frequency in phonon dispersion, it indicates that this structure is not stable or, at least, unstable at 0K. Therefore, the vibrational free energy becomes unmeaningful because of the imaginary value. However, as we know, graphite is stable phase in a wild temperature range, including 0K. And when we discuss about formation free energy of carbide at specified temperature, graphite is used as reference pure material instead of diamond. This means that the free energy of graphite really exists. Therefore, I wondered whether there are some methods, for example, improving the graphite model, can deal with this problem and calculate vibrational free energy of graphite. Or, whether it is possible that we canneglect the vibration including z-direction and only consider vibration in xy-plane. -- GAO Zhe CMC Lab, MSE , SNU, Seoul, S.Korea At 2011-10-09 20:52:02,"bhabya sahoo" wrote: no because it is not valid for negative frequncy in phonon spectrum 2011/10/9 GAO Zhe Dear QE developer and users: I am using QE 4.3.2 to calculate phonon and thermaldynamis properties of materials. These days, I need to find the Gibbs (or Helmholtz) Free energy of carbon. Thus, I compared diamond and graphite phases at 0K. As a result, graphite provides lower energy per carbon atom (about 0.3eV/atom lower than of diamond). However, the phonon dispersion result shows that the imaginary frequency occurred at Gamma, H, A and K, so it is impossible by using QHA to find the vibrational free energy at specified temperature. The graphite model I used is: ibrav = 0 , celldm(1) = 1.889725989 , CELL_PARAMETERS 2.130421558318710 -1.22460182690 0.000 0.000 2.459998920365380 0.000 0.000 0.000 6.800 ATOMIC_POSITIONS crystal C 0. 0. 0.2500 C 0. 0. 0.7500 C 0.3330 0.6669 0.2500 C -0.3330 -0.6669 0.7500 Is there any other methods or models can calculate the free energy of graphite at specified temperature? Any suggestion will be welcome. Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea ___ 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.orghttp://www.democritos.it/mailman/listinfo/pw_forum -- Be the change you wish to see in the world ? Mahatma Gandhi ? Dr. ?ric Germaneau Graduate University of Chinese Academy of Sciences College of Physical 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/20111010/c2241d00/attachment-0001.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
___ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto: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 > > -- > /Be the change you wish to see in the world > / --- Mahatma Gandhi --- > > Dr. ?ric Germaneau > <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> > > Graduate University of Chinese Academy of Sciences > College of Physical 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 / > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical 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/20111010/deeb0a5d/attachment.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
On Oct 10, 2011, at 20:11 , ?ric Germaneau wrote: > Also usually people use a supercell to compute phonon. people using linear response do not need any supercell P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] problem in calculation by 4.2.1 version
On Oct 9, 2011, at 20:53 , yaldaa kh wrote: > Bad data for namelist object starting_magnetization > namelist read: misplaced= sign the error message says everything > starting_magnetization(1)= 0.5, > multiplicity= 2 you shouldn't use both. Actually you should use "tot_magnetization" instead in this case P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] input and output of average.x
Il giorno 09/ott/2011, alle ore 02.30, mashiat alaaii ha scritto: > Dear Dr, Giannozi, I'm not Paolo GiannoZZi but I can try to reply anyway... > The output pf "average.x" provides a three-column quantity. Yes, you are right. The planar averages are on the second column, while the third reports the macroscopic average. (maybe this information should be added to the header of the source file as well). > I was wondering which quantity is averaged. The one that you have requested with your input, i.e. weight(1)*filename(1)+weight(2)*filename(2)+...+weight(nfile)*filename(nfile) > Actually, I want to get the psi of the structure on different planes and get > the planar average of this psi. I was wondering whether I can get the planar > average of psi with this program. Yes, of course. Since usually you get |psi|^2 from pp.x, that's what you can average, unless you change the code. > If positive what the filename should be. This only you can tell! You should first extract the 3D-FFT data of the corresponding wave function on a file (using pp.x) and then use average.x on that file. HTH GS > Thank you very much. > M Alaaii > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/9b6235ff/attachment-0001.htm
[Pw_forum] Issue with phonon calculation on supercell.
> China >>> >>> /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 <mailto:Pw_forum at pwscf.org> >>> http://www.democritos.it/mailman/listinfo/pw_forum >> >> -- >> /Be the change you wish to see in the world >> / --- Mahatma Gandhi --- >> >> Dr. ?ric Germaneau >> <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> >> >> Graduate University of Chinese Academy of Sciences >> College of Physical 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 / >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> >> >> -- >> *Dr. Sanjeev Kumar Gupta* >> *Post Doctoral Fellow, >> /(Ministry of New and Renewable Energy/) >> Department of Physics, >> Bhavnagar University, Bhavnagar-364 022 >> Gujarat, India* >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > -- > /Be the change you wish to see in the world > / --- Mahatma Gandhi --- > > Dr. ?ric Germaneau > <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> > > Graduate University of Chinese Academy of Sciences > College of Physical 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 / > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical 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/20111010/13539010/attachment.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
Dear Prof. Giannozzi: Thank you very much for your attention on my question. I still have a problem about graphite phonon. I saw a lot of persons calculated that, including prof. Marzari. However, all of their calculations were based on xy-plane, i.e., Gamma-M-K-Gamma q-path, even one of papers mentioned about calculating IFC through nk1*nk2, 2-dimensional MP grid. Therefore, I am wondering that, if I calculate IFC in 2D, does QHA work on this 2D-IFC? -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea ? 2011-10-10 14:30:52?"Paolo Giannozzi" ??? > >On Oct 10, 2011, at 20:11 , ?ric Germaneau wrote: > >> Also usually people use a supercell to compute phonon. > >people using linear response do not need any supercell > >P. >--- >Paolo Giannozzi, Dept of Chemistry&Physics&Environment, >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/20111010/1f24e7b2/attachment-0001.htm
[Pw_forum] Compile error when using Cygwin and gfortran 4.7
On Sat, 2011-10-08 at 16:12 -0700, Sean Muir wrote: > I am using the latest gfortran 4.7 for cygwin, might it help to go > back to some previous version? unlikely, but you may give it a try: maybe your 4.7 version is more unstable than usual, since it doesn't even compile lapack. To lower optimization, use -O2 or -O instead of -O3. In any event, please do what it is recommanded: > Please submit a full bug report, Gfortran developers are usually quick in fixing bug. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] problems with pp.x for parallel processing
On Sat, 2011-10-08 at 22:54 -0700, Natalia Pavlenko wrote:
> I know that pp.x works well without k-parallelization
I had understood the opposite from one of your previous
messages
> but for this I need to recalculate nscf with wf_collect
> which takes pretty much time and more memory sources.
if you run the nscf calcul;ation with npool*nproc_pool processors,
you may actually run the postprocessing on nproc_pool processors
with npool=1. You have to remove the following lines from postproc.f90:
IF (nproc /= nproc_file .and. .not. twfcollect .and. needwf) &
CALL errore('postproc',&
'pw.x run with a different number of processors. Use
wf_collect=.true.',1)
P.
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] some suggestions regarding the DFT-D module
Dear all, (P. Giannozzi) Yesterday, I was playing with the London dispersion DFT-D implemented in QE (PWscf) by Barone and coworkers. I realised that PWscf does print a set of *** whenever the C6 constant, associated to one species, is larger that 999 (i.e. atom with Z larger than 49). Looking at the printing line in module mm_dispersion.f90 in Modules the number of correct digits is printed changing F7.3 (in > line, see below) to F8.3 or F9.3/ ] WRITE ( stdout ,'( /, 5X, "-" , & & /, 5X, "Parameters for Dispersion Correction:" , & & /, 5X, "-" , & & /, 5X, " atom VdW radius C_6 " , / )' ) DO ata = 1 , ntyp ! > WRITE (stdout , '( 8X, A3 , 6X , F7.3 , 8X , F9.3 )' ) & atom_label ( ata ) , R_vdw ( ata ) , C6_i ( ata ) ! END DO I guess it would be also nice printing the composed Cij just below. Eventually I was wondering why PWscf doesn't print the dispersion magnitude on the final energy? It would be nice to see it somewhere. Thanks, Piero -- *Please consider the environment before printing this e-mail.* ** Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc229 at kent.ac.uk mobile: +44 (0) 772-9756456 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/1d86cdf7/attachment.htm
[Pw_forum] problem
Hi, i study (8,0) carbon nanotube whose DOS show metal nano tube that it is wrong. i want to know what is the problem? what is the probable wrong? thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/3bc6c245/attachment.htm
[Pw_forum] mariam malmir wants to chat
--- mariam malmir wants to stay in better touch using some of Google's coolest new products. If you already have Gmail or Google Talk, visit: http://mail.google.com/mail/b-b16d1788c9-ead9569711-polJH4ZO1_Whh1qVbbyMx9hmztY You'll need to click this link to be able to chat with mariam malmir. To get Gmail - a free email account from Google with over 2,800 megabytes of storage - and chat with mariam malmir, visit: http://mail.google.com/mail/a-b16d1788c9-ead9569711-polJH4ZO1_Whh1qVbbyMx9hmztY Gmail offers: - Instant messaging right inside Gmail - Powerful spam protection - Built-in search for finding your messages and a helpful way of organizing emails into "conversations" - No pop-up ads or untargeted banners - just text ads and related information that are relevant to the content of your messages All this, and its yours for free. But wait, there's more! By opening a Gmail account, you also get access to Google Talk, Google's instant messaging service: http://www.google.com/talk/ Google Talk offers: - Web-based chat that you can use anywhere, without a download - A contact list that's synchronized with your Gmail account - Free, high quality PC-to-PC voice calls when you download the Google Talk client We're working hard to add new features and make improvements, so we might also ask for your comments and suggestions periodically. We appreciate your help in making our products even better! Thanks, The Google Team To learn more about Gmail and Google Talk, visit: http://mail.google.com/mail/help/about.html http://www.google.com/talk/about.html (If clicking the URLs in this message does not work, copy and paste them into the address bar of your browser).
[Pw_forum] some suggestions regarding the DFT-D module
On Mon, 2011-10-10 at 10:37 +0100, pieremanuele canepa wrote: > Looking at the printing line in module mm_dispersion.f90 in Modules > the number of correct digits is printed changing F7.3 (in > line, > see below) to F8.3 or F9.3/ fixed > I guess it would be also nice printing the composed Cij just below. > Eventually I was wondering why PWscf doesn't print the dispersion > magnitude on the final energy? It would be nice to see it somewhere. can you translate this into fortran 90? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] some suggestions regarding the DFT-D module
I'll do it -:) -- Please consider the environment before printing this e-mail. Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc229 at kent.ac.uk mobile: +44 (0) 7772-9756456 --- From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi [giann...@democritos.it] Sent: Monday, October 10, 2011 12:53 PM To: PWSCF Forum Subject: Re: [Pw_forum] some suggestions regarding the DFT-D module On Mon, 2011-10-10 at 10:37 +0100, pieremanuele canepa wrote: > Looking at the printing line in module mm_dispersion.f90 in Modules > the number of correct digits is printed changing F7.3 (in > line, > see below) to F8.3 or F9.3/ fixed > I guess it would be also nice printing the composed Cij just below. > Eventually I was wondering why PWscf doesn't print the dispersion > magnitude on the final energy? It would be nice to see it somewhere. can you translate this into fortran 90? 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
[Pw_forum] some suggestions regarding the DFT-D module
I will :) -- Please consider the environment before printing this e-mail. Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc229 at kent.ac.uk mobile: +44 (0) 7772-9756456 --- From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi [giann...@democritos.it] Sent: Monday, October 10, 2011 12:53 PM To: PWSCF Forum Subject: Re: [Pw_forum] some suggestions regarding the DFT-D module On Mon, 2011-10-10 at 10:37 +0100, pieremanuele canepa wrote: > Looking at the printing line in module mm_dispersion.f90 in Modules > the number of correct digits is printed changing F7.3 (in > line, > see below) to F8.3 or F9.3/ fixed > I guess it would be also nice printing the composed Cij just below. > Eventually I was wondering why PWscf doesn't print the dispersion > magnitude on the final energy? It would be nice to see it somewhere. can you translate this into fortran 90? 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
[Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90"
Hi Trinh, I think the list of elements in tabd and set_hubbard_l are not meant to be complete. Matteo and others who update the code tend to omit the nearly full and nearly empty d^x and f^x elements and they tend to not have lanthanides/actinides. It's straightforward to modify those files yourself and add more elements. It's an inconvenience, but I don't think the absence of La from the two Hubbard files is particularly intentional. Heather On Sun, Oct 9, 2011 at 5:07 PM, Vo, Trinh (388C) wrote: > Dear AlL, > > I checked the list of species in 2 files "set_hubbard_l.f90" and > "tabd.f90." The list does not contain transition atoms and La with > configuration of d^1. Is there any reason why those species are not > included? > > Thank you, > > Trinh Vo > > Computing group > JPL/CalTech > > > ___ > 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/20111010/c8b78823/attachment.htm
[Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90"
Hi Heather, Thanks for clarification. Yes, I added some missing species that I need. Since it was accidentally that those transition metals with configuration d^1 ( and La, Ac) are missing from the list, I am not sure if there is some reason, so I asked for to verify. Trinh From: Heather Kulik mailto:heatherjku...@gmail.com>> Reply-To: PWSCF Forum mailto:pw_forum at pwscf.org>> Date: Mon, 10 Oct 2011 14:10:25 -0700 To: PWSCF Forum mailto:pw_forum at pwscf.org>> Subject: Re: [Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90" Hi Trinh, I think the list of elements in tabd and set_hubbard_l are not meant to be complete. Matteo and others who update the code tend to omit the nearly full and nearly empty d^x and f^x elements and they tend to not have lanthanides/actinides. It's straightforward to modify those files yourself and add more elements. It's an inconvenience, but I don't think the absence of La from the two Hubbard files is particularly intentional. Heather On Sun, Oct 9, 2011 at 5:07 PM, Vo, Trinh (388C) mailto:Trinh.Vo at jpl.nasa.gov>> wrote: Dear AlL, I checked the list of species in 2 files "set_hubbard_l.f90" and "tabd.f90." The list does not contain transition atoms and La with configuration of d^1. Is there any reason why those species are not included? Thank you, Trinh Vo Computing group JPL/CalTech ___ Pw_forum mailing list Pw_forum at pwscf.org<mailto: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/20111010/3fa655aa/attachment-0001.htm
[Pw_forum] charge ordered state
To PWscf community, I have a general question. I want to calculate a charge ordered state of nickelates. I specify two types of Ni atoms and relax the structure. It turns out that since the starting potential is from atoms, the two types of Ni have the same initial guess of charge density (correct me if I am wrong on this) and after relaxation, the two types of Ni have almost the same charge density (all the symmetries are intentionally broken). I wonder whether there is a way to give different charge density initial guess on the two types of Ni atoms in QE? Thank you very much. Hanghui Chen Department of Physics Yale University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/d5b7f560/attachment.htm
