Thank you Matteo, I saw that but I referred to the ATOM_LIST not the ATOM_TYPE, thanks again A.
Le 17 mars 11 ? 10:29, matteo calandra a ?crit : > Dear Alain, > > as you can read in the manual of the XSPECTRA code, > xiabs must be the type of the absorbing atom. In your case, > as you put the Ch as the second atom type, then your xiabs > must be 2. > > For what concerns the london option this has never been tested. > I have no idea where the DFT-D part of the code is and how it > interact with > the rest. So it will probably not work. But this is an independent > problem. > > Finally note that here > > http://cdsagenda5.ictp.it/full_display.php?agenda_id=3218 > > you can find my lectures on xspectra in which the case of diamond is > treated. > Convergence with respect to the cell size is very pathological in > diamond. > > All the best, M. > > > > > Quoting pw_forum-request at pwscf.org: > >> Send Pw_forum mailing list submissions to >> pw_forum at pwscf.org >> >> To subscribe or unsubscribe via the World Wide Web, visit >> http://www.democritos.it/mailman/listinfo/pw_forum >> or, via email, send a message with subject or body 'help' to >> pw_forum-request at pwscf.org >> >> You can reach the person managing the list at >> pw_forum-owner at pwscf.org >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of Pw_forum digest..." >> >> >> Today's Topics: >> >> 1. Re: XSpectra on graphite slab (Paolo Giannozzi) >> 2. Re: norm conserving Ti pseudopotential (Nicola Marzari) >> 3. Re: XSpectra on graphite slab (Alain Allouche) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Wed, 16 Mar 2011 23:12:12 +0100 >> From: Paolo Giannozzi <giannozz at democritos.it> >> Subject: Re: [Pw_forum] XSpectra on graphite slab >> To: PWSCF Forum <pw_forum at pwscf.org> >> Message-ID: <BAB960A6-A33F-4C9B-95AD-3465E2A8046A at democritos.it> >> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed >> >> On Mar 16, 2011, at 16:22 , Alain Allouche wrote: >> >>> Can somebody explain me the curious behavior of pw.x accepting Ch >>> on diamond and not on graphite, and this "Wrong xiabs!!!" ?? >> >> >> I'll do half of the job. It is the "london" option that makes the >> difference. >> Actually "Ch" is not acceptable syntax, or, more exactly: function >> "atomic_number" accepts "X", "Xn", n=0,...,9, "X-*", "X_*", where X >> is any atomic symbol. "Xh" confuses it. Since such routine is not >> actually >> called, except in some special cases (DFT-D is one such cases), >> this has >> gine unnoticed until now >> >> 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 >> >> >> >> >> >> >> ------------------------------ >> >> Message: 2 >> Date: Wed, 16 Mar 2011 22:49:17 +0000 >> From: Nicola Marzari <nicola.marzari at materials.ox.ac.uk> >> Subject: Re: [Pw_forum] norm conserving Ti pseudopotential >> To: PWSCF Forum <pw_forum at pwscf.org> >> Cc: Paolo Giannozzi <giannozz at democritos.it> >> Message-ID: <4D813E6D.4040001 at materials.ox.ac.uk> >> Content-Type: text/plain; charset=ISO-8859-1; format=flowed >> >> On 3/16/11 6:15 PM, Paolo Giannozzi wrote: >>> >>> On Mar 16, 2011, at 19:01 , Nicola Marzari wrote: >>> >>>> Worse case scenario: download/compile the fritz-haber >>>> pseudopotential >>>> code, generate the troullier-martins Ti there, and convert it to >>>> UPF >>>> with the fhi2upf tool in the upftools directory of Q-E. >>> >>> this can be done directly with the "atomic" code in QE. Generating a >>> single-channel >>> norm-conserving PP without semi-core states is trivial and well >>> documented. >>> >> >> >> I agree - one still needs to choose core radii wisely, and avoid >> ghost states - so one could use those chosen by the fhi code. I also >> recall that Philippe Gosez, in his PhD thesis, had good/tested >> values - >> maybe one could ask him what he used. >> >> Thanks to Derek for pointing out the pseudo vault, as well. >> >> nicola >> >> ---------------------------------------------------------------------- >> Prof Nicola Marzari Department of Materials University of >> Oxford >> Chair of Materials Modelling Director, Materials Modelling >> Laboratory >> nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/ >> NM >> >> >> ------------------------------ >> >> Message: 3 >> Date: Thu, 17 Mar 2011 08:37:59 +0100 >> From: Alain Allouche <alain.allouche at univ-provence.fr> >> Subject: Re: [Pw_forum] XSpectra on graphite slab >> To: PWSCF Forum <pw_forum at pwscf.org> >> Message-ID: <E0C821A1-BA3E-4F6C-B096-166122C2D6B7 at univ-provence.fr> >> Content-Type: text/plain; charset=ISO-8859-1; format=flowed; >> delsp=yes >> >> Merci Paolo, I should have though by myself... But even without >> London, after the right results of pw, XSpectra gives the message >> which I had not with diamondh >> >> ------------------------------------------------- >> --- Polarisation and k vector [cartesian coordinates]---- >> xepsilon(:)= 1.00000000 0.00000000 0.00000000 >> xkvec(:)= 1.00000000 0.00000000 0.00000000 >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %% >> %%%%%%%%% >> from main program : error # 63 >> Wrong xiabs!!! >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %% >> %%%%%%%%% >> >> stopping ... >> >> using these data: >> >> &input_xspectra >> calculation='fermi_level', >> prefix='graphite', >> xread_wf=.true., >> xiabs=1 >> / >> &plot >> / >> &pseudos >> filecore='C.wfc', >> / >> &cut_occ >> / >> 6 6 1 0 0 0 >> >> I saw in the source that this error occurs when the atom's type is >> not >> found, but which one? I cannot understand >> regards >> Alain >> >> >> Le 16 mars 11 ? 23:12, Paolo Giannozzi a ?crit : >> >>> On Mar 16, 2011, at 16:22 , Alain Allouche wrote: >>> >>>> Can somebody explain me the curious behavior of pw.x accepting Ch >>>> on diamond and not on graphite, and this "Wrong xiabs!!!" ?? >>> >>> >>> I'll do half of the job. It is the "london" option that makes the >>> difference. >>> Actually "Ch" is not acceptable syntax, or, more exactly: function >>> "atomic_number" accepts "X", "Xn", n=0,...,9, "X-*", "X_*", where X >>> is any atomic symbol. "Xh" confuses it. Since such routine is not >>> actually >>> called, except in some special cases (DFT-D is one such cases), this >>> has >>> gine unnoticed until now >>> >>> 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 >> >> >> >> ------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> End of Pw_forum Digest, Vol 45, Issue 36 >> **************************************** >> > > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum Dr. Alain ALLOUCHE Physique des Interactions Ioniques et Moleculaires CNRS / Universite de Provence Campus Saint Jerome Service 242 Avenue de l'Escadrille Normandie-Niemen 13397 Marseille Cedex 20 - France Tel : +33 (0) 4 91 28 85 76 Mobile:+33 681 84 80 66 Fax : +33 491.28.89.05 email: Alain.Allouche at univ-provence.fr
