[Pw_forum] XSpectra on graphite slab

Thu Mar 17 11:14:35 CET 2011

Thank you Matteo, I saw that but I referred to the ATOM_LIST not the  
ATOM_TYPE, thanks again
A.

Le 17 mars 11 à 10:29, matteo calandra a écrit :

> 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