[Pw_forum] XSpectra on graphite slab

matteo calandra matteo.calandra at impmc.jussieu.fr
Thu Mar 17 10:29:57 CET 2011 

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.




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> Today's Topics:
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>    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
>>
>>
>>
>>
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