Marzari)
>> 3. Re: XSpectra on graphite slab (Alain Allouche)
>>
>>
>> --
>>
>> Message: 1
>> Date: Wed, 16 Mar 2011 23:12:12 +0100
>> From: Paolo Giannozzi
>> Subject: Re: [Pw_forum] XS
dopotential (Nicola Marzari)
>3. Re: XSpectra on graphite slab (Alain Allouche)
>
>
> --
>
> Message: 1
> Date: Wed, 16 Mar 2011 23:12:12 +0100
> From: Paolo Giannozzi
> Subject: Re: [Pw_forum] XSpectra on graphite slab
> To: PWSCF Forum
> Message-ID:
> Content-Type: text/pla
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(:)= 1.000
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 s
Hi Derek,
Of course I have it taken from the XS example pseudo files, I used it
first on the diamondh case (I just duplicate and adapted the data files)
Best
Alain
Le 16 mars 11 ? 16:41, Derek Stewart a ?crit :
> Hi Alain,
>
> A quick question on your problem with the Ch atom. Did you have the
Dear Espressionists,
I tried to run the diamond example in espresso-4.2-examples/examples/
XSpectra_example and it works fine using espresso-4.2. Threfore I
duplicated the diamond files to make the calculation on graphite and
the input looks like:
&control
calculation='scf'
restar
Hi Alain,
A quick question on your problem with the Ch atom. Did you have the
corresponding pseudopotential, "Ch_PBE_TM_2pj.UPF" in the pseudo directory?
Best regards,
Derek
Derek Stewart, Ph. D.
Senior Research Associate
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