[Pw_forum] Xspectra calculation

[wumindt2]

Dear matteo,

Thanks. 

For dichroism compound, do we just need the in-plane and the c-axis
polarization vectors? 
While for trichroism compound, do we need to calculate three different
polarization vectors?
Am i right?

Best regards,

Min Wu
2010-10-9

>From: matteo calandra <matteo.calandra at impmc.jussieu.fr>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Xspectra calculation
>Date: Sat,  9 Oct 2010 11:30:54 +0200
>
>Dear Wumindt2,
>
>   the fact that different polarization directions can be equivalent or not
>in a solid depends only on the symmetry of your lattice (thus on the crystal
>structure) only.
>So the general response to your question is given by the theory of crystal
>symmetries.
>
>M.
>
>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Sat, 09 Oct 2010 11:11:16 +0800
>> From: "wumindt2"

>> Subject: [Pw_forum] Xspectra calculation
>> To: pw_forum at pwscf.org
>> Message-ID:

>> Content-Type: text/plain; charset="gb2312"
>>
>> Dear Xspectra users,
>>
>> I met a problem when calculating the X-ray absorption spectra with  
>> the Xspectra code.
>> Concern about the polarization, ?// is the polarization along the c  
>> axis, while ?? is the polariztion
>> in the plane.  It's easy to define the ?// , since normally (0,0,1)  
>> is the direction of c axis.
>> But for ?? polarization, what does "in plane" mean? Are any  
>> directions in the a,b plane
>> will cause the same result? For instance, will (1,0,0) ,(0,1,0) or  
>> (1,1,0) polarization direction
>> have the same spectra?
>>
>> Thank you very much for any help.
>>
>> Cheers,
>>
>> Min Wu
>> 2010-10-8
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