<div dir="ltr"><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">this is a highly nontrivial problem. If you want to get the 
<br>basics, have a look at 
<br>I Souza, T. Wilkens, RM Martin, PRB 62 1666 (2000)
<br>
<br></blockquote><div><br></div><div>Thanks, as I feared. </div><div><br></div><div>I guess I can get dipole moments and hence intensities in the non-periodic direction if I run as a 2D system?</div><div><br></div><div>Matt</div><div> </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Short version is:
<br>- the Berry phase formula only applies to insulators, not metals
<br>- for an insulator with variable occupation, you need a model
<br>  for the all-electron wave function and then calculate 
<br>  <Psi|exp(iGr)|Psi> where r=r1+r2+r3+... is. Maybe there is
<br>  a way using ensemble density functional theory.
<br>
<br>best regards
<br>
<br>Juerg
<br>
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<br>From: Matt W 
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<br>Date: 02/19/2014 12:53PM
<br>Subject: [CP2K:4958] Berry phase dipole + smearing
<br>
<br>Hi all,
<br>
<br>I'm trying to do vibrational calculations using finite electronic temperature smearing for a periodic slab system.
<br>
<br>At the moment Berry phase dipole moments aren't implemented, it seems, so no intensities. 
<br>
<br>Could anyone give me some assistance to get them working (or point out that it is a fundamental problem). I'm thinking that it just needs rho%rho_ao(ispin)%matrix to be scaled by the occupation numbers appropriately in qs_moments, but maybe it is tougher?
<br>
<br>Matt   
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<br></blockquote></div>