[Pw_forum] electron-phonon coupling calculation on s upercell

luch001 luch001 at 126.com
Sun Oct 15 04:09:19 CEST 2006


 

Dear all,
 
      I encounter difficulty in performing electron-phonon coupling (EPC) on a supercell. Take NaCl as a example, I construct a 2*2*2 supercell in the unit of the NaCl primitive cell, which has 16 atoms. But the supercell has a P1 space group. We all kown that the EPC is very time-consuming. Time to perform a EPC on such a supercell will be unbearable. What can I do to handle such a problem?
  
     My second question is how much the k-mesh should choose for such a supercell when do the EPC calculation ? Could someone give some empirical advice ? 
     
      Any reply will be appreciated!
 
 
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