[Pw_forum] Issue with LO-TO splitting

lateef mustapha muslaty2k at yahoo.com
Fri Dec 11 17:19:31 CET 2015


Dear Paolo 

Thank you. 

I still have problem with the LO-TO Splitting. Pls check my output. 

 Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =       1.190970 [THz] =      39.726491 [cm-1]
     omega( 2) =       1.190970 [THz] =      39.726491 [cm-1]
     omega( 3) =       1.190970 [THz] =      39.726491 [cm-1]
     omega( 4) =      28.477054 [THz] =     949.892270 [cm-1]
     omega( 5) =      28.477054 [THz] =     949.892270 [cm-1]
     omega( 6) =      28.477054 [THz] =     949.892270 [cm-1]
 **************************************************************************
--------------------------------------------
On Fri, 12/11/15, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

 Subject: Re: [Pw_forum] Issue with LO-TO splitting
 To: "lateef mustapha" <muslaty2k at yahoo.com>, "PWSCF Forum" <pw_forum at pwscf.org>
 Date: Friday, December 11, 2015, 9:10 AM
 
 On Fri, Dec 11,
 2015 at 2:55 PM, lateef mustapha <muslaty2k at yahoo.com>
 wrote:
 
  
 espil=.true.,
 
 "espil" ?
 
 P.
 --
 
 Paolo Giannozzi, Dept.
 Chemistry&Physics&Environment,
 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 
 Phone +39-0432-558216,
 fax +39-0432-558222




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