gamma point only -> LEPSILON

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tholme

gamma point only -> LEPSILON

#1 Post by tholme » Wed Nov 18, 2009 11:03 pm

Is the gamma point only version of vasp 5.2 capable of computing the dielectric constant with LEPSILON=.TRUE. ? I get the following error when I tried to run it:

Code: Select all

...
DAV:  55    -0.646380872004E+03   -0.86107E-06   -0.42274E-08   704   0.262E-04
   1 F= -.64638087E+03 E0= -.64405105E+03  d E =-.465965E+01
 Linear response reoptimize wavefunctions to high precision
DAV:   1    -0.646380872397E+03   -0.39337E-06   -0.28689E-08   864   0.203E-04
DAV:   2    -0.646380872399E+03   -0.16880E-08   -0.88647E-09   672   0.118E-04
DAV:   3    -0.646380872398E+03    0.69849E-09   -0.42081E-09   656   0.778E-05
 Linear response G [H, r] |phi>, progress :
  Direction:   1
  internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .FALSE.        N       E                     dE     
        d eps       ncg     rms
                               internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .FALSE. 
Last edited by tholme on Wed Nov 18, 2009 11:03 pm, edited 1 time in total.
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tholme

gamma point only -> LEPSILON

#2 Post by tholme » Thu Dec 03, 2009 5:36 pm

setting LI=.FALSE. in INCAR doesn't fix this problem either. Maybe the code doesn't read the value of LI from INCAR?
Last edited by tholme on Thu Dec 03, 2009 5:36 pm, edited 1 time in total.
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