LEPSILON with gamma point VASP

Problems running VASP: crashes, internal errors, "wrong" results.


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tholme

LEPSILON with gamma point VASP

#1 Post by tholme » Mon Nov 30, 2009 11:34 pm

Is the gamma point only version of VASP supposed to be able to calculate the dielectric properties with LEPSILON = .TRUE. ? I get an error

My output looks like this:

Code: Select all

...
DAV:  47    -0.456858097619E+03   -0.11918E-05    0.64768E-07   520   0.243E-04    0.872E-05
DAV:  48    -0.456858098563E+03   -0.94424E-06    0.65805E-07   520   0.183E-04
   1 F= -.45685810E+03 E0= -.45532004E+03  d E =-.307611E+01
 Linear response reoptimize wavefunctions to high precision
DAV:   1    -0.456858098944E+03   -0.38155E-06    0.66497E-07   584   0.139E-04
DAV:   2    -0.456858098946E+03   -0.12224E-08    0.66872E-07   496   0.897E-05
DAV:   3    -0.456858098945E+03    0.64028E-09    0.67072E-07   496   0.652E-05
 Linear response G [H, r] |phi>, progress :
  Direction:   1
       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 Mon Nov 30, 2009 11:34 pm, edited 1 time in total.

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LEPSILON with gamma point VASP

#2 Post by admin » Tue Dec 01, 2009 1:05 pm

as written in the error statement: LI=.True. causes the gamma-only
(real) version to stop immediately.
please either set LI to false explicitely, or use the standard version of vasp
Last edited by admin on Tue Dec 01, 2009 1:05 pm, edited 1 time in total.

tholme

LEPSILON with gamma point VASP

#3 Post by tholme » Thu Dec 03, 2009 5:32 pm

If I set LI=.FALSE. in my INCAR file, I get the same error. Apparently the code does not read the value LI from INCAR ? So must we use the standard version of VASP? This can be inconvenient since LEPSILON calculations are quite time consuming.

Thanks for any input you have.
Last edited by tholme on Thu Dec 03, 2009 5:32 pm, edited 1 time in total.

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LEPSILON with gamma point VASP

#4 Post by admin » Mon Dec 07, 2009 8:27 am

LI is not read from INCAR, you have to change this statement in the
source-code and re-compile
Last edited by admin on Mon Dec 07, 2009 8:27 am, edited 1 time in total.

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