[Wien] Plots of exchange-correlation potential using lapw5c

Antoine Villesuzanne ville at icmcb-bordeaux.cnrs.fr
Thu Nov 23 10:20:44 CET 2006

I eventually identified the (stupid) error

line 2 in case.in0 was:
R2V      IFFT      (R2V)

instead of :
R2V       IFFT      (R2V)

i.e. a format error when changing NR2V into R2V. As a consequence lapw0 reads FFT instead of IFFT.

We apologize for the time you may have spent to look for a more serious bug.

Antoine Villesuzanne

  From: Antoine Villesuzanne 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Tuesday, November 21, 2006 5:10 PM
  Subject: [Wien] Plots of exchange-correlation potential using lapw5c

  Dear all,

  We try to plot the exchange-correlation potential in a complex case, using file case.r2v and command lapw5c lapw5.def

  Some values coming out in case.rho seem ok, others are unrealistic:

   -0.39502489E+03 -0.39356859E+03 -0.39233167E+03 -0.39103860E+03 -0.38979400E+03
    0.30072004+133 -0.77263179+133 -0.17825796+133  0.80088566+133  0.51317646+132
  No such weird values are obtained for charge density or coulombic potential using lapw5c.

  Note that numbers in case.rho look "normal" if we use lapw5 (instead of lapw5c) on case.r2v, but this should not be done since this is a complex case (no inversion).

  Is there any bug reported for lapw5c / case.r2v in WIEN2k_06.4 ? Or are we doing something wrong ?

  Thank you for your help,
  Antoine Villesuzanne


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