[Wien] Plots of exchange-correlation potential using lapw5c

Antoine Villesuzanne ville at icmcb-bordeaux.cnrs.fr
Tue Nov 21 17:10:57 CET 2006

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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