[Wien] EFG and total energy

[Lisa Siggelkow]

Wien version: 09.1 (Release 5/2/2009)

Prozessor: Intel(R)Core(TM)2 Duo CPU E7300 @ 2.66GHz

system: open Suse 11.1

fortran compiler: 11.0.081

math library: mkl 10.1.2.024

 

Dear Wien2k users,

i am a new user to Wien2k. In order to get familiar to the program i at
first went through the quick start in the Wien2k user's guide. Then i tried
the examples in Chapter 6 of the step-by-step introduction given by Stefaan
Cottenier. As far as I see i did everything exactly as described in the
text, nevertheless i didn't succeed in reproducing the given results for
example in Figure 6.2. E.g. for RmtKmax=7 and 912 k-points i obtained an EFG
= 9.06*10^21 V/m2 (in the figure it is EFG = 8.1*10^21 V/m2) and the values
of the total energy vary about 0.01 Ry from the given values. 

Consequently i wanted to try a different example and chose the body-centered
tetragonal In as this is the example in the explanations concerning the EFG.
Again, the EFG calculated was around EFG=1.5*10^21 V/m2; while it should be
= 3.72*10^21 V/m2.

 

Do you have any idea what i am doing wrong? If you need more informations
about my calculations, i will give them any time.

 

Thank you,

 

Lisa Siggelkow

 

 

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