[Wien] Problem in SO calculation

[Peter Blaha]

Look into case.scf1, not into case.in1 !!!

Am 30.05.2013 08:56, schrieb Stefaan Cottenier:
>
>
>> -in1ef was introduced in WIEN2k_09, but since WIEN2k_10   -in1ef
>> does not appear as switch, because this is the default behavior
>> anyway.
>
> As I never noticed that, I explicitly tested this. And no, -in1ef does not seem to be the default behaviour in my installation:
>
> cat $WIENROOT/VERSION
> WIEN2k_12.1 (Release 22/7/2012)
>
> OK -- this is the most recent version.
>
> Now run a small case without any switches:
>
> cp $WIENROOT/example_struct_files/fe4n.struct ./case.struct
> init_lapw -b
> run_lapw -i 3
>
> This is the top of case.in1 after these 3 iterations -- all 0.30 values are still there:
>
> WFFIL  EF=.877157622425   (WFFIL, WFPRI, ENFIL, SUPWF)
>    7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   1    0.30      0.000 CONT 1
>   1   -3.97      0.001 STOP 1
>   2    0.30      0.005 CONT 1
>   0    0.30      0.000 CONT 1
>
> Repeat that with the -in1ef switch:
>
> cp $WIENROOT/example_struct_files/fe4n.struct ./case.struct
> init_lapw -b
> run_lapw -i 3 -in1ef
>
> Now the 0.2 Ry subtraction did happen:
>
> WFFIL  EF=.877063513400   (WFFIL, WFPRI, ENFIL, SUPWF)
>    7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   .68859   4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   1   .68859     0.000 CONT 1
>   1   -3.97      0.001 STOP 1
>   2   .68859     0.005 CONT 1
>   0   .68859     0.000 CONT 1
>
>> Therefore it has also been removed from the UG (but unfortunately not
>> from a faq-page).
>
> It looks like it has indeed been removed from the UG, yet not from the official distribution of the code...?
>
> Stefaan
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------