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
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Fax: +43-1-5880115698
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