[Wien] SCF stoped at the first lapw1
Lyudmila Dobysheva
lyu at otf.pti.udm.ru
Sat Nov 8 17:01:29 CET 2003
On Sat, 8 Nov 2003, Bing Zhou wrote:
> > The calculations for my supercell stoped at the first lapw1 with the
> > following message:
>
> > Location: the READ statement at line 133 of "atpar.f"
> > Unit: 5
> > File: kaolinite3_super.in1c
The file that was attached is certainly wrong, it's trunkated.
I am attaching the file I have received but the parameter RKmax is not the
best for your case, I think. Also in your file there was a local orbital
for Si:
0 -1.13 0.010 CONT 1
Why?
Aren't you worrying about so large difference in the MT radii in your
system (1.8 for Si and Al and 0.8 for H)? I see that you cannot do
otherwise but will the program work correctly with it? Our guru P.Blaha
teaches us in FAQ:
* For hydrogen in very short C-H, O-H or similar bonds: Select the H
sphere radius about half of it's partner (typically C: 1.2, H: 0.6
bohr). Reduce RKMAX (3-4 might be sufficient; check!), increase GMAX
(case.in2) to 20.
Best regards
Lyudmila Dobysheva
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WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.81 0.005 STOP 1
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0 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
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