[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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-------------- next part --------------
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
 0    0.30      0.000 CONT 1
  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
 0    0.30      0.000 CONT 1
  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
 0    0.30      0.000 CONT 1
  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
 0    0.30      0.000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
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 0    0.30      0.000 CONT 1
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 0    0.30      0.000 CONT 1
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  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
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  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
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  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
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  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
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  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
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 0   -1.56      0.010 CONT 1
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 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.56      0.010 CONT 1
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  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
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 0    0.30      0.000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
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 0    0.30      0.000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window


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