thanks Prof Blaha for your prompt reply. Ifft parameters are 54 and 54 in case.in0. I didn't change RKMAX at all (fixed at 8.0). I have noticed that the charge leakage was 0.0026 so I changed the separation energy to -7.0 (default -6.00) and the calculation went away.<br>
<br>with sincere regards<br>susanta<br><br><div class="gmail_quote">On Mon, Nov 22, 2010 at 12:28 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">What are the IFFT parameters in your case.in0 file ?<br>
<br>
Did you initialize with a very small RKMAX and increase it later on dramatically ?<br>
<br>
Eventually put 0 0 0 2.0 into case.in0<br>
<br>
Am 21.11.2010 08:12, schrieb susanta mohanta:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div></div><div class="h5">
Dear Wien2k users,<br>
<br>
I am getting an error message like this while<br>
c/a optimization of a hexagonal system. I could not figure it out what it<br>
means ? Any suggestion will be appreciated.<br>
<br>
Error in LAPW0<br>
<br>
'SETFF1' - ifft too small in xcpot3<br>
<br>
'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3<br>
<br>
'SETFF1' - KKK= 0 0 30<br>
<br>
'SETFF1' - IIx= 0 0 30<br>
<br>
'SETFF1' - IFFT= 36 36 60<br>
<br>
<br>
<br>
with sincere regards<br>
<br>
susanta<br>
<br>
<br>
<br></div></div>
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<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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