[Wien] Error in LAPW0 (For volume change of +6%)

[Peter Blaha]

Why would you change RKmax when a problem occurs in lapw0 ??

Increase the FFT-grid in case.in0 (either the 3 numbers explicitly or the
multiplicative factor).

Most likely you should also rerun the previous volumes (starting from the converged
results) with the modified case.in0 file.

Am 17.04.2012 16:49, schrieb Mojtaba Zareii:
> Hi dear wien2k users
> I want to simulate the LaNi5H7 compound. To do this, I first found the
> optimum RKmax equal to 4.5. Then, For finding the equilibrium volume,
> I used "Optimize Prog." (Gmax=18, MT radii of 2.35, 1.79 and 0.9 a.u.
> for La, Ni, H atoms respectively.). The variation of volume was set as
> -9, -6, -3, 0, 3, 6 and 9 in %.
> During the optimization, the scf cycles were done successfully for -9,
> -6, -3, 0, 3% volume changes, But the scf cycle was stop for +6% with
> the following error:
> Error in LAPW0
>   'SETFF1' - ifft too small in xcpot3
>   'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
>   'SETFF1' - KKK=  30 -15   0
>   'SETFF1' - IIx=  30 -15   0
>   'SETFF1' - IFFT=  60  60  96
> To solve the problem I also changed RKmax of 3.5 and 4, but the same
> error stop the program in the same volume (+6 %).
> Would you please help me with this problem?
> Thank you
> M. Zareii
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------