The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Alexandra,

Alexandra Friedrich wrote:
> Dear ABINITioners,
>  
> when using ABINIT_v3.3.3 or ABINIT_v3.4.3 for DOS/Windows, I experienced 
> some troubles with the ddk perturbation. When the first perturbation 
> converged in tolwfr, a bug was reported and the program stopped. The bug 
> reads:
>  
> At SCF step 45 max residual= 1.00E-22 < tolwfr= 1.00E-22 =>converged.
> rdnpw : BUG -
> At k point number 2, with spin polarization 1,
> for wf file unit 13, the value of npwso_disk=******
> disagrees with argument npw_k*nspinor= 7102. IO problem.
> Action : contact ABINIT group.

It might be that this problem has been corrected in v3.3.4 (modif 4.d6).
Unfortunately, the binaries v3.3.4 are not available for DOS/Windows.
On the other hand, v3.3.5 will soon be frozen, and the
binaries for DOS/Windows will be made available. So, I suggest that
you wait a bit (2 weeks ?), then test your system with v3.3.5 ...

Good continuation,
Xavier Gonze