[Pw_forum] problem in the local inversion.

[josepht at chips.ncsu.edu]

Jiayu,

I have found that several PP in the repository have been loaded/modified and saved
in Windows/MS-DOS, imbuing the files with non-standard characters (like ^M at
linebreaks) which cannot be subsequently read.

Though it may not be the case for the PP you are using here, it is worthwhile to
check for this "converting" the file using sed or tr (like   tr -d '\015' <
PP_OLD.UPF > PP_NEW.UPF), or by using the dos2unix command.  I believe this is the
case for the Si rrkjus PP (or at least it was for the version I downloaded).

Joe Turnbull
North Carolina State University
Department of Physics

> Thanks for your reply, professor. I found it is dependent on the PPs i chose. For
> Fe system, if i used the PP: Fe.pbe-nd-rrkjus.UPF, the calculation would stop in
> this case. But if i used Fe.pbe-sp-van.UPF, it was always going. Then, i think the
> PPs has significant influence.
>
> Merry Christmas and happy new year. :)
>
> Jiayu
>
>
>> hard to say. The problem is in subspace parallel diagonalization (or
>> in iterative
>> orthonormalization for Car-Parrinello dynamics). It means that one of
>> the LAPACK
>> algorithms used in the parallel algorithm returns an error message.
>> It may be due
>> to an ill-conceived algorithm that fails in some cases, to an ill-
>> conditioned matrix, to
>> the quality of mathematical libraries...hard to say
>>
>
>
>
>
> ------------------------------
> -------------------------------------------
> Jiayu Dai
> Department of Physics
> National University of Defense Technology,
> Changsha, 410073, P R China
> -----------------------------------------
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