[Pw_forum] FILPUN error

[Stefano de Gironcoli]

I think there may be a problem with the reconstruction of the 
charge density: In a band structure calculation it should not
be needed but maybe if you give a non empty filpun the code maybe
think you want to do some phonon calculation and get confused because
the weights of the kpoints are rubbish...
As a temporary fix try to specify iswitch=-2 (with q vector 0,0,0).
It should compute correctly the charge. 
I hope so.

stefano

On Fri, 14 Feb 2003, Andrea Ferretti wrote:

> 
> dear users,
> I have the following problem:
> 
> I did a self consistent calculation (iswitch=0) to generate SCF potential,
> then I used this potential to generate bands (iswitch=-1) as usual.
> Now if I do NOT want PWSCF to write a punch file (I do not put the flag
> " filpun='namefile', ") everything is ok and the job ends well.
> Otherwise, if I want to write a punch file (for example to use it in PP.x
> to study |\psi|^2 of KS eigenvectors), I put " filpun='namefile', " in the
> input file and I get the following error:
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from Efermi : error #         1
>      unexpected error
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> and the output file seems to be really strange (for example the number of
> eigenvectors for each k-point is different and some lines are missing)
> 
> An idea for this problem with output file could be that, while the job is
> stopping for a problem, it is not able (I'm running on IMB SP4 using 16
> CPU) to write
> everything as well as it should (just missing lines and so on....)
> 
> what do you think about this ?
> 
> anyway the first problem about why I get this error message when I ask to
> write a punch file is still unanswered (to me)....
> 
> any help is wellcome
> best regards
> 
> Andrea
> 
>