[Pw_forum] FILPUN error

[Andrea Ferretti]

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

-- 
Andrea Ferretti
INFM National Research Center on nanoStructures and bioSystems at Surfaces (S3)
Dipartimento di Fisica, Universita' di Modena e Reggio Emilia
Via Campi 213/A I-41100 Modena, Italy
Tel:     +39 059 2055283
Fax:     +39 059 367488
E-mail:  ferretti.andrea at unimore.it
URL:     http://www.nanoscience.unimo.it