ABINIT Discussion Forums

I am trying to run a calculation of optical properties in parallel. I have specified the following keywords for parallel calculations:
paral_kgb 1
npband 3
bandpp 1
npkpt 1
wfoptalg 4
istwfk 1*1
When I now run the input file with these keywords in parallel Abinit 6.0.4 I get the following output:
P-0000
-P-0000 kpgsph : BUG -
-P-0000 The variable istwf_k must be between 1 and 9, while
-P-0000 the argument of the routine istwf_k = 52.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...
and Abinit stops. The same input file without these keywords works perfectly fine in a serial calculation. I
do not understand this error message since istwfk is set to 1. If I remove the istwfk keyword I get the error:
chkinp : ERROR -
Only the gamma point can use time-reversal and wfoptalg=4 or 14
Action : put istwfk to 1 or remove k points with half integer coordinates
Also contact ABINIT group to say that you need that option.
which seems reasonable since the default for istwfk is 0. What do I have to do to get optical properties
in a parallel calculation ?

Thank you,
Jörg

provide full input file etc...
I suspect you have more than 1 k-point: you need to specify istwfk for _each_ k-point

istwfk 2*1

or

istwfk *1

to get them all.

matthieu