[Wien] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error

[Fabiana Da Pieve]

Dear Wien2k developers

I am continuing my Tran-Blaha mBJ studies on a series of crystals, and
most of them are proceeding fine (one has finished and compares well
with GW).
However, for one of them, I have a problem. I have two different sets
of calculations for it:

1) one is done with quite high parameters (only at the GGA level) and
it worked fine, I did the usual things (SCF,DOS and band structure).

2) Then I wanted to do the TB-mBJ, and I decided to RE-run (in a
different directory) the preparatory GGA SCF cycle with lower
parameters with respect to case 1). I do not know why, but this time
the GGA runs fails, with the messages in the dayfile and in the error
file that I report below. I have tried to re-initialize the
calculation and re-run the calculation several times, but it always
fails. Why it fails and why before it was working is unexplicable to
me !!

So: I said to myself, ok, let's forget about this "low parameters"
calculation and let's run the mBJ on the very initial GGA run (with
high parameters). However, in this directory I have calculated, as I
said before, the GGA DOS and the GGA band structure, exactly in this
order. The GGA band structure is done on a different number of k
points with respect to the initial GGA SCF run.

How can I start now an mBJ calculation in this directory ?
Do I have to regenerate the klist file, as it was for the initial GGA
run, and then maybe relaunch lapw1, before doing all the preparatory
steps for the mBJ (i.e. create case.inm_vresp, set r2v in case.in0 and
do run_lapw -NI -i 1) ???
(if you could explain things step by step it would be very helpful for me)

Thank you very much for your help and patience
Fabiana

These are the errors I get for the "low parameters" GGA SCF run:

in thedayfile:

>   lapw2 -p    (02:59:27) running LAPW2 in parallel mode
**  LAPW2 crashed!
error: command   /data/home/lamoen/wien2k-11/lapw2para lapw2.def   failed
>   stop error

and the message in the error file:

cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory