[Pw_forum] lapack error in efg calculation

[Lilong Li]

Thanks.  adding wf_collect=.true. to save everything in prefix.save and
then using one processor to calculate efg goes on well. I cannot see
such a directive in the documentation INPUT_PW file though. Maybe next
version will add this? 


On Fri, Mar 18, 2005 at 04:18:18PM +0100, Axel Kohlmeyer wrote:
> On Thu, 17 Mar 2005, Lilong Li wrote:
> 
> > Thanks for the quick fix. I stumbled into another problem and after quite some time I started to get a clue what's going on.
> > 
> > I used 16 processors for the scf run and of course for the EFG post processing I don't need 16 processors. So I used a single processor. Now the program complains that it cannot read the wavefunction. If I type the same command again, it would run and after some time it outputs a "davcio error" and aborts.
> > 
> > It turned out that for the first time running efg.x, the program assumes that the wavefunction is also saved in a single file and it cannot see the file, so it compains and exits. But during the process, it touches a zero length wavefunction file, prefix.wfc. Next time running it, the program happily sees that there is a file called "prefix.wfc", so it continues the calculation, but when it really needs to read the wavefunction (in efg.f90, which calls davcio), of course it cnnot read this zero length file, so davcio raises an error and aborts. 
> > 
> > I also tried to run 16 processors for efg.x, but it complains from the beginning "error reading inputpp namelist". I guess this is described in the manual, too many processors for simple jobs.
> > 
> > Any fix to the problem? Thanks in advance.
> 
> try adding
> 
> wf_collect=.true.
> 
> to the &control section. that should write a 
> 'serial' wavefunction at the end of the scf run.
> 
> axel.
> 
> 
>