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. > > >
