[gpaw-users] RPA calculations hangs after first energy

[Thomas Stenbæk Jauho]

Hi,

I have anoter RPA related question.

After updating to the newest developer version of GPAW, some (but not 
all) of my RPA calculations will only calculate one energy (i.e. at 1 
q-point, at 1 cut-off). Calculations I know should take less than 1 cpu 
hour, ran out of time after 8 cpu hours.

Investigating the issue I found that using .gpw files created before my 
update resolves the issue. However as I don't have old .gpw files for 
all my bulk systems, this approach helps for one or two systems. And 
checking my files and backup I can confirm that I haven't changed my way 
of generating the .gpw files used for RPA.

Further trail and error found that removing the filename keyword (used 
for restarts of the calculcation) solved the issue. This was the only 
thing I've added since the update.

It is beyond me what the core issue really is, since two very different 
solutions work. I have attached my RPA scripts, as wells the outputs.

I am hoping that somebody has another way to resolve this issue, as I 
would like to use the restart feature for my larger calculations.

Best,
Thomas

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