Gets stuck where it should stop with an error message

shankar1729 / jdftx

JDFTx: software for joint density functional theory

http://jdftx.org

79 stars 49 forks source link

Gets stuck where it should stop with an error message #294

Closed rraffiu closed 10 months ago

rraffiu commented 10 months ago

If I have dump-only flag in the phonon.in file, along with initial-state, and .wfns from unit cell calculations. When I run phonon -ni phonon.in > phonon.out, the code gets stuck forever. Removing dump-only OR adding .fillings and .eigenvals files from scf run fixes the problem. Shouldn't it produce an error message and stop?

shankar1729 commented 10 months ago

Thanks for catching this: fixed the dump-only error checking to catch for missing eigenvals when needed in c9bf023d.