Atomization energy problem
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Atomization energy problem
Reliable total energies not dependent on NBANDS are obtained using a serial vasp executable. Reasons behind the fluctuation of the total atomic energy calculated using a parallelized code are under investigation.
Last edited by admin on Tue Dec 13, 2011 4:27 pm, edited 1 time in total.
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jber
Atomization energy problem
Thank you. My installation of vasp gives energy depenedence on NBANDS (for the inputs presented above) also when run in serial (mpiexec -np 1 vasp). I don't have a version compiled strictly without any mpi symbols.
Last edited by jber on Thu Dec 15, 2011 6:36 pm, edited 1 time in total.