Mz413

12/6/10:
Density successfully converged after 18 SCF steps.
Final etot = -1115.8466108455 Hartrees.
Final diff in etot = 4.842e-8
nkpt = 432.
natom = 172.
ngfft = 225 50 108.
ecut = 25 Hartrees.
Run on 32 nodes, 8 ppn.
It took 86087.7 seconds per processor = 23 hours 55 minutes. Walltime was 24 hours, so that was quite close.

12/10/10:
Both normal and 2xmem WFK/ELF runs reached the top of the queue, however they were killed without explanation. Most likely due to scratch file system problems. Both have been put back into the queue.

12/11/10:
In light of how long it took mz83's ELF to calculate (14 minutes), I'm trying to calculate mz413's ELF interactively. Let's remember that 413 has many more atoms, many more bands, and took much longer for its density to converge, however I figured it was worth a shot.

Unfortunately it did not complete in 30 minutes, and the job was killed. Oh well.

12/18/10:
Wavefunction successfully converged and ELF printed.
It took 128847.3 seconds per processor = 35 hours 47 minutes. Close once again - walltime was 36 hours.
Size of abinit ELF output file: 10.8 mb
Size of ELF vesta file: 27.9 mb

Unless otherwise stated, the content of this page is licensed under Creative Commons Attribution-ShareAlike 3.0 License