kjh11-002 Calculations
September 2011: Sam Blau ran in ABINIT with ecut 25
01/08/2012: Successfully converged density on NERSC Carver in scratch folder
key input parameters:
nodes=54; ppn=8
to accommodate 432 k-points
natrd 45
natom 90
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 4
outputs:
28 SCF iterations necessary
22676 seconds=6.30 hours
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA
page revision: 2, last edited: 08 Jan 2012 18:53