Gmf11 074 Calculations
12/23/2011: Successfully converged density on NERSC Carver in scratch folder
key input parameters:
nodes=54; ppn=8
to accommodate 432 k-points
natom 96
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 4
outputs:
30 SCF iterations necessary
24826 seconds=6.90 hours
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA
page revision: 1, last edited: 06 Jan 2012 04:09
