gmf11-075 Calculations
12/23/2011: Successfully converged density on NERSC Carver in scratch folder
concern: Did not take into account partial occupancy on methyl groups
key input parameters:
nodes=33; ppn=8
to accommodate 258 k-points
natrd 25
natom 100
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 4
outputs:
33 SCF iterations necessary
28100 seconds=7.80 hours
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA
page revision: 2, last edited: 06 Jan 2012 04:25