gmf11-075 Calculations

Jacob's Notebook

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