kjh11-002 Calculations

Jacob's Notebook

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