gmf11-064 Calculations

Jacob's Notebook

12/23/2011: Successfully converged density on NERSC Carver in scratch folder

key input parameters:
nodes=54; ppn=8
to accommodate 432 k-points

mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 4

outputs:
33 SCF iterations necessary
40463 seconds=11.23 hours
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA

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