gmf11-073 Calculations

Jacob's Notebook

01/02/2012: Successfully converged density on NERSC Carver in scratch folder

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

natom 76
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 4

37 SCF iterations necessary
28737 seconds=7.98 hours
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA

01/07/2012: First attempt to get DOS information for this compounds

key additional input parameters to what was already there:
prtdos 3
natsph 20
iatsph (indices of non-amine atoms, i.e. V, O, Se)

37 SCF iterations necessary
Density file —> created gmf11073doso_DEN
ELF file and DOS files could not be created because process ran out of memory!

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