mz12-083 Calculations

Jacob's Notebook

04/09/2012:Successfully converged density on NERSC Carver in scratch folder

key input parameters:
nodes=14; ppn=8
to accommodate 108 k-points

natrd 55
natom 55
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 1

outputs:
102 SCF iterations necessary
5:42 minutes required
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA

OOPS one of the oxygens in the wrong place

04/11/2012:Successfully converged density on NERSC Carver in scratch folder

key input parameters:
nodes=14; ppn=8
to accommodate 108 k-points

natrd 55
natom 55
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 1

outputs:
47 SCF iterations necessary
2:55 hours required
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA

04/16/2012: successfully converged hirshfeld charges on NERSC carver in home folder in 86 iterations

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