mz12-207 Calculations

Jacob's Notebook

05/30/2012: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:
44 SCF iterations necessary
2:26 hours required
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA

05/30/2012: successfully converged hirshfeld charges on NERSC carver in home folder in 91 iterations

We just realized that the N - H bond distances were too short (~0.87 Angstrom instead of 0.95 Angstrom), so the calculations must be done again.

06/01/2012

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:
73 SCF iterations necessary
3:55 hours required

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