kjh11-004 Calculations

Jacob's Notebook

September 2011: Ran calculation to create ELF plots, but with wrong structure (i.e. without proton on inorganic chain).

01/06/2012: Successfully converged density on NERSC Carver in scratch folder

key input parameters:
nodes=33; ppn=8
to accommodate 258 k-points

natrd 23
natom 92
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 4

outputs:
28 SCF iterations necessary
22168 seconds=6.16 hours
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA

04/04/2012: Successfully converged density on NERSC Carver in scratch folder with only nshiftk=1

key input parameters:
nodes=7; ppn=8
to accommodate 54 k-points

shiftk 0.5 0.5 0.5
natrd 23
natom 92
mkmem 0
ixc 11
ecut 35.0
ngkpt 6 6 6
nshiftk 1

outputs:
28 SCF iterations necessary
5:20 hours used
Etot is 10^-4 hartree less than with shiftk=4
Density file —> **have not Hirshfeld yet
ELF file —> used cut3d to make .xsf file for VESTA