Dear Salman,
I attached a set of files used to produce a 3D slices of potential (or
e-density) along Z-axis using LAPW5 and MATLAB.
t-Se.in5c_tmpl is a template input file for LAPW5.
run_lapw5.sh is a script that will generate a set of input files, will
run LAPW5 using them and store the
Dear Salman,
I attached a set of files used to produce a 3D slices of potential (or
e-density) along Z-axis using LAPW5 and MATLAB.
t-Se.in5c_tmpl is a template input file for LAPW5.
run_lapw5.sh is a script that will generate a set of input files, will
run LAPW5 using them and store the
You can make XCRYSDEN to plot the potential like you plot the electron
density with a few tricks following Laurence's suggestion.
The option R2V needs to be activated in case.in0 (see Sec. 7.1.3 if
the UG). Then re-run LAPW0 to create the file case.vcoul (this file
is normally empty, if I
Dear Wien2k User,
The work function could be clearly calculated via (E(vac)-E(F)) where
E(vac) is the coulomb potential either at Z=0 or Z=0.5 of a
slab-vacuum unit cell, however, I was wondering if it is possible to
have coulomb potential in the different Z of the unitcell aslo?
Look in the user guide for the option to calculate this using lapw0, you
then can use lapw5 although I dont think it is automated.
Note, by definition the vacuum potential is zero, which gives you the
absolute value.
---
Professor Laurence Marks
Department of Materials
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