Choose for example 38_Cm2m in StructGen of w2web and enter the lattice
parameters and atomic positions in that setting. Under initialize
calc., after the "x sgroup" step the following message should appear:
warning: !!! Bravais lattice has changed.
sgroup found: 38 (A m m 2)
If that was corre
Dear Users and developers
Space group of my structure is 38 /C2mm (orthorhombic). But this is not in
WIEN2k given space group. So what structure symmetry I should select?
Thank you in advance
Chami___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
h
Dear Users,
I have a regular conversed scf. But to run a Boltztrap, we need case.energy
at higher k-mesh.
I do not know when/how one should run it for a denser mesh.
I have two queries here:
Que. 1. How to run scf for a denser k-mesh?
As per my understanding one has to run
A. run a regular sc
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