What do you mean by "can I wait for scf convergence with 4 k-points in a
new folder ????
Even in a new folder: NEVER do an init_lapw
again, but always use the previous saved files.
mkdir new
cd new
cp ../relaxed_4k-points.* .
restore relaxed_4k-points
x kgen with better k-mesh
runsp_lapw ...
-------- Weitergeleitete Nachricht --------
Betreff: Query about denser k-mesh for calculating more accurate total
energy/unit cell
Datum: Mon, 9 Aug 2021 17:58:13 +0530
Von: shamik chakrabarti <shamik15041...@gmail.com>
An: pbl...@theochem.tuwien.ac.at
Dear Prof. Blaha,
As has been discussed in the wien2k
mailing list I am following your advice regarding the structure
optimization & steps to be followed after runsp_lapw -fc 1.0 -ec 0.0001
-cc 0.0001 -min.
save_lapw relaxed_4k-points (if not already done)
x kgen with as many k-points as you want.
runsp ... (first without -min, because most likely the forces will not
change with the bigger k-mesh). --
Here I have a query. Can I wait till the convergence is achieved with 4
k points (during total energy calculation in a new folder)& then (after
convergence with 4 k points) increase the k-points to 14 k points?
with regards,
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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