[Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

[Peter Blaha]

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 <shamik15041981 at gmail.com>
An: 	pblaha at 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