[Wien] Charge Convergence is not achieved

[Shamik Chakrabarti]

Dear wien2k users,

We have done volume optimization of a structure having space group no. 225
(Fm3m) and 3 inequivalent atoms per unit cell. We have taken the least
energy lattice parameters for spin polarized SCF calculations. However, the
last calculation (spin polarized SCF) has not been converging at all. We
have set the convergence criteria of  charge to 0.0001and it reached up to
0.006. After that its is fluctuating sinusoidally at this value (even at
around 400th iteration). We have also tried using the fallowing steps, such
as

1. increasing the RmaxKmax value from 7 to 9

2. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing
scheme...wien2k 10)

3. increasing the K-points from 1000 to 5000

but unfortunately we haven't got the desired convergence yet. Therefore, it
is very helpful for us to have a suggestion for this problem.

-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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