Dear all Wien users,
I am in very common scf convergence problem with nonmagnetic
hematite slab. Details of inputs are given below:
13 GGA, Cut-off = -9.0 RmtKmax = 5.50, Global E-parameter = 0.30
Emin = -9.0, Emax = 2.5 Mixing factor = 0.40
Gmax =14.0, K-points = 1
(2 2 1) type of supercell with 15 bohr slab in the z-direction.
I have performed many calculations with changing mixing factor 0.40 to 0.10,
0.01; global E-parameter 0.35, 8 K-points, mixing pattern PRATT rather than
BROYD, GAUSS rather than TETRA ( evel 0.002 )in case.in2 file. But any
combination does not help to solve the convergence problem. What will I do now?
Please suggest.
Structure file has been attached with this letter.
I have used wien_07.3 version.
Thanks in advance.
Regards.
swati
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