[QE-users] Problem in scf convergence of goethite slab

[Diship Srivastava]

Hi,
I am doing scf calculation of 010 slab of goethite. It is an insulator with
a band gap and antiferromagnetic. I tried the input file generated from
https://www.materialscloud.org/work/tools/qeinputgenerator but scf
convergence is failing. I tried changing  various parameters like mixing
beta, mixing mode but was unsuccessful.

One more question I was able to get the hubbard parameter value from
literature for goethite unit cell. Can I use the same value during slab
calculations or do I have to calculate separately?
Any help will be appreciated.

Please find input and output files in attachment.




-- 
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
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