I tried to perform vc-relax calculation on three layer Mos2 using qe. Whenever i run the calculations, i always get error like
task # 35
from c_bands : error # 1
too many bands are not converged
I have done the following to ensure that the scf converge, but to no avail.
1. Reduced mixing-beta
2. increase electron max_step
3. Increase ecut_rho and ecut_wfs
4. change the diagonalization.
I usually face this problem when atomic positions are too off from equilibrium.
You may try ;
increasing vacuum gap
increase diago_thr_init
Sometimes, using different pseudopotential also may help.
+ why you did not include vdw_corr?
Jae Hwan Jeong Thanks alot for your suggestion. i'll increase consider your suggestions and try again. I didn't add vdw_corr since i thought the van der waals interactions between layers is weak. anyway, i can try to add it.
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