[QE-users] Environ/QEv7.1 convergence of bands error

[souloke sen]

Dear QE community,

I am trying to use the ENVIRON module for a 'relax' type calculation to
model the effect of implicit water as a solvent on an isolated small
molecule (of the type R-PO3H). The calculation fails (note that it works
fine for vacuum) with the following message :

'Error in routine c_bands (1):
too many bands are not converged'

I followed some previous threads and the FAQ sheet regarding possible
sources of convergence problems relating to the parameters 'tol',
'environ_thr', 'solvent mode' . It does not however seem to work.

Can anyone please provide some solution regarding this error or if anyone
else had encountered similar issues and was able to fix it.

I attach the zip folder containing the necessary inputs and outputs.

Thank you in advance for your help.

best,
Souloke

Post-Doc
LPCT, CNRS,
Nancy, France
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