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
<<attachment: IOfiles.zip>>
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