[QE-users] Environ and nmr calculations

[Thomas Verrijdt]

Dear all,

I have been using quantum espresso to calculate nmr parameters on modified Ti surfaces, I did all these in vacuum, but now I'm using the Environ module as a way to simulate solvent (water in this case) to look at the influence on the nmr parameters.

After using environ for a geometry optimalisation, I again did the nmr calculation.
The output file of the nmr calculations gives the following error message even though the geometry optimalisation was complete:

Rotating WFCS
c_bands: 1 eigenvalues not converged
ATTENTION: ik=   1   ibnd=   1   eigenvalues differ to much!
(repeated attention message)

My question then is:
Is it wrong to use the environ module followed by an nmr calculation? Or is the continuum added by the environ module not included in the following nmr calculation resulting in a not-optimised structure because it is placed back into vacuum?

Thanks in advance,
Thomas Verrijdt
(student master in Chemistry, University of Antwerp)
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