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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