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Dear all, </div>
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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.</div>
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After using environ for a geometry optimalisation, I again did the nmr calculation.</div>
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The output file of the nmr calculations gives the following error message even though the geometry optimalisation was complete:</div>
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Rotating WFCS</div>
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c_bands: 1 eigenvalues not converged</div>
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ATTENTION: ik= 1 ibnd= 1 eigenvalues differ to much!</div>
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(repeated attention message)</div>
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My question then is:</div>
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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?</div>
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Thanks in advance,</div>
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Thomas Verrijdt</div>
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(student master in Chemistry, University of Antwerp)</div>
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