[Pw_forum] Absolute energy dependent on ATOMIC_POSITION specification

[Daniel Reta]

Dear all,

I have run the same calculation specifying the atomic position with "crystal" and with "angstrom", and I got two different absolute energies. Is this correct?

Also, the system is a molecular crystal with some ligands coordinated to Ytrium. I find that I have to go to very high values of ecutwfc to converge the absolute energy. I'm talking about 100 or 110 Ry approximately. Is this a known feature? Does working with such high values of ecutwfc introduce some biases in the calculations?

Best regards


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Dr. Daniel Reta,
Post-doctoral Research Associate,
Computational Chemistry, School of Chemistry
University of Manchester

Email: daniel.reta at manchester.ac.uk

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