How to run different atoms in the same coordinate but have different occupancy using quantum espresso?

30 April 2016 1 443 Report

how to run different atoms in the same coordinate but have different occupancy using quantum espresso?

Hi,

in order to change the standard "occupation" disposition, in &SYSTEM one has to insert from input file the new set of occupied states for atom, by using the flag:

occupation = 'from_input'

which makes use of the card OCCUPATION in the end of your input PW file, allowing you to set the occupancy as you wish.

'from_input' requires also to set the number of band in "nbnd" flag.

Best,

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