surface energycalculation
Posted: Wed Dec 17, 2014 2:34 pm
Dear all
I have a question about surface energy calculation of 111 surface.
First i have created 111 oriented infinite slabs and then got periodic surface slab by forming vacuum.
To have the optimum geometry, i let the surface to relax with NSW=100 and IBRION=1
Here is my question.
To calculate surface energy, should i let the infinite slab to relax or should i just need to do an energy calculation with NSW=0 and IBRION=-1 ?
Thank you
I have a question about surface energy calculation of 111 surface.
First i have created 111 oriented infinite slabs and then got periodic surface slab by forming vacuum.
To have the optimum geometry, i let the surface to relax with NSW=100 and IBRION=1
Here is my question.
To calculate surface energy, should i let the infinite slab to relax or should i just need to do an energy calculation with NSW=0 and IBRION=-1 ?
Thank you