Dear Paolo thanks for your detailed information and sorry for the late reply. >
No worries. > Actually I found out the mistake. When I performed optimization of the > slab surface alone I kept fix some atoms position. > > By the way, I thought to implement van der Waals corrections (!vdw_corr > ='grimme-d3'). Can I use such correction with any pseudopotentials? > > Sure. The Grimme family of corrections only depend upon nuclear coordinates so they should work with all pseudopotentials. Best Hande -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06800, Turkey Tel : +90 312 210 3264 https://www.compmatsci.com/
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