Dear QE community I have a question related to vc-relax and the option cell_dofree. I want to relax a 2D metal-organic framework (MOF) with hexagonal lattice (ibrav=4) Could you please explain what is the difference between cell-dofree=xy and cell_dofree=2Dxy?
I have noticed that when using cell_dofree=2Dxy the final CELL_PARAMETER is no longer perfectly hexagonal (see below). Should I use cell_dofree=xy instead and why? final: CELL_PARAMETERS (alat= 25.44640422) 0.990921488 -0.000187347 0.000000000 -0.495622997 0.858299558 0.000000000 0.000000000 0.000000000 0.742630080 Thanks in advance Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: [email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________
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