Hi everyone, Pardon the neophytic question(s) as I've just only started using QE.
I'm interested in modelling a four element based high entropy alloy to find the energy band and fermi energy; according to the XRD tests I've done the structure of the alloy is Cubic F3-M3 255 with a parameter of 3.57 angstroms. I've tried using example_7 as a guideline but adding additional atoms into a 255 group doesn't seem to work because the bravais symmetry gets duplicated. Would it then be possible to input the elements into a a triclinic system using coordinates of (0,0,0), (0.5,0.5,0),(0.5,0,0.5) and (0,0.5,0.5) or is there another way to construct a 12 atom FCC unit cell while randomising the atoms inside between the four alloys? For now will be looking at using some ultrasoft pseudo-potentials. Will that be fine and is it necessary to calculate the cut-off point for ecutwfc as well or would it be fine to use a nominal value of lets say, 25? Thank you, Zhao -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/22c05b7f/attachment.html
