a question about lattice custom


No, it is still incorrect. For an hcp you only have one degree of freedom, the c/a ratio, so your lattice command should look similar to the ideal hcp. hcp: a1 = 1 0 0, a2 = 0 sqrt(3) 0, and a3 = 0 0 sqrt(8/3). You don’t have freedom to choose your own a2, otherwise it is not hcp anymore. “create_aotms” command seems fine, unless you don’t need a structure as large as 30x30x70 unitcells.