tut:gb
Table of Contents
How to create GB
Single element GB
Twin GB in C2/m Li2MnO3
Take a unit cell of Li2MnO3:
and use the following script:
from siman.geo import create_supercell from siman.geo import two_cell_to_one from structures import * from siman.calc_manage import add_loop, res_loop, smart_structure_read from siman.header import db #create twin if 1: st = smart_structure_read(path_to_file/Li2MnO3.POSCAR) st = st.get_conventional_cell() mul_matrix = [[1,-1,0],[1,1,0],[1,0,3]] sc = create_supercell(st, mul_matrix, mul = (0.5,0.5,1)) if 1: sc.rprimd[0][2] = 0 sc.rprimd[1][2] = 0 sc.rprimd[2][1] = 0 sc.update_xcart() print(sc.rprimd) sc = sc.shift_atoms([0,0,0.5]) scm = sc.mirror(2) scm.name+='m' scm = scm.shift_atoms([0,0,1], return2cell=0) sc.rprimd[2] = sc.rprimd[2]*2 sct = two_cell_to_one(sc, scm) sct.update_xred() sct.name+='t'
Constructed supercell:
The same GB with applied periodic translation:
tut/gb.txt · Last modified: 2024/02/19 15:43 by a.boev