Alchemical method
Posted: Wed Oct 31, 2018 3:31 pm
Hi Dear all,
How can I construct an alchemical input file for MG(2x)Q[2(1-x)], x=0.25 alloy with 6 atoms in the primitive unit cell.
====
input for MG(2)
acell 3*5.952637215
rprim 0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.904761904761905
natom 6
ntypat 2
typat 1 1 2 2 2 2
==================
Thank you.
aria
How can I construct an alchemical input file for MG(2x)Q[2(1-x)], x=0.25 alloy with 6 atoms in the primitive unit cell.
====
input for MG(2)
acell 3*5.952637215
rprim 0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.904761904761905
natom 6
ntypat 2
typat 1 1 2 2 2 2
==================
Thank you.
aria