Alchemical method

structure determination,...

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aria
Posts: 11
Joined: Fri Mar 10, 2017 5:14 am

Alchemical method

Post by aria » 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

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