MnAs lattice

Posted on : January 13, 2004 (Tue) 23:41:27

by golovchan

I have a problem with equilibrium lattice constant for MnAs.It has NiAs structure.
Input File:
############################
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/MnAs hcp 7.0,1.538,1.0,90.0,90.0,120.0,
0.001 4.0 sra mjw mag init
init 2 1000 0.020
2
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Mn 1 0 0.0 2 25 100
As 1 0 0.0 2 33 100
4
0.00000000 0.00000000 0.00000000 Mn
0.00000000 0.00000000 0.76881720 Mn
0.28867513 0.50000000 0.38440860 As
0.57735027 0.00000000 1.15322581 As
#############################

Lattice constants are: a= 3.7 Ang. c=5.7 Ang.
But your program not give it.
What I do wrong?