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?

TbNi4Si

Posted on : March 06, 2015 (Fri) 02:39:51

by Bensadiq

go TbNi bso 9.557667132436,0.780671056014,1.623880419954,90.0,90.0,90.0,0.001 2.5 nrlls mjw mag 2ndupdate 2 100 0.020
4
Tb 1 0 0.0 3 65 100
Ni_1 1 0 0.0 2 28 100
Ni_2 1 0 0.0 2 28 100
Si 1 0 0.0 2 14 100
6
0.00000000 0.00000000 0.00000000 Tb
0.00000000 0.56072591 0.00000000 Ni_1
0.00000000 1.06315451 0.00000000 Ni_1
0.25000000 0.40597011 0.39033553 Ni_2
-0.25000000 0.40597011 0.39033553 Ni_2
0.00000000 0.81194021 0.39033553 Si