Dear prof. A.van de Walle,
I am using mcsqs code in ATAT to generate a special quasi-randomness cell with a coordinate system , x=1 0 0 y=0 1 1 c= 0 -1 1 in fcc crystallographic orientation, i.e. the unit cell with [1 0 0], [0 1 1],[0 -1 1] crystallographic orientation, and have been reading your paper(10.1016/j.calphad.2013.06.006), where you said that the first line in rndstr.in denoting the coordinate system can be substitued by a 3*3 matrix, so I taken the following matrix as the coordinate system to run corrdump code, the rndstr.in as follows
3.5 0 0
0 -3.5 3.5
0 3.5 3.5
.0 .5 .5
.5 .0 .5
.5 .5 .0
.0 .0 .0 Ni=.333333,Fe=.333333,Co=.333334
corrdump -l=rndstr.in -ro -noe -nop -clus -2=3.9
wherein 3.5 is the lattice constant. However an error happened, that is segmentation fault.
Did I miss something or misunderstand your paper? or whether should I keep the coordinate system or unit cell with ‘3.5 3.5 3.5 90 90 90’ and take a rotation of the unit cell respect to ‘1 0 0-axis’ with 45M-BM-0 through multiplication of rotation matrix and lattice vector matrix '.0 .5 .5, .5 .0 .5, .5 .5 .0 ’ ?
Would you please help me fix the issue or give an example with a 3*3 matrix as being the coordinate system?
Thanks in advance!
Wei