Deal list
I am trying to do an NPT simulation of a bulk Zinc sulfide wurtzite crystal ,the bulk crystal has a triclinic shape .
to simulate this i frist create the bulk with the standrad primetive vectors ( i am using this :http://cst-www.nrl.navy.mil/lattice/struk/b4.html basis set)
and then rotate it so it would fit the lammp defencion of the tricinic cell , but then i have to calculate the tilt factors , which i am having trouble with.
first what is the convention for the angles alpha beta gamma ? in the manual page there is currently an error where the description of the angles cant be seen
the simple case is where gamma is pi/3.0 and alpha=beta=0 then there is only one tilt factor xy=b*cos(gamma) but b also depends on the xy tilt factor , so can i just wrote down the
the two equations and extract b and xy ? or am i missing completely the point of it ? any clarification will be most welcome
thanks a lot in advance
Tal
Deal list
I am trying to do an NPT simulation of a bulk Zinc sulfide wurtzite crystal
,the bulk crystal has a triclinic shape .
to simulate this i frist create the bulk with the standrad primetive vectors
( i am using this :http://cst-www.nrl.navy.mil/lattice/struk/b4.html basis
set)
and then rotate it so it would fit the lammp defencion of the tricinic cell
, but then i have to calculate the tilt factors , which i am having trouble
with.
first what is the convention for the angles alpha beta gamma ? in the manual
page there is currently an error where the description of the angles cant be
seen
the corresponding jpeg file needs to be recreated.
please find a readable version attached.
the simple case is where gamma is pi/3.0 and alpha=beta=0 then there is
aren't you confusing alpha/beta with cos(alpha)/cos(beta) here?
alpha/beta cannot be 0, or else the cell would have no volume...
axel.
The WWW page glitch with those formulas has been corrected.
Thanks,
Steve