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