[Pw_forum] Question on based-centered monoclinic cell input
Yansun Yao
yay451 at mail.usask.ca
Mon Oct 10 21:13:45 CEST 2005
Dear Pwscf users,
I have a question on the input defining a based-centered monoclinic cell
(ibrav=13). If I input the relevant information as described in the
documentation, I did not get the correct crystal matrix. I inspect the routine
latgen.f90 and found that the program produce the fllow lattice which I do not
quite understand
In unit of alat, the latgen routine generates
cos(ab) 0 sin(ab)
cos(ab) 0 -sin(ab)
b/a c/a 0
For a based cnetered cell, I expect the two vectors on the
plane should be 1/2(a+b) and 1/2(a-b)?
Is the program expected a different setting? If so, what
is it?
Any explanation and help is greatly appreciated. Thank you!
Yansun
University of Saskatechwan
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