[Pw_forum] how to convert crystal description
sun jason
jasonsun98 at hotmail.com
Tue May 30 11:55:06 CEST 2006
dear all,
I have a silly question about structure description conversion,
for example, the relaxation result is like this:
-----------------------------------------------------------
Final estimate of lattice vectors (input alat units)
3.711193881 -0.138643395 -0.133568528
-0.138262060 3.711099663 0.133354920
-0.131446546 0.131591848 3.713501399
final unit-cell volume = 343.8141 (a.u.)^3
input alat = 1.8897 (a.u.)
-----------------------------------------------------------
then how to calculate a, b, c, and alpha, beta, gamma, if I want to
describe the structure ?
I didn't find it in the solid state physics textbook, please give me some
help.
Thank you very much!
Best regards,
===============================================
Jian SUN
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
===============================================
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