Silicon Slab Structural Relaxation

From William Parker Wiki
Revision as of 09:00, 5 August 2021 by EvanM (Talk | contribs)

Jump to: navigation, search

Diamond

Single Layer

Step Displacement q (b1, b2, b3) Build-in Factor Total Energy (eV/atom) Total Force (eV/Å/atom) Cell Pressure (GPa) Resulting Mean ω1 (THz)
0 - - -90.40389544 6.90e-05 0.010 -0.493665
1 -0.510 0.224 0.000 2.0 -90.40383384 1.85e-03 0.03 -0.603469
2 -0.510 0.224 0.000 3.0 -90.32054431 1.98e-03 -2.96 -1.18809
3 0.241 -0.475 0.000 2.0 -90.40388551 4.90e-05 0.000 -0.721381
4 -0.510 0.224 0.000 1.0 -90.40388552 7.80e-05 -0.01 -0.727365
5
Retrieved from "https://williamparker.org/wiki/index.php?title=Silicon_Slab_Structural_Relaxation&oldid=33"