Expandability Calculation Cohesive Energy and Elastic Constants#1386
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tang070205 wants to merge 3 commits intobrucefan1983:masterfrom
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Expandability Calculation Cohesive Energy and Elastic Constants#1386tang070205 wants to merge 3 commits intobrucefan1983:masterfrom
tang070205 wants to merge 3 commits intobrucefan1983:masterfrom
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brucefan1983
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Mar 6, 2026
brucefan1983
reviewed
Mar 6, 2026
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Improved calculations of cohesive energy and elastic constants, no longer limited to cohesive energy under triaxial scaling and elastic constants of cubic lattices.
For compute_cohesive:
You can now zoom in different directions. Usage changed to
compute_cohesive 0.9 1.1 0Here, 0 represents the x-direction. It can also be in other directions, with 0 to 6 representing the seven directions:
x,y,z,xy,yz,xz, andxyz.The output format remains unchanged.
For compute_elastic:
Removed the restriction of the cubic crystal system.
Now only the applied strain value needs to be specified; no additional crystal system settings are required, for example
compute_elastic 0.001The final output will appear as shown in the figure below.