Firx bug in non-orthogonal cell and add warnings #207
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YaphetS-jx
commented
Jan 27, 2024
YaphetS-jx
commented
- Fix a bug when the cell is a rotated cuboidal, use non-orthogonal calculation for that
- Add the warning for user to change the cell to get best performance
- Add warnings into .out file
- Remove SCF scriteria for QE and add warnings.
…calculation for that 2. Add the warning for user to change the cell to get best performance 3. Add warnings into .out file 4. Remove SCF scriteria for QE and add warnings.
phanish-suryanarayana
approved these changes
Jan 27, 2024
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