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SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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Firx bug in non-orthogonal cell and add warnings #207

Closed YaphetS-jx closed 7 months ago

YaphetS-jx commented 7 months ago
  1. Fix a bug when the cell is a rotated cuboidal, use non-orthogonal 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.