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DFT-FE v0.5.2
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@phanimotamarri phanimotamarri released this 15 Aug 03:12
· 103 commits to release since this release
0.5.2
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Learn about vigilant mode.

This patch release has the following changes:

  • BugFix in handling semi-periodic boundary conditions which fails in only some cases of semi-periodic boundary conditions.
  • Incorporated reuse of wave-functions from previous step during geometry optimization.
  • Minor optimizations during orthogonalization procedure.
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