R2SCAN convergence problem #5577
Replies: 7 comments
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NAO v2.1(dev) used in this issue and NAO v2.0 used is the official standard version |
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It seems related to #4802 and #4058 , waiting for mixing part refinement |
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In 3.7.3 version ,this convergence problem seems not solved, but even worse. I'm doing and checking more tests |
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@QuantumMisaka |
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@WHUweiqingzhou
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It seems related to charge mixing or smearing, it is not a diagonalization problem. |
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Convergence issues always exist in many examples, so let's change the issue to discussion panel. |
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Details
For SCF of same structure (CO and H2 adsorption in Fe5C2(510) surface, the latest v2.1(dev) NAO will not converge in 300 steps, while the official v2.0 NAO will converge:
INPUT:
the 1st SCF in relax process will not converge by using the v2.1(dev) NAO:
While in v2.0 official NAO, this SCF can converge
Attachment:
Fe5C2-CO-3fold-SCAN.tar.gz
Task list for Issue attackers (only for developers)
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