Open pxlxingliang opened 6 months ago
I try to do relax for Pu, but the SCF cannot converge in 200 steps, and the drho even at 1e2 level.
DA193 -7.265806e+03 3.707718e-01 5.935e+00 3.761e+01 DA194 -7.263197e+03 2.609127e+00 1.115e+01 8.279e+01 DA195 -7.263875e+03 -6.782252e-01 5.875e+00 4.026e+01 DA196 -7.263740e+03 1.354763e-01 5.584e+00 3.941e+01 DA197 -7.265222e+03 -1.482464e+00 3.688e+00 3.777e+01 DA198 -7.265036e+03 1.864538e-01 4.837e+00 3.765e+01 DA199 -7.255310e+03 9.725964e+00 2.795e+00 3.765e+01 DA200 -7.221333e+03 3.397687e+01 2.234e+02 2.120e+02 !! CONVERGENCE HAS NOT BEEN ACHIEVED !!
pu.zip
No response
There is a full test on ecutwfc ranges from 20 to 300 Ry, for one who would like to address this issue: link
also see #3883
also see #4080
Describe the Testing Issue
I try to do relax for Pu, but the SCF cannot converge in 200 steps, and the drho even at 1e2 level.
pu.zip
Additional Context
No response
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