abacus-develop SCF cannot converge for pseudopotential with 5f electrons

SCF cannot converge for pseudopotential with 5f electrons

Open pxlxingliang opened this issue 10 months ago • 1 comments

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.

 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

Additional Context

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