Hey, guys: I have a question about the MSR1a calculation. Earlier, I did a fix spin momentum calculation. As Peter mentioned, runfsm_lapw doesn't have a support for -min flag so that it won't stop according to the force convergence we gave it. But just due to this issue, I achieved a extremely small force convergence(less than 0.0001 mRy/a.u.) after hundreds of cycles(it will run forever as long as I don't stop them).
And in the same case but using runsp_lapw, I used MSR1a mode and set the force convergence to 0.01 mRy/a.u. It will stop at around 1 mRy/a.u. after only 30 cycles. I'm confused about the stop criteria of runsp_lapw. I believe it should be able to reach such a extremely small force convergence as well. However it just stops before reaching the target convergence... Can anyone give me some ideas? I appreciate any comments and suggestions. If this is a case-by-case problem and more information is needed, I'll post my data later. thanks in advance. Wenhao
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