Dear everyone,
I would like to verify the validity of a norm-conserving pp of
carbon by use some different configurations as what documentation says.
However, I cannot complete all-electron calculation of C with configuration
"[He] 2s2 2p3", in which ld1.x shows "warning: convergence not achieved".
The convergence cannot be achieved by adjusting beta and maximum iteration
count from what I have tried. What can make it converge or should I just
skip this step ? Thanks very much.
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Wu Feng,
Chemistry and Molecular Engineering, Peking University
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