SCF_GUESS

[Xiaoming Wang]

Dear all,

For BAND, OPT or MD calculations, one usually sets SCF_GUESS to RESTART, 
which will use the WFN of the previous step as a initial guess. This will 
usually accelerate the convergence of the SCF loops. However, The result is 
different from that with SCF_GUESS sed to ATOMIC. I am confused why the 
final results depend on the initial guess of the wfn.

Best,
Xiaoming
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