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Re: RPES scan initial coordinates

Pavel Strashnov

your input/output should be very helpful.


On Thu Dec 9 '10 3:38am, sei higahsiya wrote
>Hi all,

>I am performing relaxed potential energy surface scan using Firefly 71G. The problem is when the step proceeds, the initial coordinates except the frozen one keep coming back to the original input values in the $data section rather than the relaxed coordinates in the previous step.

>Is there any way to use the relaxed coordinates in the previous step as an initial coordinate in the next step?

>Thanks in advance.

>Sei Higashiya

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