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["张�s" <zhangting1980323@gmail.com>]

Dear abinit users:

      I'm optimizing the geometry structure of CNT. For calculating the phonon perturbation, I need the fully relaxed structure. But the already optimized structrue(with tolmxf =1.0d-7) is calculated to be with about 3e-2 Ha/Bohr's max force in the next SCF jdset in phonon calculations. Why these two forces do not consist with each other?  Inclosed in my input and out files of optimization and SCF tasks. What's wrong within my calculation settings? Thanks!


Regards

                                                                               
                                                                                         Zhang Ting
                                                                                         Peking Univ.
                                                                                         Sep. 18th, 2008

Attachment: CNT_opt_step2.in
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Attachment: CNT_opt_step2.out
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Attachment: CNT_SCF.in
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Attachment: CNT_SCF.out
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