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Re: relaxed surface scan, error

Pavel Strashnov
paulvstrashnov@mail.ru



Dear Slava,

when a DLC rsurface job is simulated using exetyp=check, the generated structures are not optimized. So they may be heavily distorted compared to corresponding exetyp=run job structures. And sometimes this distortion causes abnormal termination.

You input works fine with both ifdmod=0 and 2.

Indeed, when ifdmod=1, Firefly terminates abnormally.  


On Sun Apr 22 '12 1:30pm, Slava wrote
-------------------------------------
>Hi all,

>I encounered the following problem when performing a relaxed surface scan for the butyl top in the [BuMe3N]+ cation. When ifdmod is set to 1, the job terminates abnormally without any warning. Setting ifdmod to 0 or 2 doesn't help as well, the job crashes because of the structure distortion. In this case the coordinates of H18 and H19 do not change as the top is being rotated along the N(1) - C(5) bond. See the attached input file.

>Need help.
>Thanks in advance,

>SK

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