Author Topic: The program doesn't give vnl and nc files when do optimization  (Read 3524 times)

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Offline gny1988

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My version is vnl-2008.10, and I use it to do optimization. I have already give the path of vnl and nc file in nanolanguage scripter, but when the program start, it just gives the out file. This calculation doesn't finish now.
And another question is what the optimization method in atk 2.0 since there are two methods in vnl-2008.10 which are steepest descent and quasi newton.

Offline zh

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The vnl and nc files are not generated simultaneously with the starting of job. The generation of vnl file depends on the position of ".addToSample()" in your script file. For the generation of nc file, it will occur when the self-consistent calculation starts.

Currently, no support for the ATK2.0 version. The method of geometry optimization implemented in ATK2.0 has been clearly indicated, i.e., the conjugate gradient method.