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Author Topic: Script for exporting Force constants matrix  (Read 11373 times)

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Offline fly

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Script for exporting Force constants matrix
« on: June 29, 2010, 05:35 »
I am eager to get the script for exporting Force constants matrix after geometry optimization. who can help me?
 ??? :'(
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Offline zh

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Re: Script for exporting Force constants matrix
« Reply #1 on: June 30, 2010, 03:12 »
The force on each atom can be printed out easily by calling "calculateAtomicForces(self_consistent_calculation = scf)". You can manually collect all of them and construct the force constant matrix using the free code named "PHON"(http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/)
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