I started a IBRION=6 calculation several days ago to get the vibrational frequencies of a system. As you known, it will take a lot of cpu times. But the supercomputer crashed yesterday, and I want to continue the calculation.
I wonder how to continue the calculation, because I do not find any tips to continue such a IBRION=6 calculation calculation. Otherwise, to restart the whole calculation is too expensive.
How to continue the calculation with IBRION=6
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hongding
How to continue the calculation with IBRION=6
Last edited by hongding on Fri May 13, 2011 3:32 am, edited 1 time in total.
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How to continue the calculation with IBRION=6
unfortunately, crashed or broken calculations for the vibrational spectra cannot be continued. Please let me however ask you to consider the following: Just in case you are interested in a few specific vibrations only (like the vibrations of an adsorbed molecule on a surface) it saves a lot of computing time if you fix some of the (substrate) atoms, which will not affect the molecule's vibrations. (selective dynamics in POSCAR)
Last edited by admin on Fri May 13, 2011 6:40 pm, edited 1 time in total.