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How to continue the calculation with IBRION=6 Moderators: admin. Author Post hongding Fri May 13 2011, 03:32AM Registered Member #4510 Joined Sat Feb 19 2011, 12:49AM posts 1 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. Back to top admin Fri May 13 2011, 06:40PM posts 2242 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) Back to top http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.9317 |
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