Atomic Position Relaxation Results in unequal Bond Lengths
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asgharali_jan
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Atomic Position Relaxation Results in unequal Bond Lengths
I want to calculate elastic constants of RuBr2, material with MoS2 like structure and when I perform atomic relaxation using ISIF = 2...my structure badly changes and bond length between Ru and two Br atoms becomes unequal and one Br atom also moves out of central axis. I want that both bond lengths should be equally changed
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andreas.singraber
- Global Moderator
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Re: Atomic Position Relaxation Results in unequal Bond Lengths
Hello!
Please be more specific about your problem and attach input and output files according to the forum posting guidelines.
As far as I know it is not possible to apply constraints while running relaxation with IBRION > 0. Maybe you intended to change only the cell shape and/or volume while keeping the structure? If so, then have a look at the ISIF table and try with ISIF = 5, 6, 7.
In molecular dynamics (IBRION = 0) you can use the ICONST file to fix the bond lengths between selected atoms.
Best,
Andreas Singraber
Please be more specific about your problem and attach input and output files according to the forum posting guidelines.
As far as I know it is not possible to apply constraints while running relaxation with IBRION > 0. Maybe you intended to change only the cell shape and/or volume while keeping the structure? If so, then have a look at the ISIF table and try with ISIF = 5, 6, 7.
In molecular dynamics (IBRION = 0) you can use the ICONST file to fix the bond lengths between selected atoms.
Best,
Andreas Singraber