[Pw_forum] relaxation: mistake in finding the lowest energy structure
Josue Itsman Clavijo Penagos
jiclavijop at unal.edu.co
Fri Jul 1 18:00:40 CEST 2016
Some things to kinldy point out: First, don't use generic e-mail addresses,
use your institutional e-mail (those with edu.co suffix) instead. Secondly,
Use your university/college filiation for presenting yourself always. Third
by place, state your questions with as much information as possible, giving
specific data such as your input for pw.x, the goals you're planning to
achieve, and, more important, the type of "interaction" you are looking for
to calculate: binding energy? Van Der Waals forces? Hydrogen binding?
long-range interacions? electrostatic or magnetic interactions?
Otherwise, no one is capable of giving you some reasonable or sensible
Also, please clarify your observations. If you did a relax calculation ,
there is no way an intermediate structure has a lower energy than the final
converged one. Also, when you say 'vacuum is large enough' is relating to
avoiding periodic image interactions (due to periodic boundary conditions)
or related to allow atomic coordinates relax in an appropiate manner so
total stresses and forces meet your thresholds?
Universidad Nacional de Colombia
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