[Pw_forum] Can QE outputs velocities in MD implemented by scf ?
tianlan at caltech.edu
Thu Jan 3 02:51:00 CET 2013
I am using scf to run the BO molecular dynamics (scf.x, not the cp.x code
which uses CPMD). However, I did not see the output of of velocities. The
.output files gives updated forces and coordinates, but there is no
information about velocity. In the .save file, I also did not find it. I
may get the velocity from updated coordinates in each step but that is a
crude approximation. I wonder whether scf MD could output the velocity or
not. Hopefully I just do not know this setup.
Ph.D. Candidate, Department of Applied Physics and Materials Science
California Institute of Technology,
Caltech M/C 138-78, Pasadena, CA, 91125
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