On Mon, 2011-12-05 at 17:13 +0800, Lily Anh wrote: > > I am running a 'vc-md' calculation with PW.X in QE v4.1.1. The system > is bcc-Fe supercell of 16 atoms. The target temperature were set to > 600 K in the input file while the temperature goes up all the way to > more than 1000 K.
velocity rescaling is present in the variable-cell MD algorithm but it is not actually activated. You will need to initialize variables "ntimes" and "ntcheck", used by subroutine "vcmove" in PW/vcsubs.f90, to the number of thermalization steps to be performed and to the number of steps between thermalizations; or to use the development version (just fixed, maybe) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy