Since BCC Fe is magnetic, I suspect you will get better results by adding nspin=2,
to your &system block. On 12/05/2011 04:13 AM, Lily Anh wrote: > Hi all, > > 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. I tried with a much larger supercell (128 atoms), this problem > still happens. > > Does anyone know how to fix this? > > Many thanks! > Lily > > > > I attached my input file here: > > &system > nosym=.t., ibrav = 0, celldm(1) =9.3,nat= 16, nbnd=300,ntyp= 1, > ecutwfc=40,ecutrho=400,occupations='smearing', smearing='mp', degauss=0.02 > / > &electrons > mixing_mode='TF' > mixing_beta= 0.7 > / -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC