Hi Paolo, Thanks for the reply. I added the following lines in the &ions section:
? ? ntcheck=100, ? ? ? ! ?temperature is checked every ntcheck timesteps ? ? ntimes=10 ? ? ? ? ?! ?maximum number of velocity rescaling and the calculation crashes "? ? from ?read_namelists ?: error # ? ? ? ?88 ? ? ? reading namelist ions" How to fix this? Lily ________________________________ From: Paolo Giannozzi <giannozz at democritos.it> To: Lily Anh <lily_physics at yahoo.com.sg>; PWSCF Forum <pw_forum at pwscf.org> Sent: Monday, 5 December 2011, 23:10 Subject: Re: [Pw_forum] vc-md temperature increases 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111206/8903e422/attachment.htm
