Dear users,
I am trying to anneal a structure from high temperature to low temperature under pressure. For this I used experimental parameters at high temperature and the following parameters in my input file:
=======
MD.TypeOfRun Anneal
MD.TargetPressure XXX GPa
MD.InitialTimeStep 1
MD.FinalTimeStep 10000
MD.LengthTimeStep 1 fs
MD.InitialTemperature 500.0 K
MD.TargetTemperature 1 K
MD.AnnealOption TemperatureAndPressure
=========
here, XXX=0,..., 10 (target pressure).
First of all, manual for 4.1.5 version tells that I can use "Target.Pressure" option instead of "MD.TargetPressure", but it seem it was ignored. Anyway, when I look how the MD is going, I see that lattice angles do not change at all:
initial:
%block LatticeVectors
9.5229997635 0.0000000000 0.0000000000
0.0000000000 16.4943199158 0.0000000000
0.0000000000 0.0000000000 6.6380000114
%endblock LatticeVectors
and after 300 steps:
9.535672771 0.000000000 0.000000000
0.000000000 16.513421151 0.000000000
0.000000000 0.000000000 6.647209416
so, angles are 90 degrees all the time.
It confuses me. If I do a structural relaxation of high temperature phase (not MD) it should transform to monoclinic structure with beta angle ~ 95 degrees. But it doesn't happen here. Am I missing some input parameter(s) for my calculations?
Thanks,
Sergey
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
