Hi, Thanks for reporting the bug on the targetpressure. This will be fixed in the next release.
Could you share your complete input file? Den ons. 24. mar. 2021 kl. 22.10 skrev Sergey Lisenkov <proff...@yandex.ru>: > 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/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
