[Pw_forum] vc-relax on "loose" strctures

merlin meheut meheut at impmc.jussieu.fr
Tue Apr 14 01:30:57 CEST 2009

Dear PWSCF users,

I am trying to relax a structure consisting of a molecule surrounded  
by water molecules (a solvated molecule). When I realize a vc-relax  
calculation it gives me a good final structure. But when I am making  
an scf calculation on this structure, if the interatomic forces are  
ok, the pressure is too high (by 5 kbars). I guess it is related to  
the vc-relax algorithms, but the problem is that I cannot take this  
structure once again and relax it again, because in this case, the  
chosen temperature is very low (0.1K), maybe because the forces are  
well converged, and therefore it converges very, very slowly.

Is that possible to force pwscf to start with a given temperature?


  Merlin Meheut, ESS Department at UCLA

Merlin Méheut
professional adress:
595 Charles Young Drive East
3806 Geology Building
Los Angeles, California 90095-1597
United States of America
tel: 310 825 7934
cell phone: 310 893 4253

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