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? Sincerely, Merlin Meheut, ESS Department at UCLA -- Merlin M?heut 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 ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
