Thanks for your replay.But about the second question,I just add a third one. You mean that there is a difference between without strain and with small strain. Consider the case of small strain ,in the second full opt I should set the value of MD.TargetPressure and MD.TargetStress just as the OUTPUT file in the first internal opt shows.After the second full opt is done,we should check the Stress between the two opts from the OUTPUT. The last question is: both the case of small strain and without strain,we should check the Stress between the two opts from the OUTPUT.And both cases, the results should be close,if not, the calculation may be not credible. Is that all right? Dexi Shao
2014-08-26 4:33 GMT+08:00 Максим Арсентьев <[email protected]>: > 1. no > 2. this was only for check (MD.TargetPressure and MD.TargetStress from > the OUTPUT file in the first structual opt of STRAINED CELL) > left it default > > what about check? the results may be close, not exactly the same. > > Best wishes, Maxim > > > 2014-08-25 13:28 GMT+04:00 邵德喜 <[email protected]>: > > Dear everyone: >> I want to get a structure without strain,follow the maillist I have done >> twice structual optimizations with cell variable in the second one (full >> opt). >> Here I've left MD.TargetPressure defualt(0.0GPa).But after the second >> optimization is >> completed,I've found the cell kept no changed.Then I check the OUTPUT >> file and found >> cgvc: No target stress found. >> Two questions left: >> 1.Does the MD.TargetPressure (and MD.TargetStress) option determine >> whether the cell >> is variable when we have set MD.VariableCell True ? >> 2.I was told that when I want to get a structure with small strain I >> should set MD.TargetPressure (and MD.TargetStress) from the OUTPUT file in >> the first structual opt. >> But when I want to get a structure without strain ,how to set this >> option? Left it default or >> just as the case with small strain? >> Thanks in advance. >> Dexi Shao >> > > > > -- > Best wishes, > Maxim Arsent'ev, D.Sc.(Chemistry) > Laboratory of research of nanostructures > Institute of Silicate Chemistry of RAS >
