Hello Mehrnaz Anvari wrote: > Hello > > Thanks because of your attention.first I have to say, I couldn't > understand cell_dofree, I have celldm(1) & celldm(3) in my input, so how > could I insert cell_dofree.
Well, it depends what you want to do... with so little of informations it's hard to guess. > Second problem is when I choose > celldm(3)=10 after vc-rx the calculated stress along z become > approximately zero & when I put celldm(3)=3 it reached stress=-2 (& it > means that my cell is large). Here the point is not clear at all? Where is the problem? The calculates stress depends on the cell parameters, but also on what you put inside of you cell. So you should specify what kind of system you are studying and a sample for an input file. > I know for introducing one layer to system > I have to create vacuum in z so how could I choose the best value > between them? If you want to create vacuum layers between surfaces in a slab geometry, I think you should not look at stress, but rather at the convergence of total energy as a function of the vacuum thickness. HTH GS > Best Regards > Mehrnaz Anvari > Iran University Of Science & Technology > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
