The code enforce periodic boundary condition automatically so there must be something wrong in your input. how are oriented your unit cell lattice vectors in space ? are they compatible with the atomic coordinates you give ? have you visualized your cell using some visualization tool (like XCrysDen) that the cell is what you think it is ? Hope this help stefano
oulihui666 wrote: > Dear pwscf users, > Recently,I am now doing a large job of 'relax' calculation. The unit > cell contains 20 atoms and vacuum. We calculated the Pt(111) surface > with pwscf, we use a five-layer slab containing 20 Pt atoms, the atoms > in the bottom three layers are fixed, and the others are allowed to > relax. During calculation, the atoms in top two layers could not keep > the structure of (111) plane, I guess that periodic boundary condition > is not setted well, and How to set periodic boundary condition ? and > how to set translational symmetry ? This is my coordinate file below, > is there any problems ? > Thank you very much > Best wishes > Lihui Ou > ATOMIC_POSITIONS angstrom > > Pt -0.000000000 0.000000000 -9.062000000 0 0 0 > > Pt -0.000000000 2.775000000 -9.062000000 0 0 0 > > Pt 2.403000000 -1.387000000 -9.062000000 0 0 0 > > Pt 2.403000000 1.387000000 -9.062000000 0 0 0 > > Pt -0.000000000 -0.000000000 -2.265000000 1 1 1 > > Pt -0.000000000 2.775000000 -2.265000000 1 1 1 > > Pt 2.403000000 -1.387000000 -2.265000000 1 1 1 > > Pt 2.403000000 1.387000000 -2.265000000 1 1 1 > > Pt 1.602000000 0.000000000 -4.531000000 0 0 0 > > Pt 1.602000000 2.775000000 -4.531000000 0 0 0 > > Pt 4.005000000 -1.387000000 -4.531000000 0 0 0 > > Pt 4.005000000 1.387000000 -4.531000000 0 0 0 > > Pt 0.801000000 1.387000000 -6.796000000 0 0 0 > > Pt 0.801000000 4.162000000 -6.796000000 0 0 0 > Pt 3.204000000 0.000000000 -6.796000000 0 0 0 > Pt 3.204000000 2.775000000 -6.796000000 0 0 0 > > Pt 0.801000000 1.387000000 -0.000000000 1 1 1 > > Pt 0.801000000 4.162000000 -0.000000000 1 1 1 > > Pt 3204000000 -0.000000000 -0.000000000 1 1 1 > > Pt 3.204000000 2.775000000 -0.000000000 1 1 1 > > > -- > ====================================== > Lihui Ou > PH.D Candidate in Electrochemistry > College of Chemistry and Molecular Science > Wuhan University,/430072/,Hubei Province,China > /E-mail:oulihui666 at 126.com <mailto:oulihui666 at 126.com>/ > ====================================== > > > ------------------------------------------------------------------------ > ???? ?? ?? 2007 ?? ?? ?? ?? ?? ?? ?? ???? ?? ?? 10 ?? ?? ?? ?? ?? ?? > ?? ?? ??????>> > <http://event.mail.163.com/chanel/click.htm?from=NO_24&domain=126> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
