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QuantumATK => General Questions and Answers => Topic started by: lknife on September 2, 2017, 03:44

Title: supercell from hexagonal to simple orthorhombic: a problem
Post by: lknife on September 2, 2017, 03:44

Dear experts,

I want to make a supercell from hexagonal unit cell to simple orthorhombic supercell. However, after transforming the lattice, some atoms are not on the expected position, please see the attached files, although it might also OK for the calculation. I want to know how to make the supercell with all the atoms bonded?

Thank you very much for your kind help!

Title: Re: supercell from hexagonal to simple orthorhombic: a problem
Post by: lknife on September 4, 2017, 06:45

Can anyone help me with this problem? Thanks a lot for your kind help!

Title: Re: supercell from hexagonal to simple orthorhombic: a problem
Post by: Jess Wellendorff on September 4, 2017, 09:09

It looks like the two atoms you have encircled are slightly outside the unit cell, which is no problem at all because of periodicity. But those atoms are therefore visually wrapped into the unit cell on the opposite side of the cell. So I think the conversion of lattice type went well.

Title: Re: supercell from hexagonal to simple orthorhombic: a problem
Post by: lknife on September 5, 2017, 02:39

Thank you very much for your reply. But how to do the conversion of the lattice type in this case?

Title: Re: supercell from hexagonal to simple orthorhombic: a problem
Post by: Jess Wellendorff on September 5, 2017, 11:54

I don't understand; it looks like you already did the conversion from Hexagonal to SimpleOrthorhombic.

Title: Re: supercell from hexagonal to simple orthorhombic: a problem
Post by: lknife on September 5, 2017, 13:33

oh, sorry I made a mistake on what you said! Thank you very much for your explanation.