Re: [QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation
Thank you - I will try scaling XY and Z separatly. Dan On Wed, Aug 1, 2018 at 4:12 AM, Lorenzo Paulatto wrote: > Dear Dan, > I think you could get this effect by repeatedly alternating > cell_dofree="2Dshape" and cell_dofree="z". However, for an hexagonal > system, this won't do what I think you want to do. I.e. the hexagons can > still become distorted, if symmetry is broken. If symmetry is not broken, > you do not need any cell_dofree at all. > > kind regards > > > On 01/08/18 01:34, Dan Gil wrote: > >> Hi, >> >> I am having trouble understanding the pw.x documentation ( >> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm29). >> >> Is there an option where changes in X are coupled and changes in Z are >> independent? For example, the X will change with the same ratio (say >> 1.01) but the Z can change with a different ratio (say 0.98). >> >> Best Regards, >> >> Dan Gil >> PhD Candidate >> Department of Chemical and Biomolecular Engineering >> Case Western Reserve University >> >> >> >> ___ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> > -- > Lorenzo Paulatto - Paris > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation
Dear Dan, I think you could get this effect by repeatedly alternating cell_dofree="2Dshape" and cell_dofree="z". However, for an hexagonal system, this won't do what I think you want to do. I.e. the hexagons can still become distorted, if symmetry is broken. If symmetry is not broken, you do not need any cell_dofree at all. kind regards On 01/08/18 01:34, Dan Gil wrote: Hi, I am having trouble understanding the pw.x documentation (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm29). Is there an option where changes in X are coupled and changes in Z are independent? For example, the X will change with the same ratio (say 1.01) but the Z can change with a different ratio (say 0.98). Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation
Hi, I am having trouble understanding the pw.x documentation ( https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm29). Is there an option where changes in X are coupled and changes in Z are independent? For example, the X will change with the same ratio (say 1.01) but the Z can change with a different ratio (say 0.98). Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
