[QE-users] apply constant velocity on the atoms

Dear all, I have designed a model with two self-mated Fe(110) surfaces. During the dynamic simulations,the bottom layer of the lower slab (the substrate) was held rigid, while the upper slab (the counter-surface) was moved at constant velocity. How can I apply constant velocity on the

Re: [QE-users] Problem with generating q-points for lambda

Hi, I have answer for your 2nd question, If you generate k-points for the 4 4 4 mesh using your pw.x wrote: > Hello, > > I try to do el-ph calculations for noncentrosymmetric compounds ( > tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107)) > using QE 6.2.1: > > The

[QE-users] Problem with generating q-points for lambda

Hello, I try to do el-ph calculations for noncentrosymmetric compounds (  tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107)) using QE 6.2.1:    The calculations ph.x for q = 4 4 4 look follow:   bravais-lattice index =    7 celldm(1)=    7.90529  celldm(2)=  

[QE-users] about the option "assume_isolated=2D"

Dear all. Thibault, thank you very much for your help. Just realized that I used the vacuum level in eV, while it should be in Ry, as all output quantities of pp.x are in ATOMIC (RYDBERG) UNITS (unless otherwise explicitly specified). Thanks, Thibault, for pointing this out. Now, with the correct

Re: [QE-users] about the option "assume_isolated=2D"

Dear Juliana, In principle, with the flag "assume_isolated= 2D", there should be nothing to take out from the band energies. That is, the vacuum level is zero. The flag is designed to give the result one would get with the 3D code in the limit of infinite distance between the periodic images.