Eleni Chatzikyriakou

This is indeed one layer of material. I have tried different configurations, and the structure breaks every time. It looks like I should reduce the optimization step, although I have not ried it yet. By "default", you mean INFO.OUT? I see this line at the begining of INFO.OUT +---------------------------------------------------+ | Geometry optimisation run resuming from STATE.OUT | +---------------------------------------------------+ Although I am using tasks 2 Does this mean I should run 0 fir...

This is indeed one layer of material. I have tried different configurations, and the structure breaks every time. It looks like I should reduce the optimization step, although I have not ried it yet. By "default", you mean INFO.OUT? I see this line at the begining of INFO.OUT +---------------------------------------------------+ | Geometry optimisation run resuming from STATE.OUT | +---------------------------------------------------+ Although I am using tasks 2 Does this mean I should run 0 fir...

Dear Michael, It still doesn't work as I would like it: a) The lattice vectors do not change either with latvopt 1 or 2 (I am using elk v. 5.2.10) b) The atoms are spread inside the unit cell and the structure is broken (either with tshift=true or false)

It still doesn't work as I would like it: a) The lattice vectors do not change either with latvopt 1 or 2 (I am using elk v. 5.2.10) b) The atoms are spread inside the unit cell and the structure is broken (either with tshift=true or false)

Hello, I have tried this too, but I'm not sure the results are what I want. I don't understand why one of my atoms ends up at 0 0 0 ater running elk optimization. spacegroup.in 'P1' : hrmg 6.028830615883 6.028830615883 14.05861649203 : a, b, c 90.0 90.0 120.0000 : bc, ac, ab 1 1 3 : ncell .false. : primcell 2 : nspecies ’Mo’ : spsymb 1 : nwpos 0.66667 0.33333 0.50000 : wpos ’S’ 2 0.33333 0.66667 0.28965 0.33333 0.66667 0.71035 GEOMETRY.OUT ! Atomic positions generated by spacegroup version 1.2.01...