Dear @vincentm
I followed this tutorial: https://docs.nanoacademic.com/rescu/getting_started/relaxation/#constrained-relaxation
Using the xyz file:
8
#element x y z sx sy sz fx fy fz
Si 0.26 0 0 0 0 0 1 0 0
Si 0 4.9052 5.1052 0 0 0 0 1 0
Si 5.1052 0 5.3052 0 0 0 0 0 1
Si 5.1052 5.1052 0 0 0 0 0 0 0
Si 2.5526 2.5526 2.5526 0 0 0 0 0 0
Si 2.5526 7.6578 7.6578 0 0 0 0 0 0
Si 7.6578 2.5526 7.6578 0 0 0 0 0 0
Si 7.6578 7.6578 2.5526 0 0 0 0 0 0
However, when I performed the relaxation, I checked thesr.moveableAtomList
And it turns out to be:
0 0 0
1 1 1
1 1 1
1 1 1
1 1 1
1 1 1
1 1 1
1 1 1
which seems to be not a constrained relaxation.
The input file I used:
info.savepath = 'results/si_real_rlx'
info.calculationType = 'relaxation'
domain.latvec = 10.334398172*[1 0 0;0 1 0;0 0 1]
atom.xyz='si8.xyz'
domain.lowres = 0.3
kpoint.gridn = [3 3 3]
element(1).species = 'Si'
element(1).path = './Si_PBE_TZP.mat'
functional.list = {'XC_GGA_X_PBE','XC_GGA_C_PBE'};
sr.method = 'qn'
sr.tol = 2e-4
sr.relaxedstructure = 'si8_relaxed.xyz'
I am not sure whether I missed anything. Could you please help to take a look please? Thank you so much!
