I am relaxing a NaCl supercell using RESCU. However, I found that when using option.replicateCell = 3*[1,1,1], I didn't get a supercell with 8x27 atoms, instead, I get a supercell with 8x27x27 atoms. I am not sure whether it is a bug or if I missed anything. This issue will not show if I just do a single-point SCF calculation info.calculationType = 'self-consistent'. It only shows for info.calculationType = 'relaxation'. The input is as below:
info.calculationType = 'relaxation'
info.savepath = './results/nacl_scf'
element(1).species = 'Na'
element(1).path = './Na_LDA_TZP.mat'
element(2).species = 'Cl'
element(2).path = './Cl_LDA_TZP.mat'
atom.element = [1 1 1 1 2 2 2 2]
atom.xyz = 10.33564013789*...
[[0.000000 0.000000 0.000000]
[0.000000 0.500000 0.500000]
[0.500000 0.000000 0.500000]
[0.500000 0.500000 0.000000]
[0.500000 0.000000 0.000000]
[0.500000 0.500000 0.500000]
[0.000000 0.000000 0.500000]
[0.000000 0.500000 0.000000]]
option.replicateCell = 3*[1,1,1]
domain.latvec = 10.33564013789*[1 0 0; 0 1 0; 0 0 1]
domain.lowres = 0.2
functional.libxc = true
functional.list = {'XC_LDA_X','XC_LDA_C_PW'}
kpoint.gridn = [1,1,1]
kpoint.sigma = 0 % advised for dfpt non-metallic systems
sr.method = 'qn'
sr.tol=1e-8
sr.relaxedstructure = 'nacl_relaxed.xyz'
resculog.out
## ATOMS ##
Number of (elements,atoms) = (2,5832)
Number of electrons = 1728
Ionic charge (e) = 46656
Net system charge (e) = 44928
And may I also ask whether this is only atomic relaxation? For cell relaxation, is that we can only do something like EOS method in RESCU+? Thank you!
