Elk / Discussion / Elk Users: TMD Nanoribbon in Code v7 vs v1

Hi again,

I'm having some trouble optimizing this input file for MoS2 ribbons. It was originally generated while using version 1.4.22 of the code, and the bandstructure was a little smoother and more closely similar to literature etc there. I thought adjusting rgkmax, gmaxvr, and nempty might account for differences (I'm using v 7.1.14 now) but they're not converging well and the electronic structure results stay similar.

Any guidance on clear issues with the input, and ideally optimizing including for optics, would be really appreciated.

tasks
0
10
20

nempty
120

rgkmax
4.0

gmaxvr
18

trimvg
.true.

vkloff
0.0 0.0 0.0

scissor
0.031

swidth
0.016

beta0
0.01

dos
600 100 5 : nwdos, ngrdos, nsmdos
-0.15 0.30 : wdos

plot1d
2 100
0.000000 0.000000 0.000000 ~G
0.000000 0.500000 0.000000 Z

ngridk
1 9 1

avec
13.0 0.000000000000 0.0000000
-0.5 0.866025403784 0.0000000
0.0 0.000000000000 9.5695067

scale
5.89972499

sppath
'/projects/sada0562/elk-7.1.14/species/'

atoms
2 : nspecies
'S.in' : spfname
12 : natoms
0.410256410256410 0.66666666 0.84913998
0.487179487179487 0.66666666 0.84913998
0.564102564102564 0.66666666 0.84913998
0.641025641025641 0.66666666 0.84913998
0.717948717948718 0.66666666 0.84913998
0.794871794871795 0.66666666 0.84913998
0.410256410256410 0.66666666 0.95264741
0.487179487179487 0.66666666 0.95264741
0.564102564102564 0.66666666 0.95264741
0.641025641025641 0.66666666 0.95264741
0.717948717948718 0.66666666 0.95264741
0.794871794871795 0.66666666 0.95264741

'Mo.in' : spfname
6 : natoms
0.435897435897436 0.33333333 0.90089369
0.512820512820513 0.33333333 0.90089369
0.589743589743590 0.33333333 0.90089369
0.666666666666667 0.33333333 0.90089369
0.743589743589744 0.33333333 0.90089369
0.820512820512820 0.33333333 0.90089369