WSe2 bilayer with biaxial strain

[Gayani Pallewela]

Dear All,

I'm trying to make WSe2 bilayer with bilaxial strain on one layer.

The twist is equal to zero.

I have used the get_ang.inp from the MoS2_withGetang folder.

I'm not sure whether I'm doing this correct. I haven't change any parameters except the yellow highlighted ones.

Can you please explain whether this is correct?

Thanks.

range_nm:
-10 11

celldm_a:
3.164 3.164 25.0

a1:
0.5 0.8660254 0.0

a2:
-0.5 0.8660254 0.0

a3:
0.0 0.0 1.0

Number_basis_atoms_a:
3

celldm_b:
3.164 3.164 25.0

b1:
0.5 0.8660254 0.0

b2:
-0.5 0.8660254 0.0

b3:
0.0 0.0 1.0

Number_basis_atoms_b:
3

theta_range:
0.0 0.0 0.01

initial_mismatch_threshold (Angstrom):
0.5

final_mismatch_threshold (Angstrom):
0.00001

strain_tensor_vector:
'True'

strain_per:
1.0

strain_layer:
'Top'

DeepSearch:
'False'

fix_ang:
'True'

f_ang:
60

plot:
'N'

[Gayani Pallewela]

O have updated the file. But have the following error. Can you please comment on this

Note: Since strain_tensor_vector is True, only the top layer will be strained regardless of strain_layer

Traceback (most recent call last):

  File "/Users/gayani/Documents/Twister/SRC/get_angle.py", line 77, in <module>

    clt(a1,a2,b1,b2,theta_i,theta_f,dth,mismatch,strain_per,strain_layer,fix_ang,f_ang,range_nm_l,range_nm_u,th_er,alat_a,alat_b,nba_a,nba_b,plot,strain_tv,deepsearch)

  File "/Users/gayani/Documents/Twister/SRC/get_angle_funcs.py", line 589, in clt

    SL_m=comm.bcast(SL_m,root=0)

UnboundLocalError: local variable 'SL_m' referenced before assignment

range_nm:

0 1

'Both'

DeepSearch:

'False'

fix_ang:

'True'

f_ang:

60

plot:

'N'