[Wannier] wannier MoS2 bands again

Elio Physics elio-physics at live.com
Thu Jul 2 00:48:45 CEST 2015


Dear all,
I have been trying for quite some time now to reproduce electronic bands of a monolayer of MoS2 bands, but in vain.  The bands I am getting are kind of "wiggly". Anyone can help me on this matter.  the bands ' figure is attached and the .WIN input file is:
 num_wann        =  11 num_iter=300! SYSTEMexclude_bands:1,2search_shells=20
begin unit_cell_cartbohr6.0756016508 0.0003917262 0.0000000000-3.0374615776 5.2613166712 0.00000000000.0000000000 0.0000000000 57.9146940176end unit_cell_cart
begin atoms_fracMo       0.232815941   0.667313843   0.249637447S        0.756568434   0.364728921  -0.264806724S        0.756568571   0.364729538   0.764066183end atoms_frac
begin ProjectionsMo:dS:pend Projections

begin kpoint_pathG 0.000000  0.000000  0.000000   M 0.3333333 0.3333333 0.0000000M 0.3333333 0.3333333 0.0000000  K 0.5000000 0.0000000 0.0000000K  0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000end kpoint_path

! KPOINTS
mp_grid : 7 7 7begin kpoints 0.00000000  0.00000000  0.00000000  2.915452e-03  0.00000000  0.00000000  0.14285714  2.915452e-03  0.00000000  0.00000000  0.28571429  2.915452e-03  0.00000000  0.00000000  0.42857143  2.915452e-03  0.00000000  0.00000000  0.57142857  2.915452e-03  0.00000000  0.00000000  0.71428571  2.915452e-03  0.00000000  0.00000000  0.85714286  2.915452e-03  0.00000000  0.14285714  0.00000000  2.915452e-03  0.00000000  0.14285714  0.14285714  2.915452e-03........etc. 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150702/b06297f8/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MoS2-WAN.eps
Type: application/postscript
Size: 34487 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150702/b06297f8/attachment.eps>


More information about the Wannier mailing list