[Wannier] MoS2 bands using Wannier

Elio Physics elio-physics at live.com
Tue Jun 2 04:59:45 CEST 2015


Dear Aron, 
Thanks for your help. I completely agree that MoS2 does not need disentanglement contrary to graphene or Si for example; however I have been having problems switching it off. How do you switch disentanglement off? i tried by not specifying the windows;  Wannier still took disentanglement into consideration.. When I tried not to specify the number of bands, disentanglement was only done; however I got another error:
" param_read: mismatch in MoS2.eigError: examine the output/error file for details"I a not sure how to solve this. I have not specified nbands in any of the scf, nscf or win files. Based on the input i provided in my first e-mail could you please let me know how to change the input so I would turn off disentanglement without further errors?
Thank you in advance
Date: Mon, 1 Jun 2015 10:44:19 +0200
From: szaboa at iis.ee.ethz.ch
To: wannier at quantum-espresso.org
Subject: Re: [Wannier] MoS2 bands using Wannier


  
    
  
  
    Dear Elio,

      

      try to exclude the bottommost two bands (that are of sulfur s
      character) and use the Mo:l=2 S:l=1 projections to capture the
      next 11 bands. The lowest 13 bands are not supposed to be
      entangled with the higher ones, so you won't need to use the
      disentanglement method at all. Also, make sure that the ab initio
      calculation is converged. If it is a monolayer then you don't need
      to sample the Brillouin zone along the z direction, but in the
      in-plane direction I would suggest a higher, odd number of K
      points, eg: 15x15x1 mesh.

      

      Best,

      Aron Szabo

      IIS, ETH Zurich

      

      On 06/01/2015 02:18 AM, Elio Physics wrote:

    
    
      
      

        

        
          From: elio-physics at live.com

          To: yunpengwang85 at gmail.com

          Subject: RE: [Wannier] MoS2 bands using Wannier

          Date: Mon, 1 Jun 2015 03:17:47 +0300

          

          
          Dear Wang,
            

            
            I also used Mo:d and S:p as projections  but i still
              got the same problem.
            

            
            Regards
            

            
            Elio
            University of rondonia
            Br

              

              
                Date: Sun, 31 May 2015 20:15:01
                -0400

                Subject: Re: [Wannier] MoS2 bands using Wannier

                From: yunpengwang85 at gmail.com

                To: elio-physics at live.com

                

                
                  The
                    most important part in the WIN file is the
                    projection. You should use some reasonable
                    projections. Random projections would give you
                    random things.

                  
                
                

                  On Sun, May 31, 2015 at
                    8:05 PM, Elio Physics <elio-physics at live.com>
                    wrote:

                    
                      
                        Dear All,
                          

                          
                          I am trying to obtain the band structure
                            of MoS2 using Wannier. However the bands I
                            am obtaining are "wiggly" and do not agree
                            with the band structure using first
                            principle calculations. I believe that the
                            problem lies in the "disentanglement",
                            projection functions parts. I tried every
                            combination but nothing seems to work. i
                            would appreciate any help in this matter. 
                            The bands are attached to this e-mail. The
                             .WIN file input  I am using is:
                          

                          
                          
                            num_bands       =20
                             num_wann        =  11
                             num_iter        = 400
                            dis_froz_max=-1.8
                            dis_win_max=8.5
                             guiding_centres=true
                            

                            
                            ! SYSTEM
                            

                            
                            

                            
                            begin unit_cell_cart
                            bohr
                            5.8000000 0.0000000 0.0000000
                            -2.9000000 5.0229450 0.0000000
                            0.0000000 0.0000000 58.0000000
                            end unit_cell_cart
                            

                            
                            begin atoms_frac
                            Mo       0.222222300   0.636894700  
                              0.250005200
                            S        0.722222300   0.348218800
                               -0.266580000
                            S        0.722222400   0.348219400  
                              0.766574900
                            

                            
                            end atoms_frac
                            

                            
                            begin Projections
                            random
                            end Projections
                            

                            
                            

                            
                            begin kpoint_path
                            G 0.000000  0.000000  0.000000   X
                              0.3333333 0.3333333 0.0000000
                            X 0.3333333 0.3333333 0.0000000  Y
                              0.5000000 0.0000000 0.0000000
                            Y  0.5000000 0.0000000 0.0000000 G
                              0.0000000 0.0000000 0.000000
                            end kpoint_path
                            

                            
                            

                            
                            ! KPOINTS
                            

                            
                            mp_grid : 6 6 6
                            

                            
                            begin kpoints
                              0.00000000  0.00000000  0.00000000
                               4.629630e-03
                              0.00000000  0.00000000  0.16666667
                               4.629630e-03
                              0.00000000  0.00000000  0.33333333
                               4.629630e-03
                              0.00000000  0.00000000  0.50000000
                               4.629630e-03
                            ......
                          
                          

                          
                        
                      
                      

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                  -- 

                  --------------------------------------------------------

                    Yun-Peng Wang

                    Postdoctoral Associate

                    Department of Physics and the

                    Quantum Theory Project

                    University of Florida

                    ypwang at ufl.edu
                
              
            
          
        
      
      

      
      

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