From elio-physics at live.com  Mon Jun  1 02:05:50 2015
From: elio-physics at live.com (Elio Physics)
Date: Mon, 1 Jun 2015 03:05:50 +0300
Subject: [Wannier] MoS2 bands using Wannier
Message-ID: <BLU179-W22A0A86BCE8D2F16976653EAB60@phx.gbl>

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        = 400dis_froz_max=-1.8dis_win_max=8.5 guiding_centres=true
! SYSTEM

begin unit_cell_cartbohr5.8000000 0.0000000 0.0000000-2.9000000 5.0229450 0.00000000.0000000 0.0000000 58.0000000end unit_cell_cart
begin atoms_fracMo       0.222222300   0.636894700   0.250005200S        0.722222300   0.348218800  -0.266580000S        0.722222400   0.348219400   0.766574900
end atoms_frac
begin Projectionsrandomend Projections

begin kpoint_pathG 0.000000  0.000000  0.000000   X 0.3333333 0.3333333 0.0000000X 0.3333333 0.3333333 0.0000000  Y 0.5000000 0.0000000 0.0000000Y  0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000end 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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From elio-physics at live.com  Mon Jun  1 02:18:38 2015
From: elio-physics at live.com (Elio Physics)
Date: Mon, 1 Jun 2015 03:18:38 +0300
Subject: [Wannier] MoS2 bands using Wannier
In-Reply-To: <BLU179-W78CDEA0256BE380D2D53EEEAB60@phx.gbl>
References: <BLU179-W22A0A86BCE8D2F16976653EAB60@phx.gbl>,
 <CAH9diMXz=zz_QXrm8Gb54GF0T-nOfJCeMSx_K31gDhnHEZHSaA@mail.gmail.com>,
 <BLU179-W78CDEA0256BE380D2D53EEEAB60@phx.gbl>
Message-ID: <BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl>



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
ElioUniversity of rondoniaBr

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        = 400dis_froz_max=-1.8dis_win_max=8.5 guiding_centres=true
! SYSTEM

begin unit_cell_cartbohr5.8000000 0.0000000 0.0000000-2.9000000 5.0229450 0.00000000.0000000 0.0000000 58.0000000end unit_cell_cart
begin atoms_fracMo       0.222222300   0.636894700   0.250005200S        0.722222300   0.348218800  -0.266580000S        0.722222400   0.348219400   0.766574900
end atoms_frac
begin Projectionsrandomend Projections

begin kpoint_pathG 0.000000  0.000000  0.000000   X 0.3333333 0.3333333 0.0000000X 0.3333333 0.3333333 0.0000000  Y 0.5000000 0.0000000 0.0000000Y  0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000end 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......
 		 	   		  

_______________________________________________

Wannier mailing list

Wannier at quantum-espresso.org

http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier




-- 
--------------------------------------------------------
Yun-Peng Wang
Postdoctoral Associate
Department of Physics and the
Quantum Theory Project
University of Florida
ypwang at ufl.edu
 		 	   		   		 	   		  
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From szaboa at iis.ee.ethz.ch  Mon Jun  1 10:44:19 2015
From: szaboa at iis.ee.ethz.ch (Aron Szabo)
Date: Mon, 01 Jun 2015 10:44:19 +0200
Subject: [Wannier] MoS2 bands using Wannier
In-Reply-To: <BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl>
References: <BLU179-W22A0A86BCE8D2F16976653EAB60@phx.gbl>,
 <CAH9diMXz=zz_QXrm8Gb54GF0T-nOfJCeMSx_K31gDhnHEZHSaA@mail.gmail.com>,
 <BLU179-W78CDEA0256BE380D2D53EEEAB60@phx.gbl>
 <BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl>
Message-ID: <556C1B63.2090809@iis.ee.ethz.ch>

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 
> <mailto: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
>     ......
>
>
>     _______________________________________________
>     Wannier mailing list
>     Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
>     http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
>
> -- 
> --------------------------------------------------------
> Yun-Peng Wang
> Postdoctoral Associate
> Department of Physics and the
> Quantum Theory Project
> University of Florida
> ypwang at ufl.edu <mailto:ypwang at ufl.edu>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From elio-physics at live.com  Tue Jun  2 04:59:45 2015
From: elio-physics at live.com (Elio Physics)
Date: Tue, 2 Jun 2015 05:59:45 +0300
Subject: [Wannier] MoS2 bands using Wannier
In-Reply-To: <556C1B63.2090809@iis.ee.ethz.ch>
References: <BLU179-W22A0A86BCE8D2F16976653EAB60@phx.gbl>, ,
 <CAH9diMXz=zz_QXrm8Gb54GF0T-nOfJCeMSx_K31gDhnHEZHSaA@mail.gmail.com>, ,
 <BLU179-W78CDEA0256BE380D2D53EEEAB60@phx.gbl>,
 <BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl>,
 <556C1B63.2090809@iis.ee.ethz.ch>
Message-ID: <BLU179-W11EB64D97FFB8EA7D31653EAB50@phx.gbl>

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
                            ......
                          
                          

                          
                        
                      
                      

                      _______________________________________________

                      Wannier mailing list

                      Wannier at quantum-espresso.org

                      http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

                      

                    
                  
                  

                  
                  

                  -- 

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

                    Yun-Peng Wang

                    Postdoctoral Associate

                    Department of Physics and the

                    Quantum Theory Project

                    University of Florida

                    ypwang at ufl.edu
                
              
            
          
        
      
      

      
      

      _______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

    
    

  


_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier 		 	   		  
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From yunpengwang85 at gmail.com  Tue Jun  2 05:04:03 2015
From: yunpengwang85 at gmail.com (Yunpeng Wang)
Date: Mon, 1 Jun 2015 23:04:03 -0400
Subject: [Wannier] MoS2 bands using Wannier
In-Reply-To: <BLU179-W11EB64D97FFB8EA7D31653EAB50@phx.gbl>
References: <BLU179-W22A0A86BCE8D2F16976653EAB60@phx.gbl>
 <CAH9diMXz=zz_QXrm8Gb54GF0T-nOfJCeMSx_K31gDhnHEZHSaA@mail.gmail.com>
 <BLU179-W78CDEA0256BE380D2D53EEEAB60@phx.gbl>
 <BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl>
 <556C1B63.2090809@iis.ee.ethz.ch>
 <BLU179-W11EB64D97FFB8EA7D31653EAB50@phx.gbl>
Message-ID: <CAH9diMWWROeAD250hGgYx-VeUXCwsfipCYhGPeFYzXoZBAnfFw@mail.gmail.com>

to use the exclude_bands tag.

On Mon, Jun 1, 2015 at 10:59 PM, Elio Physics <elio-physics at live.com> wrote:

> 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.eig
> Error: 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
> ......
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
>
> --
> --------------------------------------------------------
> Yun-Peng Wang
> Postdoctoral Associate
> Department of Physics and the
> Quantum Theory Project
> University of Florida
> ypwang at ufl.edu
>
>
> _______________________________________________
> Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
> _______________________________________________ Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>


-- 
--------------------------------------------------------
Yun-Peng Wang
Postdoctoral Associate
Department of Physics and the
Quantum Theory Project
University of Florida
ypwang at ufl.edu
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From szaboa at iis.ee.ethz.ch  Tue Jun  2 11:39:13 2015
From: szaboa at iis.ee.ethz.ch (Aron Szabo)
Date: Tue, 02 Jun 2015 11:39:13 +0200
Subject: [Wannier] MoS2 bands using Wannier
In-Reply-To: <CAH9diMWWROeAD250hGgYx-VeUXCwsfipCYhGPeFYzXoZBAnfFw@mail.gmail.com>
References: <BLU179-W22A0A86BCE8D2F16976653EAB60@phx.gbl>
 <CAH9diMXz=zz_QXrm8Gb54GF0T-nOfJCeMSx_K31gDhnHEZHSaA@mail.gmail.com>
 <BLU179-W78CDEA0256BE380D2D53EEEAB60@phx.gbl>
 <BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl>
 <556C1B63.2090809@iis.ee.ethz.ch>
 <BLU179-W11EB64D97FFB8EA7D31653EAB50@phx.gbl>
 <CAH9diMWWROeAD250hGgYx-VeUXCwsfipCYhGPeFYzXoZBAnfFw@mail.gmail.com>
Message-ID: <556D79C1.3080505@iis.ee.ethz.ch>

If you have the same number of bands as Wannier function then the 
disentanglement is switched off by default. So as Yunpeng wrote, use the 
exclude_bands option. In your case, if you had 20 bands in the ab initio 
calculation, then you should use exclude_bands = 1-2;14-20
It has to be specified when generating the projections and the overlaps 
with the ab-initio code. During the wannierization this command has no 
effect as far as I know.
(You might still need to explicitly specify num_bands= 11 before doing 
the wannierization)

Aron

On 06/02/2015 05:04 AM, Yunpeng Wang wrote:
> to use the exclude_bands tag.
>
> On Mon, Jun 1, 2015 at 10:59 PM, Elio Physics <elio-physics at live.com 
> <mailto:elio-physics at live.com>> wrote:
>
>     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.eig
>     Error: 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 <mailto:szaboa at iis.ee.ethz.ch>
>     To: wannier at quantum-espresso.org <mailto: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 <mailto:elio-physics at live.com>
>         To: yunpengwang85 at gmail.com <mailto: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 <mailto:yunpengwang85 at gmail.com>
>         To: elio-physics at live.com <mailto: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 <mailto: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
>             ......
>
>
>             _______________________________________________
>             Wannier mailing list
>             Wannier at quantum-espresso.org
>             <mailto:Wannier at quantum-espresso.org>
>             http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
>
>         -- 
>         --------------------------------------------------------
>         Yun-Peng Wang
>         Postdoctoral Associate
>         Department of Physics and the
>         Quantum Theory Project
>         University of Florida
>         ypwang at ufl.edu <mailto:ypwang at ufl.edu>
>
>
>         _______________________________________________
>         Wannier mailing list
>         Wannier at quantum-espresso.org  <mailto:Wannier at quantum-espresso.org>
>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
>     _______________________________________________ Wannier mailing
>     list Wannier at quantum-espresso.org
>     <mailto:Wannier at quantum-espresso.org>
>     http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>     _______________________________________________
>     Wannier mailing list
>     Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
>     http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
>
> -- 
> --------------------------------------------------------
> Yun-Peng Wang
> Postdoctoral Associate
> Department of Physics and the
> Quantum Theory Project
> University of Florida
> ypwang at ufl.edu <mailto:ypwang at ufl.edu>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From s.m.rezaeisani at gmail.com  Wed Jun 10 12:29:38 2015
From: s.m.rezaeisani at gmail.com (Seyed Mojtaba Rezaei Sani)
Date: Wed, 10 Jun 2015 14:59:38 +0430
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
Message-ID: <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>

Dear Prof. Marzari

As you suggested I checked input files and they were exactly identical. but
the difference in result remains.
I tried to make a change in calculations so I increased number of kpoints
in non scf and wannier calculations from
a mesh of 12*12*1 to 16*16*1. The result was an improvement in band
structure. you can find the plot attached. But
there are still some inadequacies to the pw band in the region gamma to X.
Again I increased the grid to a 24*24*1 mesh which encountered this error:

Unable to satisfy B1 with any of the first  12 shells
 Your cell might be very long, or you may have an irregular MP grid
 Try increasing the parameter search_shells in the win file (default=12)

Setting the parameter search_shells = 60 solved the problem but now
inadequacies are in the region S to Y (the plot is attached).
I don't know if there is any parameter that I could change to solve this
problem. Please give me any probable hint.
Thanks,

On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani <
s.m.rezaeisani at gmail.com> wrote:

> Dear Prof. Marzari
>
> As you suggested I checked input files and they were exactly identical.
> but the difference in result remains.
> I tried to make a change in calculations so I increased number of kpoints
> in non scf and wannier calculations from
> a mesh of 12*12*1 to 16*16*1. The result was an improvement in band
> structure. you can find the plot attached. But
> there are still some inadequacies to the pw band in the region gamma to X.
> Again I increased the grid to a 24*24*1 mesh which encountered this error:
>
> Unable to satisfy B1 with any of the first  12 shells
>  Your cell might be very long, or you may have an irregular MP grid
>  Try increasing the parameter search_shells in the win file (default=12)
>
> Setting the parameter search_shells = 60 solved the problem but now
> inadequacies are in the region S to Y (the plot is attached).
> I don't know if there is any parameter that I could change to solve this
> problem. Please give me any probable hint.
> Thanks,
>
> On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari <nicola.marzari at epfl.ch>
> wrote:
>
>>
>>
>> Well, the obvious thing to do is making sure your
>> inputs are exactly identical, you re-run the calculations
>> to make sure the error shows up again, and then you start
>> doing a diff in the output files of quantum-espresso, and
>> see where there is a difference.
>>
>>                                 nicola
>>
>>
>>
>>
>> On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
>>
>>> Dear Wannier90 users,
>>>
>>> I am trying to calculate wannier functions for phosphorene using
>>> wannier90. first I tried to plot band structure using both
>>> quantum-espresso and wannier90. Results were in good agreement. Now I
>>> have upgraded espresso to 5.1.2 version but with the same inputs the
>>> obtained results are not similar.
>>> All files are attached and here in .win input:
>>>
>>> num_bands        = 10
>>> num_wann         = 10
>>> num_iter         = 500
>>>
>>> Begin Unit_Cell_Cart
>>> Bohr
>>>      6.282237122     0.000000000     0.0000000000
>>>      0.000000000     8.651074073     0.0000000000
>>>      0.000000000     0.000000000     26.456165734
>>> End Unit_Cell_Cart
>>>
>>> Begin Atoms_Frac
>>> P1        0.010000000   0.086656382   0.152592466
>>> P1        0.010000000   0.913343530   0.001000000
>>> P2        0.510000000   0.413343618   0.152592466
>>> P2        0.510000000   0.586656470   0.001000000
>>> End Atoms_Frac
>>>
>>> Begin Projections
>>> P1:sp3
>>> P2:py
>>> End Projections
>>>
>>> bands_plot = true
>>>
>>> begin kpoint_path
>>> G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>>> x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>>> S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>>> Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>>> end kpoint_path
>>>
>>> mp_grid = 12 12 1
>>>
>>> begin kpoints
>>>    0.00000000  0.00000000  0.00000000
>>>   .
>>>   .
>>>   .
>>>    0.91666667  0.91666667  0.00000000
>>> End Kpoints
>>>
>>> I would greatly appreciate it if you kindly give me some hints.
>>>
>>> Best regards,
>>>
>>> --
>>> Seyed Mojtaba Rezaei Sani
>>>
>>> Institute for Research in Fundamental Sciences (IPM)
>>> School of Nano-Science
>>> Shahid Farbin Alley
>>> Shahid Lavasani st
>>> P.O. Box 19395-5531
>>> Tehran, Iran
>>> Tel: +98 21 2310  (3069)
>>>
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>>
>> --
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>
>
>
>
> --
> Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)
>



-- 
Seyed Mojtaba Rezaei Sani

Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310  (3069)
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From s.m.rezaeisani at gmail.com  Mon Jun 15 09:40:21 2015
From: s.m.rezaeisani at gmail.com (Seyed Mojtaba Rezaei Sani)
Date: Mon, 15 Jun 2015 12:10:21 +0430
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
Message-ID: <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>

Dear all

I am looking forward to receive any kind help.

On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani <
s.m.rezaeisani at gmail.com> wrote:

> Dear Prof. Marzari
>
> As you suggested I checked input files and they were exactly identical.
> but the difference in result remains.
> I tried to make a change in calculations so I increased number of kpoints
> in non scf and wannier calculations from
> a mesh of 12*12*1 to 16*16*1. The result was an improvement in band
> structure. you can find the plot attached. But
> there are still some inadequacies to the pw band in the region gamma to X.
> Again I increased the grid to a 24*24*1 mesh which encountered this error:
>
> Unable to satisfy B1 with any of the first  12 shells
>  Your cell might be very long, or you may have an irregular MP grid
>  Try increasing the parameter search_shells in the win file (default=12)
>
> Setting the parameter search_shells = 60 solved the problem but now
> inadequacies are in the region S to Y (the plot is attached).
> I don't know if there is any parameter that I could change to solve this
> problem. Please give me any probable hint.
> Thanks,
>
> On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani <
> s.m.rezaeisani at gmail.com> wrote:
>
>> Dear Prof. Marzari
>>
>> As you suggested I checked input files and they were exactly identical.
>> but the difference in result remains.
>> I tried to make a change in calculations so I increased number of kpoints
>> in non scf and wannier calculations from
>> a mesh of 12*12*1 to 16*16*1. The result was an improvement in band
>> structure. you can find the plot attached. But
>> there are still some inadequacies to the pw band in the region gamma to X.
>> Again I increased the grid to a 24*24*1 mesh which encountered this
>> error:
>>
>> Unable to satisfy B1 with any of the first  12 shells
>>  Your cell might be very long, or you may have an irregular MP grid
>>  Try increasing the parameter search_shells in the win file (default=12)
>>
>> Setting the parameter search_shells = 60 solved the problem but now
>> inadequacies are in the region S to Y (the plot is attached).
>> I don't know if there is any parameter that I could change to solve this
>> problem. Please give me any probable hint.
>> Thanks,
>>
>> On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari <nicola.marzari at epfl.ch>
>> wrote:
>>
>>>
>>>
>>> Well, the obvious thing to do is making sure your
>>> inputs are exactly identical, you re-run the calculations
>>> to make sure the error shows up again, and then you start
>>> doing a diff in the output files of quantum-espresso, and
>>> see where there is a difference.
>>>
>>>                                 nicola
>>>
>>>
>>>
>>>
>>> On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
>>>
>>>> Dear Wannier90 users,
>>>>
>>>> I am trying to calculate wannier functions for phosphorene using
>>>> wannier90. first I tried to plot band structure using both
>>>> quantum-espresso and wannier90. Results were in good agreement. Now I
>>>> have upgraded espresso to 5.1.2 version but with the same inputs the
>>>> obtained results are not similar.
>>>> All files are attached and here in .win input:
>>>>
>>>> num_bands        = 10
>>>> num_wann         = 10
>>>> num_iter         = 500
>>>>
>>>> Begin Unit_Cell_Cart
>>>> Bohr
>>>>      6.282237122     0.000000000     0.0000000000
>>>>      0.000000000     8.651074073     0.0000000000
>>>>      0.000000000     0.000000000     26.456165734
>>>> End Unit_Cell_Cart
>>>>
>>>> Begin Atoms_Frac
>>>> P1        0.010000000   0.086656382   0.152592466
>>>> P1        0.010000000   0.913343530   0.001000000
>>>> P2        0.510000000   0.413343618   0.152592466
>>>> P2        0.510000000   0.586656470   0.001000000
>>>> End Atoms_Frac
>>>>
>>>> Begin Projections
>>>> P1:sp3
>>>> P2:py
>>>> End Projections
>>>>
>>>> bands_plot = true
>>>>
>>>> begin kpoint_path
>>>> G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>>>> x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>>>> S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>>>> Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>>>> end kpoint_path
>>>>
>>>> mp_grid = 12 12 1
>>>>
>>>> begin kpoints
>>>>    0.00000000  0.00000000  0.00000000
>>>>   .
>>>>   .
>>>>   .
>>>>    0.91666667  0.91666667  0.00000000
>>>> End Kpoints
>>>>
>>>> I would greatly appreciate it if you kindly give me some hints.
>>>>
>>>> Best regards,
>>>>
>>>> --
>>>> Seyed Mojtaba Rezaei Sani
>>>>
>>>> Institute for Research in Fundamental Sciences (IPM)
>>>> School of Nano-Science
>>>> Shahid Farbin Alley
>>>> Shahid Lavasani st
>>>> P.O. Box 19395-5531
>>>> Tehran, Iran
>>>> Tel: +98 21 2310  (3069)
>>>>
>>>>
>>>> _______________________________________________
>>>> Wannier mailing list
>>>> Wannier at quantum-espresso.org
>>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>>
>>>>
>>> --
>>>
>>> ----------------------------------------------------------------------
>>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>>
>>
>>
>>
>> --
>> Seyed Mojtaba Rezaei Sani
>>
>> Institute for Research in Fundamental Sciences (IPM)
>> School of Nano-Science
>> Shahid Farbin Alley
>> Shahid Lavasani st
>> P.O. Box 19395-5531
>> Tehran, Iran
>> Tel: +98 21 2310  (3069)
>>
>
>
>
> --
> Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)
>



-- 
Seyed Mojtaba Rezaei Sani

Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310  (3069)
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From nicola.marzari at epfl.ch  Mon Jun 15 09:53:16 2015
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Mon, 15 Jun 2015 09:53:16 +0200
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
Message-ID: <557E846C.4050804@epfl.ch>



Hi Sani,


I had mentioned in my email that you should check both
your input and your output files - since the problems seem due
to the change in version of quantum-espresso (I do appreciate you
did check your input files, but I do wonder why you didn't
read the email in full, since it was asking about the output).

So - do you see any difference in the output files of quantum espresso?

 From your plots my first guess would be that you have some states that
are not converged at some k-point.

1) can you confirm that in an older version of QE everything
worked perfectly (*which one*?, and in 5.1.2 you have the problems below?

2) do the outputs in the two cases differ - for the QE runs, and for the
wannier runs, when run with *identical* inputs? If so, in what do they 
differ.

Let us know re 1) and 2) - thanks a lot,

			nicola



On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
> Dear all
>
> I am looking forward to receive any kind help.
>
> On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani
> <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>> wrote:
>
>     Dear Prof. Marzari
>
>     As you suggested I checked input files and they were exactly
>     identical. but the difference in result remains.
>     I tried to make a change in calculations so I increased number of
>     kpoints in non scf and wannier calculations from
>     a mesh of 12*12*1 to 16*16*1. The result was an improvement in band
>     structure. you can find the plot attached. But
>     there are still some inadequacies to the pw band in the region gamma
>     to X.
>     Again I increased the grid to a 24*24*1 mesh which encountered this
>     error:
>
>     Unable to satisfy B1 with any of the first  12 shells
>       Your cell might be very long, or you may have an irregular MP grid
>       Try increasing the parameter search_shells in the win file (default=12)
>
>     Setting the parameter search_shells = 60 solved the problem but now
>     inadequacies are in the region S to Y (the plot is attached).
>     I don't know if there is any parameter that I could change to solve
>     this problem. Please give me any probable hint.
>     Thanks,
>
>     On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani
>     <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>> wrote:
>
>         Dear Prof. Marzari
>
>         As you suggested I checked input files and they were exactly
>         identical. but the difference in result remains.
>         I tried to make a change in calculations so I increased number
>         of kpoints in non scf and wannier calculations from
>         a mesh of 12*12*1 to 16*16*1. The result was an improvement in
>         band structure. you can find the plot attached. But
>         there are still some inadequacies to the pw band in the region
>         gamma to X.
>         Again I increased the grid to a 24*24*1 mesh which encountered
>         this error:
>
>         Unable to satisfy B1 with any of the first  12 shells
>           Your cell might be very long, or you may have an irregular MP grid
>           Try increasing the parameter search_shells in the win file (default=12)
>
>         Setting the parameter search_shells = 60 solved the problem but
>         now inadequacies are in the region S to Y (the plot is attached).
>         I don't know if there is any parameter that I could change to
>         solve this problem. Please give me any probable hint.
>         Thanks,
>
>         On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari
>         <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>> wrote:
>
>
>
>             Well, the obvious thing to do is making sure your
>             inputs are exactly identical, you re-run the calculations
>             to make sure the error shows up again, and then you start
>             doing a diff in the output files of quantum-espresso, and
>             see where there is a difference.
>
>                                              nicola
>
>
>
>
>             On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
>
>                 Dear Wannier90 users,
>
>                 I am trying to calculate wannier functions for
>                 phosphorene using
>                 wannier90. first I tried to plot band structure using both
>                 quantum-espresso and wannier90. Results were in good
>                 agreement. Now I
>                 have upgraded espresso to 5.1.2 version but with the
>                 same inputs the
>                 obtained results are not similar.
>                 All files are attached and here in .win input:
>
>                 num_bands        = 10
>                 num_wann         = 10
>                 num_iter         = 500
>
>                 Begin Unit_Cell_Cart
>                 Bohr
>                       6.282237122     0.000000000     0.0000000000
>                       0.000000000     8.651074073     0.0000000000
>                       0.000000000     0.000000000     26.456165734
>                 End Unit_Cell_Cart
>
>                 Begin Atoms_Frac
>                 P1        0.010000000   0.086656382   0.152592466
>                 P1        0.010000000   0.913343530   0.001000000
>                 P2        0.510000000   0.413343618   0.152592466
>                 P2        0.510000000   0.586656470   0.001000000
>                 End Atoms_Frac
>
>                 Begin Projections
>                 P1:sp3
>                 P2:py
>                 End Projections
>
>                 bands_plot = true
>
>                 begin kpoint_path
>                 G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>                 x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>                 S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>                 Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>                 end kpoint_path
>
>                 mp_grid = 12 12 1
>
>                 begin kpoints
>                     0.00000000  0.00000000  0.00000000
>                    .
>                    .
>                    .
>                     0.91666667  0.91666667  0.00000000
>                 End Kpoints
>
>                 I would greatly appreciate it if you kindly give me some
>                 hints.
>
>                 Best regards,
>
>                 --
>                 Seyed Mojtaba Rezaei Sani
>
>                 Institute for Research in Fundamental Sciences (IPM)
>                 School of Nano-Science
>                 Shahid Farbin Alley
>                 Shahid Lavasani st
>                 P.O. Box 19395-5531
>                 Tehran, Iran
>                 Tel: +98 21 2310  (3069)
>
>
>                 _______________________________________________
>                 Wannier mailing list
>                 Wannier at quantum-espresso.org
>                 <mailto:Wannier at quantum-espresso.org>
>                 http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>             --
>
>             ----------------------------------------------------------------------
>             Prof Nicola Marzari, Chair of Theory and Simulation of
>             Materials, EPFL
>             Director, National Centre for Competence in Research NCCR
>             MARVEL, EPFL
>
>
>
>
>         --
>         Seyed Mojtaba Rezaei Sani
>
>         Institute for Research in Fundamental Sciences (IPM)
>         School of Nano-Science
>         Shahid Farbin Alley
>         Shahid Lavasani st
>         P.O. Box 19395-5531
>         Tehran, Iran
>         Tel: +98 21 2310  (3069)
>
>
>
>
>     --
>     Seyed Mojtaba Rezaei Sani
>
>     Institute for Research in Fundamental Sciences (IPM)
>     School of Nano-Science
>     Shahid Farbin Alley
>     Shahid Lavasani st
>     P.O. Box 19395-5531
>     Tehran, Iran
>     Tel: +98 21 2310  (3069)
>
>
>
>
> --
> Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL


From s.m.rezaeisani at gmail.com  Mon Jun 15 13:41:04 2015
From: s.m.rezaeisani at gmail.com (Seyed Mojtaba Rezaei Sani)
Date: Mon, 15 Jun 2015 16:11:04 +0430
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <557E846C.4050804@epfl.ch>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
 <557E846C.4050804@epfl.ch>
Message-ID: <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>

Hi Nicola

Thanks a lot for your kind response. Surely I did checked outputs before
too. There was no considerable difference between them and also there is no
unconverged band message. So I can say:

Re 1) Every thing works perfectly both in 5.1 and 5.1.2 versions except the
disappointing obtained wannier90 band structure by the later.
Re 2) No difference.

As more details, please find all in/output files for both versions (except
UNK ones which are too big) here:

https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0

Thanks again,

On Mon, Jun 15, 2015 at 12:23 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
> Hi Sani,
>
>
> I had mentioned in my email that you should check both
> your input and your output files - since the problems seem due
> to the change in version of quantum-espresso (I do appreciate you
> did check your input files, but I do wonder why you didn't
> read the email in full, since it was asking about the output).
>
> So - do you see any difference in the output files of quantum espresso?
>
> From your plots my first guess would be that you have some states that
> are not converged at some k-point.
>
> 1) can you confirm that in an older version of QE everything
> worked perfectly (*which one*?, and in 5.1.2 you have the problems below?
>
> 2) do the outputs in the two cases differ - for the QE runs, and for the
> wannier runs, when run with *identical* inputs? If so, in what do they
> differ.
>
> Let us know re 1) and 2) - thanks a lot,
>
>                         nicola
>
>
>
> On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
>
>> Dear all
>>
>> I am looking forward to receive any kind help.
>>
>> On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani
>> <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>> wrote:
>>
>>     Dear Prof. Marzari
>>
>>     As you suggested I checked input files and they were exactly
>>     identical. but the difference in result remains.
>>     I tried to make a change in calculations so I increased number of
>>     kpoints in non scf and wannier calculations from
>>     a mesh of 12*12*1 to 16*16*1. The result was an improvement in band
>>     structure. you can find the plot attached. But
>>     there are still some inadequacies to the pw band in the region gamma
>>     to X.
>>     Again I increased the grid to a 24*24*1 mesh which encountered this
>>     error:
>>
>>     Unable to satisfy B1 with any of the first  12 shells
>>       Your cell might be very long, or you may have an irregular MP grid
>>       Try increasing the parameter search_shells in the win file
>> (default=12)
>>
>>     Setting the parameter search_shells = 60 solved the problem but now
>>     inadequacies are in the region S to Y (the plot is attached).
>>     I don't know if there is any parameter that I could change to solve
>>     this problem. Please give me any probable hint.
>>     Thanks,
>>
>>     On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani
>>     <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>> wrote:
>>
>>         Dear Prof. Marzari
>>
>>         As you suggested I checked input files and they were exactly
>>         identical. but the difference in result remains.
>>         I tried to make a change in calculations so I increased number
>>         of kpoints in non scf and wannier calculations from
>>         a mesh of 12*12*1 to 16*16*1. The result was an improvement in
>>         band structure. you can find the plot attached. But
>>         there are still some inadequacies to the pw band in the region
>>         gamma to X.
>>         Again I increased the grid to a 24*24*1 mesh which encountered
>>         this error:
>>
>>         Unable to satisfy B1 with any of the first  12 shells
>>           Your cell might be very long, or you may have an irregular MP
>> grid
>>           Try increasing the parameter search_shells in the win file
>> (default=12)
>>
>>         Setting the parameter search_shells = 60 solved the problem but
>>         now inadequacies are in the region S to Y (the plot is attached).
>>         I don't know if there is any parameter that I could change to
>>         solve this problem. Please give me any probable hint.
>>         Thanks,
>>
>>         On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari
>>         <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>> wrote:
>>
>>
>>
>>             Well, the obvious thing to do is making sure your
>>             inputs are exactly identical, you re-run the calculations
>>             to make sure the error shows up again, and then you start
>>             doing a diff in the output files of quantum-espresso, and
>>             see where there is a difference.
>>
>>                                              nicola
>>
>>
>>
>>
>>             On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
>>
>>                 Dear Wannier90 users,
>>
>>                 I am trying to calculate wannier functions for
>>                 phosphorene using
>>                 wannier90. first I tried to plot band structure using both
>>                 quantum-espresso and wannier90. Results were in good
>>                 agreement. Now I
>>                 have upgraded espresso to 5.1.2 version but with the
>>                 same inputs the
>>                 obtained results are not similar.
>>                 All files are attached and here in .win input:
>>
>>                 num_bands        = 10
>>                 num_wann         = 10
>>                 num_iter         = 500
>>
>>                 Begin Unit_Cell_Cart
>>                 Bohr
>>                       6.282237122     0.000000000     0.0000000000
>>                       0.000000000     8.651074073     0.0000000000
>>                       0.000000000     0.000000000     26.456165734
>>                 End Unit_Cell_Cart
>>
>>                 Begin Atoms_Frac
>>                 P1        0.010000000   0.086656382   0.152592466
>>                 P1        0.010000000   0.913343530   0.001000000
>>                 P2        0.510000000   0.413343618   0.152592466
>>                 P2        0.510000000   0.586656470   0.001000000
>>                 End Atoms_Frac
>>
>>                 Begin Projections
>>                 P1:sp3
>>                 P2:py
>>                 End Projections
>>
>>                 bands_plot = true
>>
>>                 begin kpoint_path
>>                 G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>>                 x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>>                 S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>>                 Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>>                 end kpoint_path
>>
>>                 mp_grid = 12 12 1
>>
>>                 begin kpoints
>>                     0.00000000  0.00000000  0.00000000
>>                    .
>>                    .
>>                    .
>>                     0.91666667  0.91666667  0.00000000
>>                 End Kpoints
>>
>>                 I would greatly appreciate it if you kindly give me some
>>                 hints.
>>
>>                 Best regards,
>>
>>                 --
>>                 Seyed Mojtaba Rezaei Sani
>>
>>                 Institute for Research in Fundamental Sciences (IPM)
>>                 School of Nano-Science
>>                 Shahid Farbin Alley
>>                 Shahid Lavasani st
>>                 P.O. Box 19395-5531
>>                 Tehran, Iran
>>                 Tel: +98 21 2310  (3069)
>>
>>
>>                 _______________________________________________
>>                 Wannier mailing list
>>                 Wannier at quantum-espresso.org
>>                 <mailto:Wannier at quantum-espresso.org>
>>
>>
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
>>             --
>>
>>
>> ----------------------------------------------------------------------
>>             Prof Nicola Marzari, Chair of Theory and Simulation of
>>             Materials, EPFL
>>             Director, National Centre for Competence in Research NCCR
>>             MARVEL, EPFL
>>
>>
>>
>>
>>         --
>>         Seyed Mojtaba Rezaei Sani
>>
>>         Institute for Research in Fundamental Sciences (IPM)
>>         School of Nano-Science
>>         Shahid Farbin Alley
>>         Shahid Lavasani st
>>         P.O. Box 19395-5531
>>         Tehran, Iran
>>         Tel: +98 21 2310  (3069)
>>
>>
>>
>>
>>     --
>>     Seyed Mojtaba Rezaei Sani
>>
>>     Institute for Research in Fundamental Sciences (IPM)
>>     School of Nano-Science
>>     Shahid Farbin Alley
>>     Shahid Lavasani st
>>     P.O. Box 19395-5531
>>     Tehran, Iran
>>     Tel: +98 21 2310  (3069)
>>
>>
>>
>>
>> --
>> Seyed Mojtaba Rezaei Sani
>>
>> Institute for Research in Fundamental Sciences (IPM)
>> School of Nano-Science
>> Shahid Farbin Alley
>> Shahid Lavasani st
>> P.O. Box 19395-5531
>> Tehran, Iran
>> Tel: +98 21 2310  (3069)
>>
>
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>



-- 
Seyed Mojtaba Rezaei Sani

Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310  (3069)
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From nicola.marzari at epfl.ch  Mon Jun 15 14:17:23 2015
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Mon, 15 Jun 2015 14:17:23 +0200
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
 <557E846C.4050804@epfl.ch>
 <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>
Message-ID: <557EC253.20404@epfl.ch>


Thanks.

At first sight the two espresso codes give the same eigenvalues in the nscf,
but being run with two different parallelization choices, the
phases of the wannier functions will all be different, so
it's like dealing with two independent calculations. So the question is
for Wannier - to see if you have converged to the correct localized state,
or not. Usually, if the projections are correct, it shouldn't matter, but
maybe in this case they are not correct, and hten the codes randomly
converges, or not.

One of the outputs records a large imaginary part - that's a bad sign.
The other has two much less localized wavefunctions - maybe good, maybe
bad.

Can you try with projections that have a s orbital at every atom, and
a s orbital at every bond? Those should work, and it would be nice
to see that both codes give the same results.

Otherwise, we'll need to dig deeper.

			nicola




On 15/06/2015 13:41, Seyed Mojtaba Rezaei Sani wrote:
> Hi Nicola
>
> Thanks a lot for your kind response. Surely I did checked outputs before
> too. There was no considerable difference between them and also there is
> no unconverged band message. So I can say:
>
> Re 1) Every thing works perfectly both in 5.1 and 5.1.2 versions except
> the disappointing obtained wannier90 band structure by the later.
> Re 2) No difference.
>
> As more details, please find all in/output files for both versions
> (except UNK ones which are too big) here:
>
> https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0
>
> Thanks again,
>
> On Mon, Jun 15, 2015 at 12:23 PM, Nicola Marzari <nicola.marzari at epfl.ch
> <mailto:nicola.marzari at epfl.ch>> wrote:
>
>
>
>     Hi Sani,
>
>
>     I had mentioned in my email that you should check both
>     your input and your output files - since the problems seem due
>     to the change in version of quantum-espresso (I do appreciate you
>     did check your input files, but I do wonder why you didn't
>     read the email in full, since it was asking about the output).
>
>     So - do you see any difference in the output files of quantum espresso?
>
>      From your plots my first guess would be that you have some states that
>     are not converged at some k-point.
>
>     1) can you confirm that in an older version of QE everything
>     worked perfectly (*which one*?, and in 5.1.2 you have the problems
>     below?
>
>     2) do the outputs in the two cases differ - for the QE runs, and for the
>     wannier runs, when run with *identical* inputs? If so, in what do
>     they differ.
>
>     Let us know re 1) and 2) - thanks a lot,
>
>                              nicola
>
>
>
>     On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
>
>         Dear all
>
>         I am looking forward to receive any kind help.
>
>         On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani
>         <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>         <mailto:s.m.rezaeisani at gmail.com
>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>
>              Dear Prof. Marzari
>
>              As you suggested I checked input files and they were exactly
>              identical. but the difference in result remains.
>              I tried to make a change in calculations so I increased
>         number of
>              kpoints in non scf and wannier calculations from
>              a mesh of 12*12*1 to 16*16*1. The result was an improvement
>         in band
>              structure. you can find the plot attached. But
>              there are still some inadequacies to the pw band in the
>         region gamma
>              to X.
>              Again I increased the grid to a 24*24*1 mesh which
>         encountered this
>              error:
>
>              Unable to satisfy B1 with any of the first  12 shells
>                Your cell might be very long, or you may have an
>         irregular MP grid
>                Try increasing the parameter search_shells in the win
>         file (default=12)
>
>              Setting the parameter search_shells = 60 solved the problem
>         but now
>              inadequacies are in the region S to Y (the plot is attached).
>              I don't know if there is any parameter that I could change
>         to solve
>              this problem. Please give me any probable hint.
>              Thanks,
>
>              On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani
>              <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>         <mailto:s.m.rezaeisani at gmail.com
>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>
>                  Dear Prof. Marzari
>
>                  As you suggested I checked input files and they were
>         exactly
>                  identical. but the difference in result remains.
>                  I tried to make a change in calculations so I increased
>         number
>                  of kpoints in non scf and wannier calculations from
>                  a mesh of 12*12*1 to 16*16*1. The result was an
>         improvement in
>                  band structure. you can find the plot attached. But
>                  there are still some inadequacies to the pw band in the
>         region
>                  gamma to X.
>                  Again I increased the grid to a 24*24*1 mesh which
>         encountered
>                  this error:
>
>                  Unable to satisfy B1 with any of the first  12 shells
>                    Your cell might be very long, or you may have an
>         irregular MP grid
>                    Try increasing the parameter search_shells in the win
>         file (default=12)
>
>                  Setting the parameter search_shells = 60 solved the
>         problem but
>                  now inadequacies are in the region S to Y (the plot is
>         attached).
>                  I don't know if there is any parameter that I could
>         change to
>                  solve this problem. Please give me any probable hint.
>                  Thanks,
>
>                  On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari
>                  <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>
>         <mailto:nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>>>
>         wrote:
>
>
>
>                      Well, the obvious thing to do is making sure your
>                      inputs are exactly identical, you re-run the
>         calculations
>                      to make sure the error shows up again, and then you
>         start
>                      doing a diff in the output files of
>         quantum-espresso, and
>                      see where there is a difference.
>
>                                                       nicola
>
>
>
>
>                      On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
>
>                          Dear Wannier90 users,
>
>                          I am trying to calculate wannier functions for
>                          phosphorene using
>                          wannier90. first I tried to plot band structure
>         using both
>                          quantum-espresso and wannier90. Results were in
>         good
>                          agreement. Now I
>                          have upgraded espresso to 5.1.2 version but
>         with the
>                          same inputs the
>                          obtained results are not similar.
>                          All files are attached and here in .win input:
>
>                          num_bands        = 10
>                          num_wann         = 10
>                          num_iter         = 500
>
>                          Begin Unit_Cell_Cart
>                          Bohr
>                                6.282237122     0.000000000     0.0000000000
>                                0.000000000     8.651074073     0.0000000000
>                                0.000000000     0.000000000     26.456165734
>                          End Unit_Cell_Cart
>
>                          Begin Atoms_Frac
>                          P1        0.010000000   0.086656382   0.152592466
>                          P1        0.010000000   0.913343530   0.001000000
>                          P2        0.510000000   0.413343618   0.152592466
>                          P2        0.510000000   0.586656470   0.001000000
>                          End Atoms_Frac
>
>                          Begin Projections
>                          P1:sp3
>                          P2:py
>                          End Projections
>
>                          bands_plot = true
>
>                          begin kpoint_path
>                          G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>                          x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>                          S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>                          Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>                          end kpoint_path
>
>                          mp_grid = 12 12 1
>
>                          begin kpoints
>                              0.00000000  0.00000000  0.00000000
>                             .
>                             .
>                             .
>                              0.91666667  0.91666667  0.00000000
>                          End Kpoints
>
>                          I would greatly appreciate it if you kindly
>         give me some
>                          hints.
>
>                          Best regards,
>
>                          --
>                          Seyed Mojtaba Rezaei Sani
>
>                          Institute for Research in Fundamental Sciences
>         (IPM)
>                          School of Nano-Science
>                          Shahid Farbin Alley
>                          Shahid Lavasani st
>                          P.O. Box 19395-5531
>                          Tehran, Iran
>                          Tel: +98 21 2310  (3069)
>
>
>                          _______________________________________________
>                          Wannier mailing list
>         Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
>                          <mailto:Wannier at quantum-espresso.org
>         <mailto:Wannier at quantum-espresso.org>>
>
>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>                      --
>
>
>         ----------------------------------------------------------------------
>                      Prof Nicola Marzari, Chair of Theory and Simulation of
>                      Materials, EPFL
>                      Director, National Centre for Competence in
>         Research NCCR
>                      MARVEL, EPFL
>
>
>
>
>                  --
>                  Seyed Mojtaba Rezaei Sani
>
>                  Institute for Research in Fundamental Sciences (IPM)
>                  School of Nano-Science
>                  Shahid Farbin Alley
>                  Shahid Lavasani st
>                  P.O. Box 19395-5531
>                  Tehran, Iran
>                  Tel: +98 21 2310  (3069)
>
>
>
>
>              --
>              Seyed Mojtaba Rezaei Sani
>
>              Institute for Research in Fundamental Sciences (IPM)
>              School of Nano-Science
>              Shahid Farbin Alley
>              Shahid Lavasani st
>              P.O. Box 19395-5531
>              Tehran, Iran
>              Tel: +98 21 2310  (3069)
>
>
>
>
>         --
>         Seyed Mojtaba Rezaei Sani
>
>         Institute for Research in Fundamental Sciences (IPM)
>         School of Nano-Science
>         Shahid Farbin Alley
>         Shahid Lavasani st
>         P.O. Box 19395-5531
>         Tehran, Iran
>         Tel: +98 21 2310  (3069)
>
>
>     --
>
>     ----------------------------------------------------------------------
>     Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>     Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>
>
>
>
> --
> Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL


From nicola.marzari at epfl.ch  Thu Jun 25 21:17:18 2015
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Thu, 25 Jun 2015 21:17:18 +0200
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <557EC253.20404@epfl.ch>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
 <557E846C.4050804@epfl.ch>
 <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>
 <557EC253.20404@epfl.ch>
Message-ID: <558C53BE.6030609@epfl.ch>



Dear Seyed,


any news on this?

			nicola



On 15/06/2015 14:17, Nicola Marzari wrote:
>
> Thanks.
>
> At first sight the two espresso codes give the same eigenvalues in the
> nscf,
> but being run with two different parallelization choices, the
> phases of the wannier functions will all be different, so
> it's like dealing with two independent calculations. So the question is
> for Wannier - to see if you have converged to the correct localized state,
> or not. Usually, if the projections are correct, it shouldn't matter, but
> maybe in this case they are not correct, and hten the codes randomly
> converges, or not.
>
> One of the outputs records a large imaginary part - that's a bad sign.
> The other has two much less localized wavefunctions - maybe good, maybe
> bad.
>
> Can you try with projections that have a s orbital at every atom, and
> a s orbital at every bond? Those should work, and it would be nice
> to see that both codes give the same results.
>
> Otherwise, we'll need to dig deeper.
>
>              nicola
>
>
>
>
> On 15/06/2015 13:41, Seyed Mojtaba Rezaei Sani wrote:
>> Hi Nicola
>>
>> Thanks a lot for your kind response. Surely I did checked outputs before
>> too. There was no considerable difference between them and also there is
>> no unconverged band message. So I can say:
>>
>> Re 1) Every thing works perfectly both in 5.1 and 5.1.2 versions except
>> the disappointing obtained wannier90 band structure by the later.
>> Re 2) No difference.
>>
>> As more details, please find all in/output files for both versions
>> (except UNK ones which are too big) here:
>>
>> https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0
>>
>> Thanks again,
>>
>> On Mon, Jun 15, 2015 at 12:23 PM, Nicola Marzari <nicola.marzari at epfl.ch
>> <mailto:nicola.marzari at epfl.ch>> wrote:
>>
>>
>>
>>     Hi Sani,
>>
>>
>>     I had mentioned in my email that you should check both
>>     your input and your output files - since the problems seem due
>>     to the change in version of quantum-espresso (I do appreciate you
>>     did check your input files, but I do wonder why you didn't
>>     read the email in full, since it was asking about the output).
>>
>>     So - do you see any difference in the output files of quantum
>> espresso?
>>
>>      From your plots my first guess would be that you have some states
>> that
>>     are not converged at some k-point.
>>
>>     1) can you confirm that in an older version of QE everything
>>     worked perfectly (*which one*?, and in 5.1.2 you have the problems
>>     below?
>>
>>     2) do the outputs in the two cases differ - for the QE runs, and
>> for the
>>     wannier runs, when run with *identical* inputs? If so, in what do
>>     they differ.
>>
>>     Let us know re 1) and 2) - thanks a lot,
>>
>>                              nicola
>>
>>
>>
>>     On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
>>
>>         Dear all
>>
>>         I am looking forward to receive any kind help.
>>
>>         On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani
>>         <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>>         <mailto:s.m.rezaeisani at gmail.com
>>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>>
>>              Dear Prof. Marzari
>>
>>              As you suggested I checked input files and they were exactly
>>              identical. but the difference in result remains.
>>              I tried to make a change in calculations so I increased
>>         number of
>>              kpoints in non scf and wannier calculations from
>>              a mesh of 12*12*1 to 16*16*1. The result was an improvement
>>         in band
>>              structure. you can find the plot attached. But
>>              there are still some inadequacies to the pw band in the
>>         region gamma
>>              to X.
>>              Again I increased the grid to a 24*24*1 mesh which
>>         encountered this
>>              error:
>>
>>              Unable to satisfy B1 with any of the first  12 shells
>>                Your cell might be very long, or you may have an
>>         irregular MP grid
>>                Try increasing the parameter search_shells in the win
>>         file (default=12)
>>
>>              Setting the parameter search_shells = 60 solved the problem
>>         but now
>>              inadequacies are in the region S to Y (the plot is
>> attached).
>>              I don't know if there is any parameter that I could change
>>         to solve
>>              this problem. Please give me any probable hint.
>>              Thanks,
>>
>>              On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani
>>              <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>>         <mailto:s.m.rezaeisani at gmail.com
>>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>>
>>                  Dear Prof. Marzari
>>
>>                  As you suggested I checked input files and they were
>>         exactly
>>                  identical. but the difference in result remains.
>>                  I tried to make a change in calculations so I increased
>>         number
>>                  of kpoints in non scf and wannier calculations from
>>                  a mesh of 12*12*1 to 16*16*1. The result was an
>>         improvement in
>>                  band structure. you can find the plot attached. But
>>                  there are still some inadequacies to the pw band in the
>>         region
>>                  gamma to X.
>>                  Again I increased the grid to a 24*24*1 mesh which
>>         encountered
>>                  this error:
>>
>>                  Unable to satisfy B1 with any of the first  12 shells
>>                    Your cell might be very long, or you may have an
>>         irregular MP grid
>>                    Try increasing the parameter search_shells in the win
>>         file (default=12)
>>
>>                  Setting the parameter search_shells = 60 solved the
>>         problem but
>>                  now inadequacies are in the region S to Y (the plot is
>>         attached).
>>                  I don't know if there is any parameter that I could
>>         change to
>>                  solve this problem. Please give me any probable hint.
>>                  Thanks,
>>
>>                  On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari
>>                  <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>
>>         <mailto:nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>>>
>>         wrote:
>>
>>
>>
>>                      Well, the obvious thing to do is making sure your
>>                      inputs are exactly identical, you re-run the
>>         calculations
>>                      to make sure the error shows up again, and then you
>>         start
>>                      doing a diff in the output files of
>>         quantum-espresso, and
>>                      see where there is a difference.
>>
>>                                                       nicola
>>
>>
>>
>>
>>                      On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani
>> wrote:
>>
>>                          Dear Wannier90 users,
>>
>>                          I am trying to calculate wannier functions for
>>                          phosphorene using
>>                          wannier90. first I tried to plot band structure
>>         using both
>>                          quantum-espresso and wannier90. Results were in
>>         good
>>                          agreement. Now I
>>                          have upgraded espresso to 5.1.2 version but
>>         with the
>>                          same inputs the
>>                          obtained results are not similar.
>>                          All files are attached and here in .win input:
>>
>>                          num_bands        = 10
>>                          num_wann         = 10
>>                          num_iter         = 500
>>
>>                          Begin Unit_Cell_Cart
>>                          Bohr
>>                                6.282237122     0.000000000
>> 0.0000000000
>>                                0.000000000     8.651074073
>> 0.0000000000
>>                                0.000000000     0.000000000
>> 26.456165734
>>                          End Unit_Cell_Cart
>>
>>                          Begin Atoms_Frac
>>                          P1        0.010000000   0.086656382
>> 0.152592466
>>                          P1        0.010000000   0.913343530
>> 0.001000000
>>                          P2        0.510000000   0.413343618
>> 0.152592466
>>                          P2        0.510000000   0.586656470
>> 0.001000000
>>                          End Atoms_Frac
>>
>>                          Begin Projections
>>                          P1:sp3
>>                          P2:py
>>                          End Projections
>>
>>                          bands_plot = true
>>
>>                          begin kpoint_path
>>                          G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>>                          x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>>                          S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>>                          Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>>                          end kpoint_path
>>
>>                          mp_grid = 12 12 1
>>
>>                          begin kpoints
>>                              0.00000000  0.00000000  0.00000000
>>                             .
>>                             .
>>                             .
>>                              0.91666667  0.91666667  0.00000000
>>                          End Kpoints
>>
>>                          I would greatly appreciate it if you kindly
>>         give me some
>>                          hints.
>>
>>                          Best regards,
>>
>>                          --
>>                          Seyed Mojtaba Rezaei Sani
>>
>>                          Institute for Research in Fundamental Sciences
>>         (IPM)
>>                          School of Nano-Science
>>                          Shahid Farbin Alley
>>                          Shahid Lavasani st
>>                          P.O. Box 19395-5531
>>                          Tehran, Iran
>>                          Tel: +98 21 2310  (3069)
>>
>>
>>                          _______________________________________________
>>                          Wannier mailing list
>>         Wannier at quantum-espresso.org
>> <mailto:Wannier at quantum-espresso.org>
>>                          <mailto:Wannier at quantum-espresso.org
>>         <mailto:Wannier at quantum-espresso.org>>
>>
>>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
>>                      --
>>
>>
>>
>> ----------------------------------------------------------------------
>>                      Prof Nicola Marzari, Chair of Theory and
>> Simulation of
>>                      Materials, EPFL
>>                      Director, National Centre for Competence in
>>         Research NCCR
>>                      MARVEL, EPFL
>>
>>
>>
>>
>>                  --
>>                  Seyed Mojtaba Rezaei Sani
>>
>>                  Institute for Research in Fundamental Sciences (IPM)
>>                  School of Nano-Science
>>                  Shahid Farbin Alley
>>                  Shahid Lavasani st
>>                  P.O. Box 19395-5531
>>                  Tehran, Iran
>>                  Tel: +98 21 2310  (3069)
>>
>>
>>
>>
>>              --
>>              Seyed Mojtaba Rezaei Sani
>>
>>              Institute for Research in Fundamental Sciences (IPM)
>>              School of Nano-Science
>>              Shahid Farbin Alley
>>              Shahid Lavasani st
>>              P.O. Box 19395-5531
>>              Tehran, Iran
>>              Tel: +98 21 2310  (3069)
>>
>>
>>
>>
>>         --
>>         Seyed Mojtaba Rezaei Sani
>>
>>         Institute for Research in Fundamental Sciences (IPM)
>>         School of Nano-Science
>>         Shahid Farbin Alley
>>         Shahid Lavasani st
>>         P.O. Box 19395-5531
>>         Tehran, Iran
>>         Tel: +98 21 2310  (3069)
>>
>>
>>     --
>>
>>
>> ----------------------------------------------------------------------
>>     Prof Nicola Marzari, Chair of Theory and Simulation of Materials,
>> EPFL
>>     Director, National Centre for Competence in Research NCCR MARVEL,
>> EPFL
>>
>>
>>
>>
>> --
>> Seyed Mojtaba Rezaei Sani
>>
>> Institute for Research in Fundamental Sciences (IPM)
>> School of Nano-Science
>> Shahid Farbin Alley
>> Shahid Lavasani st
>> P.O. Box 19395-5531
>> Tehran, Iran
>> Tel: +98 21 2310  (3069)
>

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL


From s.m.rezaeisani at gmail.com  Mon Jun 29 09:38:36 2015
From: s.m.rezaeisani at gmail.com (Seyed Mojtaba Rezaei Sani)
Date: Mon, 29 Jun 2015 12:08:36 +0430
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <558C53BE.6030609@epfl.ch>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
 <557E846C.4050804@epfl.ch>
 <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>
 <557EC253.20404@epfl.ch> <558C53BE.6030609@epfl.ch>
Message-ID: <CAADUHkkno_46TGv2su3047FSAffQyUmS0AKnrg8Hiq5dGHtUMg@mail.gmail.com>

Dear Nicola,

Thanks. Phosphorene has four P atoms in its unit cell so considering 10
valence bands and therefore 10 WFs, we can't fit a projection of s orbital
on every atom and bond to this number.
But I have found new thing. Instead of increasing the number of kpoints in
wannier input, I chose a coarser grid which seems to be fine enough to
provide converged WFs with both versions of codes. The resulted band
structure completely matches the PWscf one but there is an error in
transport section implies that there are 0 unit cells and Wfs inside the
principal layer:

 *---------------------------------------------------------------------------*
 |
TRANSPORT                                    |
 *---------------------------------------------------------------------------*


 Calculation of Quantum Conductance and DoS: bulk mode

 Maximum imaginary part of the real-space Hamiltonian:     0.189159

 ------------------------------------------------------------------------------
     Maximum real part of the real-space Hamiltonian at each lattice point
         --------------------------------------------------------------
            Lattice point R           Max |H_ij(R)|
                  -1                     0.000000
                   0                     7.773991
                   1                     0.000000
         --------------------------------------------------------------

 Number of unit cells inside the principal layer:     0
 Number of Wannier Functions inside the principal layer:     0

 Calculating quantum conductance and density of states...
 ERROR:  IN ZGESV IN tran_transfer, INFO=          -4
 Exiting.......
 tran_transfer: problem in ZGESV 1



in/output files are attached. Any help would be greatly appreciated.
I have a stupid question too, What are the satisfying values for the
imaginary part and spread of WFs?



On Thu, Jun 25, 2015 at 11:47 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
> Dear Seyed,
>
>
> any news on this?
>
>                         nicola
>
>
>
>
> On 15/06/2015 14:17, Nicola Marzari wrote:
>
>>
>> Thanks.
>>
>> At first sight the two espresso codes give the same eigenvalues in the
>> nscf,
>> but being run with two different parallelization choices, the
>> phases of the wannier functions will all be different, so
>> it's like dealing with two independent calculations. So the question is
>> for Wannier - to see if you have converged to the correct localized state,
>> or not. Usually, if the projections are correct, it shouldn't matter, but
>> maybe in this case they are not correct, and hten the codes randomly
>> converges, or not.
>>
>> One of the outputs records a large imaginary part - that's a bad sign.
>> The other has two much less localized wavefunctions - maybe good, maybe
>> bad.
>>
>> Can you try with projections that have a s orbital at every atom, and
>> a s orbital at every bond? Those should work, and it would be nice
>> to see that both codes give the same results.
>>
>> Otherwise, we'll need to dig deeper.
>>
>>              nicola
>>
>>
>>
>>
>> On 15/06/2015 13:41, Seyed Mojtaba Rezaei Sani wrote:
>>
>>> Hi Nicola
>>>
>>> Thanks a lot for your kind response. Surely I did checked outputs before
>>> too. There was no considerable difference between them and also there is
>>> no unconverged band message. So I can say:
>>>
>>> Re 1) Every thing works perfectly both in 5.1 and 5.1.2 versions except
>>> the disappointing obtained wannier90 band structure by the later.
>>> Re 2) No difference.
>>>
>>> As more details, please find all in/output files for both versions
>>> (except UNK ones which are too big) here:
>>>
>>> https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0
>>>
>>> Thanks again,
>>>
>>> On Mon, Jun 15, 2015 at 12:23 PM, Nicola Marzari <nicola.marzari at epfl.ch
>>> <mailto:nicola.marzari at epfl.ch>> wrote:
>>>
>>>
>>>
>>>     Hi Sani,
>>>
>>>
>>>     I had mentioned in my email that you should check both
>>>     your input and your output files - since the problems seem due
>>>     to the change in version of quantum-espresso (I do appreciate you
>>>     did check your input files, but I do wonder why you didn't
>>>     read the email in full, since it was asking about the output).
>>>
>>>     So - do you see any difference in the output files of quantum
>>> espresso?
>>>
>>>      From your plots my first guess would be that you have some states
>>> that
>>>     are not converged at some k-point.
>>>
>>>     1) can you confirm that in an older version of QE everything
>>>     worked perfectly (*which one*?, and in 5.1.2 you have the problems
>>>     below?
>>>
>>>     2) do the outputs in the two cases differ - for the QE runs, and
>>> for the
>>>     wannier runs, when run with *identical* inputs? If so, in what do
>>>     they differ.
>>>
>>>     Let us know re 1) and 2) - thanks a lot,
>>>
>>>                              nicola
>>>
>>>
>>>
>>>     On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
>>>
>>>         Dear all
>>>
>>>         I am looking forward to receive any kind help.
>>>
>>>         On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani
>>>         <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>>>         <mailto:s.m.rezaeisani at gmail.com
>>>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>>>
>>>              Dear Prof. Marzari
>>>
>>>              As you suggested I checked input files and they were exactly
>>>              identical. but the difference in result remains.
>>>              I tried to make a change in calculations so I increased
>>>         number of
>>>              kpoints in non scf and wannier calculations from
>>>              a mesh of 12*12*1 to 16*16*1. The result was an improvement
>>>         in band
>>>              structure. you can find the plot attached. But
>>>              there are still some inadequacies to the pw band in the
>>>         region gamma
>>>              to X.
>>>              Again I increased the grid to a 24*24*1 mesh which
>>>         encountered this
>>>              error:
>>>
>>>              Unable to satisfy B1 with any of the first  12 shells
>>>                Your cell might be very long, or you may have an
>>>         irregular MP grid
>>>                Try increasing the parameter search_shells in the win
>>>         file (default=12)
>>>
>>>              Setting the parameter search_shells = 60 solved the problem
>>>         but now
>>>              inadequacies are in the region S to Y (the plot is
>>> attached).
>>>              I don't know if there is any parameter that I could change
>>>         to solve
>>>              this problem. Please give me any probable hint.
>>>              Thanks,
>>>
>>>              On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani
>>>              <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>>>         <mailto:s.m.rezaeisani at gmail.com
>>>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>>>
>>>                  Dear Prof. Marzari
>>>
>>>                  As you suggested I checked input files and they were
>>>         exactly
>>>                  identical. but the difference in result remains.
>>>                  I tried to make a change in calculations so I increased
>>>         number
>>>                  of kpoints in non scf and wannier calculations from
>>>                  a mesh of 12*12*1 to 16*16*1. The result was an
>>>         improvement in
>>>                  band structure. you can find the plot attached. But
>>>                  there are still some inadequacies to the pw band in the
>>>         region
>>>                  gamma to X.
>>>                  Again I increased the grid to a 24*24*1 mesh which
>>>         encountered
>>>                  this error:
>>>
>>>                  Unable to satisfy B1 with any of the first  12 shells
>>>                    Your cell might be very long, or you may have an
>>>         irregular MP grid
>>>                    Try increasing the parameter search_shells in the win
>>>         file (default=12)
>>>
>>>                  Setting the parameter search_shells = 60 solved the
>>>         problem but
>>>                  now inadequacies are in the region S to Y (the plot is
>>>         attached).
>>>                  I don't know if there is any parameter that I could
>>>         change to
>>>                  solve this problem. Please give me any probable hint.
>>>                  Thanks,
>>>
>>>                  On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari
>>>                  <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>
>>>         <mailto:nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>>>
>>>         wrote:
>>>
>>>
>>>
>>>                      Well, the obvious thing to do is making sure your
>>>                      inputs are exactly identical, you re-run the
>>>         calculations
>>>                      to make sure the error shows up again, and then you
>>>         start
>>>                      doing a diff in the output files of
>>>         quantum-espresso, and
>>>                      see where there is a difference.
>>>
>>>                                                       nicola
>>>
>>>
>>>
>>>
>>>                      On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani
>>> wrote:
>>>
>>>                          Dear Wannier90 users,
>>>
>>>                          I am trying to calculate wannier functions for
>>>                          phosphorene using
>>>                          wannier90. first I tried to plot band structure
>>>         using both
>>>                          quantum-espresso and wannier90. Results were in
>>>         good
>>>                          agreement. Now I
>>>                          have upgraded espresso to 5.1.2 version but
>>>         with the
>>>                          same inputs the
>>>                          obtained results are not similar.
>>>                          All files are attached and here in .win input:
>>>
>>>                          num_bands        = 10
>>>                          num_wann         = 10
>>>                          num_iter         = 500
>>>
>>>                          Begin Unit_Cell_Cart
>>>                          Bohr
>>>                                6.282237122     0.000000000
>>> 0.0000000000
>>>                                0.000000000     8.651074073
>>> 0.0000000000
>>>                                0.000000000     0.000000000
>>> 26.456165734
>>>                          End Unit_Cell_Cart
>>>
>>>                          Begin Atoms_Frac
>>>                          P1        0.010000000   0.086656382
>>> 0.152592466
>>>                          P1        0.010000000   0.913343530
>>> 0.001000000
>>>                          P2        0.510000000   0.413343618
>>> 0.152592466
>>>                          P2        0.510000000   0.586656470
>>> 0.001000000
>>>                          End Atoms_Frac
>>>
>>>                          Begin Projections
>>>                          P1:sp3
>>>                          P2:py
>>>                          End Projections
>>>
>>>                          bands_plot = true
>>>
>>>                          begin kpoint_path
>>>                          G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>>>                          x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>>>                          S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>>>                          Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>>>                          end kpoint_path
>>>
>>>                          mp_grid = 12 12 1
>>>
>>>                          begin kpoints
>>>                              0.00000000  0.00000000  0.00000000
>>>                             .
>>>                             .
>>>                             .
>>>                              0.91666667  0.91666667  0.00000000
>>>                          End Kpoints
>>>
>>>                          I would greatly appreciate it if you kindly
>>>         give me some
>>>                          hints.
>>>
>>>                          Best regards,
>>>
>>>                          --
>>>                          Seyed Mojtaba Rezaei Sani
>>>
>>>                          Institute for Research in Fundamental Sciences
>>>         (IPM)
>>>                          School of Nano-Science
>>>                          Shahid Farbin Alley
>>>                          Shahid Lavasani st
>>>                          P.O. Box 19395-5531
>>>                          Tehran, Iran
>>>                          Tel: +98 21 2310  (3069)
>>>
>>>
>>>                          _______________________________________________
>>>                          Wannier mailing list
>>>         Wannier at quantum-espresso.org
>>> <mailto:Wannier at quantum-espresso.org>
>>>                          <mailto:Wannier at quantum-espresso.org
>>>         <mailto:Wannier at quantum-espresso.org>>
>>>
>>>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>>
>>>                      --
>>>
>>>
>>>
>>> ----------------------------------------------------------------------
>>>                      Prof Nicola Marzari, Chair of Theory and
>>> Simulation of
>>>                      Materials, EPFL
>>>                      Director, National Centre for Competence in
>>>         Research NCCR
>>>                      MARVEL, EPFL
>>>
>>>
>>>
>>>
>>>                  --
>>>                  Seyed Mojtaba Rezaei Sani
>>>
>>>                  Institute for Research in Fundamental Sciences (IPM)
>>>                  School of Nano-Science
>>>                  Shahid Farbin Alley
>>>                  Shahid Lavasani st
>>>                  P.O. Box 19395-5531
>>>                  Tehran, Iran
>>>                  Tel: +98 21 2310  (3069)
>>>
>>>
>>>
>>>
>>>              --
>>>              Seyed Mojtaba Rezaei Sani
>>>
>>>              Institute for Research in Fundamental Sciences (IPM)
>>>              School of Nano-Science
>>>              Shahid Farbin Alley
>>>              Shahid Lavasani st
>>>              P.O. Box 19395-5531
>>>              Tehran, Iran
>>>              Tel: +98 21 2310  (3069)
>>>
>>>
>>>
>>>
>>>         --
>>>         Seyed Mojtaba Rezaei Sani
>>>
>>>         Institute for Research in Fundamental Sciences (IPM)
>>>         School of Nano-Science
>>>         Shahid Farbin Alley
>>>         Shahid Lavasani st
>>>         P.O. Box 19395-5531
>>>         Tehran, Iran
>>>         Tel: +98 21 2310  (3069)
>>>
>>>
>>>     --
>>>
>>>
>>> ----------------------------------------------------------------------
>>>     Prof Nicola Marzari, Chair of Theory and Simulation of Materials,
>>> EPFL
>>>     Director, National Centre for Competence in Research NCCR MARVEL,
>>> EPFL
>>>
>>>
>>>
>>>
>>> --
>>> Seyed Mojtaba Rezaei Sani
>>>
>>> Institute for Research in Fundamental Sciences (IPM)
>>> School of Nano-Science
>>> Shahid Farbin Alley
>>> Shahid Lavasani st
>>> P.O. Box 19395-5531
>>> Tehran, Iran
>>> Tel: +98 21 2310  (3069)
>>>
>>
>>
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>



-- 
Seyed Mojtaba Rezaei Sani

Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310  (3069)
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From szaboa at iis.ee.ethz.ch  Mon Jun 29 10:52:12 2015
From: szaboa at iis.ee.ethz.ch (Aron Szabo)
Date: Mon, 29 Jun 2015 10:52:12 +0200
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <CAADUHkkno_46TGv2su3047FSAffQyUmS0AKnrg8Hiq5dGHtUMg@mail.gmail.com>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
 <557E846C.4050804@epfl.ch>
 <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>
 <557EC253.20404@epfl.ch> <558C53BE.6030609@epfl.ch>
 <CAADUHkkno_46TGv2su3047FSAffQyUmS0AKnrg8Hiq5dGHtUMg@mail.gmail.com>
Message-ID: <5591073C.1030104@iis.ee.ethz.ch>

Dear Seyed,

I've managed to get nicely converged Wannier functions for phosphorene 
by using sp3 projections on each 4 atoms, therefore including 6 
conduction bands in the calculation too with the disentanglement method. 
The largest spread was 2 A^2. In my experience it should not be much 
larger than 3 A^2 for most semiconductors. And the imaginary part of the 
Hamiltonian should be practically 0 everywhere (or in the order of 
magnitude of 1e-6). I was using 21x21x1 k points. I did not check with 
an even mesh, but sometimes it matters a lot for the wannierization 
whether you use even or odd mesh. I've used VASP, and I'm not an expert 
with espresso, and I did not look into you input and output files. Just 
wanted share my experience with phosphorene.

Best,
Aron

On 06/29/2015 09:38 AM, Seyed Mojtaba Rezaei Sani wrote:
> Dear Nicola,
>
> Thanks. Phosphorene has four P atoms in its unit cell so considering 
> 10 valence bands and therefore 10 WFs, we can't fit a projection of s 
> orbital on every atom and bond to this number.
> But I have found new thing. Instead of increasing the number of 
> kpoints in wannier input, I chose a coarser grid which seems to be 
> fine enough to provide converged WFs with both versions of codes. The 
> resulted band structure completely matches the PWscf one but there is 
> an error in transport section implies that there are 0 unit cells and 
> Wfs inside the principal layer:
>
>  *---------------------------------------------------------------------------*
>  | TRANSPORT                                    |
>  *---------------------------------------------------------------------------*
>
>
>  Calculation of Quantum Conductance and DoS: bulk mode
>
>  Maximum imaginary part of the real-space Hamiltonian: 0.189159
>
>  ------------------------------------------------------------------------------
>      Maximum real part of the real-space Hamiltonian at each lattice point
> --------------------------------------------------------------
>             Lattice point R           Max |H_ij(R)|
>                   -1                     0.000000
>                    0                     7.773991
>                    1                     0.000000
> --------------------------------------------------------------
>
>  Number of unit cells inside the principal layer:     0
>  Number of Wannier Functions inside the principal layer: 0
>
>  Calculating quantum conductance and density of states...
>  ERROR:  IN ZGESV IN tran_transfer, INFO=          -4
>  Exiting.......
>  tran_transfer: problem in ZGESV 1
>
>
>
> in/output files are attached. Any help would be greatly appreciated.
> I have a stupid question too, What are the satisfying values for the 
> imaginary part and spread of WFs?
>
>
>
> On Thu, Jun 25, 2015 at 11:47 PM, Nicola Marzari 
> <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>> wrote:
>
>
>
>     Dear Seyed,
>
>
>     any news on this?
>
>                             nicola
>
>
>
>
>     On 15/06/2015 14:17, Nicola Marzari wrote:
>
>
>         Thanks.
>
>         At first sight the two espresso codes give the same
>         eigenvalues in the
>         nscf,
>         but being run with two different parallelization choices, the
>         phases of the wannier functions will all be different, so
>         it's like dealing with two independent calculations. So the
>         question is
>         for Wannier - to see if you have converged to the correct
>         localized state,
>         or not. Usually, if the projections are correct, it shouldn't
>         matter, but
>         maybe in this case they are not correct, and hten the codes
>         randomly
>         converges, or not.
>
>         One of the outputs records a large imaginary part - that's a
>         bad sign.
>         The other has two much less localized wavefunctions - maybe
>         good, maybe
>         bad.
>
>         Can you try with projections that have a s orbital at every
>         atom, and
>         a s orbital at every bond? Those should work, and it would be nice
>         to see that both codes give the same results.
>
>         Otherwise, we'll need to dig deeper.
>
>                      nicola
>
>
>
>
>         On 15/06/2015 13:41, Seyed Mojtaba Rezaei Sani wrote:
>
>             Hi Nicola
>
>             Thanks a lot for your kind response. Surely I did checked
>             outputs before
>             too. There was no considerable difference between them and
>             also there is
>             no unconverged band message. So I can say:
>
>             Re 1) Every thing works perfectly both in 5.1 and 5.1.2
>             versions except
>             the disappointing obtained wannier90 band structure by the
>             later.
>             Re 2) No difference.
>
>             As more details, please find all in/output files for both
>             versions
>             (except UNK ones which are too big) here:
>
>             https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0
>
>             Thanks again,
>
>             On Mon, Jun 15, 2015 at 12:23 PM, Nicola Marzari
>             <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>
>             <mailto:nicola.marzari at epfl.ch
>             <mailto:nicola.marzari at epfl.ch>>> wrote:
>
>
>
>                 Hi Sani,
>
>
>                 I had mentioned in my email that you should check both
>                 your input and your output files - since the problems
>             seem due
>                 to the change in version of quantum-espresso (I do
>             appreciate you
>                 did check your input files, but I do wonder why you didn't
>                 read the email in full, since it was asking about the
>             output).
>
>                 So - do you see any difference in the output files of
>             quantum
>             espresso?
>
>                  From your plots my first guess would be that you have
>             some states
>             that
>                 are not converged at some k-point.
>
>                 1) can you confirm that in an older version of QE
>             everything
>                 worked perfectly (*which one*?, and in 5.1.2 you have
>             the problems
>                 below?
>
>                 2) do the outputs in the two cases differ - for the QE
>             runs, and
>             for the
>                 wannier runs, when run with *identical* inputs? If so,
>             in what do
>                 they differ.
>
>                 Let us know re 1) and 2) - thanks a lot,
>
>                                          nicola
>
>
>
>                 On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
>
>                     Dear all
>
>                     I am looking forward to receive any kind help.
>
>                     On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba
>             Rezaei Sani
>                     <s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>
>             <mailto:s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>>
>                     <mailto:s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>
>                     <mailto:s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>>>> wrote:
>
>                          Dear Prof. Marzari
>
>                          As you suggested I checked input files and
>             they were exactly
>                          identical. but the difference in result remains.
>                          I tried to make a change in calculations so I
>             increased
>                     number of
>                          kpoints in non scf and wannier calculations from
>                          a mesh of 12*12*1 to 16*16*1. The result was
>             an improvement
>                     in band
>                          structure. you can find the plot attached. But
>                          there are still some inadequacies to the pw
>             band in the
>                     region gamma
>                          to X.
>                          Again I increased the grid to a 24*24*1 mesh
>             which
>                     encountered this
>                          error:
>
>                          Unable to satisfy B1 with any of the first 
>             12 shells
>                            Your cell might be very long, or you may
>             have an
>                     irregular MP grid
>                            Try increasing the parameter search_shells
>             in the win
>                     file (default=12)
>
>                          Setting the parameter search_shells = 60
>             solved the problem
>                     but now
>                          inadequacies are in the region S to Y (the
>             plot is
>             attached).
>                          I don't know if there is any parameter that I
>             could change
>                     to solve
>                          this problem. Please give me any probable hint.
>                          Thanks,
>
>                          On Wed, Jun 10, 2015 at 2:53 PM, Seyed
>             Mojtaba Rezaei Sani
>                          <s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>
>             <mailto:s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>>
>                     <mailto:s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>
>                     <mailto:s.m.rezaeisani at gmail.com
>             <mailto:s.m.rezaeisani at gmail.com>>>> wrote:
>
>                              Dear Prof. Marzari
>
>                              As you suggested I checked input files
>             and they were
>                     exactly
>                              identical. but the difference in result
>             remains.
>                              I tried to make a change in calculations
>             so I increased
>                     number
>                              of kpoints in non scf and wannier
>             calculations from
>                              a mesh of 12*12*1 to 16*16*1. The result
>             was an
>                     improvement in
>                              band structure. you can find the plot
>             attached. But
>                              there are still some inadequacies to the
>             pw band in the
>                     region
>                              gamma to X.
>                              Again I increased the grid to a 24*24*1
>             mesh which
>                     encountered
>                              this error:
>
>                              Unable to satisfy B1 with any of the
>             first  12 shells
>                                Your cell might be very long, or you
>             may have an
>                     irregular MP grid
>                                Try increasing the parameter
>             search_shells in the win
>                     file (default=12)
>
>                              Setting the parameter search_shells = 60
>             solved the
>                     problem but
>                              now inadequacies are in the region S to Y
>             (the plot is
>                     attached).
>                              I don't know if there is any parameter
>             that I could
>                     change to
>                              solve this problem. Please give me any
>             probable hint.
>                              Thanks,
>
>                              On Thu, May 28, 2015 at 12:39 PM, Nicola
>             Marzari
>                              <nicola.marzari at epfl.ch
>             <mailto:nicola.marzari at epfl.ch>
>             <mailto:nicola.marzari at epfl.ch
>             <mailto:nicola.marzari at epfl.ch>>
>                     <mailto:nicola.marzari at epfl.ch
>             <mailto:nicola.marzari at epfl.ch>
>             <mailto:nicola.marzari at epfl.ch
>             <mailto:nicola.marzari at epfl.ch>>>>
>                     wrote:
>
>
>
>                                  Well, the obvious thing to do is
>             making sure your
>                                  inputs are exactly identical, you
>             re-run the
>                     calculations
>                                  to make sure the error shows up
>             again, and then you
>                     start
>                                  doing a diff in the output files of
>                     quantum-espresso, and
>                                  see where there is a difference.
>
>               nicola
>
>
>
>
>                                  On 28/05/2015 09:07, Seyed Mojtaba
>             Rezaei Sani
>             wrote:
>
>                                      Dear Wannier90 users,
>
>                                      I am trying to calculate wannier
>             functions for
>                                      phosphorene using
>                                      wannier90. first I tried to plot
>             band structure
>                     using both
>                                      quantum-espresso and wannier90.
>             Results were in
>                     good
>                                      agreement. Now I
>                                      have upgraded espresso to 5.1.2
>             version but
>                     with the
>                                      same inputs the
>                                      obtained results are not similar.
>                                      All files are attached and here
>             in .win input:
>
>                                      num_bands        = 10
>                                      num_wann         = 10
>                                      num_iter         = 500
>
>                                      Begin Unit_Cell_Cart
>                                      Bohr
>                                            6.282237122  0.000000000
>             0.0000000000
>                                            0.000000000  8.651074073
>             0.0000000000
>                                            0.000000000  0.000000000
>             26.456165734
>                                      End Unit_Cell_Cart
>
>                                      Begin Atoms_Frac
>                                      P1        0.010000000  0.086656382
>             0.152592466
>                                      P1        0.010000000  0.913343530
>             0.001000000
>                                      P2        0.510000000  0.413343618
>             0.152592466
>                                      P2        0.510000000  0.586656470
>             0.001000000
>                                      End Atoms_Frac
>
>                                      Begin Projections
>                                      P1:sp3
>                                      P2:py
>                                      End Projections
>
>                                      bands_plot = true
>
>                                      begin kpoint_path
>                                      G 0.0000 0.0000 0.0000 X 0.5000
>             0.0000 0.0000
>                                      x 0.5000 0.0000 0.0000 S 0.5000
>             0.5000 0.0000
>                                      S 0.5000 0.5000 0.0000 Y 0.0000
>             0.5000 0.0000
>                                      Y 0.0000 0.5000 0.0000 G 0.0000
>             0.0000 0.0000
>                                      end kpoint_path
>
>                                      mp_grid = 12 12 1
>
>                                      begin kpoints
>                                          0.00000000  0.00000000 0.00000000
>                                         .
>                                         .
>                                         .
>                                          0.91666667  0.91666667 0.00000000
>                                      End Kpoints
>
>                                      I would greatly appreciate it if
>             you kindly
>                     give me some
>                                      hints.
>
>                                      Best regards,
>
>                                      --
>                                      Seyed Mojtaba Rezaei Sani
>
>                                      Institute for Research in
>             Fundamental Sciences
>                     (IPM)
>                                      School of Nano-Science
>                                      Shahid Farbin Alley
>                                      Shahid Lavasani st
>                                      P.O. Box 19395-5531
>                                      Tehran, Iran
>                                      Tel: +98 21 2310  (3069)
>
>
>              _______________________________________________
>                                      Wannier mailing list
>             Wannier at quantum-espresso.org
>             <mailto:Wannier at quantum-espresso.org>
>             <mailto:Wannier at quantum-espresso.org
>             <mailto:Wannier at quantum-espresso.org>>
>                                    
>              <mailto:Wannier at quantum-espresso.org
>             <mailto:Wannier at quantum-espresso.org>
>                     <mailto:Wannier at quantum-espresso.org
>             <mailto:Wannier at quantum-espresso.org>>>
>
>             http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>                                  --
>
>
>
>             ----------------------------------------------------------------------
>                                  Prof Nicola Marzari, Chair of Theory and
>             Simulation of
>                                  Materials, EPFL
>                                  Director, National Centre for
>             Competence in
>                     Research NCCR
>                                  MARVEL, EPFL
>
>
>
>
>                              --
>                              Seyed Mojtaba Rezaei Sani
>
>                              Institute for Research in Fundamental
>             Sciences (IPM)
>                              School of Nano-Science
>                              Shahid Farbin Alley
>                              Shahid Lavasani st
>                              P.O. Box 19395-5531
>                              Tehran, Iran
>                              Tel: +98 21 2310  (3069)
>
>
>
>
>                          --
>                          Seyed Mojtaba Rezaei Sani
>
>                          Institute for Research in Fundamental
>             Sciences (IPM)
>                          School of Nano-Science
>                          Shahid Farbin Alley
>                          Shahid Lavasani st
>                          P.O. Box 19395-5531
>                          Tehran, Iran
>                          Tel: +98 21 2310  (3069)
>
>
>
>
>                     --
>                     Seyed Mojtaba Rezaei Sani
>
>                     Institute for Research in Fundamental Sciences (IPM)
>                     School of Nano-Science
>                     Shahid Farbin Alley
>                     Shahid Lavasani st
>                     P.O. Box 19395-5531
>                     Tehran, Iran
>                     Tel: +98 21 2310  (3069)
>
>
>                 --
>
>
>             ----------------------------------------------------------------------
>                 Prof Nicola Marzari, Chair of Theory and Simulation of
>             Materials,
>             EPFL
>                 Director, National Centre for Competence in Research
>             NCCR MARVEL,
>             EPFL
>
>
>
>
>             --
>             Seyed Mojtaba Rezaei Sani
>
>             Institute for Research in Fundamental Sciences (IPM)
>             School of Nano-Science
>             Shahid Farbin Alley
>             Shahid Lavasani st
>             P.O. Box 19395-5531
>             Tehran, Iran
>             Tel: +98 21 2310  (3069)
>
>
>
>     -- 
>
>     ----------------------------------------------------------------------
>     Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>     Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>
>
>
>
> -- 
> Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From s.m.rezaeisani at gmail.com  Tue Jun 30 11:03:48 2015
From: s.m.rezaeisani at gmail.com (Seyed Mojtaba Rezaei Sani)
Date: Tue, 30 Jun 2015 13:33:48 +0430
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <5591073C.1030104@iis.ee.ethz.ch>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
 <5566CD33.2070206@epfl.ch>
 <CAADUHk=HFEnO=-yzHM9pY2kERa3XV8Mw_McLi73XimA=gGb=xw@mail.gmail.com>
 <CAADUHkkKNwKCHsgcFFDjPOu_CMBzYRBnHMtZW-yPjo1Qt16zmw@mail.gmail.com>
 <CAADUHk=iJ+C-cUO0TM0SphCX56djjqUZiq2-D1PbL67fa5s8Bw@mail.gmail.com>
 <557E846C.4050804@epfl.ch>
 <CAADUHkkxP7dhPeGpH6Yt4XJW92mmFsHPdKrfzMD2_BXghdQq4w@mail.gmail.com>
 <557EC253.20404@epfl.ch> <558C53BE.6030609@epfl.ch>
 <CAADUHkkno_46TGv2su3047FSAffQyUmS0AKnrg8Hiq5dGHtUMg@mail.gmail.com>
 <5591073C.1030104@iis.ee.ethz.ch>
Message-ID: <CAADUHkkwbFtuds7epW30y5H9XFTwiBjro_mvx9Eeu-GW6HAp2g@mail.gmail.com>

Dear Aron,

thanks for your kind reply.
Still look forward to receiving any help on the error from other users.

On Mon, Jun 29, 2015 at 1:22 PM, Aron Szabo <szaboa at iis.ee.ethz.ch> wrote:

>  Dear Seyed,
>
> I've managed to get nicely converged Wannier functions for phosphorene by
> using sp3 projections on each 4 atoms, therefore including 6 conduction
> bands in the calculation too with the disentanglement method. The largest
> spread was 2 A^2. In my experience it should not be much larger than 3 A^2
> for most semiconductors. And the imaginary part of the Hamiltonian should
> be practically 0 everywhere (or in the order of magnitude of 1e-6). I was
> using 21x21x1 k points. I did not check with an even mesh, but sometimes it
> matters a lot for the wannierization whether you use even or odd mesh. I've
> used VASP, and I'm not an expert with espresso, and I did not look into you
> input and output files. Just wanted share my experience with phosphorene.
>
> Best,
> Aron
>
>
> On 06/29/2015 09:38 AM, Seyed Mojtaba Rezaei Sani wrote:
>
>   Dear Nicola,
>
>  Thanks. Phosphorene has four P atoms in its unit cell so considering 10
> valence bands and therefore 10 WFs, we can't fit a projection of s orbital
> on every atom and bond to this number.
>  But I have found new thing. Instead of increasing the number of kpoints
> in wannier input, I chose a coarser grid which seems to be fine enough to
> provide converged WFs with both versions of codes. The resulted band
> structure completely matches the PWscf one but there is an error in
> transport section implies that there are 0 unit cells and Wfs inside the
> principal layer:
>
>
>  *---------------------------------------------------------------------------*
>  |
> TRANSPORT                                    |
>
>  *---------------------------------------------------------------------------*
>
>
>  Calculation of Quantum Conductance and DoS: bulk mode
>
>  Maximum imaginary part of the real-space Hamiltonian:     0.189159
>
>
>  ------------------------------------------------------------------------------
>      Maximum real part of the real-space Hamiltonian at each lattice point
>          --------------------------------------------------------------
>             Lattice point R           Max |H_ij(R)|
>                   -1                     0.000000
>                    0                     7.773991
>                    1                     0.000000
>          --------------------------------------------------------------
>
>  Number of unit cells inside the principal layer:     0
>  Number of Wannier Functions inside the principal layer:     0
>
>  Calculating quantum conductance and density of states...
>  ERROR:  IN ZGESV IN tran_transfer, INFO=          -4
>  Exiting.......
>  tran_transfer: problem in ZGESV 1
>
>
>
> in/output files are attached. Any help would be greatly appreciated.
>  I have a stupid question too, What are the satisfying values for the
> imaginary part and spread of WFs?
>
>
>
> On Thu, Jun 25, 2015 at 11:47 PM, Nicola Marzari <nicola.marzari at epfl.ch>
> wrote:
>
>>
>>
>> Dear Seyed,
>>
>>
>> any news on this?
>>
>>                         nicola
>>
>>
>>
>>
>> On 15/06/2015 14:17, Nicola Marzari wrote:
>>
>>>
>>> Thanks.
>>>
>>> At first sight the two espresso codes give the same eigenvalues in the
>>> nscf,
>>> but being run with two different parallelization choices, the
>>> phases of the wannier functions will all be different, so
>>> it's like dealing with two independent calculations. So the question is
>>> for Wannier - to see if you have converged to the correct localized
>>> state,
>>> or not. Usually, if the projections are correct, it shouldn't matter, but
>>> maybe in this case they are not correct, and hten the codes randomly
>>> converges, or not.
>>>
>>> One of the outputs records a large imaginary part - that's a bad sign.
>>> The other has two much less localized wavefunctions - maybe good, maybe
>>> bad.
>>>
>>> Can you try with projections that have a s orbital at every atom, and
>>> a s orbital at every bond? Those should work, and it would be nice
>>> to see that both codes give the same results.
>>>
>>> Otherwise, we'll need to dig deeper.
>>>
>>>              nicola
>>>
>>>
>>>
>>>
>>> On 15/06/2015 13:41, Seyed Mojtaba Rezaei Sani wrote:
>>>
>>>> Hi Nicola
>>>>
>>>> Thanks a lot for your kind response. Surely I did checked outputs before
>>>> too. There was no considerable difference between them and also there is
>>>> no unconverged band message. So I can say:
>>>>
>>>> Re 1) Every thing works perfectly both in 5.1 and 5.1.2 versions except
>>>> the disappointing obtained wannier90 band structure by the later.
>>>> Re 2) No difference.
>>>>
>>>> As more details, please find all in/output files for both versions
>>>> (except UNK ones which are too big) here:
>>>>
>>>>
>>>> https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0
>>>>
>>>> Thanks again,
>>>>
>>>> On Mon, Jun 15, 2015 at 12:23 PM, Nicola Marzari <
>>>> nicola.marzari at epfl.ch
>>>> <mailto:nicola.marzari at epfl.ch>> wrote:
>>>>
>>>>
>>>>
>>>>     Hi Sani,
>>>>
>>>>
>>>>     I had mentioned in my email that you should check both
>>>>     your input and your output files - since the problems seem due
>>>>     to the change in version of quantum-espresso (I do appreciate you
>>>>     did check your input files, but I do wonder why you didn't
>>>>     read the email in full, since it was asking about the output).
>>>>
>>>>     So - do you see any difference in the output files of quantum
>>>> espresso?
>>>>
>>>>      From your plots my first guess would be that you have some states
>>>> that
>>>>     are not converged at some k-point.
>>>>
>>>>     1) can you confirm that in an older version of QE everything
>>>>     worked perfectly (*which one*?, and in 5.1.2 you have the problems
>>>>     below?
>>>>
>>>>     2) do the outputs in the two cases differ - for the QE runs, and
>>>> for the
>>>>     wannier runs, when run with *identical* inputs? If so, in what do
>>>>     they differ.
>>>>
>>>>     Let us know re 1) and 2) - thanks a lot,
>>>>
>>>>                              nicola
>>>>
>>>>
>>>>
>>>>     On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:
>>>>
>>>>         Dear all
>>>>
>>>>         I am looking forward to receive any kind help.
>>>>
>>>>         On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani
>>>>         <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com>
>>>>         <mailto:s.m.rezaeisani at gmail.com
>>>>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>>>>
>>>>              Dear Prof. Marzari
>>>>
>>>>              As you suggested I checked input files and they were
>>>> exactly
>>>>              identical. but the difference in result remains.
>>>>              I tried to make a change in calculations so I increased
>>>>         number of
>>>>              kpoints in non scf and wannier calculations from
>>>>              a mesh of 12*12*1 to 16*16*1. The result was an improvement
>>>>         in band
>>>>              structure. you can find the plot attached. But
>>>>              there are still some inadequacies to the pw band in the
>>>>         region gamma
>>>>              to X.
>>>>              Again I increased the grid to a 24*24*1 mesh which
>>>>         encountered this
>>>>              error:
>>>>
>>>>              Unable to satisfy B1 with any of the first  12 shells
>>>>                Your cell might be very long, or you may have an
>>>>         irregular MP grid
>>>>                Try increasing the parameter search_shells in the win
>>>>         file (default=12)
>>>>
>>>>              Setting the parameter search_shells = 60 solved the problem
>>>>         but now
>>>>              inadequacies are in the region S to Y (the plot is
>>>> attached).
>>>>              I don't know if there is any parameter that I could change
>>>>         to solve
>>>>              this problem. Please give me any probable hint.
>>>>              Thanks,
>>>>
>>>>              On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani
>>>>              <s.m.rezaeisani at gmail.com <mailto:s.m.rezaeisani at gmail.com
>>>> >
>>>>         <mailto:s.m.rezaeisani at gmail.com
>>>>         <mailto:s.m.rezaeisani at gmail.com>>> wrote:
>>>>
>>>>                  Dear Prof. Marzari
>>>>
>>>>                  As you suggested I checked input files and they were
>>>>         exactly
>>>>                  identical. but the difference in result remains.
>>>>                  I tried to make a change in calculations so I increased
>>>>         number
>>>>                  of kpoints in non scf and wannier calculations from
>>>>                  a mesh of 12*12*1 to 16*16*1. The result was an
>>>>         improvement in
>>>>                  band structure. you can find the plot attached. But
>>>>                  there are still some inadequacies to the pw band in the
>>>>         region
>>>>                  gamma to X.
>>>>                  Again I increased the grid to a 24*24*1 mesh which
>>>>         encountered
>>>>                  this error:
>>>>
>>>>                  Unable to satisfy B1 with any of the first  12 shells
>>>>                    Your cell might be very long, or you may have an
>>>>         irregular MP grid
>>>>                    Try increasing the parameter search_shells in the win
>>>>         file (default=12)
>>>>
>>>>                  Setting the parameter search_shells = 60 solved the
>>>>         problem but
>>>>                  now inadequacies are in the region S to Y (the plot is
>>>>         attached).
>>>>                  I don't know if there is any parameter that I could
>>>>         change to
>>>>                  solve this problem. Please give me any probable hint.
>>>>                  Thanks,
>>>>
>>>>                  On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari
>>>>                  <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch
>>>> >
>>>>         <mailto:nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch
>>>> >>>
>>>>         wrote:
>>>>
>>>>
>>>>
>>>>                      Well, the obvious thing to do is making sure your
>>>>                      inputs are exactly identical, you re-run the
>>>>         calculations
>>>>                      to make sure the error shows up again, and then you
>>>>         start
>>>>                      doing a diff in the output files of
>>>>         quantum-espresso, and
>>>>                      see where there is a difference.
>>>>
>>>>                                                       nicola
>>>>
>>>>
>>>>
>>>>
>>>>                      On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani
>>>> wrote:
>>>>
>>>>                          Dear Wannier90 users,
>>>>
>>>>                          I am trying to calculate wannier functions for
>>>>                          phosphorene using
>>>>                          wannier90. first I tried to plot band structure
>>>>         using both
>>>>                          quantum-espresso and wannier90. Results were in
>>>>         good
>>>>                          agreement. Now I
>>>>                          have upgraded espresso to 5.1.2 version but
>>>>         with the
>>>>                          same inputs the
>>>>                          obtained results are not similar.
>>>>                          All files are attached and here in .win input:
>>>>
>>>>                          num_bands        = 10
>>>>                          num_wann         = 10
>>>>                          num_iter         = 500
>>>>
>>>>                          Begin Unit_Cell_Cart
>>>>                          Bohr
>>>>                                6.282237122     0.000000000
>>>> 0.0000000000
>>>>                                0.000000000     8.651074073
>>>> 0.0000000000
>>>>                                0.000000000     0.000000000
>>>> 26.456165734
>>>>                          End Unit_Cell_Cart
>>>>
>>>>                          Begin Atoms_Frac
>>>>                          P1        0.010000000   0.086656382
>>>> 0.152592466
>>>>                          P1        0.010000000   0.913343530
>>>> 0.001000000
>>>>                          P2        0.510000000   0.413343618
>>>> 0.152592466
>>>>                          P2        0.510000000   0.586656470
>>>> 0.001000000
>>>>                          End Atoms_Frac
>>>>
>>>>                          Begin Projections
>>>>                          P1:sp3
>>>>                          P2:py
>>>>                          End Projections
>>>>
>>>>                          bands_plot = true
>>>>
>>>>                          begin kpoint_path
>>>>                          G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
>>>>                          x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
>>>>                          S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
>>>>                          Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
>>>>                          end kpoint_path
>>>>
>>>>                          mp_grid = 12 12 1
>>>>
>>>>                          begin kpoints
>>>>                              0.00000000  0.00000000  0.00000000
>>>>                             .
>>>>                             .
>>>>                             .
>>>>                              0.91666667  0.91666667  0.00000000
>>>>                          End Kpoints
>>>>
>>>>                          I would greatly appreciate it if you kindly
>>>>         give me some
>>>>                          hints.
>>>>
>>>>                          Best regards,
>>>>
>>>>                          --
>>>>                          Seyed Mojtaba Rezaei Sani
>>>>
>>>>                          Institute for Research in Fundamental Sciences
>>>>         (IPM)
>>>>                          School of Nano-Science
>>>>                          Shahid Farbin Alley
>>>>                          Shahid Lavasani st
>>>>                          P.O. Box 19395-5531
>>>>                          Tehran, Iran
>>>>                          Tel: +98 21 2310  (3069)
>>>>
>>>>
>>>>                          _______________________________________________
>>>>                          Wannier mailing list
>>>>         Wannier at quantum-espresso.org
>>>> <mailto:Wannier at quantum-espresso.org>
>>>>                          <mailto:Wannier at quantum-espresso.org
>>>>         <mailto:Wannier at quantum-espresso.org>>
>>>>
>>>>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>>
>>>>
>>>>                      --
>>>>
>>>>
>>>>
>>>> ----------------------------------------------------------------------
>>>>                      Prof Nicola Marzari, Chair of Theory and
>>>> Simulation of
>>>>                      Materials, EPFL
>>>>                      Director, National Centre for Competence in
>>>>         Research NCCR
>>>>                      MARVEL, EPFL
>>>>
>>>>
>>>>
>>>>
>>>>                  --
>>>>                  Seyed Mojtaba Rezaei Sani
>>>>
>>>>                  Institute for Research in Fundamental Sciences (IPM)
>>>>                  School of Nano-Science
>>>>                  Shahid Farbin Alley
>>>>                  Shahid Lavasani st
>>>>                  P.O. Box 19395-5531
>>>>                  Tehran, Iran
>>>>                  Tel: +98 21 2310  (3069)
>>>>
>>>>
>>>>
>>>>
>>>>              --
>>>>              Seyed Mojtaba Rezaei Sani
>>>>
>>>>              Institute for Research in Fundamental Sciences (IPM)
>>>>              School of Nano-Science
>>>>              Shahid Farbin Alley
>>>>              Shahid Lavasani st
>>>>              P.O. Box 19395-5531
>>>>              Tehran, Iran
>>>>              Tel: +98 21 2310  (3069)
>>>>
>>>>
>>>>
>>>>
>>>>         --
>>>>         Seyed Mojtaba Rezaei Sani
>>>>
>>>>         Institute for Research in Fundamental Sciences (IPM)
>>>>         School of Nano-Science
>>>>         Shahid Farbin Alley
>>>>         Shahid Lavasani st
>>>>         P.O. Box 19395-5531
>>>>         Tehran, Iran
>>>>         Tel: +98 21 2310  (3069)
>>>>
>>>>
>>>>     --
>>>>
>>>>
>>>> ----------------------------------------------------------------------
>>>>     Prof Nicola Marzari, Chair of Theory and Simulation of Materials,
>>>> EPFL
>>>>     Director, National Centre for Competence in Research NCCR MARVEL,
>>>> EPFL
>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Seyed Mojtaba Rezaei Sani
>>>>
>>>> Institute for Research in Fundamental Sciences (IPM)
>>>> School of Nano-Science
>>>> Shahid Farbin Alley
>>>> Shahid Lavasani st
>>>> P.O. Box 19395-5531
>>>> Tehran, Iran
>>>> Tel: +98 21 2310  (3069)
>>>>
>>>
>>>
>> --
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>
>
>
>
> --
>  Seyed Mojtaba Rezaei Sani
>
> Institute for Research in Fundamental Sciences (IPM)
> School of Nano-Science
> Shahid Farbin Alley
> Shahid Lavasani st
> P.O. Box 19395-5531
> Tehran, Iran
> Tel: +98 21 2310  (3069)
>
>
> _______________________________________________
> Wannier mailing listWannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>


-- 
Seyed Mojtaba Rezaei Sani

Institute for Research in Fundamental Sciences (IPM)
School of Nano-Science
Shahid Farbin Alley
Shahid Lavasani st
P.O. Box 19395-5531
Tehran, Iran
Tel: +98 21 2310  (3069)
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