[Wannier] Dissimilar results in band structures for a system obtained from Wannier90

Seyed Mojtaba Rezaei Sani s.m.rezaeisani at gmail.com
Tue Jun 30 11:03:48 CEST 2015


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)
>
>
> _______________________________________________
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>
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>


-- 
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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