[Wannier] Dissimilar results in band structures for a system obtained from Wannier90
Nicola Marzari
nicola.marzari at epfl.ch
Mon Jun 15 09:53:16 CEST 2015
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)
>
>
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>
>
> --
>
> ----------------------------------------------------------------------
> 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
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