[Wannier] Dissimilar results in band structures for a system obtained from Wannier90
Nicola Marzari
nicola.marzari at epfl.ch
Thu Jun 25 21:17:18 CEST 2015
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
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