[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)
>
>
> _______________________________________________
> 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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