[Wannier] Dissimilar results in band structures for a system obtained from Wannier90
Seyed Mojtaba Rezaei Sani
s.m.rezaeisani at gmail.com
Mon Jun 15 09:40:21 CEST 2015
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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