[Wannier] Wannier Digest, Vol 105, Issue 7
Mostofi, Arash
a.mostofi at imperial.ac.uk
Sun Oct 23 11:35:24 CEST 2016
Dear Riemann,
Not only is the order of the WFs at the end of the calculation not necessarily the same order as the initial projections, nor are their orbital character. As for the first point, the order of the WFs in the Hamiltonian is the order in which the centres and spreads are reported in the .wout file at the end of the Wannier90 calculation. As for the character of the WFs, you may start with initial projections that are an s- and three p-orbitals, for example, but the final MLWFs might be more like sp3 hybrids. In general you will need to do some further analysis to determine the character of the final MLWFs, e.g., by plotting them.
Best wishes,
Arash
—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London
On 23 Oct 2016, at 07:31, Riemann Derakhshan <riemann.derakhshan at gmail.com<mailto:riemann.derakhshan at gmail.com>> wrote:
Dear Arash,
Many thanks for Your prompt answer.
By checking the output file of pw2wannier90, I've noticed that the values of numk and iknum are different in my calculation. By putting the key "nosym = .true. ," in nscf input file I've fixed it.
Now I have another question. I've used S and P orbitals in the projections section such as below:
Begin Projections
Si19:s;px;py;pz
Si20:s;px;py;pz
End Projections
As is clear, I've put 4 orbital (s,px,py,pz) in each silicon atom for calculation of 8 Wannier function. The calculation finished perfectly and the Interpolated bands was satisfying.
Now I want to use hr_plot data to calculate the On-site and hopping terms. So I want to know the order of H_{mn} stored in hr_plot.dat.
According to my input file, I guess that order of orbitals is as follow:
1-s, 2-px,3-py,4-pz,5-s,6-px,7-py,8pz
Now my question is this: Am I right about the correct order of orbitals? If it's not true what is the correct order of orbitals?
Would You do a favor by providing me with a detailed answer about it if it's possible? It would be a great help and I'll appreciate it.
Sincerely Yours
Riemann
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--
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran
On Fri, Oct 21, 2016 at 11:57 AM, <wannier-request at quantum-espresso.org<mailto:wannier-request at quantum-espresso.org>> wrote:
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Today's Topics:
1. Wrong number of k-points (Riemann Derakhshan)
2. Re: Wrong number of k-points (Mostofi, Arash)
----------------------------------------------------------------------
Message: 1
Date: Fri, 21 Oct 2016 10:52:47 +0330
From: Riemann Derakhshan <riemann.derakhshan at gmail.com<mailto:riemann.derakhshan at gmail.com>>
To: wannier at quantum-espresso.org<mailto:wannier at quantum-espresso.org>
Subject: [Wannier] Wrong number of k-points
Message-ID:
<CA+YmQb=zwDcF5_cUe5_E4FgrDXeG1YXFfGk5Mqv-6o=P7hP-VA at mail.gmail.com<mailto:P7hP-VA at mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
Dear Wannier90 Users and DevelopersY,
I want to do the Wannier calculations for silicene. I've modified the input
files in example-10 for silicene.
SCF and NSCF part were done completely. But in running Pw2Wannier I've
faced with this error :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from pw2wannier90 : error # 256
Wrong number of k-points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%.
Since I've created and put the same k-points in NSCF and .win input files
with kmesh utility such as below:
K-points were created with kmesh utility of Wannier90 package such as below:
./kmesh 8 8 1 ----> for nscf input file
./kmesh 8 8 1 w ----> for .win input file.
I've confused about this error and I haven't any idea to fix that.
Would You do a favor by providing me a guidance which where I made mistake?
It would be a great help and I'll appreciate it.
Additionally, input files are attached below for Your consideration.
Sincerely Yours
Riemann
--
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran
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------------------------------
Message: 2
Date: Fri, 21 Oct 2016 08:26:52 +0000
From: "Mostofi, Arash" <a.mostofi at imperial.ac.uk<mailto:a.mostofi at imperial.ac.uk>>
To: wannier <wannier at quantum-espresso.org<mailto:wannier at quantum-espresso.org>>
Subject: Re: [Wannier] Wrong number of k-points
Message-ID: <98A69D9C-EEB9-457F-9BF1-2BD328C82DBF at imperial.ac.uk<mailto:98A69D9C-EEB9-457F-9BF1-2BD328C82DBF at imperial.ac.uk>>
Content-Type: text/plain; charset="utf-8"
Dear Riemann,
Your nscf and win files look OK in terms of the number of k-points, so as long as you are doing everything in the right sequence then it should be OK. The output file of pw2wannier90 should tell you how many k-points it has from the electronic structure calculation and how many it is expecting from Wannier90 (there will be line that gives the values of numk and iknum) and this might provide a further clue as to what is going on.
Best wishes,
Arash
?
Arash Mostofi ? www.mostofigroup.org<http://www.mostofigroup.org/><http://www.mostofigroup.org<http://www.mostofigroup.org/>>
Director, CDT in Theory and Simulation of Materials
Imperial College London
On 21 Oct 2016, at 08:22, Riemann Derakhshan <riemann.derakhshan at gmail.com<mailto:riemann.derakhshan at gmail.com><mailto:riemann.derakhshan at gmail.com<mailto:riemann.derakhshan at gmail.com>>> wrote:
Dear Wannier90 Users and DevelopersY,
I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene.
SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from pw2wannier90 : error # 256
Wrong number of k-points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%.
Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below:
K-points were created with kmesh utility of Wannier90 package such as below:
./kmesh 8 8 1 ----> for nscf input file
./kmesh 8 8 1 w ----> for .win input file.
I've confused about this error and I haven't any idea to fix that.
Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it.
Additionally, input files are attached below for Your consideration.
Sincerely Yours
Riemann
--
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran
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