[Wannier] Dissimilar results in band structures for a system obtained from Wannier90

[Mostofi, Arash]

Dear Seyed,

The transport code currently only works for quasi-one-dimensional systems, i.e., systems that are isolated in both directions perpendicular to the transport direction. Examples include nanowires, nanotubes, nanoribbons etc. If I’ve understood your emails correctly, you are considering a planar system with periodicity in the x and y directions.

Best wishes,

Arash

—
Dr Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Reader in Theory and Simulation of Materials
Imperial College London
Director, Thomas Young Centre @Imperial
Warden, Wilkinson & Weeks Hall

On 7 Jul 2015, at 06:59, Seyed Mojtaba Rezaei Sani <s.m.rezaeisani at gmail.com<mailto:s.m.rezaeisani at gmail.com>> wrote:

Dear Nicola,


Any help on this?

On Fri, Jul 3, 2015 at 3:18 PM, Seyed Mojtaba Rezaei Sani <s.m.rezaeisani at gmail.com<mailto:s.m.rezaeisani at gmail.com>> wrote:
Dear Nicola,

Thank you very much. I changed projection to s orbital as you suggested. Very good band structure is obtained.
The imaginary part of Hamiltonian had a great decrease from 0.189159 to 0.000098 although
there is no significant change in spread (~ 60 Bohr^2). The problem is that we are still stick to the previous error:

 *---------------------------------------------------------------------------*
 |                              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

Would you please help me with this?

On Wed, Jul 1, 2015 at 3:07 PM, Nicola Marzari <nicola.marzari at epfl.ch<mailto:nicola.marzari at epfl.ch>> wrote:


On 29/06/2015 15:38, 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.


Dear Seyed,


why not?

3 bonds for every atom = 12 bonds for every unit cell, shared by two
atoms = 6 WFs with s projections mid-bond

4 atoms = 4 WFs with s projections on each atom

Total, 10 projections.

                                nicola





----------------------------------------------------------------------
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)
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