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

[Seyed Mojtaba Rezaei Sani]

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:

 *---------------------------------------------------------------------------*
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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>
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)
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