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

[Seyed Mojtaba Rezaei Sani]

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> 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>
> 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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