From vh261281 at dal.ca  Thu Sep  1 00:05:06 2016
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Wed, 31 Aug 2016 22:05:06 +0000
Subject: [Wannier] Energy mismatch among symmetry equivalent states in
	silicon
Message-ID: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>

Dear Wannier Users,

I have calculated the interpolated band structure of silicon (8 wannier functions) using a k grid of 8x8x8. I considered two segments:

1. From 0.05 0.4 -0.4 to 0.05 0.4 -0.5
2. From 0.85 0.4 0.3 to 0.85 0.4 0.4

My purpose in choosing these two segments is to compare the electronic energies at two symmetry equivalent points: (0.05,0.4,-0.45) and (0.85,0.4,0.35).

Here are the eight band energies (in eV) for the two points:

-2.2651301     -2.262256
-0.7977982    -0.7918293
2.5481431      2.5474092
3.3210793      3.4353798
7.3564264      7.340448
8.7099476      8.6832805
14.055428      14.064489
14.828398      14.849574

In case of diamond, these energies are identical. But for silicon, for example, band 4 is different by 100meV! Has anyone encountered this energy mismatch
and is there a way to deal with it?

Thank you,

Vahid


Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada



From A.G.Aziz at pgr.reading.ac.uk  Thu Sep  1 12:03:04 2016
From: A.G.Aziz at pgr.reading.ac.uk (Alex Gal Aziz)
Date: Thu, 1 Sep 2016 10:03:04 +0000
Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)
Message-ID: <VI1PR0101MB2365665CF6E0025C9742F44AD1E20@VI1PR0101MB2365.eurprd01.prod.exchangelabs.com>

I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4.


I have been using VASP compiled with Wannier functions to generate the initial projections and then generate the MLWF using the Disentanglement procedure. I have checked the band structures and they look correct with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and 0.9 Cu2ZnSnSe4).


When I check the Seebeck using BoltzWann I seem to get similar results in both cases. I am trying to figure out if this seems plausible due to the difference in band gaps.


Any suggestions would be welcomed


Thanks

Alex Aziz


PhD Student

Department of Chemistry, University of Reading
Whiteknights, Reading RG6 6AD

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From a.mostofi at imperial.ac.uk  Thu Sep  1 15:09:57 2016
From: a.mostofi at imperial.ac.uk (Mostofi, Arash)
Date: Thu, 1 Sep 2016 13:09:57 +0000
Subject: [Wannier] Energy mismatch among symmetry equivalent states
	in	silicon
In-Reply-To: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>
References: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>
Message-ID: <3C8B61F5-C0E9-4955-A4A3-1D6B8F8C4872@imperial.ac.uk>

Dear Vahid
Does the same discrepancy arise if you wannierise just the four valence bands, or does it only occur when you disentangle 8 WFs? If the latter, you may need to adjust you disentanglement settings to get a better set of WFs.
Best wishes
Arash 
--
Departments of Physics & Materials
Imperial College London

Sent from my iPhone

> On 31 Aug 2016, at 23:05, Vahid Askarpour <vh261281 at dal.ca> wrote:
> 
> Dear Wannier Users,
> 
> I have calculated the interpolated band structure of silicon (8 wannier functions) using a k grid of 8x8x8. I considered two segments:
> 
> 1. From 0.05 0.4 -0.4 to 0.05 0.4 -0.5
> 2. From 0.85 0.4 0.3 to 0.85 0.4 0.4
> 
> My purpose in choosing these two segments is to compare the electronic energies at two symmetry equivalent points: (0.05,0.4,-0.45) and (0.85,0.4,0.35).
> 
> Here are the eight band energies (in eV) for the two points:
> 
> -2.2651301     -2.262256
> -0.7977982    -0.7918293
> 2.5481431      2.5474092
> 3.3210793      3.4353798
> 7.3564264      7.340448
> 8.7099476      8.6832805
> 14.055428      14.064489
> 14.828398      14.849574
> 
> In case of diamond, these energies are identical. But for silicon, for example, band 4 is different by 100meV! Has anyone encountered this energy mismatch
> and is there a way to deal with it?
> 
> Thank you,
> 
> Vahid
> 
> 
> Vahid Askarpour
> Department of Physics and Atmospheric Science
> Dalhousie University,
> Halifax, NS, Canada
> 
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


From vh261281 at dal.ca  Thu Sep  1 21:27:26 2016
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Thu, 1 Sep 2016 19:27:26 +0000
Subject: [Wannier] Energy mismatch among symmetry equivalent
	states	in	silicon
In-Reply-To: <3C8B61F5-C0E9-4955-A4A3-1D6B8F8C4872@imperial.ac.uk>
References: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>
 <3C8B61F5-C0E9-4955-A4A3-1D6B8F8C4872@imperial.ac.uk>
Message-ID: <576B0B61-15C8-4A51-9358-D5E1D413E944@dal.ca>

Dear Arash,

The discrepancy does not exist if I wannierse the four valence bands. I used the setting in the example03 in the wannier90-2.0.1 which gets installed with QE package.

It uses the following .win file:

*********************************************
num_bands         =   12       

! For valence+conduction
num_wann          =   8     

! For valence only
! num_wann   =  4      

dis_win_max       = 17.0d0     ! remove for valence only calculation
dis_froz_max      =  6.4d0
dis_num_iter      =  120
dis_mix_ratio     = 1.d0

num_iter          = 50
num_print_cycles  = 10

Begin Atoms_Frac
Si  -0.25   0.75  -0.25
Si   0.00   0.00   0.00 
End Atoms_Frac

Begin Projections     
! For valence+conduction
Si : sp3 
! For valence only
! f=-0.125,-0.125, 0.375:s
! f= 0.375,-0.125,-0.125:s
! f=-0.125, 0.375,-0.125:s
! f=-0.125,-0.125,-0.125:s
End Projections

begin kpoint_path
L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 
K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
end kpoint_path

Begin Unit_Cell_Cart
-2.6988 0.0000 2.6988
0.0000 2.6988 2.6988
-2.6988 2.6988 0.0000
End Unit_Cell_Cart
*****************************************

The final spreads for only the valence bands are:

Final State
 WF centre and spread    1  ( -0.129387,  0.129387, -0.129387 )     3.25457766
 WF centre and spread    2  ( -0.129387, -0.129387,  0.129387 )     3.25457766
 WF centre and spread    3  (  0.129387,  0.129387,  0.129387 )     3.25457766
 WF centre and spread    4  (  0.129387, -0.129387, -0.129387 )     3.25457766
 Sum of centres and spreads ( -0.000000,  0.000000, -0.000000 )    13.01831064

When I wannierise 4 valence+4 conduction, I get:

Final State
 WF centre and spread    1  (  0.447952,  0.447952,  0.447952 )     2.58541760
 WF centre and spread    2  (  0.447952, -0.447952, -0.447952 )     2.58541760
 WF centre and spread    3  ( -0.447952,  0.447952, -0.447952 )     2.58541760
 WF centre and spread    4  ( -0.447952, -0.447952,  0.447952 )     2.58541760
 WF centre and spread    5  ( -1.125561,  1.564973,  1.564973 )     2.96886521
 WF centre and spread    6  ( -1.125561,  1.125561,  1.125561 )     2.96886521
 WF centre and spread    7  ( -1.564973,  1.564973,  1.125561 )     2.96886521
 WF centre and spread    8  ( -1.564973,  1.125561,  1.564973 )     2.96886521
 Sum of centres and spreads ( -5.381069,  5.381069,  5.381069 )    22.21713123

So with 8 bands, I get smaller spreads but the energy mismatch appears. It seems that I get better WFs with 8 bands than 4 bands. Or perhaps I am 
missing something here. 

Thank you,
Vahid


> On Sep 1, 2016, at 10:09 AM, Mostofi, Arash <a.mostofi at imperial.ac.uk> wrote:
> 
> Dear Vahid
> Does the same discrepancy arise if you wannierise just the four valence bands, or does it only occur when you disentangle 8 WFs? If the latter, you may need to adjust you disentanglement settings to get a better set of WFs.
> Best wishes
> Arash 
> --
> Departments of Physics & Materials
> Imperial College London
> 
> Sent from my iPhone
> 
>> On 31 Aug 2016, at 23:05, Vahid Askarpour <vh261281 at dal.ca> wrote:
>> 
>> Dear Wannier Users,
>> 
>> I have calculated the interpolated band structure of silicon (8 wannier functions) using a k grid of 8x8x8. I considered two segments:
>> 
>> 1. From 0.05 0.4 -0.4 to 0.05 0.4 -0.5
>> 2. From 0.85 0.4 0.3 to 0.85 0.4 0.4
>> 
>> My purpose in choosing these two segments is to compare the electronic energies at two symmetry equivalent points: (0.05,0.4,-0.45) and (0.85,0.4,0.35).
>> 
>> Here are the eight band energies (in eV) for the two points:
>> 
>> -2.2651301     -2.262256
>> -0.7977982    -0.7918293
>> 2.5481431      2.5474092
>> 3.3210793      3.4353798
>> 7.3564264      7.340448
>> 8.7099476      8.6832805
>> 14.055428      14.064489
>> 14.828398      14.849574
>> 
>> In case of diamond, these energies are identical. But for silicon, for example, band 4 is different by 100meV! Has anyone encountered this energy mismatch
>> and is there a way to deal with it?
>> 
>> Thank you,
>> 
>> Vahid
>> 
>> 
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University,
>> Halifax, NS, Canada
>> 
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier



From nicki.hinsche at physik.uni-halle.de  Thu Sep  1 22:38:05 2016
From: nicki.hinsche at physik.uni-halle.de (Nicki Frank Hinsche)
Date: Thu, 01 Sep 2016 22:38:05 +0200
Subject: [Wannier]  Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)
In-Reply-To: <mailman.608.1472758068.9955.wannier@quantum-espresso.org>
References: <mailman.608.1472758068.9955.wannier@quantum-espresso.org>
Message-ID: <9BF6AB0D-7616-41FE-A618-BA68F0AA9769@physik.uni-halle.de>

Hej Ali, 

this depends heavily on the charge carrier concentration. The difference due to bipolar effects will be way more pronounced at high temperatures and/or low charge carrier concentrations. The size of the gap merely plays a role in the degenerate limit.

bests
Nicki

--------------------------------------------------------
Nicki Frank Hinsche, Dr. rer. nat.
HC ?rsted Postdoc
CAMd, Technical University of Denmark
Fysikvej, Bld. 307, Room 208
2800 Kgs. Lyngby, Denmark 
Tel.: ++45 45 25 31 84 
--------------------------------------------------------

> Message: 1
> Date: Thu, 1 Sep 2016 10:03:04 +0000
> From: Alex Gal Aziz <A.G.Aziz at pgr.reading.ac.uk>
> To: "wannier at quantum-espresso.org" <wannier at quantum-espresso.org>
> Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)
> Message-ID:
> 	<VI1PR0101MB2365665CF6E0025C9742F44AD1E20 at VI1PR0101MB2365.eurprd01.prod.exchangelabs.com>
> 	
> Content-Type: text/plain; charset="iso-8859-1"
> 
> I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4.
> 
> 
> I have been using VASP compiled with Wannier functions to generate the initial projections and then generate the MLWF using the Disentanglement procedure. I have checked the band structures and they look correct with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and 0.9 Cu2ZnSnSe4).
> 
> 
> When I check the Seebeck using BoltzWann I seem to get similar results in both cases. I am trying to figure out if this seems plausible due to the difference in band gaps.
> 
> 
> Any suggestions would be welcomed
> 
> 
> Thanks
> 
> Alex Aziz
> 
> 
> PhD Student
> 
> Department of Chemistry, University of Reading
> Whiteknights, Reading RG6 6AD



From nicola.marzari at epfl.ch  Fri Sep  2 00:11:08 2016
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Fri, 2 Sep 2016 00:11:08 +0200
Subject: [Wannier] Energy mismatch among symmetry equivalent states in
 silicon
In-Reply-To: <576B0B61-15C8-4A51-9358-D5E1D413E944@dal.ca>
References: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>
 <3C8B61F5-C0E9-4955-A4A3-1D6B8F8C4872@imperial.ac.uk>
 <576B0B61-15C8-4A51-9358-D5E1D413E944@dal.ca>
Message-ID: <112d9efb-e5c8-a78e-389b-d604865d9735@epfl.ch>

On 01/09/2016 21:27, Vahid Askarpour wrote:
> So with 8 bands, I get smaller spreads but the energy mismatch appears. It seems that I get better WFs with 8 bands than 4 bands. Or perhaps I am
> missing something here.
>

Well, what does better mean? More localized allows for smoother
interpolation, but symmetry is also important.

The part of the manifold that comes from conduction is disentangled
from a larger group of empty bands, and the resulting Wannier functions
do not satisfy the symmetries of the crystal.

Of course, the more kpoints you use, the more you will force the
interpolation to go through the real calculated eigenvalues.

	
			nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project


From vh261281 at dal.ca  Fri Sep  2 00:55:22 2016
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Thu, 1 Sep 2016 22:55:22 +0000
Subject: [Wannier] Energy mismatch among symmetry equivalent states in
 silicon
In-Reply-To: <112d9efb-e5c8-a78e-389b-d604865d9735@epfl.ch>
References: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>
 <3C8B61F5-C0E9-4955-A4A3-1D6B8F8C4872@imperial.ac.uk>
 <576B0B61-15C8-4A51-9358-D5E1D413E944@dal.ca>
 <112d9efb-e5c8-a78e-389b-d604865d9735@epfl.ch>
Message-ID: <83755380-B2D2-4811-B598-B6124FCE87A4@dal.ca>

If I understand you correctly, the only way to force the symmetry equivalent states to have identical energies is to use more k points.

I am actually trying to apply symmetry in EPW to calculate the scattering rates for kpoints in the irreducible wedge and use symmetry to generate the scattering rates for the k points outside the wedge. However, I noticed that for silicon, the wannier-interpolated energies at symmetrically equivalent points are not identical.
Increasing the k points, as you suggested, would increase the size of the electron-phonon matrix elements for the coarse grids (terabyte range) beyond our capability to store.

It seems that I cannot use symmetry to simplify EPW calculations.

Thank you so much for your insightful comments.

Vahid

> On Sep 1, 2016, at 7:11 PM, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
> 
> On 01/09/2016 21:27, Vahid Askarpour wrote:
>> So with 8 bands, I get smaller spreads but the energy mismatch appears. It seems that I get better WFs with 8 bands than 4 bands. Or perhaps I am
>> missing something here.
>> 
> 
> Well, what does better mean? More localized allows for smoother
> interpolation, but symmetry is also important.
> 
> The part of the manifold that comes from conduction is disentangled
> from a larger group of empty bands, and the resulting Wannier functions
> do not satisfy the symmetries of the crystal.
> 
> Of course, the more kpoints you use, the more you will force the
> interpolation to go through the real calculated eigenvalues.
> 
> 	
> 			nicola
> 
> 
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project



From nicola.marzari at epfl.ch  Fri Sep  2 01:05:45 2016
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Fri, 2 Sep 2016 01:05:45 +0200
Subject: [Wannier] Energy mismatch among symmetry equivalent states in
 silicon
In-Reply-To: <83755380-B2D2-4811-B598-B6124FCE87A4@dal.ca>
References: <10377257-5FCA-4E03-914C-E04CA7A92247@dal.ca>
 <3C8B61F5-C0E9-4955-A4A3-1D6B8F8C4872@imperial.ac.uk>
 <576B0B61-15C8-4A51-9358-D5E1D413E944@dal.ca>
 <112d9efb-e5c8-a78e-389b-d604865d9735@epfl.ch>
 <83755380-B2D2-4811-B598-B6124FCE87A4@dal.ca>
Message-ID: <ca4b2b1d-cfcb-5d97-cc1b-ba24c93facae@epfl.ch>


I guess you only need the occupied states, by temperature or doping, 
correct?

so, arash suggestion is the best one - playing with the window and the 
states included,
to try and get as much as possible a good beahviour with a coarse sampling.

another possibility is to use projections for the empty manifold, and do 
not do any
localization, to preserve the symmetry of the projections.

				nicola


On 02/09/2016 00:55, Vahid Askarpour wrote:
> If I understand you correctly, the only way to force the symmetry equivalent states to have identical energies is to use more k points.
>
> I am actually trying to apply symmetry in EPW to calculate the scattering rates for kpoints in the irreducible wedge and use symmetry to generate the scattering rates for the k points outside the wedge. However, I noticed that for silicon, the wannier-interpolated energies at symmetrically equivalent points are not identical.
> Increasing the k points, as you suggested, would increase the size of the electron-phonon matrix elements for the coarse grids (terabyte range) beyond our capability to store.
>
> It seems that I cannot use symmetry to simplify EPW calculations.
>
> Thank you so much for your insightful comments.
>
> Vahid
>
>> On Sep 1, 2016, at 7:11 PM, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
>>
>> On 01/09/2016 21:27, Vahid Askarpour wrote:
>>> So with 8 bands, I get smaller spreads but the energy mismatch appears. It seems that I get better WFs with 8 bands than 4 bands. Or perhaps I am
>>> missing something here.
>>>
>>
>> Well, what does better mean? More localized allows for smoother
>> interpolation, but symmetry is also important.
>>
>> The part of the manifold that comes from conduction is disentangled
>> from a larger group of empty bands, and the resulting Wannier functions
>> do not satisfy the symmetries of the crystal.
>>
>> Of course, the more kpoints you use, the more you will force the
>> interpolation to go through the real calculated eigenvalues.
>>
>> 	
>> 			nicola
>>
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
> _______________________________________________
> 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
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project


From askhetan at gmail.com  Mon Sep  5 19:43:52 2016
From: askhetan at gmail.com (abhishek khetan)
Date: Mon, 5 Sep 2016 19:43:52 +0200
Subject: [Wannier] VASP doesn't write the *amn files
Message-ID: <CADDWa4v__mYwLGm_DAZJEi1bBQ4r_x+oRpqgBWi+ZfHULzi5DA@mail.gmail.com>

Dear all,

I compiled vasp with the Wannier90 v1.2. interface and use the following
commands in my INCAR to write all the files:
LWANNIER90 = .TRUE.
LWRITE_UNK = .TRUE.
LWRITE_MMN_AMN=.TRUE.

However, vasp writes only the following files:
UNK00001.1
UNK00001.2
UNK00002.1
UNK00002.2
UNK00003.1
UNK00003.2
..................
..................
..................
wannier90.dn.eig
wannier90.dn.mmn
wannier90.up.eig
wannier90.up.mmn
wannier90.win
wannier90.wout

As you can see, the files wannier90.up.amn and wannier90.dn.amn have not
been written at all. When I try to run the wannier executable using the
command (of course after renaming wannier90.win as wannier90.up.win):
$ ./wannier90.x wannier90.up.win

I get the error:
Reading overlaps from wannier90.up.mmn : File generated by VASP: unknown
system
Exiting.......
Error: Problem opening input file wannier90.up.amn

Could someone please suggest what could be going wrong ? and why are the
wannier90.up.amn and wannier90.dn.amn files are not being written ? This is
related to num bands =! num_wann. When I use num wann = num_bands, then it
doesnt ask for *amn files because there is no need for disentanglement. But
what If I want to disentangle? I did not get any erros while the vasp code
was running and writing the wannier files.

Is there a way to write the *amn files afterwards (i.e. not using the
library mode). I am doing very heavy and intensive GW calculations which
require a lot of memory and time, so its hard for me to repeat the
calculations. Is there a way i can get the *amn files just from the final
WAVECAR/CHG/CHGCAR files ?

My vasp is intel mkl compiled. COuld it have something to do witht he
choice of FCL
FCL        = mpif90 -mkl=parallel

is it supposed to be -mkl=sequential or -mkl=cluster instead of
-mkl=parallel ?

Any help is highly appreciated.


-- 
MfG,
abhishek
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From ditapuspitasari72 at gmail.com  Tue Sep  6 04:45:37 2016
From: ditapuspitasari72 at gmail.com (Dita Puspita)
Date: Tue, 6 Sep 2016 11:45:37 +0900
Subject: [Wannier] VASP doesn't write the *amn files
In-Reply-To: <CADDWa4v__mYwLGm_DAZJEi1bBQ4r_x+oRpqgBWi+ZfHULzi5DA@mail.gmail.com>
References: <CADDWa4v__mYwLGm_DAZJEi1bBQ4r_x+oRpqgBWi+ZfHULzi5DA@mail.gmail.com>
Message-ID: <F4C78F46-0EE4-4E48-BAFE-BF7BA4C00D65@gmail.com>

As long as my experience, I think you need to prepare the .win file and prepare the projections. There is an explanation about the projections in the user manual.

Regards,
Dita Puspita

> On Sep 6, 2016, at 2:43 AM, abhishek khetan <askhetan at gmail.com> wrote:
> 
> Dear all,
> 
> I compiled vasp with the Wannier90 v1.2. interface and use the following commands in my INCAR to write all the files:
> LWANNIER90 = .TRUE.
> LWRITE_UNK = .TRUE.
> LWRITE_MMN_AMN=.TRUE.
> 
> However, vasp writes only the following files:
> UNK00001.1
> UNK00001.2
> UNK00002.1
> UNK00002.2
> UNK00003.1
> UNK00003.2
> ..................
> ..................
> ..................
> wannier90.dn.eig
> wannier90.dn.mmn
> wannier90.up.eig
> wannier90.up.mmn
> wannier90.win
> wannier90.wout
> 
> As you can see, the files wannier90.up.amn and wannier90.dn.amn have not been written at all. When I try to run the wannier executable using the command (of course after renaming wannier90.win as wannier90.up.win):
> $ ./wannier90.x wannier90.up.win
> 
> I get the error:
> Reading overlaps from wannier90.up.mmn : File generated by VASP: unknown system
> Exiting.......
> Error: Problem opening input file wannier90.up.amn
> 
> Could someone please suggest what could be going wrong ? and why are the wannier90.up.amn and wannier90.dn.amn files are not being written ? This is related to num bands =! num_wann. When I use num wann = num_bands, then it doesnt ask for *amn files because there is no need for disentanglement. But what If I want to disentangle? I did not get any erros while the vasp code was running and writing the wannier files.
> 
> Is there a way to write the *amn files afterwards (i.e. not using the library mode). I am doing very heavy and intensive GW calculations which require a lot of memory and time, so its hard for me to repeat the calculations. Is there a way i can get the *amn files just from the final WAVECAR/CHG/CHGCAR files ?
> 
> My vasp is intel mkl compiled. COuld it have something to do witht he choice of FCL
> FCL        = mpif90 -mkl=parallel
> 
> is it supposed to be -mkl=sequential or -mkl=cluster instead of -mkl=parallel ?
> 
> Any help is highly appreciated.
> 
> 
> -- 
> MfG,
> abhishek
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


From charleslian at 126.com  Wed Sep 14 05:58:27 2016
From: charleslian at 126.com (=?GBK?B?wa6zrA==?=)
Date: Wed, 14 Sep 2016 11:58:27 +0800 (CST)
Subject: [Wannier] Evaluate the <w_n|A(x)|w_n>
Message-ID: <a2b7b3b.4ab1.15726d88990.Coremail.charleslian@126.com>

Dear Wannier developers

Is there anyway to evaluate the <w_n|A(x)|w_m>, where w_n, w_m is the wannier function, and A(x) is an operator such as exp(-ikx) ?

Best
Chao
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From jedren at hotmail.com  Wed Sep 21 04:34:07 2016
From: jedren at hotmail.com (RENJichang)
Date: Wed, 21 Sep 2016 10:34:07 +0800
Subject: [Wannier] Can botlzwann calculate Seebeck including spin-orbit
	interaction
Message-ID: <BAY181-W73CEC7F6B5B40F36FA0185DDF60@phx.gbl>

Dear All,

I would like to calculate seebeck taking into consideration of spin-orbit interaction. can boltzwann do that kind of job?

thanks.

best regards,
jichang
 		 	   		  
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From giovanni.pizzi at epfl.ch  Wed Sep 21 09:12:22 2016
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Wed, 21 Sep 2016 09:12:22 +0200
Subject: [Wannier] Can botlzwann calculate Seebeck including
	spin-orbit	interaction
References: <BAY181-W73CEC7F6B5B40F36FA0185DDF60@phx.gbl>
Message-ID: <yxix35jbvjltwmduwfs48qw2.1474441757490@email.android.com>

Dear jichang, 

Please remember to sign your posts with your scientific affiliations. 

Regarding your question: yes, it can. 
You need of course to do all preliminary steps with spin-orbit (dft, wannierization), and Boltzwann will work correctly. 

Remember to check in the .wpout output that num_elec_per_state is equal to one, this should be set automatically if spinors is set to true. 

Best, 
Giovanni Pizzi 


--

Giovanni Pizzi 
Research scientist 
EPFL STI IMX THEOS
Lausanne, Switzerland 


-------- Messaggio originale --------
Da:RENJichang <jedren at hotmail.com>
Inviato:Wed, 21 Sep 2016 04:34:07 +0200
A:"Wannier at quantum-espresso.org" <wannier at quantum-espresso.org>
Oggetto:[Wannier] Can botlzwann calculate Seebeck including spin-orbit	interaction

>_______________________________________________
>Wannier mailing list
>Wannier at quantum-espresso.org
>http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
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From S.X.Tao at Tue.nl  Wed Sep 21 09:48:43 2016
From: S.X.Tao at Tue.nl (Tao, S.)
Date: Wed, 21 Sep 2016 07:48:43 +0000
Subject: [Wannier] issues with the interface between VASP and WANNIER90
Message-ID: <4D75F71695705B498A60776ABD59315F314DC1@xserver30b.campus.tue.nl>

Dear all



Recently we compiled VASP with WANNIER90 for GW calculations.

We have used VASP5.2.2 with WANNIER90 v1.2. The compilation was succesful but when we run jobs, the following error occured



"this version requires full pseudpotential generation information."



I suspect it is because we have used a new version of potentials in a relatively old version of VASP. But jobs without WANNIER90 are running fine. Has anyone encountered the same problem? How did you solve this?



Thanks!



Shuxia
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From yunpengwang85 at gmail.com  Wed Sep 21 15:49:55 2016
From: yunpengwang85 at gmail.com (Yun-Peng wang)
Date: Wed, 21 Sep 2016 09:49:55 -0400
Subject: [Wannier] issues with the interface between VASP and WANNIER90
In-Reply-To: <4D75F71695705B498A60776ABD59315F314DC1@xserver30b.campus.tue.nl>
References: <4D75F71695705B498A60776ABD59315F314DC1@xserver30b.campus.tue.nl>
Message-ID: <57E29003.1040002@gmail.com>

I think your guess is correct, since the all-electron wave functions are 
used when calculating the inner product between Kohn-Sham orbitals with 
projectors. The all-electron wave functions are converted from pseudo 
wave functions using the PAW scheme. I have no idea since which version 
of vasp does the all-electron wave function is accessible. But I do have 
a luck with version 5.3.3.

Yun-Peng

On 09/21/2016 03:48 AM, Tao, S. wrote:
>
> Dear all
>
> Recently we compiled VASP with WANNIER90 for GW calculations.
>
> We have used VASP5.2.2 with WANNIER90 v1.2. The compilation was 
> succesful but when we run jobs, the following error occured
>
> "this version requires full pseudpotential generation information."
>
> I suspect it is because we have used a new version of potentials in a 
> relatively old version of VASP. But jobs without WANNIER90 are running 
> fine. Has anyone encountered the same problem? How did you solve this?
>
> Thanks!
>
> Shuxia
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From tabatabaei69 at gmail.com  Sun Sep 25 06:42:46 2016
From: tabatabaei69 at gmail.com (fateme sadat Tabatabaei)
Date: Sun, 25 Sep 2016 08:12:46 +0330
Subject: [Wannier] (no subject)
Message-ID: <CAOU-nVhwfcSH5kbfq6pJ4-Lk+_o3sqD6ojBGe2q6xsKAxWxVWg@mail.gmail.com>

Hi

I'm investigating quantum transport in 1D system.
I'm wondering how we can choose these parameter???

dist_cutoff
translation_centre_frac
tran_num_bb

I readed user_guide, but i'm not sure how i can choose these parameter??

 thanks for any help

Fateme
Department of Physics, Isfahan University of Technology,Iran


From helman at tandar.cnea.gov.ar  Wed Sep 28 18:24:05 2016
From: helman at tandar.cnea.gov.ar (Christian Santiago Helman)
Date: Wed, 28 Sep 2016 13:24:05 -0300 (ART)
Subject: [Wannier] Final projections?
Message-ID: <37810.192.168.200.185.1475079845.squirrel@www2.tandar.cnea.gov.ar>


Hi

Is it possible to know/calculate the projections of the MLWF ?

Thanks in advance!

--
Dr. Christian Helman
CNEA - UNSAM
Argentina



From zaldolam at email.uark.edu  Thu Sep 29 06:52:57 2016
From: zaldolam at email.uark.edu (Zeina Al-Dolami)
Date: Wed, 28 Sep 2016 23:52:57 -0500
Subject: [Wannier] Energy values in dos and qc output files
Message-ID: <013B12B0-CC38-4C47-BDC2-8E86CC872679@email.uark.edu>

Hi,
Is Fermi energy in dos and qc outputs subtracted from the energy values? I remember reading it somewhere. I will really appreciate if someone confirms it. Many thanks in advance 

Zeina 

Zeina Salman
PhD Candidate
Microelectronics and Photonics Graduate Program 
University of Arkansas
Fayetteville, AR 72701
Office: PHYS 244
Email: zaldolam at email.uark.edu
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