From vijayarangadi at gmail.com  Tue Jan  9 05:52:44 2018
From: vijayarangadi at gmail.com (Vijaya A R)
Date: Tue, 9 Jan 2018 10:22:44 +0530
Subject: [Wannier] Generating hr.dat file
Message-ID: <CACJ+cGHskO4YZyP+Z84bGGUiq54wwAMb05tFJA_6ysyx8f_Q9A@mail.gmail.com>

Hi,
I am doing surface state  calculations for that i  need hr.dat file, but i
do have a problem in generating using wannier90 please help me with this.

Vijaya A R
PhD Scholar
NITK
Karnataka
India
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From wolf.christoph at qns.science  Tue Jan  9 13:09:16 2018
From: wolf.christoph at qns.science (Christoph Wolf)
Date: Tue, 9 Jan 2018 21:09:16 +0900
Subject: [Wannier] Generating hr.dat file
In-Reply-To: <CACJ+cGHskO4YZyP+Z84bGGUiq54wwAMb05tFJA_6ysyx8f_Q9A@mail.gmail.com>
References: <CACJ+cGHskO4YZyP+Z84bGGUiq54wwAMb05tFJA_6ysyx8f_Q9A@mail.gmail.com>
Message-ID: <CAMC_G_5ubHQxGdZo6VPP6CHj7Qt3+O9NNGpyzyJGSo2qA-Ui4g@mail.gmail.com>

Dear Vijaya,

the keyword you are looking for is "write_hr" and the routine is described
here: http://www.wannier.org/ford/proc/hamiltonian_write_hr.html

HTH,

Chris

On Tue, Jan 9, 2018 at 1:52 PM, Vijaya A R <vijayarangadi at gmail.com> wrote:

> Hi,
> I am doing surface state  calculations for that i  need hr.dat file, but i
> do have a problem in generating using wannier90 please help me with this.
>
> Vijaya A R
> PhD Scholar
> NITK
> Karnataka
> India
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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From bzwartsenberg at phas.ubc.ca  Mon Jan 22 21:16:20 2018
From: bzwartsenberg at phas.ubc.ca (Berend Zwartsenberg)
Date: Mon, 22 Jan 2018 12:16:20 -0800
Subject: [Wannier] Phases of Wannier functions in generated Hamiltonian
Message-ID: <5A1112C2-1EC8-4C77-80C7-75229F856CC8@phas.ubc.ca>

Dear Wannier experts,

I am using a combination of Wien2k, Wien2Wannier and Wannier90 to obtain MLWFS. I use the generated Hamiltonian to obtain an effective model of the system. This all works very well, and gives me the correct band structure. The purpose I am using this model for however, is sensitive to the phase of the orbitals too (by ?phase? here I mean a complex factor of unit magnitude, for example: dxy -> c dxy, with c some complex number satisfying |c| =1.)

I can see from plotting the orbitals that I get the requested d:t2g orbitals, and the manual describes the functional form for the d-orbitals used in the calculations, but it is not clear to me wether these orbitals are always purely real? If the generated orbitals had some arbitrary complex phase it would not change the eigenvalues of the Hamiltonian, but it would change the matrix elements and the eigenvectors. Is there a way to check in the output what the actual phases of the orbitals are that are used to calculated the Hamiltonian?


Kind regards,

Berend Zwartsenberg

PhD candidate
University of British Columbia 
Vancouver



From yunpengwang85 at gmail.com  Mon Jan 22 21:20:07 2018
From: yunpengwang85 at gmail.com (Yunpeng Wang)
Date: Mon, 22 Jan 2018 14:20:07 -0600
Subject: [Wannier] Phases of Wannier functions in generated Hamiltonian
In-Reply-To: <5A1112C2-1EC8-4C77-80C7-75229F856CC8@phas.ubc.ca>
References: <5A1112C2-1EC8-4C77-80C7-75229F856CC8@phas.ubc.ca>
Message-ID: <5a664777.64af810a.913bf.fe02@mx.google.com>

If I remember correctly, the Wannier functions using wannier90 are always real, although in the original wannier90 paper, the realness of wannier functions are not proved from a math point of view.

Yun-Peng Wang


From: Berend Zwartsenberg
Sent: Monday, January 22, 2018 2:16 PM
To: wannier at quantum-espresso.org
Subject: [Wannier] Phases of Wannier functions in generated Hamiltonian

Dear Wannier experts,

I am using a combination of Wien2k, Wien2Wannier and Wannier90 to obtain MLWFS. I use the generated Hamiltonian to obtain an effective model of the system. This all works very well, and gives me the correct band structure. The purpose I am using this model for however, is sensitive to the phase of the orbitals too (by ?phase? here I mean a complex factor of unit magnitude, for example: dxy -> c dxy, with c some complex number satisfying |c| =1.)

I can see from plotting the orbitals that I get the requested d:t2g orbitals, and the manual describes the functional form for the d-orbitals used in the calculations, but it is not clear to me wether these orbitals are always purely real? If the generated orbitals had some arbitrary complex phase it would not change the eigenvalues of the Hamiltonian, but it would change the matrix elements and the eigenvectors. Is there a way to check in the output what the actual phases of the orbitals are that are used to calculated the Hamiltonian?


Kind regards,

Berend Zwartsenberg

PhD candidate
University of British Columbia 
Vancouver

_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From jss2142 at gmail.com  Tue Jan 23 09:17:51 2018
From: jss2142 at gmail.com (Seonghoon Jang)
Date: Tue, 23 Jan 2018 17:17:51 +0900
Subject: [Wannier] Phases of Wannier functions in generated Hamiltonian
In-Reply-To: <5a664777.64af810a.913bf.fe02@mx.google.com>
References: <5A1112C2-1EC8-4C77-80C7-75229F856CC8@phas.ubc.ca>
 <5a664777.64af810a.913bf.fe02@mx.google.com>
Message-ID: <CA+-x4UWQsRj7=_jaNUeLo7mEDWXd846o2GR9=R440KRViOtoMA@mail.gmail.com>

Dear Mr. Zwartsenberg

They are all purely real.
If you take a look at "Cubic Harmonic" page wikipedia, you will see
Wannier90's projections (as in manual) are the same with the wiki
definitions, except for py, dyz, and dxz. As to py, dyz, and dxz, you
should multiply them by -1.

That is, py(Wannier90) = -py(wiki)
Other orbitals including all f orbitals remain the same. (Wannier90
definition = wiki definition).

Sincerely,
Jang
==========================
Seong-Hoon Jang (D1)

Motome Lab.,
Department of Applied Physics,
University of Tokyo, Hongo 7-3-1,
Bunkyo-ku, Tokyo 113-8656, JAPAN
TEL +81-70-2193-3176



2018/01/23 5:20 "Yunpeng Wang" <yunpengwang85 at gmail.com>:

If I remember correctly, the Wannier functions using wannier90 are always
real, although in the original wannier90 paper, the realness of wannier
functions are not proved from a math point of view.



Yun-Peng Wang





*From: *Berend Zwartsenberg <bzwartsenberg at phas.ubc.ca>
*Sent: *Monday, January 22, 2018 2:16 PM
*To: *wannier at quantum-espresso.org
*Subject: *[Wannier] Phases of Wannier functions in generated Hamiltonian



Dear Wannier experts,



I am using a combination of Wien2k, Wien2Wannier and Wannier90 to obtain
MLWFS. I use the generated Hamiltonian to obtain an effective model of the
system. This all works very well, and gives me the correct band structure.
The purpose I am using this model for however, is sensitive to the phase of
the orbitals too (by ?phase? here I mean a complex factor of unit
magnitude, for example: dxy -> c dxy, with c some complex number satisfying
|c| =1.)



I can see from plotting the orbitals that I get the requested d:t2g
orbitals, and the manual describes the functional form for the d-orbitals
used in the calculations, but it is not clear to me wether these orbitals
are always purely real? If the generated orbitals had some arbitrary
complex phase it would not change the eigenvalues of the Hamiltonian, but
it would change the matrix elements and the eigenvectors. Is there a way to
check in the output what the actual phases of the orbitals are that are
used to calculated the Hamiltonian?





Kind regards,



Berend Zwartsenberg



PhD candidate

University of British Columbia

Vancouver



_______________________________________________

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
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From vineetkumar.pandey at students.iiserpune.ac.in  Wed Jan 24 07:14:18 2018
From: vineetkumar.pandey at students.iiserpune.ac.in (VineetKumar Pandey)
Date: Wed, 24 Jan 2018 11:44:18 +0530
Subject: [Wannier] too many projection
Message-ID: <CAPrrfwMuN_Rb=gVEWeg-w1B7j89-1YOKp=qp3z=54EQ+3OR+2A@mail.gmail.com>

Dear Wannier experts,
I am doing band structure calculation by including SOC for PbI2
when I define projection Pb :p and I: p, I am getting no error,
but when I define projection Pb:s , Pb:p and I:s and I :p. My calculation
gives me error
"param_get_projection: too many projections defined ".
I went on the forum and I found, setting projection random will help me but
I want to do it by including these projections. Please help me to
understand this error
Thanking you in advance
Best Wishes
Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008

Phone: +91 8853094275
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From wolf.christoph at qns.science  Wed Jan 24 07:21:43 2018
From: wolf.christoph at qns.science (Christoph Wolf)
Date: Wed, 24 Jan 2018 15:21:43 +0900
Subject: [Wannier] too many projection
In-Reply-To: <CAPrrfwMuN_Rb=gVEWeg-w1B7j89-1YOKp=qp3z=54EQ+3OR+2A@mail.gmail.com>
References: <CAPrrfwMuN_Rb=gVEWeg-w1B7j89-1YOKp=qp3z=54EQ+3OR+2A@mail.gmail.com>
Message-ID: <CAMC_G_407LgVEP6aXPxvhzCLD7mGWAVvfEuxVFDTq1SgjFO0iA@mail.gmail.com>

Dear Vineet,

assuming that you have no entangled bands (i.e. the bands with Pb:s, Pb:p
... character are well separated from other bands) you have to match number
of bands and number of wannier functions with the number of projections
defined.

in PbI2 you would have, for example 3 Pb:p and 2 times 3 (=6) I:p
projections which alone give 9 projections. Summing them all up has to
match your selected bands. You should show the respective parts of your
input in order to find out whats wrong!

Of course using random projections help because w90 then just puts the
defined number of wannier orbitals.

Best,
Chris

On Wed, Jan 24, 2018 at 3:14 PM, VineetKumar Pandey <
vineetkumar.pandey at students.iiserpune.ac.in> wrote:

> Dear Wannier experts,
> I am doing band structure calculation by including SOC for PbI2
> when I define projection Pb :p and I: p, I am getting no error,
> but when I define projection Pb:s , Pb:p and I:s and I :p. My calculation
> gives me error
> "param_get_projection: too many projections defined ".
> I went on the forum and I found, setting projection random will help me
> but I want to do it by including these projections. Please help me to
> understand this error
> Thanking you in advance
> Best Wishes
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
>
> Phone: +91 8853094275
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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From wolf.christoph at qns.science  Wed Jan 24 08:34:13 2018
From: wolf.christoph at qns.science (Christoph Wolf)
Date: Wed, 24 Jan 2018 16:34:13 +0900
Subject: [Wannier] too many projection
In-Reply-To: <CAPrrfwO0Zq3NJ77uUgY4RrUYRsamuUiWT3UT=4BwFXp21HbFRQ@mail.gmail.com>
References: <CAPrrfwMuN_Rb=gVEWeg-w1B7j89-1YOKp=qp3z=54EQ+3OR+2A@mail.gmail.com>
 <CAMC_G_407LgVEP6aXPxvhzCLD7mGWAVvfEuxVFDTq1SgjFO0iA@mail.gmail.com>
 <CAPrrfwO0Zq3NJ77uUgY4RrUYRsamuUiWT3UT=4BwFXp21HbFRQ@mail.gmail.com>
Message-ID: <CAMC_G_7E7etovknhyuCMkUKau0H=FWfG3EJrGSr6Er4dVT=mdA@mail.gmail.com>

Dear Vineet,

your input file looks somewhat exotic (not a criticism, I am by no ways an
expert); is there a reason you exclude so many bands manually? You define a
disentanglement window but you don't use the feature num_wan=num_bands.

Since the conduction band (LUMO) is usually quite "entangled" I suspect
this will not work. Does it give you a good result in absence of SOC?

going back to your problem, is the calculation "magnetic" (LSDA+SOC) i.e.
did you double the bands compared to the LDA? I remember that spinors
assume 1 electron occupancies. (num_elec_per_state).

Hope this helps!

Chris

On Wed, Jan 24, 2018 at 3:46 PM, VineetKumar Pandey <
vineetkumar.pandey at students.iiserpune.ac.in> wrote:

> Dear Christoph,
>
> I have 9 bands (6 in valence band + 3 in conduction band )and all these
> states comes through projection of Pb:s, Pb:p, I:s,  and I:p.
> without SOC I am able to get my band structure by giving these projections
> but when I include SOC and set spinors=true.
> I get the error. I have projected Dos calculation by quantum espresso
>   where I see less contribution from Pb:s and I:s but I want to include
> them
> it's true I am defining num_band =12 with 3 extra band because I cant
> define num_wann > num_band
> I am giving my case.win file
>
> pbi2.win
>
> num_bands         =   12
> num_wann          =   12
> spinors='true'
> exclude_bands     =  1-16,18,20,22,24,26,28,30, 35
> dis_win_max       = 15.0d0
> dis_froz_max      =  0.0d0
> dis_win_min       =  -10.0d0
> dis_num_iter      = 10000
> dis_mix_ratio     = 0.5d0
> guiding_centres=T
> num_iter          = 5000
> num_print_cycles  = 1000
> conv_window = 1000
>
> Begin Atoms_Frac
> Pb       0.333333333   0.666666667   0.117482216
> I        0.000000000   0.000000000   0.000663845
> I        0.666666667   0.333333333   0.234301639
> End Atoms_Frac
>
> Begin Projections
> Pb:s
> Pb:p
> I:s
> I:p
> End Projections
> bands_num_points = 100
>
> begin kpoint_path
> K 0.3333333333 0.3333333333 0.00000 G 0.00000 0.00000 0.00000
> G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000
> M 0.50000 0.00000 0.00000 K 0.3333333333 0.3333333333 0.00000
> end kpoint_path
> !restart = plot
> !bands_plot = true
> !bands_plot_format=xmgr
> Begin Unit_Cell_Cart
> bohr
> 8.81557061469743463  0.000000000 0.000000000
> -4.40778531175711535 7.63450810076441638 0.000000000
> 0.000000000 0.000000000 30.22911601796930125
> End Unit_Cell_Cart
>
>
>
> Best Wishes
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
>
> Phone: +91 8853094275
>
>
> On Wed, Jan 24, 2018 at 11:51 AM, Christoph Wolf <
> wolf.christoph at qns.science> wrote:
>
>> Dear Vineet,
>>
>> assuming that you have no entangled bands (i.e. the bands with Pb:s, Pb:p
>> ... character are well separated from other bands) you have to match number
>> of bands and number of wannier functions with the number of projections
>> defined.
>>
>> in PbI2 you would have, for example 3 Pb:p and 2 times 3 (=6) I:p
>> projections which alone give 9 projections. Summing them all up has to
>> match your selected bands. You should show the respective parts of your
>> input in order to find out whats wrong!
>>
>> Of course using random projections help because w90 then just puts the
>> defined number of wannier orbitals.
>>
>> Best,
>> Chris
>>
>> On Wed, Jan 24, 2018 at 3:14 PM, VineetKumar Pandey <
>> vineetkumar.pandey at students.iiserpune.ac.in> wrote:
>>
>>> Dear Wannier experts,
>>> I am doing band structure calculation by including SOC for PbI2
>>> when I define projection Pb :p and I: p, I am getting no error,
>>> but when I define projection Pb:s , Pb:p and I:s and I :p. My
>>> calculation gives me error
>>> "param_get_projection: too many projections defined ".
>>> I went on the forum and I found, setting projection random will help me
>>> but I want to do it by including these projections. Please help me to
>>> understand this error
>>> Thanking you in advance
>>> Best Wishes
>>> Vineet Kumar Pandey
>>> IISER PUNE, INDIA
>>> PINCODE-411008
>>>
>>> Phone: +91 8853094275
>>>
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>>
>>
>>
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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From elchatz at auth.gr  Wed Jan 24 13:29:27 2018
From: elchatz at auth.gr (elchatz at auth.gr)
Date: Wed, 24 Jan 2018 14:29:27 +0200
Subject: [Wannier] Wrong number of k-points with spin-orbit coupling
Message-ID: <20180124142927.Horde.esffXI6-LtWL3sFUb-fdpsi@webmail.auth.gr>

Hello,

I find the wannierization with SOC a bit hard to understand.

I am able to run pw2wannier90 with the following configuration:

&inputpp
   outdir     =  './'
   prefix     =  '....'
   seedname   =  '...'
   write_spn = .true.
   write_amn  =  .true.
   write_mmn  =  .true.
/


I can plot the band structure with

spinors = .true.
spin = up

in the win file, which comes up a few eV displaced from the DFT one.

When I try to add the following line in the pw2wan file:  
'spin_component = 'up'', I get the following error:

   Checking info from wannier.nnkp file
   - Real lattice is ok
   - Reciprocal lattice is ok
   Something wrong!
   numk=          64  iknum=          32
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine pw2wannier90 (64):
      Wrong number of k-points
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...


with am 8x8x1 k-point mesh both in the DFT and in the Wannier file.


Is there something I am missing?


Regards,




-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109



From jonathan.yates at materials.ox.ac.uk  Wed Jan 24 16:22:13 2018
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Wed, 24 Jan 2018 15:22:13 +0000
Subject: [Wannier] Wrong number of k-points with spin-orbit coupling
In-Reply-To: <20180124142927.Horde.esffXI6-LtWL3sFUb-fdpsi@webmail.auth.gr>
References: <20180124142927.Horde.esffXI6-LtWL3sFUb-fdpsi@webmail.auth.gr>
Message-ID: <24A3F158-04BD-459F-9E7F-432CD1ABFD3C@materials.ox.ac.uk>

Eleni,

 The error message from pw2wannier90 is not very helpful. 
 The key point is that if you have a system with spin-orbit coupling - then you cannot globally divide the states into spin-up and spin-down.
 So the keyword  'spin_component = 'up?? is not valid. Pw2wannier90 should probably be improved to give a more sensible error message in this case.

 The wannier90 keyword ?spin? is only used when plotting - so it has no effect on the calculations. (I think I should probably change the code so that if spinors=true, you can?t set the spin variable)

 Jonathan


> On 24 Jan 2018, at 12:29, elchatz at auth.gr wrote:
> 
> Hello,
> 
> I find the wannierization with SOC a bit hard to understand.
> 
> I am able to run pw2wannier90 with the following configuration:
> 
> &inputpp
>  outdir     =  './'
>  prefix     =  '....'
>  seedname   =  '...'
>  write_spn = .true.
>  write_amn  =  .true.
>  write_mmn  =  .true.
> /
> 
> 
> I can plot the band structure with
> 
> spinors = .true.
> spin = up
> 
> in the win file, which comes up a few eV displaced from the DFT one.
> 
> When I try to add the following line in the pw2wan file: 'spin_component = 'up'', I get the following error:
> 
>  Checking info from wannier.nnkp file
>  - Real lattice is ok
>  - Reciprocal lattice is ok
>  Something wrong!
>  numk=          64  iknum=          32
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     Error in routine pw2wannier90 (64):
>     Wrong number of k-points
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>     stopping ...
> 
> 
> with am 8x8x1 k-point mesh both in the DFT and in the Wannier file.
> 
> 
> Is there something I am missing?
> 
> 
> Regards,
> 
> 
> 
> 
> -- 
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
> 
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier



From elchatz at auth.gr  Wed Jan 24 19:11:38 2018
From: elchatz at auth.gr (elchatz at auth.gr)
Date: Wed, 24 Jan 2018 20:11:38 +0200
Subject: [Wannier] Question on localization of WF
Message-ID: <20180124201138.Horde.QAQsVF8o3gZicQO2DdU8l3u@webmail.auth.gr>

Hello all,

I would like some clarification on the localization of WFs.

I have calculated bulk transport using Wannier90, however, the Im/Re  
ratio of the WFs is on the order of 1e-2 to 1e-3. How can I know if  
the conductance results are "accurate"?

Would it suffice for the WFs spread to be smaller than the volume of  
the unit cell?



-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109



From malte.sachs at chemie.uni-marburg.de  Sat Jan 27 14:41:31 2018
From: malte.sachs at chemie.uni-marburg.de (Malte Sachs)
Date: Sat, 27 Jan 2018 14:41:31 +0100
Subject: [Wannier] Orientation of spin and orbital magnetic moment
Message-ID: <5079cbbe-5c55-463a-3cd2-0161449a0203@chemie.uni-marburg.de>

Dear all,

I am performing orbital magnetization calculations with Wannier90 and 
Quantum Espresso. However, I am a bit confused how the spin magnetic 
moment and to the orbital magnetic moment are oriented with respect to 
the cartesian axis. In the wannier90 example 17 I found this note:

"Please note the following counterintiutive feature in pwscf: in order 
to obtain a ground state with magnetization along the positive z-axis, 
one should use a negative value for the variable starting_magnetization."

Just to be sure: I have a total spin magnetization of? [0 0 1] from 
pwscf and a orbital magnetization from wannier90 of [0 0 1]. Does this 
mean the two moments are alligned antiparallel?

Best regards,

Malte Sachs


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From wolf.christoph at qns.science  Tue Jan 30 02:41:06 2018
From: wolf.christoph at qns.science (Christoph Wolf)
Date: Tue, 30 Jan 2018 10:41:06 +0900
Subject: [Wannier] pw2wannier crashes when calculating uHu
Message-ID: <CAMC_G_6Rf21JzLqTD1CTR6RnWj1O015LVNSrdsqFy1-8cV+bXw@mail.gmail.com>

Dear all,

I recently tried computing orbital magnetization (and some other postw
parameters) following example 19 of the wannier package; Works all great,
however when I try to adapt this for other systems (e.g. SrVO3)
pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2, compiled with and without MKL,
serial and parallel runs) crashes when attempting to calculate uHu.

  -----------------
  *** Compute  uHu
  -----------------

 iknum =      512
       1

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0  0x7F15C242AE08
#1  0x7F15C2429F90
#2  0x7F15C1B5B4AF
#3  0x7F15C24EC8F0
#4  0x7F15C24EDFEF
#5  0x7F15C24FCB87
#6  0x40A2CB in compute_orb_ at pw2wannier90.f90:2658
#7  0x42D3D0 in MAIN__ at pw2wannier90.f90:325
Segmentation fault


Since  example 19 works fine (with pseudos from pslibrary 1.0.0 in
LDA/Normcons.) I suspect something else to be the problem (what is the
secret ingredient?); I am a bit lost finding the problem so any hint is
very much appreciated!

pseudos were generated as below:

<PP_INPUTFILE>
 &amp;input
   title='Sr',
   zed=38.,
   rel=2,
   config='[Kr] 5s2.0 5p0.0 4d0.0',
   iswitch=3,
   dft='LDA'
 /
 &amp;inputp
   pseudotype=2,
   file_pseudopw='Sr-rel.LDA-n-nc.UPF',
   author='TM',
   lloc=0,
   nlcc=.true.,
   tm=.true.
 /
3
5P  2  1  0.00  0.00  3.80  3.80  0.0
4D  3  2  0.00  0.00  3.60  3.60  0.0
5S  1  0  2.00  0.00  3.60  3.60  0.0


Interpolated bands look great (compared to A. Scaramucci ArXiv:1405.3804v1)
and wannierization has no problems...

TIA for any help!

Best,
Chris

PS: this also went out to the pwscf mailing list as I am not sure which one
is more suitable for interfaces!

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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From jonathan.yates at materials.ox.ac.uk  Tue Jan 30 14:57:06 2018
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Tue, 30 Jan 2018 13:57:06 +0000
Subject: [Wannier] pw2wannier crashes when calculating uHu
In-Reply-To: <CAMC_G_6Rf21JzLqTD1CTR6RnWj1O015LVNSrdsqFy1-8cV+bXw@mail.gmail.com>
References: <CAMC_G_6Rf21JzLqTD1CTR6RnWj1O015LVNSrdsqFy1-8cV+bXw@mail.gmail.com>
Message-ID: <AFF500D9-0800-49DA-BCB8-4F7EC33826EB@materials.ox.ac.uk>

Christoph,

 Can you take the latest version of pw2wannier90.f90 from GitHub, and see if that has the same problem. There was a issue with the use of ?exclude_bands? and uHu that we fixed recently.

 If that doesn?t fix the issue, can you get the input files to me (I will share with the other developers). I think that running this locally will be the only way to investigate.

 Jonathan

> On 30 Jan 2018, at 01:41, Christoph Wolf <wolf.christoph at qns.science> wrote:
> 
> Dear all, 
> 
> I recently tried computing orbital magnetization (and some other postw parameters) following example 19 of the wannier package; Works all great, however when I try to adapt this for other systems (e.g. SrVO3) pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2, compiled with and without MKL, serial and parallel runs) crashes when attempting to calculate uHu.
> 
>   -----------------
>   *** Compute  uHu 
>   -----------------
> 
>  iknum =      512
>        1
> 
> Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
> 
> Backtrace for this error:
> #0  0x7F15C242AE08
> #1  0x7F15C2429F90
> #2  0x7F15C1B5B4AF
> #3  0x7F15C24EC8F0
> #4  0x7F15C24EDFEF
> #5  0x7F15C24FCB87
> #6  0x40A2CB in compute_orb_ at pw2wannier90.f90:2658
> #7  0x42D3D0 in MAIN__ at pw2wannier90.f90:325
> Segmentation fault
> 
> 
> Since  example 19 works fine (with pseudos from pslibrary 1.0.0 in LDA/Normcons.) I suspect something else to be the problem (what is the secret ingredient?); I am a bit lost finding the problem so any hint is very much appreciated!
> 
> pseudos were generated as below:
> 
> <PP_INPUTFILE>
>  &amp;input
>    title='Sr',
>    zed=38.,
>    rel=2,
>    config='[Kr] 5s2.0 5p0.0 4d0.0',
>    iswitch=3,
>    dft='LDA'
>  /
>  &amp;inputp
>    pseudotype=2,
>    file_pseudopw='Sr-rel.LDA-n-nc.UPF',
>    author='TM',
>    lloc=0,
>    nlcc=.true.,
>    tm=.true.
>  /
> 3
> 5P  2  1  0.00  0.00  3.80  3.80  0.0
> 4D  3  2  0.00  0.00  3.60  3.60  0.0
> 5S  1  0  2.00  0.00  3.60  3.60  0.0
> 
> 
> Interpolated bands look great (compared to A. Scaramucci ArXiv:1405.3804v1) and wannierization has no problems...
> 
> TIA for any help!
> 
> Best,
> Chris 
> 
> PS: this also went out to the pwscf mailing list as I am not sure which one is more suitable for interfaces!
> 
> -- 
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
> <nscf.in><scf.in><pw2wan.in><VO.win>_______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier



From elchatz at auth.gr  Tue Jan 30 17:19:26 2018
From: elchatz at auth.gr (elchatz at auth.gr)
Date: Tue, 30 Jan 2018 18:19:26 +0200
Subject: [Wannier] Wrong number of k-points with spin-orbit coupling
In-Reply-To: <24A3F158-04BD-459F-9E7F-432CD1ABFD3C@materials.ox.ac.uk>
References: <20180124142927.Horde.esffXI6-LtWL3sFUb-fdpsi@webmail.auth.gr>
 <24A3F158-04BD-459F-9E7F-432CD1ABFD3C@materials.ox.ac.uk>
Message-ID: <20180130181926.Horde.38csZDQHgrbA8lmRrGoFQVZ@webmail.auth.gr>

Dear Jonathan Yates,

Thank you for your answer.

Do you have any suggestions on the most appropriate configuration for  
a most accurate effective Hamiltonian with SOC, since my bandgap  
changes to indirect in its absence?

Regards



Quoting Jonathan Yates <jonathan.yates at materials.ox.ac.uk>:

> Eleni,
>
>  The error message from pw2wannier90 is not very helpful.
>  The key point is that if you have a system with spin-orbit coupling  
> - then you cannot globally divide the states into spin-up and  
> spin-down.
>  So the keyword  'spin_component = 'up?? is not valid. Pw2wannier90  
> should probably be improved to give a more sensible error message in  
> this case.
>
>  The wannier90 keyword ?spin? is only used when plotting - so it has  
> no effect on the calculations. (I think I should probably change the  
> code so that if spinors=true, you can?t set the spin variable)
>
>  Jonathan
>
>
>> On 24 Jan 2018, at 12:29, elchatz at auth.gr wrote:
>>
>> Hello,
>>
>> I find the wannierization with SOC a bit hard to understand.
>>
>> I am able to run pw2wannier90 with the following configuration:
>>
>> &inputpp
>>  outdir     =  './'
>>  prefix     =  '....'
>>  seedname   =  '...'
>>  write_spn = .true.
>>  write_amn  =  .true.
>>  write_mmn  =  .true.
>> /
>>
>>
>> I can plot the band structure with
>>
>> spinors = .true.
>> spin = up
>>
>> in the win file, which comes up a few eV displaced from the DFT one.
>>
>> When I try to add the following line in the pw2wan file:  
>> 'spin_component = 'up'', I get the following error:
>>
>>  Checking info from wannier.nnkp file
>>  - Real lattice is ok
>>  - Reciprocal lattice is ok
>>  Something wrong!
>>  numk=          64  iknum=          32
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>     Error in routine pw2wannier90 (64):
>>     Wrong number of k-points
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>     stopping ...
>>
>>
>> with am 8x8x1 k-point mesh both in the DFT and in the Wannier file.
>>
>>
>> Is there something I am missing?
>>
>>
>> Regards,
>>
>>
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elchatz at auth.gr - tel:+30 2310 998109
>>
>> _______________________________________________
>> 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



-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109