From giovanni.pizzi at epfl.ch  Fri May  1 08:30:58 2015
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Fri, 1 May 2015 06:30:58 +0000
Subject: [Wannier] Problem with KPOINTS
In-Reply-To: <1852887789.2126386.1430411005589.JavaMail.root@chem.ucla.edu>
References: <1852887789.2126386.1430411005589.JavaMail.root@chem.ucla.edu>
Message-ID: <67ECA71D-15CB-471D-9F78-2192453FD59A@epfl.ch>

Dear Olivia,

I think that you are specifying spin_component='down' in your input file for pw2wannier90. Please remove it because this flag should not be used for spin-orbit calculations. This should solve your problem. By the way, note that for the scf calculation you don't need to use a full k-mesh, but you can use the automatic one by Quantum ESPRESSO, reduced by symmetry, that makes the calculation faster. Only in the later NSCF step you need to use the same full mesh as in Wannier.

On the other hand, your calculation is going to crash anyway I fear, because your nnkp file looks strange, as there are many ****** symbols in the lines concerning the spinor projections. However, it is not possible to help you further without seeing your .win file.

Best,

Giovanni


--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 30 Apr 2015, at 18:23, Olivia Irving wrote:



Hi,
Sorry for the duplicate email I forgot to attach a shareable link to my input files
https://drive.google.com/folderview?id=0B-X0DjPbIepRfnVsTDQ3Z1BhM0lwRVBFWWFDV1FCSHJwUmhJeS1BbkRJT0J5bldYc0tfWXc&usp=sharing
I am using the latest version of Wannier90. I have attached my input files through the link above.
By adding noncolin=.true.
lspinorb=.true.
to my quantum espresso files I got rid of the spinor projection problem but for some reason even though I have asked for nosym=.true.
the program somehow reduces the number of kpoints . Due to the fact that I have 27 kpoints in my nnkp file I believe the source of this is quantum espresso.
If you have any suggestions on how to get the kpoints to match your help would be greatly appreciated. I am using the kmesh utility.
Thanks
Olivia Irving

Undergraduate Researcher UCLA

----- Original Message -----
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Subject: Wannier Digest, Vol 87, Issue 14

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  1. Re: Problem with pw2wannier90 and spinor Projections
     (Jonathan Yates)


----------------------------------------------------------------------

Message: 1
Date: Wed, 22 Apr 2015 10:59:38 +0000
From: Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
Subject: Re: [Wannier] Problem with pw2wannier90 and spinor
Projections
Message-ID: <CDFE142F-3CD8-406F-8DE4-18586B3E02E2 at materials.ox.ac.uk>
Content-Type: text/plain; charset="Windows-1252"

Olivia,

If you are using the latest wannier90 (2.0.1) and pwscf (5.1.x) then everything should work fine. If not - post your input files so we can reproduce the problem.

If you have an older version of pwscf (5.0 series) then you need to update the version of pw2wannier90.f90 see the file ./pwscf/REAME the wannier90 distribution.
I don?t recommend using older versions of wannier90 or pwscf to compute spinor wannier functions.

Yours
 Jonathan

On 13 Apr 2015, at 20:18, Olivia Irving <irving at chem.ucla.edu> wrote:


Hi All,

I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it.
In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present

I get the error ...



-----------------
*** Reading nnkp
-----------------

Checking info from wannier.nnkp file

- Real lattice is ok
- Reciprocal lattice is ok
- K-points are ok

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  Error in routine pw2wannier90 (1):
  Could not find projections block in pd4au.nnkp
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

your help would be greatly appreciated !
I have been posting these Friday evening and therefore I don't think many have seen them therefore I am posting again my apologies if your received this email more than once
Thanks
Olivia Irving
Undergraduate Research UCLA
_______________________________________________
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--
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



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From nicola.marzari at epfl.ch  Sat May  2 12:32:25 2015
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Sat, 02 May 2015 12:32:25 +0200
Subject: [Wannier] Fwd: Re: [Pw_forum] wannier interpolation for hybrids
In-Reply-To: <5544A525.7010005@epfl.ch>
References: <5544A525.7010005@epfl.ch>
Message-ID: <5544A7B9.2030806@epfl.ch>




Dear All,


what do you think re this issue below? As hybrids become
more and more used (same also for GW calculations) the Wannier
code could become more and more helpful in providing good band
structures.

For hartree-fock and for hybrids - would it be enough to ask
pwscf to write out the wavefunctions for all the k-points related
to the ones used in the IBZ, just applying the symmetry operations
it found?

nic




-------- Forwarded Message --------
Subject: Re: [Pw_forum] wannier interpolation for hybrids
Date: Sat, 02 May 2015 12:21:25 +0200
From: Nicola Marzari <nicola.marzari at epfl.ch>
Organization: ?cole Polytechnique F?d?rale de Lausanne
To: PWSCF Forum <pw_forum at pwscf.org>



Dear Vojta,


this is a very good point, but also probably a question that we should
discuss
in the wannier forum - I'll forward it there.

Still, I wonder if the simplest solution to this would be to
add an option to pwscf to write out at the end of the scf
calculations also the wavefunctions for all the k-points related
by symmetry - let's discuss this on the wannier forum.

			nic



On 01/05/2015 18:48, Vojt?ch Vl?ek wrote:
> Dear All,
>
> I would like to ask whether there is a possibility of using Wannier90 to
> create band structures for systems calculated with hybrid functionals in
> Quantum Espresso. More specifically, as far as I understand Wannier90
> needs Bloch states calculated on a regular grid of k-points, i.e. grid
> that is not reduced by symmetry.
>
> Since hybrid calculations cannot be used in a non-self-consistent way to
> produce a regular k-point grid after the actual self-consistent
> calculation, is it the only way to use "full" k-point grid from the
> beginning (i.e. not reduced by symmetry) or is there a way around it?
>
> Kind regards,
>
> Vojta
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL




From lorenzo.paulatto at impmc.upmc.fr  Sat May  2 14:58:35 2015
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Sat, 02 May 2015 14:58:35 +0200
Subject: [Wannier] Fwd: Re: [Pw_forum] wannier interpolation for hybrids
In-Reply-To: <5544A7B9.2030806@epfl.ch>
References: <5544A525.7010005@epfl.ch> <5544A7B9.2030806@epfl.ch>
Message-ID: <5544C9FB.7020308@impmc.upmc.fr>


On 02/05/15 12:32, Nicola Marzari wrote:

> For hartree-fock and for hybrids - would it be enough to ask
> pwscf to write out the wavefunctions for all the k-points related
> to the ones used in the IBZ, just applying the symmetry operations
> it found?
>
Yes,
actually as a part of the EXX calculation pw.x *already* computes the 
wavefunction in all symmetry-related k-points! So it would just be 
question of writing them down.



> nic
>
>
>
>
> -------- Forwarded Message --------
> Subject: Re: [Pw_forum] wannier interpolation for hybrids
> Date: Sat, 02 May 2015 12:21:25 +0200
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> Organization: ?cole Polytechnique F?d?rale de Lausanne
> To: PWSCF Forum <pw_forum at pwscf.org>
>
>
>
> Dear Vojta,
>
>
> this is a very good point, but also probably a question that we should
> discuss
> in the wannier forum - I'll forward it there.
>
> Still, I wonder if the simplest solution to this would be to
> add an option to pwscf to write out at the end of the scf
> calculations also the wavefunctions for all the k-points related
> by symmetry - let's discuss this on the wannier forum.
>
>             nic
>
>
>
> On 01/05/2015 18:48, Vojt?ch Vl?ek wrote:
>> Dear All,
>>
>> I would like to ask whether there is a possibility of using Wannier90 to
>> create band structures for systems calculated with hybrid functionals in
>> Quantum Espresso. More specifically, as far as I understand Wannier90
>> needs Bloch states calculated on a regular grid of k-points, i.e. grid
>> that is not reduced by symmetry.
>>
>> Since hybrid calculations cannot be used in a non-self-consistent way to
>> produce a regular k-point grid after the actual self-consistent
>> calculation, is it the only way to use "full" k-point grid from the
>> beginning (i.e. not reduced by symmetry) or is there a way around it?
>>
>> Kind regards,
>>
>> Vojta
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05



From vojtech.vlcek at gmail.com  Sat May  2 15:53:58 2015
From: vojtech.vlcek at gmail.com (=?UTF-8?B?Vm9qdMSbY2ggVmzEjWVr?=)
Date: Sat, 2 May 2015 15:53:58 +0200
Subject: [Wannier]  Fwd: Re: [Pw_forum] wannier interpolation for hybrids
Message-ID: <CADQA=vP-5SaafKKQ5czD-L2ooZu7OgEc+T2Pd2A4tG4cTPCPPg@mail.gmail.com>

>On 02/05/15 12:32, Nicola Marzari wrote:
>
>>* For hartree-fock and for hybrids - would it be enough to ask
*>>* pwscf to write out the wavefunctions for all the k-points related
*>>* to the ones used in the IBZ, just applying the symmetry operations
*>>* it found?
*>>>Yes,
>actually as a part of the EXX calculation pw.x *already* computes the
>wavefunction in all symmetry-related k-points! So it would just be
>question of writing them down.


Thanks! Since this seems to be utterly trivial task which can be
implemented ad-hoc in the version I use at the moment, could you maybe
point me to the subroutines which handle this. I assume that the
"verbosity" of the output can be changed by simple commenting out certain
parts of the respective subroutines; or is this a bit trickier than I
imagine at the moment?

Also can it be alternatively changed in the Wannier90 such that it reads in
the Bloch states from the IBZ  and uses the symmetry to construct the whole
BZ?

Kind regards,

Vojta
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From irving at chem.ucla.edu  Fri May  8 02:03:49 2015
From: irving at chem.ucla.edu (Olivia Irving)
Date: Thu, 7 May 2015 17:03:49 -0700 (PDT)
Subject: [Wannier] Getting errors in Kpoints with Pw2wannier
In-Reply-To: <646941020.2450506.1431042635912.JavaMail.root@chem.ucla.edu>
Message-ID: <1779703670.2451098.1431043429463.JavaMail.root@chem.ucla.edu>

Hi,
I am using the latest version of Wannier90. attached below is a link to my input files. 
When I input 1 kpoint into my files Quantum Espresso and Wannier win files repstively, using the kmesh utility the kpoints do not match after my run as indicated by pw2wannier90.x.
I have tried example17's  ,in the wannier examples, kpoints as well and that did not work for my system either. How  can I ensure iknum and numk match?
Any suggestions would be much appreciated!
here the link:
https://drive.google.com/folderview?id=0B-X0DjPbIepRfkZLZHpXSEZlY2RqMmphV2Nfb1BtOFdJR1VtT3VOUEl0TFVLLU82bjE0cG8&usp=sharing
Thank you !

Olivia Irving

Undergraduate Researcher UCLA


From raullaasner at gmail.com  Tue May 19 11:24:02 2015
From: raullaasner at gmail.com (Raul Laasner)
Date: Tue, 19 May 2015 12:24:02 +0300
Subject: [Wannier] What's a good way to define the localization length?
Message-ID: <CADOJ32DfQ-Gmf7DTHGMEF+xZeHx8+V_NnVJgKRYZRbHLN-cT8A@mail.gmail.com>

Hi
I performed the minimization procedure for the 24 topmost valence bands of
my system. The resulting WFs have the spreads

1.18495  1.18450  1.13896
1.18495  1.18450  1.13895
1.18494  1.18449  1.13895
1.18492  1.18449  1.13892
1.18492  1.18449  1.13892
1.18490  1.18448  1.13889
1.18489  1.18448  1.13888
1.18489  1.18448  1.13888

Near the VB maximum, there should be 16 states of O 2p character, and
toward the VB bottom, there should be 8 states that are also of mainly O 2p
character, but have some mixture of W 5d states. By taking the sqrt of each
spread and averaging, I can say that the states in the lower half of the VB
are more localized (1.067) than in the upper half (1.088). However, In
several papers I've seen the localization length defined as the sqrt of the
total spread, divided by the number of states. By that logic, the upper
half of the VB would be more localized (sqrt(sum over the selected
spreads)/16=0.272) than the lower half in my system (0.377).

I'm confused over exactly what the spreads represent. Is it reasonable to
speak of the localization length of each WF separately?

-- 
Raul Laasner
Institute of Physics
University of Tartu
Ravila 14c, 50411, Tartu, Estonia
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From member at linkedin.com  Tue May 26 10:54:16 2015
From: member at linkedin.com (Hichem Ben Hamed)
Date: Tue, 26 May 2015 08:54:16 +0000 (UTC)
Subject: [Wannier] Hong-Wei, please add me to your LinkedIn network
Message-ID: <2039905034.4006100.1432630456511.JavaMail.app@lva1-app7728.prod>

Hi Hong-Wei,
I'd like to connect with you on LinkedIn.

Hichem Ben Hamed
--

Accept: https://www.linkedin.com/e/v2?e=25tvob-ia536ihk-1q&amp;a=leoAcceptInvite&amp;midToken=AQFKDPt4esV-AA&amp;tracking=eml-comm_invm-b-accept-newinvite&amp;ek=invite_member_28&amp;sharedKey=rsFWZMdw&amp;itemID=I6008887628764585984_500&amp;invitationID=6008887591997317120

View Hichem Ben Hamed's profile: https://www.linkedin.com/e/v2?e=25tvob-ia536ihk-1q&t=npv&midToken=AQFKDPt4esV-AA&tracking=eml-comm_invm-b-name-newinvite&ek=invite_member_28&invitationAccept=130724507_I6008887628764585984_500&authType=name&authToken=9c73&memberID=413191447

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From pang.r at sustc.edu.cn  Tue May 26 10:53:45 2015
From: pang.r at sustc.edu.cn (=?utf-8?B?5bqe55GeKFBBTkcgUnVpKQ==?=)
Date: Tue, 26 May 2015 16:53:45 +0800
Subject: [Wannier] A question on example15
Message-ID: <tencent_6357AF283774CB7179398C48@qq.com>

Dear all
I found in the exampel15, the projection part was write in a very complex way. Could someone tell me why it was written like that?  How were those values decided?
Thanks.
 




------------------


??(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong
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From a.mostofi at imperial.ac.uk  Tue May 26 22:07:30 2015
From: a.mostofi at imperial.ac.uk (Mostofi, Arash)
Date: Tue, 26 May 2015 20:07:30 +0000
Subject: [Wannier] A question on example15
In-Reply-To: <tencent_6357AF283774CB7179398C48@qq.com>
References: <tencent_6357AF283774CB7179398C48@qq.com>
Message-ID: <C89A404E-DAF8-43E9-B9BF-9F57F0B2E2FA@imperial.ac.uk>

Dear Pang Rui,

The projections consist of an s-like function on each C-C bond and a pz-like function on each C atom whose axis points in the radial direction of the nanotube. This is based on chemical intuition of what the Wannier functions for this system should look like. Note that in this example the valence bands (sigma and pi character) plus low-lying conduction bands (also pi character) are being wannierised.

Hope this helps.

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 26 May 2015, at 09:53, ??(PANG Rui) <pang.r at sustc.edu.cn<mailto:pang.r at sustc.edu.cn>> wrote:

Dear all
I found in the exampel15, the projection part was write in a very complex way. Could someone tell me why it was written like that?  How were those values decided?
Thanks.





------------------
[https://exmail.qq.com/cgi-bin/viewfile?type=logo&domain=sustc.edu.cn]
??(PANG Rui)

South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong


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From s.m.rezaeisani at gmail.com  Thu May 28 09:07:30 2015
From: s.m.rezaeisani at gmail.com (Seyed Mojtaba Rezaei Sani)
Date: Thu, 28 May 2015 11:37:30 +0430
Subject: [Wannier] Dissimilar results in band structures for a system
	obtained from Wannier90
Message-ID: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>

Dear Wannier90 users,

I am trying to calculate wannier functions for phosphorene using wannier90.
first I tried to plot band structure using both quantum-espresso and
wannier90. Results were in good agreement. Now I have upgraded espresso to
5.1.2 version but with the same inputs the obtained results are not similar.
All files are attached and here in .win input:

num_bands        = 10
num_wann         = 10
num_iter         = 500

Begin Unit_Cell_Cart
Bohr
    6.282237122     0.000000000     0.0000000000
    0.000000000     8.651074073     0.0000000000
    0.000000000     0.000000000     26.456165734
End Unit_Cell_Cart

Begin Atoms_Frac
P1        0.010000000   0.086656382   0.152592466
P1        0.010000000   0.913343530   0.001000000
P2        0.510000000   0.413343618   0.152592466
P2        0.510000000   0.586656470   0.001000000
End Atoms_Frac

Begin Projections
P1:sp3
P2:py
End Projections

bands_plot = true

begin kpoint_path
G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
end kpoint_path

mp_grid = 12 12 1

begin kpoints
  0.00000000  0.00000000  0.00000000
 .
 .
 .
  0.91666667  0.91666667  0.00000000
End Kpoints

I would greatly appreciate it if you kindly give me some hints.

Best regards,

-- 
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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From nicola.marzari at epfl.ch  Thu May 28 10:09:23 2015
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Thu, 28 May 2015 10:09:23 +0200
Subject: [Wannier] Dissimilar results in band structures for a system
 obtained from Wannier90
In-Reply-To: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
References: <CAADUHkmz=MyvfAD8aR-Kd+J5g4wssRAsO9D5v0gairYHT-1M5w@mail.gmail.com>
Message-ID: <5566CD33.2070206@epfl.ch>



Well, the obvious thing to do is making sure your
inputs are exactly identical, you re-run the calculations
to make sure the error shows up again, and then you start
doing a diff in the output files of quantum-espresso, and
see where there is a difference.

				nicola



On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:
> Dear Wannier90 users,
>
> I am trying to calculate wannier functions for phosphorene using
> wannier90. first I tried to plot band structure using both
> quantum-espresso and wannier90. Results were in good agreement. Now I
> have upgraded espresso to 5.1.2 version but with the same inputs the
> obtained results are not similar.
> All files are attached and here in .win input:
>
> num_bands        = 10
> num_wann         = 10
> num_iter         = 500
>
> Begin Unit_Cell_Cart
> Bohr
>      6.282237122     0.000000000     0.0000000000
>      0.000000000     8.651074073     0.0000000000
>      0.000000000     0.000000000     26.456165734
> End Unit_Cell_Cart
>
> Begin Atoms_Frac
> P1        0.010000000   0.086656382   0.152592466
> P1        0.010000000   0.913343530   0.001000000
> P2        0.510000000   0.413343618   0.152592466
> P2        0.510000000   0.586656470   0.001000000
> End Atoms_Frac
>
> Begin Projections
> P1:sp3
> P2:py
> End Projections
>
> bands_plot = true
>
> begin kpoint_path
> G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
> x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000
> S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000
> Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000
> end kpoint_path
>
> mp_grid = 12 12 1
>
> begin kpoints
>    0.00000000  0.00000000  0.00000000
>   .
>   .
>   .
>    0.91666667  0.91666667  0.00000000
> End Kpoints
>
> I would greatly appreciate it if you kindly give me some hints.
>
> Best regards,
>
> --
> 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)
>
>
> _______________________________________________
> 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