[Wannier] Problem with KPOINTS

Fri May 1 08:30:58 CEST 2015

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

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Giovanni Pizzi
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EPFL STI IMX THEOS
MXC 340 (Bâtiment 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

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Today's Topics:

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

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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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