[Wannier] Wannier Digest, Vol 81, Issue 4
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Sun Oct 19 12:32:51 CEST 2014
Dear Jonathan,
Thanks a lot for your reply.
Answering your last question: We are performing LDA + DMFT calculations
with SrVO3. Our results (quasiparticle mass) didn't match with some
previous results with 12*12*12 grid. After checking several things we found
that K-point sampling could be one of the issue and hence, we are trying
with this bigger mesh. [We do have results with higher K-mesh matching
exactly with the previous results (but the calculations are with WIEN2K and
Wannier90).]
We have compiled the pw2wannier90.f90 today morning with the suggested
changes (for .eig file) as well as some other changes related to the output
writing of .amn and .mmn files (they also have this type of problem). I
will inform once we get succeeded in running the files with 25*25*25 grid.
While reading the code we thought the below write statement may need to be
changed from 7i5 to 5i7. Sorry, if we are wrong.
Line 1257: IF (ionode) WRITE (iun_mmn,'(7i5)') ik, ikp,
(g_kpb(ipol,ik,ib), ipol=1,3)
Thanks a lot for your support,
Sincerely,
Sharma.
********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
On Sun, Oct 19, 2014 at 3:30 PM, <wannier-request at quantum-espresso.org>
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> Today's Topics:
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> 1. Param_read error (SRKC Sharma Yamijala)
> 2. Re: Param_read error (Jonathan Yates)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 18 Oct 2014 21:30:42 +0530
> From: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Subject: [Wannier] Param_read error
> Message-ID:
> <
> CAJkCsLnYV2TiOsXCDxyzNzAUBpbyS9TOuw-LZk5B001uEBRaCg at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Wannier90 member,
>
> I am working on SrVO3. I have successfully ran till pw2wannier.x file but
> while trying to run the wannier90.x executable I got the below error
> showing some mismatch in srvo3.eig. I couldn't find any wrong in my input
> files. I have carefully checked but I am not able to find the error.
>
> Please help me.
>
> Wannier90: Execution started on 18Oct2014 at 21:19:51
> Found a mismatch in srvo3.eig
> Wanted band : 1 found band : 110000
> Wanted kpoint: 10000 found kpoint: 6
>
> A common cause of this error is using the wrong
> number of bands. Check your input files.
> If your pseudopotentials have shallow core states remember
> to account for these electrons.
>
> Exiting.......
> param_read: mismatch in srvo3.eig
>
> I was not able attach the files as they are huge (40M), but I am giving the
> google drive link.
>
> Thanking you so much,
> Sincerely,
> Sharma.
> only_wannier
> <
> https://docs.google.com/folderview?id=0B7l7TJgy0hzhemNfc010UHZmT1k&usp=drive_web
> >
>
>
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
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> Message: 2
> Date: Sat, 18 Oct 2014 21:32:14 +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] Param_read error
> Message-ID: <6B3C731A-E0DB-45B0-A2B7-EBF2AD305B2B at materials.ox.ac.uk>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
> On 18 Oct 2014, at 17:00, SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> wrote:
>
> > Dear Wannier90 member,
> >
> > I am working on SrVO3. I have successfully ran till pw2wannier.x file
> but while trying to run the wannier90.x executable I got the below error
> showing some mismatch in srvo3.eig. I couldn't find any wrong in my input
> files. I have carefully checked but I am not able to find the error.
>
> First - thanks for providing the full files - it made it quick to diagnose
> the problem:
>
> The issue is the line in pw2wannier90
> IF (ionode) WRITE (iun_band,'(2i5,f18.12)') ibnd1, ikevc,
> et(ibnd,ik)*rytoev
>
> So we are writing the kpoint number into a 5 integer space. However, you
> have a really dense kpoint grid, and this takes all the width, resulting in
>
> 1 9999 6.836438301247
> 2 9999 8.370312708611
> 3 9999 8.380224441343
> 110000 6.719602639027
> 210000 8.377174476130
> 310000 8.381667816813
>
> i.e. the first two integers have merged. To avoid rerunning your
> calculation you can use an editor to insert an extra space. For future runs
> you can modify the fortran source of pw2wannier90.f90 to
> IF (ionode) WRITE (iun_band,'(i5,x,i5,f18.12)') ibnd1, ikevc,
> et(ibnd,ik)*rytoev
> or
> IF (ionode) WRITE (iun_band,'(i0,x,i0,f18.12)') ibnd1, ikevc,
> et(ibnd,ik)*rytoev
>
> Note that you will need to make the same changes to your amn file (and/or
> the appropriate formatting statement in pw2wannier90.f90)
>
> This is something we should fix. However, I am curious as to why you need
> to use a 25x25x25 grid. That is really very dense - usually you would
> sample the Brillouin Zone quite coarsely when forming the WF, and use
> wannier interpolation to sample much more finely.
>
> Jonathan
>
>
> --
> 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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> End of Wannier Digest, Vol 81, Issue 4
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