From sangkookchoi at gmail.com  Tue Oct  7 19:31:41 2014
From: sangkookchoi at gmail.com (Sangkook Choi)
Date: Tue, 7 Oct 2014 13:31:41 -0400
Subject: [Wannier] [Sang] multiple calls of wannier_setup and wannier_run
Message-ID: <CAJ6koOWg-WVpS6KNQ2A48qZaO+3QBjFnoz0gasxSwWnx9VYnZg@mail.gmail.com>

Hi guys,

Recently, I have implemented a interface between wannier90(in library
mode) and our in-house dft code. I'm getting the following error for
the case of spin polarized calculation.

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
rspflapw_debug.ex  0000000002DF4859  Unknown               Unknown  Unknown
rspflapw_debug.ex  0000000002DF312E  Unknown               Unknown  Unknown
rspflapw_debug.ex  0000000002D971A2  Unknown               Unknown  Unknown
rspflapw_debug.ex  0000000002D4B493  Unknown               Unknown  Unknown
rspflapw_debug.ex  0000000002D5158B  Unknown               Unknown  Unknown
libpthread.so.0    00002B237C72F130  Unknown               Unknown  Unknown
rspflapw_debug.ex  00000000019138B2  w90_plot_mp_plot_         223  plot.F90
rspflapw_debug.ex  0000000001900EBE  w90_plot_mp_plot_          64  plot.F90

I called wannier_setup() and wannier_run() separatly for each spin channel.
When I call wannier_run for the second spin component, I'm getting errors
above.

Regards,

Sang
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From jonathan.yates at materials.ox.ac.uk  Wed Oct  8 13:05:04 2014
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Wed, 8 Oct 2014 11:05:04 +0000
Subject: [Wannier] [Sang] multiple calls of wannier_setup and wannier_run
In-Reply-To: <CAJ6koOWg-WVpS6KNQ2A48qZaO+3QBjFnoz0gasxSwWnx9VYnZg@mail.gmail.com>
References: <CAJ6koOWg-WVpS6KNQ2A48qZaO+3QBjFnoz0gasxSwWnx9VYnZg@mail.gmail.com>
Message-ID: <4D8889C1-7512-4D08-A7F4-4A9DBEBA3EAE@materials.ox.ac.uk>


On 7 Oct 2014, at 18:31, Sangkook Choi <sangkookchoi at gmail.com> wrote:

> Hi guys,
> 
> Recently, I have implemented a interface between wannier90(in library mode) and our in-house dft code. I'm getting the following error for the case of spin polarized calculation.
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> rspflapw_debug.ex  0000000002DF4859  Unknown               Unknown  Unknown
> rspflapw_debug.ex  0000000002DF312E  Unknown               Unknown  Unknown
> rspflapw_debug.ex  0000000002D971A2  Unknown               Unknown  Unknown
> rspflapw_debug.ex  0000000002D4B493  Unknown               Unknown  Unknown
> rspflapw_debug.ex  0000000002D5158B  Unknown               Unknown  Unknown
> libpthread.so.0    00002B237C72F130  Unknown               Unknown  Unknown
> rspflapw_debug.ex  00000000019138B2  w90_plot_mp_plot_         223  plot.F90
> rspflapw_debug.ex  0000000001900EBE  w90_plot_mp_plot_          64  plot.F90

Sang,

 I think I know what the problem is - we?ll continue the discussion off-list - as I?ll need you to try out a few different calculations.

Jonathan



-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



From sangkookchoi at gmail.com  Fri Oct 10 18:31:52 2014
From: sangkookchoi at gmail.com (Sangkook Choi)
Date: Fri, 10 Oct 2014 12:31:52 -0400
Subject: [Wannier] Projection of inital guess function and maximally
	localized wannier function
Message-ID: <CAJ6koOW00cnn9fRbdEVo9YXNHqWwBTZGugnc7nPQ49sY_+RuYw@mail.gmail.com>

Hi guys,

I would like to calculate two quantities: <g_{i}|W_j> and <psi_{nk}|W_j>,
where |g_{i}> is initial guess function, |w_j> is Maximally localized
wannier function, and |psi_{n,k}> is band eigenstates.
Can I calculate these quantities using U_matrix and U_matrix_opt from
wannier_run subroutines?

Thanks,
Sang.
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From sharmajncasr at gmail.com  Sat Oct 18 18:00:42 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Sat, 18 Oct 2014 21:30:42 +0530
Subject: [Wannier] Param_read error
Message-ID: <CAJkCsLnYV2TiOsXCDxyzNzAUBpbyS9TOuw-LZk5B001uEBRaCg@mail.gmail.com>

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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From jonathan.yates at materials.ox.ac.uk  Sat Oct 18 23:32:14 2014
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Sat, 18 Oct 2014 21:32:14 +0000
Subject: [Wannier] Param_read error
In-Reply-To: <CAJkCsLnYV2TiOsXCDxyzNzAUBpbyS9TOuw-LZk5B001uEBRaCg@mail.gmail.com>
References: <CAJkCsLnYV2TiOsXCDxyzNzAUBpbyS9TOuw-LZk5B001uEBRaCg@mail.gmail.com>
Message-ID: <6B3C731A-E0DB-45B0-A2B7-EBF2AD305B2B@materials.ox.ac.uk>


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/



From sharmajncasr at gmail.com  Sun Oct 19 12:32:51 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Sun, 19 Oct 2014 16:02:51 +0530
Subject: [Wannier] Wannier Digest, Vol 81, Issue 4
In-Reply-To: <mailman.1.1413712801.18193.wannier@quantum-espresso.org>
References: <mailman.1.1413712801.18193.wannier@quantum-espresso.org>
Message-ID: <CAJkCsLk8ejX5mebWDhyfG-Uh2OtdarwD7A5ok0sjM6aEF5pusQ@mail.gmail.com>

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>
wrote:

> Send Wannier mailing list submissions to
>         wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> or, via email, send a message with subject or body 'help' to
>         wannier-request at quantum-espresso.org
>
> You can reach the person managing the list at
>         wannier-owner at quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
>    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/
> *********************************************************
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.qe-forge.org/pipermail/wannier/attachments/20141018/99d41802/attachment-0001.html
> >
>
> ------------------------------
>
> 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/
>
>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
> ------------------------------
>
> End of Wannier Digest, Vol 81, Issue 4
> **************************************
>
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From sharmajncasr at gmail.com  Mon Oct 20 14:55:46 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Mon, 20 Oct 2014 18:25:46 +0530
Subject: [Wannier] Wannier Digest, Vol 81, Issue 4
In-Reply-To: <CAJkCsLk8ejX5mebWDhyfG-Uh2OtdarwD7A5ok0sjM6aEF5pusQ@mail.gmail.com>
References: <mailman.1.1413712801.18193.wannier@quantum-espresso.org>
 <CAJkCsLk8ejX5mebWDhyfG-Uh2OtdarwD7A5ok0sjM6aEF5pusQ@mail.gmail.com>
Message-ID: <CAJkCsLn=COLuFgZ7_1hXNLLbC0WnaDKq+YsBp=zpAyJ1U2ozLA@mail.gmail.com>

Dear Jonathan,

I am happy to inform that, with the changes we made, I got the correct
outputs and also we got correct quasi-particle weights (with 25*25*25
K-mesh).

Would it possible to tell me little more on how to do this interpolation
which you mentioned in your previous mail. For example, could you please
tell me how to get H(K), H(R) for 20*20*20 k-mesh or higher using
WANNIER90, if I have performed only 12*12*12 in NSCF calculation using
PWSCF.

It would be really helpful for me if you can suggest where to look in the
user-guide or some tutorial or an article.

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 4:02 PM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:

> 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>
> wrote:
>
>> Send Wannier mailing list submissions to
>>         wannier at quantum-espresso.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>>         http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>> or, via email, send a message with subject or body 'help' to
>>         wannier-request at quantum-espresso.org
>>
>> You can reach the person managing the list at
>>         wannier-owner at quantum-espresso.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Wannier digest..."
>>
>>
>> Today's Topics:
>>
>>    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/
>> *********************************************************
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: <
>> http://mailman.qe-forge.org/pipermail/wannier/attachments/20141018/99d41802/attachment-0001.html
>> >
>>
>> ------------------------------
>>
>> 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/
>>
>>
>>
>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
>> ------------------------------
>>
>> End of Wannier Digest, Vol 81, Issue 4
>> **************************************
>>
>
>
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From nicola.marzari at epfl.ch  Tue Oct 21 20:09:39 2014
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Tue, 21 Oct 2014 20:09:39 +0200
Subject: [Wannier] Fixed centers?
In-Reply-To: <4EBD32B6.3010003@cin2.es>
References: <4EBD32B6.3010003@cin2.es>
Message-ID: <5446A163.2040500@epfl.ch>

On 11/11/2011 15:35, Nicolas Lorente wrote:
> Hi,
>
> is there anyway of fixing the Wannier centers so they don't move during
> the minimization of the spread?
>
> This can be useful to identify symmetries or to assign some physical
> meaning to certain Wannier functions (we
> are interested in "defining" an impurity, and sometimes the Wannier
> functions move away from the impurity).
>
> Thanks,
>
> Nicol?s


Hi Nicolas,


the answer is just fixing them :-) . The modifications that one
needs to do to the functional are written here:
http://journals.aps.org/prb/pdf/10.1103/PhysRevB.90.165125

				nicola

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


From sharmajncasr at gmail.com  Thu Oct 23 08:04:21 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Thu, 23 Oct 2014 11:34:21 +0530
Subject: [Wannier] Job gets killed after writing *.amn file while using
	pw2wannier90.x
Message-ID: <CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ@mail.gmail.com>

Dear Wannier member,

This is the error, I am facing while running the calculation. I couldn't
find any error in my input. I guess, pw2wannier.x only should also execute
and give the *.eig file, but, in this case it is giving the error and
exiting. Kindly, help me. I have given all the input files, below, which I
have used. I am sorry, if I am doing a silly mistake.

*ERROR:*

 Wannier90: Execution started on 23Oct2014 at 00:11:10
 Exiting.......
 No baruo3.eig file found. Needed for interpolation

*Wannier input:*

hr_plot = T #Write the Hamiltonian in the WF basis
bands_plot = T #Plot interpolated band structure
num_wann = 5
num_bands = 5
num_iter = 100
exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
bands

begin kpoint_path
R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000  0.00000000
G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000  0.00000000
X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000  0.00000000
M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000  0.00000000
end kpoint_path

begin projections
Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
#O:l=1 #O:pz;px;py
end projections

begin unit_cell_cart
bohr
7.694366515 0.0 0.0
0.0 7.694366515 0.0
0.0 0.0 7.694366515
end unit_cell_cart

begin atoms_frac
 Ba                 0.00000000    0.00000000    0.00000000
 Ru                 0.50000000    0.50000000    0.50000000
 O                  0.00000000    0.50000000    0.50000000
 O                  0.50000000    0.00000000    0.50000000
 O                  0.50000000    0.50000000    0.00000000
end atoms_frac

mp_grid : 25 25 25

begin kpoints
.... (generated using kmesh.pl)
end kpoints

*PW2WANNIER input:*

&inputpp
   outdir = './tmp'
   prefix = 'baruo3_3c'
   seedname = 'baruo3'
   spin_component = 'none'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .flase.
   wan_mode = 'standalone'
/

*NSCF input:*

&CONTROL
                       title = 'baruo3_3c' ,
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp/' ,
                  pseudo_dir =
'/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
                      prefix = 'baruo3_3c' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 7.694366515 ,
                         nat = 5,
                        ntyp = 3,
                        nbnd = 25,
                     ecutwfc = 80 ,
                     ecutrho = 640,
                       nosym = .true.
                       noinv = .true.
                 occupations = 'smearing' ,
                     degauss = 0.01,
                    smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.3 ,
 /

ATOMIC_SPECIES
   Ba   137.3270 Ba.pbe-nsp-van.UPF
   Ru   101.0700 Ru.pbe-n-van.UPF
    O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS crystal
 Ba                 0.00000000    0.00000000    0.00000000
 Ru                 0.50000000    0.50000000    0.50000000
 O                  0.00000000    0.50000000    0.50000000
 O                  0.50000000    0.00000000    0.50000000
 O                  0.50000000    0.50000000    0.00000000

K_POINTS crystal
15625
(generated using kmesh.pl)


Thanking you 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/
*********************************************************
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From giovanni.pizzi at epfl.ch  Thu Oct 23 08:37:21 2014
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Thu, 23 Oct 2014 06:37:21 +0000
Subject: [Wannier] Job gets killed after writing *.amn file while
	using	pw2wannier90.x
In-Reply-To: <CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ@mail.gmail.com>
References: <CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ@mail.gmail.com>
Message-ID: <A5622D38-C897-4567-BF84-00726B0BC141@epfl.ch>

Dear Chaitanya Sharma,

Did pw2wannier finish correctly? Could you also post its output?
Also, a couple of comments:
-  you wrote "write_unk = .flase." instead of .false.
- you don't need to specify " wan_mode = 'standalone' " as it is the default
- 25x25x25 is a really dense mesh for the WF interpolation; do you really need such a dense mesh? Probably you can use a much coarser grid and then interpolate the results using the WF.

Best,
Giovanni Pizzi

--
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 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:

Dear Wannier member,

This is the error, I am facing while running the calculation. I couldn't find any error in my input. I guess, pw2wannier.x only should also execute and give the *.eig file, but, in this case it is giving the error and exiting. Kindly, help me. I have given all the input files, below, which I have used. I am sorry, if I am doing a silly mistake.

ERROR:

 Wannier90: Execution started on 23Oct2014 at 00:11:10
 Exiting.......
 No baruo3.eig file found. Needed for interpolation

Wannier input:

hr_plot = T #Write the Hamiltonian in the WF basis
bands_plot = T #Plot interpolated band structure
num_wann = 5
num_bands = 5
num_iter = 100
exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g bands

begin kpoint_path
R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000  0.00000000
G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000  0.00000000
X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000  0.00000000
M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000  0.00000000
end kpoint_path

begin projections
Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
#O:l=1 #O:pz;px;py
end projections

begin unit_cell_cart
bohr
7.694366515 0.0 0.0
0.0 7.694366515 0.0
0.0 0.0 7.694366515
end unit_cell_cart

begin atoms_frac
 Ba                 0.00000000    0.00000000    0.00000000
 Ru                 0.50000000    0.50000000    0.50000000
 O                  0.00000000    0.50000000    0.50000000
 O                  0.50000000    0.00000000    0.50000000
 O                  0.50000000    0.50000000    0.00000000
end atoms_frac

mp_grid : 25 25 25

begin kpoints
.... (generated using kmesh.pl<http://kmesh.pl/>)
end kpoints

PW2WANNIER input:

&inputpp
   outdir = './tmp'
   prefix = 'baruo3_3c'
   seedname = 'baruo3'
   spin_component = 'none'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .flase.
   wan_mode = 'standalone'
/

NSCF input:

&CONTROL
                       title = 'baruo3_3c' ,
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp/' ,
                  pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
                      prefix = 'baruo3_3c' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 7.694366515 ,
                         nat = 5,
                        ntyp = 3,
                        nbnd = 25,
                     ecutwfc = 80 ,
                     ecutrho = 640,
                       nosym = .true.
                       noinv = .true.
                 occupations = 'smearing' ,
                     degauss = 0.01,
                    smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.3 ,
 /

ATOMIC_SPECIES
   Ba   137.3270 Ba.pbe-nsp-van.UPF
   Ru   101.0700 Ru.pbe-n-van.UPF
    O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS crystal
 Ba                 0.00000000    0.00000000    0.00000000
 Ru                 0.50000000    0.50000000    0.50000000
 O                  0.00000000    0.50000000    0.50000000
 O                  0.50000000    0.00000000    0.50000000
 O                  0.50000000    0.50000000    0.00000000

K_POINTS crystal
15625
(generated using kmesh.pl<http://kmesh.pl/>)


Thanking you 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/
*********************************************************
_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From sharmajncasr at gmail.com  Thu Oct 23 08:46:15 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Thu, 23 Oct 2014 12:16:15 +0530
Subject: [Wannier] Wannier Digest, Vol 81, Issue 8
In-Reply-To: <mailman.24.1414046254.2339.wannier@quantum-espresso.org>
References: <mailman.24.1414046254.2339.wannier@quantum-espresso.org>
Message-ID: <CAJkCsLmmZeaq+Z52M=QtCe0g9DdDkRi5f6JNG2t5tu_JJ1Jd-g@mail.gmail.com>

Dear Giovanni,

Thanks for your comments.

I really don't know how to use the intrapolation option in wannier 90.

I need to give the H(k) and H(R) in wannier basis to my friend, who will
use this information in his DMFT calculation. With 12*12*12 grid he
couldn't reproduce the results (quasiparticle mass) for SrVO3 and he was
able to reproduce them with 25*25*25 grid. Hence, I am using this dense
grid. If you can let me know how to extrapolate it will be really helpful
to me.

I have attached the output files.

THanking you 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 Thu, Oct 23, 2014 at 12:07 PM, <wannier-request at quantum-espresso.org>
wrote:

> Send Wannier mailing list submissions to
>         wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
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> or, via email, send a message with subject or body 'help' to
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>
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
>    1. Job gets killed after writing *.amn file while using
>       pw2wannier90.x (SRKC Sharma Yamijala)
>    2. Re: Job gets killed after writing *.amn file while        using
>       pw2wannier90.x (Giovanni Pizzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 23 Oct 2014 11:34:21 +0530
> From: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Subject: [Wannier] Job gets killed after writing *.amn file while
>         using   pw2wannier90.x
> Message-ID:
>         <
> CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Wannier member,
>
> This is the error, I am facing while running the calculation. I couldn't
> find any error in my input. I guess, pw2wannier.x only should also execute
> and give the *.eig file, but, in this case it is giving the error and
> exiting. Kindly, help me. I have given all the input files, below, which I
> have used. I am sorry, if I am doing a silly mistake.
>
> *ERROR:*
>
>  Wannier90: Execution started on 23Oct2014 at 00:11:10
>  Exiting.......
>  No baruo3.eig file found. Needed for interpolation
>
> *Wannier input:*
>
> hr_plot = T #Write the Hamiltonian in the WF basis
> bands_plot = T #Plot interpolated band structure
> num_wann = 5
> num_bands = 5
> num_iter = 100
> exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
> bands
>
> begin kpoint_path
> R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000
> 0.00000000
> G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000
> 0.00000000
> X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000
> 0.00000000
> M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000
> 0.00000000
> end kpoint_path
>
> begin projections
> Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
> #O:l=1 #O:pz;px;py
> end projections
>
> begin unit_cell_cart
> bohr
> 7.694366515 0.0 0.0
> 0.0 7.694366515 0.0
> 0.0 0.0 7.694366515
> end unit_cell_cart
>
> begin atoms_frac
>  Ba                 0.00000000    0.00000000    0.00000000
>  Ru                 0.50000000    0.50000000    0.50000000
>  O                  0.00000000    0.50000000    0.50000000
>  O                  0.50000000    0.00000000    0.50000000
>  O                  0.50000000    0.50000000    0.00000000
> end atoms_frac
>
> mp_grid : 25 25 25
>
> begin kpoints
> .... (generated using kmesh.pl)
> end kpoints
>
> *PW2WANNIER input:*
>
> &inputpp
>    outdir = './tmp'
>    prefix = 'baruo3_3c'
>    seedname = 'baruo3'
>    spin_component = 'none'
>    write_mmn = .true.
>    write_amn = .true.
>    write_unk = .flase.
>    wan_mode = 'standalone'
> /
>
> *NSCF input:*
>
> &CONTROL
>                        title = 'baruo3_3c' ,
>                  calculation = 'nscf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './tmp/' ,
>                   pseudo_dir =
> '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
>                       prefix = 'baruo3_3c' ,
>                    verbosity = 'high' ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 7.694366515 ,
>                          nat = 5,
>                         ntyp = 3,
>                         nbnd = 25,
>                      ecutwfc = 80 ,
>                      ecutrho = 640,
>                        nosym = .true.
>                        noinv = .true.
>                  occupations = 'smearing' ,
>                      degauss = 0.01,
>                     smearing = 'marzari-vanderbilt' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 150,
>                     conv_thr = 1.D-6 ,
>                  mixing_beta = 0.3 ,
>  /
>
> ATOMIC_SPECIES
>    Ba   137.3270 Ba.pbe-nsp-van.UPF
>    Ru   101.0700 Ru.pbe-n-van.UPF
>     O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS crystal
>  Ba                 0.00000000    0.00000000    0.00000000
>  Ru                 0.50000000    0.50000000    0.50000000
>  O                  0.00000000    0.50000000    0.50000000
>  O                  0.50000000    0.00000000    0.50000000
>  O                  0.50000000    0.50000000    0.00000000
>
> K_POINTS crystal
> 15625
> (generated using kmesh.pl)
>
>
> Thanking you 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/
> *********************************************************
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.qe-forge.org/pipermail/wannier/attachments/20141023/1dcf8e88/attachment-0001.html
> >
>
> ------------------------------
>
> Message: 2
> Date: Thu, 23 Oct 2014 06:37:21 +0000
> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch>
> To: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> Cc: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Subject: Re: [Wannier] Job gets killed after writing *.amn file while
>         using   pw2wannier90.x
> Message-ID: <A5622D38-C897-4567-BF84-00726B0BC141 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Chaitanya Sharma,
>
> Did pw2wannier finish correctly? Could you also post its output?
> Also, a couple of comments:
> -  you wrote "write_unk = .flase." instead of .false.
> - you don't need to specify " wan_mode = 'standalone' " as it is the
> default
> - 25x25x25 is a really dense mesh for the WF interpolation; do you really
> need such a dense mesh? Probably you can use a much coarser grid and then
> interpolate the results using the WF.
>
> Best,
> Giovanni Pizzi
>
> --
> 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 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:
>
> Dear Wannier member,
>
> This is the error, I am facing while running the calculation. I couldn't
> find any error in my input. I guess, pw2wannier.x only should also execute
> and give the *.eig file, but, in this case it is giving the error and
> exiting. Kindly, help me. I have given all the input files, below, which I
> have used. I am sorry, if I am doing a silly mistake.
>
> ERROR:
>
>  Wannier90: Execution started on 23Oct2014 at 00:11:10
>  Exiting.......
>  No baruo3.eig file found. Needed for interpolation
>
> Wannier input:
>
> hr_plot = T #Write the Hamiltonian in the WF basis
> bands_plot = T #Plot interpolated band structure
> num_wann = 5
> num_bands = 5
> num_iter = 100
> exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
> bands
>
> begin kpoint_path
> R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000
> 0.00000000
> G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000
> 0.00000000
> X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000
> 0.00000000
> M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000
> 0.00000000
> end kpoint_path
>
> begin projections
> Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
> #O:l=1 #O:pz;px;py
> end projections
>
> begin unit_cell_cart
> bohr
> 7.694366515 0.0 0.0
> 0.0 7.694366515 0.0
> 0.0 0.0 7.694366515
> end unit_cell_cart
>
> begin atoms_frac
>  Ba                 0.00000000    0.00000000    0.00000000
>  Ru                 0.50000000    0.50000000    0.50000000
>  O                  0.00000000    0.50000000    0.50000000
>  O                  0.50000000    0.00000000    0.50000000
>  O                  0.50000000    0.50000000    0.00000000
> end atoms_frac
>
> mp_grid : 25 25 25
>
> begin kpoints
> .... (generated using kmesh.pl<http://kmesh.pl/>)
> end kpoints
>
> PW2WANNIER input:
>
> &inputpp
>    outdir = './tmp'
>    prefix = 'baruo3_3c'
>    seedname = 'baruo3'
>    spin_component = 'none'
>    write_mmn = .true.
>    write_amn = .true.
>    write_unk = .flase.
>    wan_mode = 'standalone'
> /
>
> NSCF input:
>
> &CONTROL
>                        title = 'baruo3_3c' ,
>                  calculation = 'nscf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './tmp/' ,
>                   pseudo_dir =
> '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
>                       prefix = 'baruo3_3c' ,
>                    verbosity = 'high' ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 7.694366515 ,
>                          nat = 5,
>                         ntyp = 3,
>                         nbnd = 25,
>                      ecutwfc = 80 ,
>                      ecutrho = 640,
>                        nosym = .true.
>                        noinv = .true.
>                  occupations = 'smearing' ,
>                      degauss = 0.01,
>                     smearing = 'marzari-vanderbilt' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 150,
>                     conv_thr = 1.D-6 ,
>                  mixing_beta = 0.3 ,
>  /
>
> ATOMIC_SPECIES
>    Ba   137.3270 Ba.pbe-nsp-van.UPF
>    Ru   101.0700 Ru.pbe-n-van.UPF
>     O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS crystal
>  Ba                 0.00000000    0.00000000    0.00000000
>  Ru                 0.50000000    0.50000000    0.50000000
>  O                  0.00000000    0.50000000    0.50000000
>  O                  0.50000000    0.00000000    0.50000000
>  O                  0.50000000    0.50000000    0.00000000
>
> K_POINTS crystal
> 15625
> (generated using kmesh.pl<http://kmesh.pl/>)
>
>
> Thanking you 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/
> *********************************************************
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
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>
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> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
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> **************************************
>
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From giovanni.pizzi at epfl.ch  Thu Oct 23 12:24:08 2014
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Thu, 23 Oct 2014 12:24:08 +0200
Subject: [Wannier] Wannier Digest, Vol 81, Issue 8
In-Reply-To: <CAJkCsLmmZeaq+Z52M=QtCe0g9DdDkRi5f6JNG2t5tu_JJ1Jd-g@mail.gmail.com>
References: <mailman.24.1414046254.2339.wannier@quantum-espresso.org>
 <CAJkCsLmmZeaq+Z52M=QtCe0g9DdDkRi5f6JNG2t5tu_JJ1Jd-g@mail.gmail.com>
Message-ID: <5448D748.9060807@epfl.ch>

Indeed, the pw2wannier run stopped before reaching the end of the 
calculation (it probably did not even calculate the .mmn matrices). 
There are no messages in the output file, do you know why it stopped? 
Check the standard output/error of your scheduler, one simple cause is 
that maybe the code needed to run longer than the walltime.

Giovanni


On 10/23/2014 08:46 AM, SRKC Sharma Yamijala wrote:
> Dear Giovanni,
>
> Thanks for your comments.
>
> I really don't know how to use the intrapolation option in wannier 90.
>
> I need to give the H(k) and H(R) in wannier basis to my friend, who 
> will use this information in his DMFT calculation. With 12*12*12 grid 
> he couldn't reproduce the results (quasiparticle mass) for SrVO3 and 
> he was able to reproduce them with 25*25*25 grid. Hence, I am using 
> this dense grid. If you can let me know how to extrapolate it will be 
> really helpful to me.
>
> I have attached the output files.
>
> THanking you 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 Thu, Oct 23, 2014 at 12:07 PM, 
> <wannier-request at quantum-espresso.org 
> <mailto:wannier-request at quantum-espresso.org>> wrote:
>
>     Send Wannier mailing list submissions to
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>
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>     or, via email, send a message with subject or body 'help' to
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>     than "Re: Contents of Wannier digest..."
>
>
>     Today's Topics:
>
>        1. Job gets killed after writing *.amn file while using
>           pw2wannier90.x (SRKC Sharma Yamijala)
>        2. Re: Job gets killed after writing *.amn file while     using
>           pw2wannier90.x (Giovanni Pizzi)
>
>
>     ----------------------------------------------------------------------
>
>     Message: 1
>     Date: Thu, 23 Oct 2014 11:34:21 +0530
>     From: SRKC Sharma Yamijala <sharmajncasr at gmail.com
>     <mailto:sharmajncasr at gmail.com>>
>     To: "<wannier at quantum-espresso.org
>     <mailto:wannier at quantum-espresso.org>>"
>     <wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>>
>     Subject: [Wannier] Job gets killed after writing *.amn file while
>             using   pw2wannier90.x
>     Message-ID:
>            
>     <CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ at mail.gmail.com <mailto:CAJkCsLk%2Bg03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL%2BKFQ at mail.gmail.com>>
>     Content-Type: text/plain; charset="iso-8859-1"
>
>     Dear Wannier member,
>
>     This is the error, I am facing while running the calculation. I
>     couldn't
>     find any error in my input. I guess, pw2wannier.x only should also
>     execute
>     and give the *.eig file, but, in this case it is giving the error and
>     exiting. Kindly, help me. I have given all the input files, below,
>     which I
>     have used. I am sorry, if I am doing a silly mistake.
>
>     *ERROR:*
>
>      Wannier90: Execution started on 23Oct2014 at 00:11:10
>      Exiting.......
>      No baruo3.eig file found. Needed for interpolation
>
>     *Wannier input:*
>
>     hr_plot = T #Write the Hamiltonian in the WF basis
>     bands_plot = T #Plot interpolated band structure
>     num_wann = 5
>     num_bands = 5
>     num_iter = 100
>     exclude_bands : 1-15, 21-25 !here we exclude all bands except the
>     V t2g
>     bands
>
>     begin kpoint_path
>     R  0.50000000  0.50000000  0.50000000  G  0.00000000 0.00000000 
>     0.00000000
>     G  0.00000000  0.00000000  0.00000000  X  0.50000000 0.00000000 
>     0.00000000
>     X  0.50000000  0.00000000  0.00000000  M  0.50000000 0.50000000 
>     0.00000000
>     M  0.50000000  0.50000000  0.00000000  G  0.00000000 0.00000000 
>     0.00000000
>     end kpoint_path
>
>     begin projections
>     Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
>     #O:l=1 #O:pz;px;py
>     end projections
>
>     begin unit_cell_cart
>     bohr
>     7.694366515 0.0 0.0
>     0.0 7.694366515 0.0
>     0.0 0.0 7.694366515
>     end unit_cell_cart
>
>     begin atoms_frac
>      Ba                 0.00000000    0.00000000    0.00000000
>      Ru                 0.50000000    0.50000000    0.50000000
>      O                  0.00000000    0.50000000    0.50000000
>      O                  0.50000000    0.00000000    0.50000000
>      O                  0.50000000    0.50000000    0.00000000
>     end atoms_frac
>
>     mp_grid : 25 25 25
>
>     begin kpoints
>     .... (generated using kmesh.pl <http://kmesh.pl>)
>     end kpoints
>
>     *PW2WANNIER input:*
>
>     &inputpp
>        outdir = './tmp'
>        prefix = 'baruo3_3c'
>        seedname = 'baruo3'
>        spin_component = 'none'
>        write_mmn = .true.
>        write_amn = .true.
>        write_unk = .flase.
>        wan_mode = 'standalone'
>     /
>
>     *NSCF input:*
>
>     &CONTROL
>                            title = 'baruo3_3c' ,
>                      calculation = 'nscf' ,
>                     restart_mode = 'from_scratch' ,
>                           outdir = './tmp/' ,
>                       pseudo_dir =
>     '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
>                           prefix = 'baruo3_3c' ,
>                        verbosity = 'high' ,
>      /
>      &SYSTEM
>                            ibrav = 1,
>                        celldm(1) = 7.694366515 ,
>                              nat = 5,
>                             ntyp = 3,
>                             nbnd = 25,
>                          ecutwfc = 80 ,
>                          ecutrho = 640,
>                            nosym = .true.
>                            noinv = .true.
>                      occupations = 'smearing' ,
>                          degauss = 0.01,
>                         smearing = 'marzari-vanderbilt' ,
>      /
>      &ELECTRONS
>                 electron_maxstep = 150,
>                         conv_thr = 1.D-6 ,
>                      mixing_beta = 0.3 ,
>      /
>
>     ATOMIC_SPECIES
>        Ba   137.3270 Ba.pbe-nsp-van.UPF
>        Ru   101.0700 Ru.pbe-n-van.UPF
>         O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>
>     ATOMIC_POSITIONS crystal
>      Ba                 0.00000000    0.00000000    0.00000000
>      Ru                 0.50000000    0.50000000    0.50000000
>      O                  0.00000000    0.50000000    0.50000000
>      O                  0.50000000    0.00000000    0.50000000
>      O                  0.50000000    0.50000000    0.00000000
>
>     K_POINTS crystal
>     15625
>     (generated using kmesh.pl <http://kmesh.pl>)
>
>
>     Thanking you 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/
>     *********************************************************
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://mailman.qe-forge.org/pipermail/wannier/attachments/20141023/1dcf8e88/attachment-0001.html>
>
>     ------------------------------
>
>     Message: 2
>     Date: Thu, 23 Oct 2014 06:37:21 +0000
>     From: Giovanni Pizzi <giovanni.pizzi at epfl.ch
>     <mailto:giovanni.pizzi at epfl.ch>>
>     To: SRKC Sharma Yamijala <sharmajncasr at gmail.com
>     <mailto:sharmajncasr at gmail.com>>
>     Cc: "<wannier at quantum-espresso.org
>     <mailto:wannier at quantum-espresso.org>>"
>     <wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>>
>     Subject: Re: [Wannier] Job gets killed after writing *.amn file while
>             using   pw2wannier90.x
>     Message-ID: <A5622D38-C897-4567-BF84-00726B0BC141 at epfl.ch
>     <mailto:A5622D38-C897-4567-BF84-00726B0BC141 at epfl.ch>>
>     Content-Type: text/plain; charset="iso-8859-1"
>
>     Dear Chaitanya Sharma,
>
>     Did pw2wannier finish correctly? Could you also post its output?
>     Also, a couple of comments:
>     -  you wrote "write_unk = .flase." instead of .false.
>     - you don't need to specify " wan_mode = 'standalone' " as it is
>     the default
>     - 25x25x25 is a really dense mesh for the WF interpolation; do you
>     really need such a dense mesh? Probably you can use a much coarser
>     grid and then interpolate the results using the WF.
>
>     Best,
>     Giovanni Pizzi
>
>     --
>     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 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:
>
>     Dear Wannier member,
>
>     This is the error, I am facing while running the calculation. I
>     couldn't find any error in my input. I guess, pw2wannier.x only
>     should also execute and give the *.eig file, but, in this case it
>     is giving the error and exiting. Kindly, help me. I have given all
>     the input files, below, which I have used. I am sorry, if I am
>     doing a silly mistake.
>
>     ERROR:
>
>      Wannier90: Execution started on 23Oct2014 at 00:11:10
>      Exiting.......
>      No baruo3.eig file found. Needed for interpolation
>
>     Wannier input:
>
>     hr_plot = T #Write the Hamiltonian in the WF basis
>     bands_plot = T #Plot interpolated band structure
>     num_wann = 5
>     num_bands = 5
>     num_iter = 100
>     exclude_bands : 1-15, 21-25 !here we exclude all bands except the
>     V t2g bands
>
>     begin kpoint_path
>     R  0.50000000  0.50000000  0.50000000  G  0.00000000 0.00000000 
>     0.00000000
>     G  0.00000000  0.00000000  0.00000000  X  0.50000000 0.00000000 
>     0.00000000
>     X  0.50000000  0.00000000  0.00000000  M  0.50000000 0.50000000 
>     0.00000000
>     M  0.50000000  0.50000000  0.00000000  G  0.00000000 0.00000000 
>     0.00000000
>     end kpoint_path
>
>     begin projections
>     Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
>     #O:l=1 #O:pz;px;py
>     end projections
>
>     begin unit_cell_cart
>     bohr
>     7.694366515 0.0 0.0
>     0.0 7.694366515 0.0
>     0.0 0.0 7.694366515
>     end unit_cell_cart
>
>     begin atoms_frac
>      Ba                 0.00000000    0.00000000    0.00000000
>      Ru                 0.50000000    0.50000000    0.50000000
>      O                  0.00000000    0.50000000    0.50000000
>      O                  0.50000000    0.00000000    0.50000000
>      O                  0.50000000    0.50000000    0.00000000
>     end atoms_frac
>
>     mp_grid : 25 25 25
>
>     begin kpoints
>     .... (generated using kmesh.pl <http://kmesh.pl><http://kmesh.pl/>)
>     end kpoints
>
>     PW2WANNIER input:
>
>     &inputpp
>        outdir = './tmp'
>        prefix = 'baruo3_3c'
>        seedname = 'baruo3'
>        spin_component = 'none'
>        write_mmn = .true.
>        write_amn = .true.
>        write_unk = .flase.
>        wan_mode = 'standalone'
>     /
>
>     NSCF input:
>
>     &CONTROL
>                            title = 'baruo3_3c' ,
>                      calculation = 'nscf' ,
>                     restart_mode = 'from_scratch' ,
>                           outdir = './tmp/' ,
>                       pseudo_dir =
>     '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
>                           prefix = 'baruo3_3c' ,
>                        verbosity = 'high' ,
>      /
>      &SYSTEM
>                            ibrav = 1,
>                        celldm(1) = 7.694366515 ,
>                              nat = 5,
>                             ntyp = 3,
>                             nbnd = 25,
>                          ecutwfc = 80 ,
>                          ecutrho = 640,
>                            nosym = .true.
>                            noinv = .true.
>                      occupations = 'smearing' ,
>                          degauss = 0.01,
>                         smearing = 'marzari-vanderbilt' ,
>      /
>      &ELECTRONS
>                 electron_maxstep = 150,
>                         conv_thr = 1.D-6 ,
>                      mixing_beta = 0.3 ,
>      /
>
>     ATOMIC_SPECIES
>        Ba   137.3270 Ba.pbe-nsp-van.UPF
>        Ru   101.0700 Ru.pbe-n-van.UPF
>         O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>
>     ATOMIC_POSITIONS crystal
>      Ba                 0.00000000    0.00000000    0.00000000
>      Ru                 0.50000000    0.50000000    0.50000000
>      O                  0.00000000    0.50000000    0.50000000
>      O                  0.50000000    0.00000000    0.50000000
>      O                  0.50000000    0.50000000    0.00000000
>
>     K_POINTS crystal
>     15625
>     (generated using kmesh.pl <http://kmesh.pl><http://kmesh.pl/>)
>
>
>     Thanking you 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/
>     *********************************************************
>     _______________________________________________
>     Wannier mailing list
>     Wannier at quantum-espresso.org
>     <mailto:Wannier at quantum-espresso.org><mailto:Wannier at quantum-espresso.org
>     <mailto:Wannier at quantum-espresso.org>>
>     http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>     -------------- next part --------------
>     An HTML attachment was scrubbed...
>     URL:
>     <http://mailman.qe-forge.org/pipermail/wannier/attachments/20141023/54d78f42/attachment.html>
>
>     ------------------------------
>
>     Subject: Digest Footer
>
>     _______________________________________________
>     Wannier mailing list
>     Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
>     http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>     ------------------------------
>
>     End of Wannier Digest, Vol 81, Issue 8
>     **************************************
>
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


-- 
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

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From sharmajncasr at gmail.com  Sat Oct 25 06:56:32 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Sat, 25 Oct 2014 10:26:32 +0530
Subject: [Wannier] Job gets killed after writing *.amn file while using
	pw2wannier90.x
Message-ID: <CAJkCsL=hgAbdZbzcoXGQh-5er7zF2BEm1m+mWWvSW935tqjqxQ@mail.gmail.com>

Hi,

I have checked and found that the error is not related to wall time. Its
occurring only when the number of k-points are more than 10000 [I got the
results with 20 * 20 * 20 k-mesh but not with 25*25*25, and hence, I
thought it should be related to number of k-points].

If possible, please let me know how can I interpolate larger k-mesh for
getting H(R) and H(K) [as mentioned in earlier mails, I need it for DMFT
study].

Thanks,
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 Thu, Oct 23, 2014 at 12:07 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch>
wrote:

>  Dear Chaitanya Sharma,
>
>  Did pw2wannier finish correctly? Could you also post its output?
> Also, a couple of comments:
> -  you wrote "write_unk = .flase." instead of .false.
> - you don't need to specify " wan_mode = 'standalone' " as it is the
> default
> - 25x25x25 is a really dense mesh for the WF interpolation; do you really
> need such a dense mesh? Probably you can use a much coarser grid and then
> interpolate the results using the WF.
>
>  Best,
> Giovanni Pizzi
>
>  --
> 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 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:
>
>  Dear Wannier member,
>
>  This is the error, I am facing while running the calculation. I couldn't
> find any error in my input. I guess, pw2wannier.x only should also execute
> and give the *.eig file, but, in this case it is giving the error and
> exiting. Kindly, help me. I have given all the input files, below, which I
> have used. I am sorry, if I am doing a silly mistake.
>
>  *ERROR:*
>
>    Wannier90: Execution started on 23Oct2014 at 00:11:10
>  Exiting.......
>  No baruo3.eig file found. Needed for interpolation
>
>  *Wannier input:*
>
>  hr_plot = T #Write the Hamiltonian in the WF basis
> bands_plot = T #Plot interpolated band structure
> num_wann = 5
> num_bands = 5
> num_iter = 100
> exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
> bands
>
>  begin kpoint_path
> R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000
>  0.00000000
> G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000
>  0.00000000
> X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000
>  0.00000000
> M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000
>  0.00000000
> end kpoint_path
>
>  begin projections
> Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
> #O:l=1 #O:pz;px;py
> end projections
>
>  begin unit_cell_cart
> bohr
> 7.694366515 0.0 0.0
> 0.0 7.694366515 0.0
> 0.0 0.0 7.694366515
> end unit_cell_cart
>
>  begin atoms_frac
>  Ba                 0.00000000    0.00000000    0.00000000
>  Ru                 0.50000000    0.50000000    0.50000000
>  O                  0.00000000    0.50000000    0.50000000
>  O                  0.50000000    0.00000000    0.50000000
>  O                  0.50000000    0.50000000    0.00000000
> end atoms_frac
>
>  mp_grid : 25 25 25
>
>  begin kpoints
> .... (generated using kmesh.pl)
> end kpoints
>
>  *PW2WANNIER input:*
>
>  &inputpp
>    outdir = './tmp'
>    prefix = 'baruo3_3c'
>    seedname = 'baruo3'
>    spin_component = 'none'
>    write_mmn = .true.
>    write_amn = .true.
>    write_unk = .flase.
>    wan_mode = 'standalone'
> /
>
>  *NSCF input:*
>
>  &CONTROL
>                        title = 'baruo3_3c' ,
>                  calculation = 'nscf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './tmp/' ,
>                   pseudo_dir =
> '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
>                       prefix = 'baruo3_3c' ,
>                    verbosity = 'high' ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 7.694366515 ,
>                          nat = 5,
>                         ntyp = 3,
>                         nbnd = 25,
>                      ecutwfc = 80 ,
>                      ecutrho = 640,
>                        nosym = .true.
>                        noinv = .true.
>                  occupations = 'smearing' ,
>                      degauss = 0.01,
>                     smearing = 'marzari-vanderbilt' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 150,
>                     conv_thr = 1.D-6 ,
>                  mixing_beta = 0.3 ,
>  /
>
>  ATOMIC_SPECIES
>    Ba   137.3270 Ba.pbe-nsp-van.UPF
>    Ru   101.0700 Ru.pbe-n-van.UPF
>     O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>
>  ATOMIC_POSITIONS crystal
>  Ba                 0.00000000    0.00000000    0.00000000
>  Ru                 0.50000000    0.50000000    0.50000000
>  O                  0.00000000    0.50000000    0.50000000
>  O                  0.50000000    0.00000000    0.50000000
>  O                  0.50000000    0.50000000    0.00000000
>
>  K_POINTS crystal
> 15625
>  (generated using kmesh.pl)
>
>
>  Thanking you 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/
> *********************************************************
>   _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
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From sharmajncasr at gmail.com  Sat Oct 25 07:03:08 2014
From: sharmajncasr at gmail.com (SRKC Sharma Yamijala)
Date: Sat, 25 Oct 2014 10:33:08 +0530
Subject: [Wannier] Job gets killed after writing *.amn file while using
	pw2wannier90.x
In-Reply-To: <CAJkCsL=hgAbdZbzcoXGQh-5er7zF2BEm1m+mWWvSW935tqjqxQ@mail.gmail.com>
References: <CAJkCsL=hgAbdZbzcoXGQh-5er7zF2BEm1m+mWWvSW935tqjqxQ@mail.gmail.com>
Message-ID: <CAJkCsLnYpSdS8n6cCqNKoan0WO0oKhwr1ae9yF-aZPwdxE9_JQ@mail.gmail.com>

Hi,

> Indeed, the pw2wannier run stopped before reaching the end of the
> calculation (it probably did not even calculate the .mmn matrices).
> There are no messages in the output file, do you know why it stopped?

Yeah! That is true and I was worrying for the same. Indeed there are no
error messages other than saying that there is no *.EIG file.

> Check the standard output/error of your scheduler, one simple cause is
> that maybe the code needed to run longer than the walltime.

No. Each job is generally completing in less than 8 hours (5 hrs for
20*20*20 on 8 processors) and we can run till 3 days on our local clusters.

So, actually there are no clues. But, I guess it could be because of no.of
k-points.

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 Sat, Oct 25, 2014 at 10:26 AM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:

> Hi,
>
> I have checked and found that the error is not related to wall time. Its
> occurring only when the number of k-points are more than 10000 [I got the
> results with 20 * 20 * 20 k-mesh but not with 25*25*25, and hence, I
> thought it should be related to number of k-points].
>
> If possible, please let me know how can I interpolate larger k-mesh for
> getting H(R) and H(K) [as mentioned in earlier mails, I need it for DMFT
> study].
>
> Thanks,
> 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 Thu, Oct 23, 2014 at 12:07 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch>
> wrote:
>
>>  Dear Chaitanya Sharma,
>>
>>  Did pw2wannier finish correctly? Could you also post its output?
>> Also, a couple of comments:
>> -  you wrote "write_unk = .flase." instead of .false.
>> - you don't need to specify " wan_mode = 'standalone' " as it is the
>> default
>> - 25x25x25 is a really dense mesh for the WF interpolation; do you really
>> need such a dense mesh? Probably you can use a much coarser grid and then
>> interpolate the results using the WF.
>>
>>  Best,
>> Giovanni Pizzi
>>
>>  --
>> 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 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:
>>
>>  Dear Wannier member,
>>
>>  This is the error, I am facing while running the calculation. I
>> couldn't find any error in my input. I guess, pw2wannier.x only should also
>> execute and give the *.eig file, but, in this case it is giving the error
>> and exiting. Kindly, help me. I have given all the input files, below,
>> which I have used. I am sorry, if I am doing a silly mistake.
>>
>>  *ERROR:*
>>
>>    Wannier90: Execution started on 23Oct2014 at 00:11:10
>>  Exiting.......
>>  No baruo3.eig file found. Needed for interpolation
>>
>>  *Wannier input:*
>>
>>  hr_plot = T #Write the Hamiltonian in the WF basis
>> bands_plot = T #Plot interpolated band structure
>> num_wann = 5
>> num_bands = 5
>> num_iter = 100
>> exclude_bands : 1-15, 21-25 !here we exclude all bands except the V t2g
>> bands
>>
>>  begin kpoint_path
>> R  0.50000000  0.50000000  0.50000000  G  0.00000000  0.00000000
>>  0.00000000
>> G  0.00000000  0.00000000  0.00000000  X  0.50000000  0.00000000
>>  0.00000000
>> X  0.50000000  0.00000000  0.00000000  M  0.50000000  0.50000000
>>  0.00000000
>> M  0.50000000  0.50000000  0.00000000  G  0.00000000  0.00000000
>>  0.00000000
>> end kpoint_path
>>
>>  begin projections
>> Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2
>> #O:l=1 #O:pz;px;py
>> end projections
>>
>>  begin unit_cell_cart
>> bohr
>> 7.694366515 0.0 0.0
>> 0.0 7.694366515 0.0
>> 0.0 0.0 7.694366515
>> end unit_cell_cart
>>
>>  begin atoms_frac
>>  Ba                 0.00000000    0.00000000    0.00000000
>>  Ru                 0.50000000    0.50000000    0.50000000
>>  O                  0.00000000    0.50000000    0.50000000
>>  O                  0.50000000    0.00000000    0.50000000
>>  O                  0.50000000    0.50000000    0.00000000
>> end atoms_frac
>>
>>  mp_grid : 25 25 25
>>
>>  begin kpoints
>> .... (generated using kmesh.pl)
>> end kpoints
>>
>>  *PW2WANNIER input:*
>>
>>  &inputpp
>>    outdir = './tmp'
>>    prefix = 'baruo3_3c'
>>    seedname = 'baruo3'
>>    spin_component = 'none'
>>    write_mmn = .true.
>>    write_amn = .true.
>>    write_unk = .flase.
>>    wan_mode = 'standalone'
>> /
>>
>>  *NSCF input:*
>>
>>  &CONTROL
>>                        title = 'baruo3_3c' ,
>>                  calculation = 'nscf' ,
>>                 restart_mode = 'from_scratch' ,
>>                       outdir = './tmp/' ,
>>                   pseudo_dir =
>> '/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',
>>                       prefix = 'baruo3_3c' ,
>>                    verbosity = 'high' ,
>>  /
>>  &SYSTEM
>>                        ibrav = 1,
>>                    celldm(1) = 7.694366515 ,
>>                          nat = 5,
>>                         ntyp = 3,
>>                         nbnd = 25,
>>                      ecutwfc = 80 ,
>>                      ecutrho = 640,
>>                        nosym = .true.
>>                        noinv = .true.
>>                  occupations = 'smearing' ,
>>                      degauss = 0.01,
>>                     smearing = 'marzari-vanderbilt' ,
>>  /
>>  &ELECTRONS
>>             electron_maxstep = 150,
>>                     conv_thr = 1.D-6 ,
>>                  mixing_beta = 0.3 ,
>>  /
>>
>>  ATOMIC_SPECIES
>>    Ba   137.3270 Ba.pbe-nsp-van.UPF
>>    Ru   101.0700 Ru.pbe-n-van.UPF
>>     O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>>
>>  ATOMIC_POSITIONS crystal
>>  Ba                 0.00000000    0.00000000    0.00000000
>>  Ru                 0.50000000    0.50000000    0.50000000
>>  O                  0.00000000    0.50000000    0.50000000
>>  O                  0.50000000    0.00000000    0.50000000
>>  O                  0.50000000    0.50000000    0.00000000
>>
>>  K_POINTS crystal
>> 15625
>>  (generated using kmesh.pl)
>>
>>
>>  Thanking you 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/
>> *********************************************************
>>   _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
>>
>
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From zaldolam at email.uark.edu  Sun Oct 26 18:45:16 2014
From: zaldolam at email.uark.edu (Zeina Al-Dolami)
Date: Sun, 26 Oct 2014 12:45:16 -0500
Subject: [Wannier] questions about generating (*.nnkp) file
Message-ID: <CA+LR5aGD_r4Sv-4Dr+cY8jbs4PwBrG8Ma=r4GSR8=fxAs50eyw@mail.gmail.com>

Assuming that I am in the right direction now, below is my message

Dear wannier90 developers,
I have questions related to using wannier90-1.2 under espresso-5.1 to
calculate the quantum conductance. I have run scf and nscf for cnt 55
example without any problems. However, I am unable to get the file cnt.nnkp
generated. According to the instructions in the manual, I should get this
file when running wannier90.x -pp before running pw2wannier90.x if I need
to continue to get the quantum conductance. Is it true (not necessarily for
this example but any other materials)? or I misunderstood the explanation?
Can this problem be caused by missing something when installing the code at
HPC at the university? If not, what is the problem? My questions may seem
trivial, but I have no background in simulation. I am just reading the
manual and user guide and following the instructions there. Looking forward
to hearing from you.

Your time and help are greatly appreciated

Zeina A. Al-Dolami
PhD candidate in MEPH
University of Arkansas
Fayetteville, AR 72701
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From a.mostofi at imperial.ac.uk  Mon Oct 27 23:27:59 2014
From: a.mostofi at imperial.ac.uk (Mostofi, Arash)
Date: Mon, 27 Oct 2014 22:27:59 +0000
Subject: [Wannier] questions about generating (*.nnkp) file
In-Reply-To: <CA+LR5aGD_r4Sv-4Dr+cY8jbs4PwBrG8Ma=r4GSR8=fxAs50eyw@mail.gmail.com>
References: <CA+LR5aGD_r4Sv-4Dr+cY8jbs4PwBrG8Ma=r4GSR8=fxAs50eyw@mail.gmail.com>
Message-ID: <973385AC-E0A2-4A9C-9102-F492F2B18DDA@imperial.ac.uk>

Dear Zeina,

>From the information that you?ve given it?s difficult to say what could be the problem. Have you managed to run Wannier90 on any of the examples successfully? In particular the earlier ones (examples 1 to 4) for which all the files needed for Wannier90 are already supplied in the distribution.

Best wishes,

Arash

?
Dr Arash Mostofi ? www.mostofigroup.org<http://www.mostofigroup.org>
Imperial College London
Director, Thomas Young Centre @Imperial
Assistant Director, CDT in Theory & Simulation of Materials
Warden, Wilkinson & Weeks Hall




On 26 Oct 2014, at 17:45, Zeina Al-Dolami <zaldolam at email.uark.edu<mailto:zaldolam at email.uark.edu>> wrote:

Assuming that I am in the right direction now, below is my message

Dear wannier90 developers,
I have questions related to using wannier90-1.2 under espresso-5.1 to calculate the quantum conductance. I have run scf and nscf for cnt 55 example without any problems. However, I am unable to get the file cnt.nnkp generated. According to the instructions in the manual, I should get this file when running wannier90.x -pp before running pw2wannier90.x if I need to continue to get the quantum conductance. Is it true (not necessarily for this example but any other materials)? or I misunderstood the explanation?  Can this problem be caused by missing something when installing the code at HPC at the university? If not, what is the problem? My questions may seem trivial, but I have no background in simulation. I am just reading the manual and user guide and following the instructions there. Looking forward to hearing from you.

Your time and help are greatly appreciated

Zeina A. Al-Dolami
PhD candidate in MEPH
University of Arkansas
Fayetteville, AR 72701
_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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