<div dir="ltr">Dear Jonathan,<div><br></div><div>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).</div><div><br></div><div>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. </div><div><br></div><div>It would be really helpful for me if you can suggest where to look in the user-guide or some tutorial or an article.</div><div><br></div><div>Thanks a lot for your support,</div><div>Sincerely,</div><div>Sharma.</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br><br><br><br><br><br><br></font>********************************************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:times new roman,serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></div></div>
<br><div class="gmail_quote">On Sun, Oct 19, 2014 at 4:02 PM, SRKC Sharma Yamijala <span dir="ltr"><<a href="mailto:sharmajncasr@gmail.com" target="_blank">sharmajncasr@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Jonathan,<div><br></div><div>Thanks a lot for your reply.</div><div><br></div><div>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).]</div><div><br></div><div>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. </div><div><br></div><div>While reading the code we thought the below write statement may need to be changed from 7i5 to 5i7. Sorry, if we are wrong.</div><div><br></div><div>Line 1257: IF (ionode) WRITE (iun_mmn,'(7i5)') ik, ikp, (g_kpb(ipol,ik,ib), ipol=1,3) <br></div><div><br></div><div>Thanks a lot for your support,</div><div>Sincerely,<br>Sharma.</div><div><br></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br><br><br><br><br><br><br></font>********************************************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:'times new roman',serif">Prof. Pati'</span></b>s group,<span class=""><br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></span></div></div><div><div class="h5">
<br><div class="gmail_quote">On Sun, Oct 19, 2014 at 3:30 PM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Send Wannier mailing list submissions to<br>
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Today's Topics:<br>
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1. Param_read error (SRKC Sharma Yamijala)<br>
2. Re: Param_read error (Jonathan Yates)<br>
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----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 18 Oct 2014 21:30:42 +0530<br>
From: SRKC Sharma Yamijala <<a href="mailto:sharmajncasr@gmail.com" target="_blank">sharmajncasr@gmail.com</a>><br>
To: "<<a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a>>" <<a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a>><br>
Subject: [Wannier] Param_read error<br>
Message-ID:<br>
<<a href="mailto:CAJkCsLnYV2TiOsXCDxyzNzAUBpbyS9TOuw-LZk5B001uEBRaCg@mail.gmail.com" target="_blank">CAJkCsLnYV2TiOsXCDxyzNzAUBpbyS9TOuw-LZk5B001uEBRaCg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Wannier90 member,<br>
<br>
I am working on SrVO3. I have successfully ran till pw2wannier.x file but<br>
while trying to run the wannier90.x executable I got the below error<br>
showing some mismatch in srvo3.eig. I couldn't find any wrong in my input<br>
files. I have carefully checked but I am not able to find the error.<br>
<br>
Please help me.<br>
<br>
Wannier90: Execution started on 18Oct2014 at 21:19:51<br>
Found a mismatch in srvo3.eig<br>
Wanted band : 1 found band : 110000<br>
Wanted kpoint: 10000 found kpoint: 6<br>
<br>
A common cause of this error is using the wrong<br>
number of bands. Check your input files.<br>
If your pseudopotentials have shallow core states remember<br>
to account for these electrons.<br>
<br>
Exiting.......<br>
param_read: mismatch in srvo3.eig<br>
<br>
I was not able attach the files as they are huge (40M), but I am giving the<br>
google drive link.<br>
<br>
Thanking you so much,<br>
Sincerely,<br>
Sharma.<br>
only_wannier<br>
<<a href="https://docs.google.com/folderview?id=0B7l7TJgy0hzhemNfc010UHZmT1k&usp=drive_web" target="_blank">https://docs.google.com/folderview?id=0B7l7TJgy0hzhemNfc010UHZmT1k&usp=drive_web</a>><br>
<br>
<br>
<br>
<br>
<br>
<br>
********************************************************<br>
*Chaitanya Sharma,*<br>
*Prof. Pati'*s group,<br>
Chemistry and Physics Materials unit,<br>
JNCASR, BANGLORE,<br>
Lab:: (080-2208) 2581, 2809<br>
<a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
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Message: 2<br>
Date: Sat, 18 Oct 2014 21:32:14 +0000<br>
From: Jonathan Yates <<a href="mailto:jonathan.yates@materials.ox.ac.uk" target="_blank">jonathan.yates@materials.ox.ac.uk</a>><br>
To: "<<a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a>>" <<a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a>><br>
Subject: Re: [Wannier] Param_read error<br>
Message-ID: <<a href="mailto:6B3C731A-E0DB-45B0-A2B7-EBF2AD305B2B@materials.ox.ac.uk" target="_blank">6B3C731A-E0DB-45B0-A2B7-EBF2AD305B2B@materials.ox.ac.uk</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
<br>
On 18 Oct 2014, at 17:00, SRKC Sharma Yamijala <<a href="mailto:sharmajncasr@gmail.com" target="_blank">sharmajncasr@gmail.com</a>> wrote:<br>
<br>
> Dear Wannier90 member,<br>
><br>
> 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.<br>
<br>
First - thanks for providing the full files - it made it quick to diagnose the problem:<br>
<br>
The issue is the line in pw2wannier90<br>
IF (ionode) WRITE (iun_band,'(2i5,f18.12)') ibnd1, ikevc, et(ibnd,ik)*rytoev<br>
<br>
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<br>
<br>
1 9999 6.836438301247<br>
2 9999 8.370312708611<br>
3 9999 8.380224441343<br>
110000 6.719602639027<br>
210000 8.377174476130<br>
310000 8.381667816813<br>
<br>
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<br>
IF (ionode) WRITE (iun_band,'(i5,x,i5,f18.12)') ibnd1, ikevc, et(ibnd,ik)*rytoev<br>
or<br>
IF (ionode) WRITE (iun_band,'(i0,x,i0,f18.12)') ibnd1, ikevc, et(ibnd,ik)*rytoev<br>
<br>
Note that you will need to make the same changes to your amn file (and/or the appropriate formatting statement in pw2wannier90.f90)<br>
<br>
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.<br>
<br>
Jonathan<br>
<br>
<br>
--<br>
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>
tel: +44 (0)1865 612797 <a href="http://users.ox.ac.uk/~oums0549/" target="_blank">http://users.ox.ac.uk/~oums0549/</a><br>
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