<div dir="ltr"><div><br></div><div>Dear Hongyi, <br></div><div><br></div><div>As Giovanni mentioned, if you use the QE develop branch from GitLab, then the pw2wannier90.f90 from the QE branch is the one you should use. <br></div><div><br></div><div>The pw2wannier90.f90 in the Wannier90 repo is an old one used to patch older versions of QE. <br></div><div><div><br>
</div>
<div>Best, <br></div><div>Samuel<br></div></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 26 Jun 2020 at 05:01, Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com">hongyi.zhao@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>> 于2020年6月26日周五 上午7:05写道：<br>
><br>
> Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>> 于2020年6月26日周五 上午12:48写道：<br>
> ><br>
> > Dear Hongyi,<br>
> ><br>
> > If you use the ‘develop’ branch of QE, the version you find in the git of QE is the most recent.<br>
><br>
> I've already on the ‘develop’ branch for both QE and wannier90 but<br>
> still I noticed the differences I posted here. See following for more<br>
> information:<br>
><br>
> werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git branch<br>
> * develop<br>
> werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git log | head -5<br>
> commit 2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b<br>
> Merge: 7e1d806 5d872a9<br>
> Author: Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>><br>
> Date: Sun May 31 23:52:13 2020 +0200<br>
><br>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git branch<br>
> * develop<br>
> master<br>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git log | head -5<br>
> commit d0b4a1129cad460ed0306b3579d7e9f472b4f162<br>
> Merge: f209acf62 a72b129b2<br>
> Author: giannozz <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>><br>
> Date: Wed Jun 24 15:51:52 2020 +0000<br>
><br>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff<br>
> PP/src/pw2wannier90.f90<br>
> ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc<br>
> 422 1759 14680<br>
<br>
Furthermore, I also compared this file shipped in qe-6.5 with the<br>
wannier90.git/pwscf/v6.5/pw2wannier90.f90, but still they are<br>
different:<br>
<br>
werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git status<br>
HEAD detached at qe-6.5<br>
nothing to commit (use -u to show untracked files)<br>
<br>
werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff<br>
PP/src/pw2wannier90.f90<br>
../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc<br>
197 848 8196<br>
<br>
<br>
><br>
><br>
><br>
> ><br>
> > Here is the history:<br>
> > <a href="https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90</a><br>
> > The new diff is in these two commits:<br>
> > <a href="https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482</a><br>
> > <a href="https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8</a><br>
> ><br>
> > If you use the released version 6.5, you might want to use the one from Wannier90 instead.<br>
> ><br>
> > In the Wannier90 repo we just keep patch versions to be applied to already released versions of QE, to ‘backport’ new functionality.<br>
> > The code in the develop branch of QE should be at the most recent version in general (so it’s included in future releases).<br>
> ><br>
> > Best,<br>
> > Giovanni<br>
> ><br>
> ><br>
> ><br>
> > --<br>
> > Giovanni Pizzi<br>
> > Theory and Simulation of Materials and MARVEL, EPFL<br>
> > <a href="http://people.epfl.ch/giovanni.pizzi" rel="noreferrer" target="_blank">http://people.epfl.ch/giovanni.pizzi</a><br>
> > <a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a><br>
> ><br>
> > On 23 Jun 2020, at 06:55, Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>> wrote:<br>
> ><br>
> > Hi,<br>
> ><br>
> > I noticed that the pw2wannier90.f90 in q-e is different from the one<br>
> > shipped with wannier90 source code:<br>
> ><br>
> > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff<br>
> > pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc<br>
> > 422 1759 14680<br>
> ><br>
> > Should I replace it with the one in wannier90 while compiling q-e? Any<br>
> > hints for this problem?<br>
> > --<br>
> > Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
><br>
> --<br>
> Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>><br>
<br>
<br>
<br>
-- <br>
Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><font color="#888888"><pre cols="72">------------------------------------------------------------------------------------------------
Dr. Samuel Poncé
Laboratory of theory and simulation of materials
Ecole polytechnique fédérale de Lausanne
Switzerland
Phone: <span>+41 21 693 50 10 </span><br> email: <a href="mailto:samuel.ponce@epfl.ch" target="_blank">samuel.ponce@epfl.ch</a>
web: <a href="https://people.epfl.ch/samuel.ponce/?lang=en" target="_blank">https://people.epfl.ch/samuel.ponce/?lang=en</a>
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