<div dir="ltr"><br><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:#f5f5f5;padding:5px;color:#222;font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid #ddd;line-height:1"><a href="https://docs.google.com/file/d/0B7l7TJgy0hzhYnRSMjZGMXUxSjQ/edit?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">baruo3.wout</span></a></div><br><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:#f5f5f5;padding:5px;color:#222;font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid #ddd;line-height:1"><a href="https://docs.google.com/file/d/0B7l7TJgy0hzhOFl4QU1yQ2VWeEk/edit?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">baruo3.win</span></a></div>Dear Giovanni,<div><br></div><div>Thank you for your prompt reply.</div><div><br></div><div>Yes. That's my question. For my problem, BaRuO3, the disentaglement routine is not getting converged (to the default 10^-10 value) even after 20,000 iterations (It reached only till 10^-8). Its taking ~ 1 day for running 20,000 steps. So, I need to increase the steps now. </div><div><br></div><div>Any suggestions for quicker convergence? Can I use the wannier90.x parallely?</div><div><br></div><div>Thanking you,</div><div>Sincerely,</div><div>Sharma.</div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><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></div>
<br><div class="gmail_quote">On Fri, Dec 12, 2014 at 10:36 PM, SRKC Sharma Yamijala <span dir="ltr"><<a href="mailto:sharmajncasr@gmail.com" target="_blank">sharmajncasr@gmail.com</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Giovanni,<div><br></div><div>Thank you for your prompt reply.</div><div><br></div><div>Yes. That's my question. For my problem, BaRuO3, the disentaglement routine is not getting converged (to the default 10^-10 value) even after 20,000 iterations (It reached only till 10^-8). Its taking ~ 1 day for running 20,000 steps. So, I need to increase the steps now. </div><div><br></div><div>Any suggestions for quicker convergence? Can I use the wannier90.x parallely?</div><div><br></div><div>Thanking you,</div><div>Sincerely,</div><div>Sharma.<br><div class="gmail_extra"><span class=""><br clear="all"><div><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></div>
<br></span><div class="gmail_quote">On Fri, Dec 12, 2014 at 9:14 PM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<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>
<br>
1. where is libwannier.a (liujian)<br>
2. Re: where is libwannier.a (liujian)<br>
3. Re: DOS calculation with full and IBZ giving different<br>
results (Giovanni Pizzi)<br>
4. Re: Restarting the calculation with increased dis_num_iter<br>
(Giovanni Pizzi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 12 Dec 2014 23:00:28 +0800<br>
From: liujian <<a href="mailto:whuliujian@gmail.com" target="_blank">whuliujian@gmail.com</a>><br>
To: <a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a><br>
Subject: [Wannier] where is libwannier.a<br>
Message-ID: <<a href="mailto:548B030C.4060804@gmail.com" target="_blank">548B030C.4060804@gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Dear all,<br>
<br>
According to this direction:<br>
<a href="http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90" target="_blank">http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90</a><br>
<br>
LIB = -L../vasp.5.lib -ldmy \<br>
../vasp.5.lib/linpack_double.o ../wannier90-1.2/libwannier.a $(SCA) $(LAPACK) $(BLAS)<br>
<br>
<br>
There should be a libwannier.a where the wannier90-1.2 installed.<br>
<br>
But I can't find it.<br>
<br>
I used ifort and mkl library.<br>
There does have a warning:<br>
<br>
<br>
ifort wannier_prog.F90 -O2 -Vaxlib constants.o io.o utility.o<br>
parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o<br>
plot.o transport.o -L/home/liu/intel/mkl/lib/intel64 -lmkl_core<br>
-lmkl_intel_lp64 -lmkl_sequential -lpthread -o ../wannier90.x<br>
ifort: command line remark #10148: option '-Vaxlib' not supported<br>
<br>
<br>
Thanks,<br>
Jian Liu<br>
<br>
<br>
--<br>
Jain Liu<br>
College of Materials Science and Engineering<br>
Hunan University<br>
Changsha, 434100, China<br>
e-mail: <a href="mailto:whuliujian@gmail.com" target="_blank">whuliujian@gmail.com</a> <mailto:<a href="mailto:raullaasner@gmail.com" target="_blank">raullaasner@gmail.com</a>><br>
<br>
<tel:%28%2B372%295182268><br>
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Message: 2<br>
Date: Fri, 12 Dec 2014 23:09:13 +0800<br>
From: liujian <<a href="mailto:whuliujian@gmail.com" target="_blank">whuliujian@gmail.com</a>><br>
To: <a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a><br>
Subject: Re: [Wannier] where is libwannier.a<br>
Message-ID: <<a href="mailto:548B0519.1030202@gmail.com" target="_blank">548B0519.1030202@gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Problem solved<br>
Sorry<br>
--<br>
Jain Liu<br>
College of Materials Science and Engineering<br>
Hunan University<br>
Changsha, 434100, China<br>
e-mail: <a href="mailto:whuliujian@gmail.com" target="_blank">whuliujian@gmail.com</a> <mailto:<a href="mailto:raullaasner@gmail.com" target="_blank">raullaasner@gmail.com</a>><br>
<br>
<br>
On 12/12/2014 11:00 PM, liujian wrote:<br>
> Dear all,<br>
><br>
> According to this direction:<br>
> <a href="http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90" target="_blank">http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90</a><br>
><br>
> LIB = -L../vasp.5.lib -ldmy \<br>
> ../vasp.5.lib/linpack_double.o ../wannier90-1.2/libwannier.a $(SCA) $(LAPACK) $(BLAS)<br>
><br>
> There should be a libwannier.a where the wannier90-1.2 installed.<br>
><br>
> But I can't find it.<br>
><br>
> I used ifort and mkl library.<br>
> There does have a warning:<br>
><br>
><br>
> ifort wannier_prog.F90 -O2 -Vaxlib constants.o io.o utility.o<br>
> parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o<br>
> wannierise.o plot.o transport.o -L/home/liu/intel/mkl/lib/intel64<br>
> -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -o ../wannier90.x<br>
> ifort: command line remark #10148: option '-Vaxlib' not supported<br>
><br>
><br>
> Thanks,<br>
> Jian Liu<br>
><br>
><br>
> --<br>
> Jain Liu<br>
> College of Materials Science and Engineering<br>
> Hunan University<br>
> Changsha, 434100, China<br>
> e-mail: <a href="mailto:whuliujian@gmail.com" target="_blank">whuliujian@gmail.com</a> <mailto:<a href="mailto:raullaasner@gmail.com" target="_blank">raullaasner@gmail.com</a>><br>
><br>
<br>
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<br>
Message: 3<br>
Date: Fri, 12 Dec 2014 16:38:28 +0100<br>
From: Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>><br>
To: <a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a><br>
Subject: Re: [Wannier] DOS calculation with full and IBZ giving<br>
different results<br>
Message-ID: <<a href="mailto:548B0BF4.5020107@epfl.ch" target="_blank">548B0BF4.5020107@epfl.ch</a>><br>
Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br>
<br>
Dear Raul,<br>
in order to understand if the problem is in the dos routine, or in the<br>
routine that generated the IBZ points, could you run the same thing<br>
(i.e. DOS, with and without wanint_kpoint_file), but using<br>
dos_adpt_smr=False, and instead a fixed-width smearing? (e.g. a gaussian<br>
smearing)<br>
And then compare the results, and report them here?<br>
<br>
As a further detail, could you also check if the units for the kpoints<br>
that you are passing in the wanint file are the one expected by the code?<br>
<br>
Thanks,<br>
Giovanni<br>
<br>
<br>
On 12/12/2014 11:09 AM, Raul Laasner wrote:<br>
> Dear all,<br>
><br>
> When I calculate the density of the lowest conduction states of NaI<br>
> (see attachment), I get different results for using k-points from the<br>
> full and irreducible Brillouin zones. The difference is smaller when<br>
> the k-mesh is allowed to use less symmetries, e.g. only the time<br>
> reversal symmetry. There is no difference if the 'kpoint.dat' file<br>
> contains the full BZ. This suggests the code I use for generating IBZ<br>
> points might be in error, but I get the same results with both abinit<br>
> and elk (they deliver different, but equivalent IBZ points). Could it<br>
> be that the DOS calculation is very sensitive to small numerical<br>
> inaccuracies and this leads to slightly different results for full and<br>
> irreducible BZs? The DOS related part of my input file is the following:<br>
><br>
> dos true<br>
> dos_kmesh 20<br>
> dos_adpt_smr true<br>
> wanint_kpoint_file false # true for the second run<br>
><br>
> The difference is also present with dos_kmesh 50. Please ask for other<br>
> details I'm not showing. Any suggestions are welcome.<br>
><br>
> Thanks,<br>
> Raul Laasner<br>
><br>
><br>
> --<br>
> Raul Laasner<br>
> Institute of Physics<br>
> University of Tartu<br>
> Ravila 14c, 50411, Estonia<br>
> e-mail: <a href="mailto:raullaasner@gmail.com" target="_blank">raullaasner@gmail.com</a> <mailto:<a href="mailto:raullaasner@gmail.com" target="_blank">raullaasner@gmail.com</a>><br>
> cell: (+372)5182268 <tel:%28%2B372%295182268><br>
><br>
><br>
> _______________________________________________<br>
> Wannier mailing list<br>
> <a href="mailto:Wannier@quantum-espresso.org" target="_blank">Wannier@quantum-espresso.org</a><br>
> <a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
<br>
<br>
--<br>
Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (B?timent MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
<br>
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<br>
Message: 4<br>
Date: Fri, 12 Dec 2014 16:43:55 +0100<br>
From: Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>><br>
To: <a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a><br>
Subject: Re: [Wannier] Restarting the calculation with increased<br>
dis_num_iter<br>
Message-ID: <<a href="mailto:548B0D3B.4040809@epfl.ch" target="_blank">548B0D3B.4040809@epfl.ch</a>><br>
Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br>
<br>
Dear Sharma,<br>
<br>
if I remember correctly (if I am wrong, please correct me):<br>
<br>
if, say, you run 100 disentanglement iterations, there is currently no<br>
option to restart from iteration 101 for the disentanglement; this<br>
option only exists for wannierisation.<br>
Anyway, since disentaglement is the first operation executed by the<br>
code, and it is (typically) fast, you can just change the maximum number<br>
of disentanglement steps, and restart the calculation from scratch.<br>
<br>
Best,<br>
Giovanni<span class=""><br>
<br>
<br>
On 12/12/2014 10:51 AM, SRKC Sharma Yamijala wrote:<br>
> Dear Wannier member,<br>
><br>
> I would like to restart the calculation with increased disentaglement<br>
> interations. Could you tell me which restart flag I need to consider?<br>
> I tried with restart=default, but it didn't work.<br>
><br>
> Thanking you,<br>
> Sincerely,<br>
> Sharma.<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> ********************************************************<br></span>
> *Chaitanya Sharma,*<br>
> *Prof. Pati'*s group,<span class=""><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>
> *********************************************************<br>
><br>
><br></span>
> _______________________________________________<br>
> Wannier mailing list<br>
> <a href="mailto:Wannier@quantum-espresso.org" target="_blank">Wannier@quantum-espresso.org</a><br>
> <a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
<br>
<br>
--<br>
Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (B?timent MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
<br>
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</blockquote></div></div></div></div>
</blockquote></div></div></div>