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<div class="moz-cite-prefix">Dear Sharma,<br>
if you need to run thousands of iterations for the disentanglement
part, probably you have either chosen the incorrect initial
projections, or the energy windows are not large enough (for
instance, you are cutting a part of a band of the symmetry you
want out of the window). In my experience, you should be able to
converge the disentanglement in, say, ~100 iterations (of course,
the actual number can strongly depend on the system!), otherwise
even if you manage the final Wannier functions, they will not be a
true minimum (they could have complex components, etc.)<br>
<br>
So my suggestion would be to try to check better the input
parameters before investing time in running more disentanglement
steps.<br>
<br>
Hope this helps,<br>
Giovanni <br>
<br>
PS: At the moment, the wannier90.x executable runs only in serial.<br>
<br>
<br>
<br>
On 12/14/2014 07:36 AM, SRKC Sharma Yamijala wrote:<br>
</div>
<blockquote
cite="mid:CAJkCsLnSi39EQH=eMMuuoRakYOB0gWqT-d27ghMSeCVvfij7LA@mail.gmail.com"
type="cite">
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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 moz-do-not-send="true"
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
moz-do-not-send="true"
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 moz-do-not-send="true"
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
moz-do-not-send="true"
href="mailto:wannier-request@quantum-espresso.org"
target="_blank">wannier-request@quantum-espresso.org</a>></span>
wrote:
<blockquote class="gmail_quote" style="margin:0px
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Wannier mailing list submissions to<br>
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To subscribe or unsubscribe via the World Wide
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or, via email, send a message with subject or
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<br>
When replying, please edit your Subject line so
it is more specific<br>
than "Re: Contents of Wannier digest..."<br>
<br>
<br>
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 moz-do-not-send="true"
href="mailto:whuliujian@gmail.com"
target="_blank">whuliujian@gmail.com</a>><br>
To: <a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org"
target="_blank">wannier@quantum-espresso.org</a><br>
Subject: [Wannier] where is libwannier.a<br>
Message-ID: <<a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:whuliujian@gmail.com"
target="_blank">whuliujian@gmail.com</a>
<mailto:<a moz-do-not-send="true"
href="mailto:raullaasner@gmail.com"
target="_blank">raullaasner@gmail.com</a>><br>
<br>
<tel:%28%2B372%295182268><br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 12 Dec 2014 23:09:13 +0800<br>
From: liujian <<a moz-do-not-send="true"
href="mailto:whuliujian@gmail.com"
target="_blank">whuliujian@gmail.com</a>><br>
To: <a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:whuliujian@gmail.com"
target="_blank">whuliujian@gmail.com</a>
<mailto:<a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:whuliujian@gmail.com"
target="_blank">whuliujian@gmail.com</a>
<mailto:<a moz-do-not-send="true"
href="mailto:raullaasner@gmail.com"
target="_blank">raullaasner@gmail.com</a>><br>
><br>
<br>
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<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Fri, 12 Dec 2014 16:38:28 +0100<br>
From: Giovanni Pizzi <<a
moz-do-not-send="true"
href="mailto:giovanni.pizzi@epfl.ch"
target="_blank">giovanni.pizzi@epfl.ch</a>><br>
To: <a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:raullaasner@gmail.com"
target="_blank">raullaasner@gmail.com</a>
<mailto:<a moz-do-not-send="true"
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 moz-do-not-send="true"
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target="_blank">Wannier@quantum-espresso.org</a><br>
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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>
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<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Fri, 12 Dec 2014 16:43:55 +0100<br>
From: Giovanni Pizzi <<a
moz-do-not-send="true"
href="mailto:giovanni.pizzi@epfl.ch"
target="_blank">giovanni.pizzi@epfl.ch</a>><br>
To: <a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
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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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<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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