[Wannier] Restarting the calculation with increased dis_num_iter
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Mon Dec 15 12:44:13 CET 2014
Dear Sharma,
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.)
So my suggestion would be to try to check better the input parameters
before investing time in running more disentanglement steps.
Hope this helps,
Giovanni
PS: At the moment, the wannier90.x executable runs only in serial.
On 12/14/2014 07:36 AM, SRKC Sharma Yamijala wrote:
>
> baruo3.wout
> <https://docs.google.com/file/d/0B7l7TJgy0hzhYnRSMjZGMXUxSjQ/edit?usp=drive_web>
>
> baruo3.win
> <https://docs.google.com/file/d/0B7l7TJgy0hzhOFl4QU1yQ2VWeEk/edit?usp=drive_web>
> Dear Giovanni,
>
> Thank you for your prompt reply.
>
> 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.
>
> Any suggestions for quicker convergence? Can I use the wannier90.x
> parallely?
>
> Thanking you,
> 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 Fri, Dec 12, 2014 at 10:36 PM, SRKC Sharma Yamijala
> <sharmajncasr at gmail.com <mailto:sharmajncasr at gmail.com>> wrote:
>
> Dear Giovanni,
>
> Thank you for your prompt reply.
>
> 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.
>
> Any suggestions for quicker convergence? Can I use the wannier90.x
> parallely?
>
> Thanking you,
> 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 Fri, Dec 12, 2014 at 9:14 PM,
> <wannier-request at quantum-espresso.org
> <mailto:wannier-request at quantum-espresso.org>> wrote:
>
> Send Wannier mailing list submissions to
> wannier at quantum-espresso.org <mailto: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
> <mailto:wannier-request at quantum-espresso.org>
>
> You can reach the person managing the list at
> wannier-owner at quantum-espresso.org
> <mailto: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. where is libwannier.a (liujian)
> 2. Re: where is libwannier.a (liujian)
> 3. Re: DOS calculation with full and IBZ giving different
> results (Giovanni Pizzi)
> 4. Re: Restarting the calculation with increased dis_num_iter
> (Giovanni Pizzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 12 Dec 2014 23:00:28 +0800
> From: liujian <whuliujian at gmail.com <mailto:whuliujian at gmail.com>>
> To: wannier at quantum-espresso.org
> <mailto:wannier at quantum-espresso.org>
> Subject: [Wannier] where is libwannier.a
> Message-ID: <548B030C.4060804 at gmail.com
> <mailto:548B030C.4060804 at gmail.com>>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear all,
>
> According to this direction:
> http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90
>
> LIB = -L../vasp.5.lib -ldmy \
> ../vasp.5.lib/linpack_double.o
> ../wannier90-1.2/libwannier.a $(SCA) $(LAPACK) $(BLAS)
>
>
> There should be a libwannier.a where the wannier90-1.2 installed.
>
> But I can't find it.
>
> I used ifort and mkl library.
> There does have a warning:
>
>
> ifort wannier_prog.F90 -O2 -Vaxlib constants.o io.o utility.o
> parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o
> wannierise.o
> plot.o transport.o -L/home/liu/intel/mkl/lib/intel64 -lmkl_core
> -lmkl_intel_lp64 -lmkl_sequential -lpthread -o ../wannier90.x
> ifort: command line remark #10148: option '-Vaxlib' not supported
>
>
> Thanks,
> Jian Liu
>
>
> --
> Jain Liu
> College of Materials Science and Engineering
> Hunan University
> Changsha, 434100, China
> e-mail: whuliujian at gmail.com <mailto:whuliujian at gmail.com>
> <mailto:raullaasner at gmail.com <mailto:raullaasner at gmail.com>>
>
> <tel:%28%2B372%295182268>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://mailman.qe-forge.org/pipermail/wannier/attachments/20141212/9fcc9161/attachment-0001.html>
>
> ------------------------------
>
> Message: 2
> Date: Fri, 12 Dec 2014 23:09:13 +0800
> From: liujian <whuliujian at gmail.com <mailto:whuliujian at gmail.com>>
> To: wannier at quantum-espresso.org
> <mailto:wannier at quantum-espresso.org>
> Subject: Re: [Wannier] where is libwannier.a
> Message-ID: <548B0519.1030202 at gmail.com
> <mailto:548B0519.1030202 at gmail.com>>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Problem solved
> Sorry
> --
> Jain Liu
> College of Materials Science and Engineering
> Hunan University
> Changsha, 434100, China
> e-mail: whuliujian at gmail.com <mailto:whuliujian at gmail.com>
> <mailto:raullaasner at gmail.com <mailto:raullaasner at gmail.com>>
>
>
> On 12/12/2014 11:00 PM, liujian wrote:
> > Dear all,
> >
> > According to this direction:
> > http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90
> >
> > LIB = -L../vasp.5.lib -ldmy \
> > ../vasp.5.lib/linpack_double.o
> ../wannier90-1.2/libwannier.a $(SCA) $(LAPACK) $(BLAS)
> >
> > There should be a libwannier.a where the wannier90-1.2
> installed.
> >
> > But I can't find it.
> >
> > I used ifort and mkl library.
> > There does have a warning:
> >
> >
> > ifort wannier_prog.F90 -O2 -Vaxlib constants.o io.o utility.o
> > parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o
> > wannierise.o plot.o transport.o
> -L/home/liu/intel/mkl/lib/intel64
> > -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -o
> ../wannier90.x
> > ifort: command line remark #10148: option '-Vaxlib' not
> supported
> >
> >
> > Thanks,
> > Jian Liu
> >
> >
> > --
> > Jain Liu
> > College of Materials Science and Engineering
> > Hunan University
> > Changsha, 434100, China
> > e-mail: whuliujian at gmail.com <mailto:whuliujian at gmail.com>
> <mailto:raullaasner at gmail.com <mailto:raullaasner at gmail.com>>
> >
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://mailman.qe-forge.org/pipermail/wannier/attachments/20141212/4a1ca6f0/attachment-0001.html>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 12 Dec 2014 16:38:28 +0100
> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch
> <mailto:giovanni.pizzi at epfl.ch>>
> To: wannier at quantum-espresso.org
> <mailto:wannier at quantum-espresso.org>
> Subject: Re: [Wannier] DOS calculation with full and IBZ giving
> different results
> Message-ID: <548B0BF4.5020107 at epfl.ch
> <mailto:548B0BF4.5020107 at epfl.ch>>
> Content-Type: text/plain; charset="windows-1252"; Format="flowed"
>
> Dear Raul,
> in order to understand if the problem is in the dos routine,
> or in the
> routine that generated the IBZ points, could you run the same
> thing
> (i.e. DOS, with and without wanint_kpoint_file), but using
> dos_adpt_smr=False, and instead a fixed-width smearing? (e.g.
> a gaussian
> smearing)
> And then compare the results, and report them here?
>
> As a further detail, could you also check if the units for the
> kpoints
> that you are passing in the wanint file are the one expected
> by the code?
>
> Thanks,
> Giovanni
>
>
> On 12/12/2014 11:09 AM, Raul Laasner wrote:
> > Dear all,
> >
> > When I calculate the density of the lowest conduction states
> of NaI
> > (see attachment), I get different results for using k-points
> from the
> > full and irreducible Brillouin zones. The difference is
> smaller when
> > the k-mesh is allowed to use less symmetries, e.g. only the time
> > reversal symmetry. There is no difference if the
> 'kpoint.dat' file
> > contains the full BZ. This suggests the code I use for
> generating IBZ
> > points might be in error, but I get the same results with
> both abinit
> > and elk (they deliver different, but equivalent IBZ points).
> Could it
> > be that the DOS calculation is very sensitive to small numerical
> > inaccuracies and this leads to slightly different results
> for full and
> > irreducible BZs? The DOS related part of my input file is
> the following:
> >
> > dos true
> > dos_kmesh 20
> > dos_adpt_smr true
> > wanint_kpoint_file false # true for the second run
> >
> > The difference is also present with dos_kmesh 50. Please ask
> for other
> > details I'm not showing. Any suggestions are welcome.
> >
> > Thanks,
> > Raul Laasner
> >
> >
> > --
> > Raul Laasner
> > Institute of Physics
> > University of Tartu
> > Ravila 14c, 50411, Estonia
> > e-mail: raullaasner at gmail.com <mailto:raullaasner at gmail.com>
> <mailto:raullaasner at gmail.com <mailto:raullaasner at gmail.com>>
> > cell: (+372)5182268 <tel:%28%2B372%295182268>
> >
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> <mailto: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
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://mailman.qe-forge.org/pipermail/wannier/attachments/20141212/5888f922/attachment-0001.html>
>
> ------------------------------
>
> Message: 4
> Date: Fri, 12 Dec 2014 16:43:55 +0100
> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch
> <mailto:giovanni.pizzi at epfl.ch>>
> To: wannier at quantum-espresso.org
> <mailto:wannier at quantum-espresso.org>
> Subject: Re: [Wannier] Restarting the calculation with increased
> dis_num_iter
> Message-ID: <548B0D3B.4040809 at epfl.ch
> <mailto:548B0D3B.4040809 at epfl.ch>>
> Content-Type: text/plain; charset="windows-1252"; Format="flowed"
>
> Dear Sharma,
>
> if I remember correctly (if I am wrong, please correct me):
>
> if, say, you run 100 disentanglement iterations, there is
> currently no
> option to restart from iteration 101 for the disentanglement; this
> option only exists for wannierisation.
> Anyway, since disentaglement is the first operation executed
> by the
> code, and it is (typically) fast, you can just change the
> maximum number
> of disentanglement steps, and restart the calculation from
> scratch.
>
> Best,
> Giovanni
>
>
> On 12/12/2014 10:51 AM, SRKC Sharma Yamijala wrote:
> > Dear Wannier member,
> >
> > I would like to restart the calculation with increased
> disentaglement
> > interations. Could you tell me which restart flag I need to
> consider?
> > I tried with restart=default, but it didn't work.
> >
> > Thanking you,
> > 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
>
>
> --
> 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
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://mailman.qe-forge.org/pipermail/wannier/attachments/20141212/b1d92384/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 83, Issue 7
> **************************************
>
>
>
> _______________________________________________
> 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 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20141215/83217d98/attachment.html>
More information about the Wannier
mailing list