[Wannier] Restarting the calculation with increased dis_num_iter
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Sun Dec 14 07:36:03 CET 2014
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> 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>
> wrote:
>>
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>> 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>
>> To: wannier at quantum-espresso.org
>> Subject: [Wannier] where is libwannier.a
>> Message-ID: <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:raullaasner at gmail.com>
>>
>> <tel:%28%2B372%295182268>
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>> ------------------------------
>>
>> Message: 2
>> Date: Fri, 12 Dec 2014 23:09:13 +0800
>> From: liujian <whuliujian at gmail.com>
>> To: wannier at quantum-espresso.org
>> Subject: Re: [Wannier] where is libwannier.a
>> Message-ID: <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: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:raullaasner at gmail.com>
>> >
>>
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>>
>> ------------------------------
>>
>> Message: 3
>> Date: Fri, 12 Dec 2014 16:38:28 +0100
>> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch>
>> To: wannier at quantum-espresso.org
>> Subject: Re: [Wannier] DOS calculation with full and IBZ giving
>> different results
>> Message-ID: <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>
>> > cell: (+372)5182268 <tel:%28%2B372%295182268>
>> >
>> >
>> > _______________________________________________
>> > 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 (B?timent MXC)
>> Station 12
>> CH-1015 Lausanne (Switzerland)
>> Phone: +41 21 69 31124
>>
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>>
>> ------------------------------
>>
>> Message: 4
>> Date: Fri, 12 Dec 2014 16:43:55 +0100
>> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch>
>> To: wannier at quantum-espresso.org
>> Subject: Re: [Wannier] Restarting the calculation with increased
>> dis_num_iter
>> Message-ID: <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
>> > 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
>>
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