[QE-users] users Digest, Vol 167, Issue 2
Mayuri Bora
mayu219 at tezu.ernet.in
Fri Jun 4 17:25:02 CEST 2021
Thank you Bikash Patra and Minkyu park for your valuable suggestions.
However, i have overcome the direct lattice mismatch error. But now i am
having a different error in k points like when we run pwscf in the output
we get the kpoints like this as shown below-
0.1666667 0.1666667 -0.5000000
0.1666667 0.3333333 0.0000000
0.1666667 0.3333333 0.1666667
0.1666667 0.3333333 0.3333333
0.1666667 0.3333333 -0.5000000
0.3333333 0.3333333 0.0000000
0.3333333 0.3333333 0.1666667
0.3333333 0.3333333 0.3333333
0.3333333 0.3333333 -0.5000000
0.0000000 0.0000000 -0.1666667
0.0000000 0.0000000 -0.3333333
0.0000000 -0.1666667 0.0000000
-0.1666667 0.1666667 0.0000000
0.1666667 0.0000000 0.0000000
-0.1666667 -0.0000000 0.0000000
0.1666667 -0.1666667 0.0000000
0.0000000 -0.1666667 0.1666667
0.0000000 0.1666667 -0.1666667
But when i use the kmesh perl script then the k mesh becomes like this
0.1666667 0.1666667 0.5000000
0.1666667 0.3333333 0.0000000
0.1666667 0.3333333 0.1666667
0.1666667 0.3333333 0.3333333
0.1666667 0.3333333 0.5000000
0.3333333 0.3333333 0.0000000
0.3333333 0.3333333 0.1666667
0.3333333 0.3333333 0.3333333
0.3333333 0.3333333 0.5000000
0.0000000 0.0000000 0.1666667
0.0000000 0.0000000 0.3333333
0.0000000 0.1666667 0.0000000
0.1666667 0.1666667 0.0000000
0.1666667 0.0000000 0.0000000
0.1666667 0.0000000 0.0000000
0.1666667 0.1666667 0.0000000
0.0000000 0.1666667 0.1666667
0.0000000 0.1666667 0.1666667
It means the negative sign does not come due to which while interfacing
with qe using pw2wannier90 tool it gives error like problem with k points?
I will be thankful for the help.
regards
Mayuri
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> Today's Topics:
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> 1. Re: pw2wannier90 issue (Bikash Patra)
> 2. Re: pw2wannier90 issue (???)
> 3. [EVENT] International Workshop on Computer-Aided Materials
> Discovery (Minkyu Park)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 1 Jun 2021 15:35:23 +0530
> From: Bikash Patra <bikash.patra at niser.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] pw2wannier90 issue
> Message-ID:
> <CAJB+eTYQhv=APNpZrgDpkbdPEThuBbCrX7XOKCS+d=hEvMXUBg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Mayuri,
>
> The error means the lattice parameter you are using in your quantum
> espresso scf or nscf file is
> not the same as that of your .win file. Check also the unit whether you
> are
> using Bohr or Angstrom.
>
>
> Bikash Patra,
> NISER, Bhubaneswar.
>
> On Tue, Jun 1, 2021 at 3:20 PM Mayuri Bora <mayu219 at tezu.ernet.in> wrote:
>
>> I am still waiting for the reply.
>>
>> Thank You
>>
>>
>> > Dear QE user
>> >
>> > I am trying to interface wannier and QE with pw2wannier90.x. I am
>> getting
>> > continuous error in direct lattice mismatch. The output as shown
>> below-
>> >
>> > Spin CASE ( non-collinear )
>> >
>> > Wannier mode is: standalone
>> >
>> > -----------------
>> > *** Reading nnkp
>> > -----------------
>> >
>> > Checking info from wannier.nnkp file
>> >
>> > Something wrong!
>> > rlatt(i,j) = 8.335061334110377E-002 at(i,j)= 1.00000000000000
>> >
>> >
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> > Error in routine pw2wannier90 (4):
>> > Direct lattice mismatch
>> >
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >
>> > stopping ...
>> >
>> > I will be thankful if i get some help in this regard.
>> >
>> > regards
>> > Mayuri
>> >
>> >
>> > Mayuri Bora
>> > INSPIRE Fellow
>> > Advanced Functional Material Laboratory
>> > Tezpur University
>> > Napaam
>> > http://www.tezu.ernet.in/afml/
>> >
>> >
>> > * * * D I S C L A I M E R * * *
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>> > integrity of this e-mail message.
>> >
>>
>>
>> Mayuri Bora
>> INSPIRE Fellow
>> Advanced Functional Material Laboratory
>> Tezpur University
>> Napaam
>> http://www.tezu.ernet.in/afml/
>>
>>
>> * * * D I S C L A I M E R * * *
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>
> Message: 2
> Date: Tue, 1 Jun 2021 13:37:47 +0000
> From: ??? <minkyupark at ulsan.ac.kr>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] pw2wannier90 issue
> Message-ID: <EE5038A3-6EA4-4138-8FD5-7A3DCF66DED2 at ulsan.ac.kr>
> Content-Type: text/plain; charset="euc-kr"
>
> Dear Mayuri,
>
> Please try to use the tool ibrav2cell.x to convert the structure used in
> QE to that of Wannier90.
> You can find it from /PW/tools/
>
> HTH,
> ==================================================
> Minkyu Park
> Research Institute of Basic Sciences, University of Ulsan,
> 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
> minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
> +82-52-259-1473
> ==================================================
>
> On 1 Jun 2021, at 7:05 PM, Bikash Patra
> <bikash.patra at niser.ac.in<mailto:bikash.patra at niser.ac.in>> wrote:
>
> Dear Mayuri,
>
> The error means the lattice parameter you are using in your quantum
> espresso scf or nscf file is
> not the same as that of your .win file. Check also the unit whether you
> are using Bohr or Angstrom.
>
>
> Bikash Patra,
> NISER, Bhubaneswar.
>
> On Tue, Jun 1, 2021 at 3:20 PM Mayuri Bora
> <mayu219 at tezu.ernet.in<mailto:mayu219 at tezu.ernet.in>> wrote:
> I am still waiting for the reply.
>
> Thank You
>
>
>> Dear QE user
>>
>> I am trying to interface wannier and QE with pw2wannier90.x. I am
>> getting
>> continuous error in direct lattice mismatch. The output as shown below-
>>
>> Spin CASE ( non-collinear )
>>
>> Wannier mode is: standalone
>>
>> -----------------
>> *** Reading nnkp
>> -----------------
>>
>> Checking info from wannier.nnkp file
>>
>> Something wrong!
>> rlatt(i,j) = 8.335061334110377E-002 at(i,j)= 1.00000000000000
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine pw2wannier90 (4):
>> Direct lattice mismatch
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>>
>> I will be thankful if i get some help in this regard.
>>
>> regards
>> Mayuri
>>
>>
>> Mayuri Bora
>> INSPIRE Fellow
>> Advanced Functional Material Laboratory
>> Tezpur University
>> Napaam
>> http://www.tezu.ernet.in/afml/
>>
>>
>> * * * D I S C L A I M E R * * *
>> This e-mail may contain privileged information and is intended solely
>> for
>> the individual named. If you are not the named addressee you should not
>> disseminate, distribute or copy this e-mail. Please notify the sender
>> immediately by e-mail if you have received this e-mail in error and
>> destroy it from your system. Though considerable effort has been made to
>> deliver error free e-mail messages but it can not be guaranteed to be
>> secure or error-free as information could be intercepted, corrupted,
>> lost,
>> destroyed, delayed, or may contain viruses. The recipient must verify
>> the
>> integrity of this e-mail message.
>>
>
>
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
> * * * D I S C L A I M E R * * *
> This e-mail may contain privileged information and is intended solely for
> the individual named. If you are not the named addressee you should not
> disseminate, distribute or copy this e-mail. Please notify the sender
> immediately by e-mail if you have received this e-mail in error and
> destroy it from your system. Though considerable effort has been made to
> deliver error free e-mail messages but it can not be guaranteed to be
> secure or error-free as information could be intercepted, corrupted, lost,
> destroyed, delayed, or may contain viruses. The recipient must verify the
> integrity of this e-mail message.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu<http://www.max-centre.eu/>)
> users mailing list
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> _______________________________________________
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> ------------------------------
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> Message: 3
> Date: Wed, 2 Jun 2021 11:22:03 +0900
> From: Minkyu Park <minkyu.park at simulation.re.kr>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] [EVENT] International Workshop on Computer-Aided
> Materials Discovery
> Message-ID: <0BB9F254-97B5-4742-A642-4BA2813188C5 at simulation.re.kr>
> Content-Type: text/plain; charset="utf-8"
>
> Dear colleagues,
>
>
> Virtual Lab successfully have held first week (?Automation") of
> international workshop on Computer-Aided Materials Discovery.
>
> More than 800 people registered and around 300 people attended yesterday.
> Special thanks to Prof. Nicola, Seungwu and Kristian.
>
>
>
> Next week, we are going to discuss about ?Data-Driven Research" with
> pioneers. Prof. Claudia, Gian-Marco, Stefano and Dr. Jain will give a
> talk.
>
> This workshop is FREE but PRE-REGISTERED RESEARCHER ONLY (NO RECORDING
> PROVIDED TO UNREGISTERED ONE). Don?t hesitate register here!!
>
> https://www.materialssquare.com/workshop
>
>
> Week 2 (Data-Driven Research) :
>
> June 3, 09:00 ? 13:00 (PDT, San Francisco) <> June 3, 18:00 ? 22:00
> (CEST, Paris)
>
>
> (B-1) Claudia Draxl (Humboldt) :
>
> ?From Data to Knowledge?
>
> (B-2) Gian-Marco Rignanese (UCLouvain) :
>
> ?Materials Informatics: The Combined Power of High-Throughput ab Initio
> Calculations and Machine Learning?
>
> (B-3) Stefano Curtarolo (Duke) :
>
> ?To Mix or Not to Mix? Addressing Tangible Problems with Entropy
> Descriptors?
>
> (B-4) Anubhav Jain (LBL) :
>
> ?Conducting and Enabling Data-Driven Research through the Materials
> Project?
>
> https://www.materialssquare.com/workshop
>
>
>
> Minkyu Park, Ph. D.
> Vice President
> Virtual Lab. Inc. 1716, 49 Achasan-ro 17-gil, Seongdong-gu, Seoul,
> Republic of Korea
> Tel : +82-2-3293-0204, Mobile : +82-10-9164-7073, E-mail :
> minkyu.park at simulation.re.kr
>
>
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> End of users Digest, Vol 167, Issue 2
> *************************************
>
Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/
* * * D I S C L A I M E R * * *
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