[QE-users] optical properties with ultra-soft pseudopotential
Banhi Chatterjee
banhi.chatterjee at uni-due.de
Fri Feb 16 19:01:58 CET 2024
Dear users,
I am interested in calculating the optical properties using epsilon.x.
I have a spin-polarized system with spin-orbit coupling. I understood
that
epsilon.x works only with norm-conserving pseudo-potentials. My question
is
does it also work with the ultra-soft fully relativistic
pseudopotential?
Is there also some other utility to calculate the interband optical
transition
matrix elements?
Another question is does the Hubbard U also work for fully relativistic
pseudopotential?
So can I perform a DFT+U+SOC calculation?
Thanks a lot for answering.
Regards
Banhi
---
Dr. Banhi Chatterjee
Post doctoral researcher
On 16.02.2024 12:00, users-request at lists.quantum-espresso.org wrote:
> Send users mailing list submissions to
> users at lists.quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> https://lists.quantum-espresso.org/mailman/listinfo/users
> or, via email, send a message with subject or body 'help' to
> users-request at lists.quantum-espresso.org
>
> You can reach the person managing the list at
> users-owner at lists.quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of users digest..."
>
>
> Today's Topics:
>
> 1. Error compiling QE 7.3 (Federico Verdicchio)
> 2. Re: Error compiling QE 7.3 (Paolo Giannozzi)
> 3. Re: Error compiling QE 7.3 (Federico Verdicchio)
> 4. under estimate the bandgap in Quantum espresso
> (PRASAD SANKALPA WANNINAYAKA)
> 5. Re: [Probelm] Error in routine natomwfc_per_atom (1): m_start
> > m_end (Paolo Giannozzi)
> 6. Changing q2r.x and loto_2d default values in Thermo_pw.x
> (Sitangshu Bhattacharya)
> 7. Si.scf (wangzongyi at mail.ustc.edu.cn)
> 8. Fwd: under estimate the bandgap in Quantum espresso
> (PRASAD SANKALPA WANNINAYAKA)
> 9. Re: Si.scf (Laurent Pizzagalli)
> 10. Re: Fwd: under estimate the bandgap in Quantum espresso
> (Giovanni Cantele)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 15 Feb 2024 12:27:21 +0100
> From: Federico Verdicchio <federico.verdicchio at unicam.it>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Error compiling QE 7.3
> Message-ID:
> <CAE_mnKODD-+JMsmaevhc5SEySZ6a5H9192_9PSzOp5oCqHNEXQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
> I'm pretty new to QE and Unix environment in general.
> Wanting to explore QE I downloaded the source code from their site. The
> configuration was successful but when trying to compile the program
> with
> make I get this error:
> *Initialised empty Git repository in /home/qe/external/lapack/.git/
> usage:
> git remote add [<options>] <name> <url> -f, --fetch fetch the remote
> branches --tags import all tags and associated objects when fetching or
> do
> not fetch any tag at all (--no-tags) -t, --track <branch> branch(es) to
> track -m, --master <branch> master branch --mirror[=(push|fetch)] set
> up
> remote as a mirror to push to or fetch from *
>
> *fatal: 'origin' does not appear to be a git repository *
> *fatal: Could not read from remote repository. **Please make sure you
> have
> the correct access rights and the repository exists. *
>
> *fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD'
> cannot be
> created from it *
> *make[1]: *** [extlibs_makefile:23: liblapack] Error 128 make[1]:
> Leaving
> directory '/home/qe/install' make: *** [Makefile:228: liblapack] Error
> 2*
> I tried on a windows machine using minGW/msys2, with a VM, and on a
> Linux
> machine running Ubuntu.
> Does anyone know How to solve this? Thank you so much!
>
> With regards,
> Federico
>
> --
> *Federico Verdicchio *
> *Ph.D. in Chemical Sciences*
> *School of Science and Technology - Chemistry Division*
> *Via S. Agostino, 1*
> *62032 Camerino (MC)*
> *Italy*
> *Phone: +39 334 2758061*
>
> --
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240215/a74d1156/attachment-0001.html>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 15 Feb 2024 12:54:55 +0100
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> Federico Verdicchio <federico.verdicchio at unicam.it>
> Subject: Re: [QE-users] Error compiling QE 7.3
> Message-ID: <b05e92b5-7b1f-44dd-bf40-6d7a048e1c13 at uniud.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> If you type "git --version" what do you get?
>
> Paolo
>
> On 2/15/24 12:27, Federico Verdicchio wrote:
>>
>> Non si ricevono spesso messaggi di posta elettronica da
>> federico.verdicchio at unicam.it. Informazioni sul perch? ? importante
>> <https://aka.ms/LearnAboutSenderIdentification>
>>
>>
>> Dear All,
>> I'm pretty new to QE and Unix environment in general.
>> Wanting to explore QE I downloaded the source code from their site.
>> The
>> configuration was successful?but when trying to compile the program
>> with
>> make I get this error:
>> /Initialised empty Git repository in
>> /home/qe/external/lapack/.git/?usage: git remote add [<options>]
>> <name>
>> <url>?-f, --fetch fetch the remote branches?--tags import all tags and
>> associated objects when fetching?or do not fetch any tag at all
>> (--no-tags)?-t, --track <branch> branch(es) to track?-m, --master
>> <branch>?master branch?--mirror[=(push|fetch)]?set up remote as a
>> mirror
>> to push to or fetch from /
>> /fatal: 'origin' does not appear to be a git repository
>> //fatal: Could not read from remote repository.
>> //Please make sure you have the correct access rights?and the
>> repository
>> exists. /
>> /fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD'
>> cannot
>> be created from it
>> //make[1]: *** [extlibs_makefile:23: liblapack] Error 128
>> make[1]: Leaving directory '/home/qe/install'?make: *** [Makefile:228:
>> liblapack] Error 2/
>> I tried on a windows machine using minGW/msys2, with a VM, and on a
>> Linux machine running Ubuntu.
>> Does anyone know How to solve this? Thank you so much!
>>
>> With regards,
>> Federico
>>
>> --
>> /Federico Verdicchio /
>> /Ph.D. in Chemical Sciences/
>> /School of Science and Technology - Chemistry Division/
>> /Via S. Agostino, 1/
>> /62032 Camerino (MC)/
>> /Italy/
>> /Phone: +39 334 2758061/
>> /
>> /
>> /
>> /
>>
>>
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Paolo Giannozzi, Dipartimento Scienze Matematiche Informatiche e
> Fisiche
> Univ. Udine, Via delle Scienze 208, 33100 Udine, Italy, tel.
> 0432-558216
> Web: https://physicslab.uniud.it/persone/paolo-giannozzi
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 15 Feb 2024 15:29:29 +0100
> From: Federico Verdicchio <federico.verdicchio at unicam.it>
> To: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error compiling QE 7.3
> Message-ID:
> <CAE_mnKOsqJ=sQ+zdi2r6oA22tChuhMxNoV6UKbiM4z3A98zKkg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> The output of "git --version" is:
> git version 2.34.1
>
>
> Il giorno gio 15 feb 2024 alle ore 12:55 Paolo Giannozzi <
> paolo.giannozzi at uniud.it> ha scritto:
>
>> If you type "git --version" what do you get?
>>
>> Paolo
>>
>> On 2/15/24 12:27, Federico Verdicchio wrote:
>> >
>> > Non si ricevono spesso messaggi di posta elettronica da
>> > federico.verdicchio at unicam.it. Informazioni sul perch? ? importante
>> > <https://aka.ms/LearnAboutSenderIdentification>
>> >
>> >
>> > Dear All,
>> > I'm pretty new to QE and Unix environment in general.
>> > Wanting to explore QE I downloaded the source code from their site. The
>> > configuration was successful but when trying to compile the program with
>> > make I get this error:
>> > /Initialised empty Git repository in
>> > /home/qe/external/lapack/.git/ usage: git remote add [<options>] <name>
>> > <url> -f, --fetch fetch the remote branches --tags import all tags and
>> > associated objects when fetching or do not fetch any tag at all
>> > (--no-tags) -t, --track <branch> branch(es) to track -m, --master
>> > <branch> master branch --mirror[=(push|fetch)] set up remote as a mirror
>> > to push to or fetch from /
>> > /fatal: 'origin' does not appear to be a git repository
>> > //fatal: Could not read from remote repository.
>> > //Please make sure you have the correct access rights and the repository
>> > exists. /
>> > /fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD' cannot
>> > be created from it
>> > //make[1]: *** [extlibs_makefile:23: liblapack] Error 128
>> > make[1]: Leaving directory '/home/qe/install' make: *** [Makefile:228:
>> > liblapack] Error 2/
>> > I tried on a windows machine using minGW/msys2, with a VM, and on a
>> > Linux machine running Ubuntu.
>> > Does anyone know How to solve this? Thank you so much!
>> >
>> > With regards,
>> > Federico
>> >
>> > --
>> > /Federico Verdicchio /
>> > /Ph.D. in Chemical Sciences/
>> > /School of Science and Technology - Chemistry Division/
>> > /Via S. Agostino, 1/
>> > /62032 Camerino (MC)/
>> > /Italy/
>> > /Phone: +39 334 2758061/
>> > /
>> > /
>> > /
>> > /
>> >
>> >
>> >
>> > _______________________________________________
>> > The Quantum ESPRESSO community stands by the Ukrainian
>> > people and expresses its concerns about the devastating
>> > effects that the Russian military offensive has on their
>> > country and on the free and peaceful scientific, cultural,
>> > and economic cooperation amongst peoples
>> > _______________________________________________
>> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> > users mailing list users at lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> --
>> Paolo Giannozzi, Dipartimento Scienze Matematiche Informatiche e
>> Fisiche
>> Univ. Udine, Via delle Scienze 208, 33100 Udine, Italy, tel.
>> 0432-558216
>> Web: https://physicslab.uniud.it/persone/paolo-giannozzi
>>
>
>
> --
> *Federico Verdicchio *
> *Ph.D. in Chemical Sciences*
> *School of Science and Technology - Chemistry Division*
> *Via S. Agostino, 1*
> *62032 Camerino (MC)*
> *Italy*
> *Phone: +39 334 2758061*
>
> --
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240215/a2dee94e/attachment-0001.html>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 15 Feb 2024 20:06:56 +0530
> From: PRASAD SANKALPA WANNINAYAKA <2019s17502 at stu.cmb.ac.lk>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] under estimate the bandgap in Quantum espresso
> Message-ID:
> <CAM8UYSjt4iFspFaSMtGxpEtLxnyy6H97dO4NA=k9x6qgQ=jaCg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I am studying the electronic properties of FeTiO3 using QE when
> calculating
> the band structure using 'bands.x' calculation. I obtained the bandgap
> as
> 0.01eV but according to references that value is 2.54 eV. i need to
> know
> why this is happening.
>
> --
>
>
> The information of this email is
> confidential. If you have received it by
> error, please inform us by email and
> then delete the message. It is illegal
> to disclose the contents of this message
> to anyone. The integrity or
> security of this email cannot be guaranteed over
> the Internet.? Therefore,
> the
> sender/university will not be responsible for any damage caused by this
> email.
>
> SINHALA <https://cmb.ac.lk/email-policy/sinhala#disclaimer>?| TAMIL
> <https://cmb.ac.lk/email-policy/tamil#disclaimer>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240215/78dddc63/attachment-0001.html>
>
> ------------------------------
>
> Message: 5
> Date: Thu, 15 Feb 2024 19:42:54 +0100
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> ??? <dydtlr5506 at gm.gist.ac.kr>
> Subject: Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom
> (1): m_start > m_end
> Message-ID: <f9754c22-0dfc-49ad-90a3-d5f4d55aef86 at uniud.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Your Ti and O pseudopotential files do not contain atomic
> wavefunctions.
> When using Hubbard U with the "ortho-atomic" option, atomic
> wavefunctions are required, also on atoms without a Hubbard U term, I
> think. With "atomic" option, it should work.
>
> Paolo
>
> On 14/02/2024 07:22, ??? wrote:
>>
>> Non si ricevono spesso messaggi di posta elettronica da
>> dydtlr5506 at gm.gist.ac.kr. Informazioni sul perch? ? importante
>> <https://aka.ms/LearnAboutSenderIdentification>
>>
>>
>>
>> Hello all~
>>
>> I'm now calculating the "vc-relax" of EuTiO3 material using Scalar
>> relativistic pseudopotentials. This material is antiferromanetic since
>> Eu atoms consist of up & down magnetization uniformly.
>>
>> Recently, the problem occured while calculating "vc-relax" . The error
>> message is as follows:
>>
>> --------------------------------------------------------------------
>>
>> Error in routine natomwfc_per_atom (1):
>>
>> m_start > m_end
>>
>> --------------------------------------------------------------------
>>
>> I don't know how to solve this problem. Although I searched the
>> internet
>> to solve this problem, I couldn't find appropriate solution.
>>
>> Please help me.
>>
>> Thank you.
>>
>> P.S? ? ?I attach Input file("scf.in") & Output one("stdout.txt").
>>
>>
>>
>> Yongsik Lym
>>
>> Gwangju Institute Science & Technology.
>>
>> ------------------------------------------------------------------------
>> *?? ??:* ???
>> *?? ??:* 2024? 2? 14? ??? ?? 3:17
>> *?? ??:* users at lists.quantum-espresso.org
>> <users at lists.quantum-espresso.org>
>> *??:* [Probelm] Error in routine natomwfc_per_atom (1): m_start >
>> m_end
>>
>> Hello all~
>>
>> I'm now calculating the "vc-relax" of EuTiO3 material using Scalar
>> relativistic pseudopotentials. This material is antiferromanetic since
>> Eu atoms consist of up & down magnetization uniformly.
>>
>> Recently, the problem occured while calculating "vc-relax" . The error
>> message is as follows:
>>
>> --------------------------------------------------------------------
>>
>> Error in routine natomwfc_per_atom (1):
>>
>> m_start > m_end
>>
>> --------------------------------------------------------------------
>>
>> I don't know how to solve this problem. Although I searched the
>> internet
>> to solve this problem, I couldn't find appropriate solution.
>>
>> Please help me.
>>
>> Thank you.
>>
>> Yongsik Lym
>>
>> Gwangju Institute Science & Technology.
>>
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>
> ------------------------------
>
> Message: 6
> Date: Fri, 16 Feb 2024 13:17:03 +0530
> From: Sitangshu Bhattacharya <sitangshu at iiita.ac.in>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Changing q2r.x and loto_2d default values in
> Thermo_pw.x
> Message-ID:
> <CAP4UGx4o=k+3fMR83MEcuM_cWxPeEvAxMAu9ZPwsqp+nA1LXKQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Thermo_pw/Phonon users,
>
> I am working with Thermo_pw version 1.5 compatible to QE 6.7 Max. Can
> anyone let me know how can I manually set:
> zasr='crystal',
> loto_2d=.true.,
> while doing a 'mur_lc_t' calculation using thermo_pw.x. It appears to
> me
> that the default value of q2r.x for thermo_pw is 'simple'. The
> manual/tutorial files of thermo_pw do not say how to change the default
> values like the above ones.
>
> With regards,
> **********************************************
> Sitangshu Bhattacharya (??????? ??????????), Ph.D
> Assistant Professor,
> Room No. 2221, CC-1,
> Electronic Structure Theory Group,
> Department of Electronics and Communication Engineering,
> Indian Institute of Information Technology-Allahabad
> Uttar Pradesh 211 012
> India
> Telephone: 91-532-2922000 Extn.: 2131
> Web-page: http://profile.iiita.ac.in/sitangshu/
> Institute: http://www.iiita.ac.in/
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240216/4ac32f25/attachment-0001.html>
>
> ------------------------------
>
> Message: 7
> Date: Fri, 16 Feb 2024 17:35:13 +0800 (GMT+08:00)
> From: wangzongyi at mail.ustc.edu.cn
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Si.scf
> Message-ID:
> <6db21b59.54d19.18db1452016.Coremail.wangzongyi at mail.ustc.edu.cn>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all
> I am new to QE, I have just tried to test my first calculation file by
> using QE6.6. However, the program broke down, I don't what happened,
> could you please help me?
>
>
> my input file is
> &CONTROL
> calculation='scf',
> restart_mode='from_scratch',
> prefix='si',
> pseudo_dir='./'
> outdir='../tmp/',
> /
> &SYSTEM
> ibrav=2,
> celldm(1)=10.2625,
> nat=2,
> ntyp=1,
> ecutwfc=60.0,
> ecutrho=720.0,
> /
> &ELECTRONS
> mixing_beta=0.7,
> conv_thr=1d-8
> /
> ATOMIC_SPECIES
> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS(alat)
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS automatic
> 4 4 4 1 1 1
>
>
> and the pseudopotential I choose is Si.pbe-n-rrkjus_psl.1.0.0.UPF
>
>
> the final result is
> Error in routine init_pos (1):
> atomic position info missing
> and more information is in the following file.
>
>
> Could you please help me?
>
>
> Thank you very much
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240216/d2f710ed/attachment-0001.html>
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: Si.scf.out
> Type: application/octet-stream
> Size: 17118 bytes
> Desc: not available
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240216/d2f710ed/attachment-0001.obj>
>
> ------------------------------
>
> Message: 8
> Date: Fri, 16 Feb 2024 15:10:52 +0530
> From: PRASAD SANKALPA WANNINAYAKA <2019s17502 at stu.cmb.ac.lk>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Fwd: under estimate the bandgap in Quantum
> espresso
> Message-ID:
> <CAM8UYSjkqTOBkTzPE02OEf4sBpi6B7gCpUm9UdkezAQ7VnZ9cw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users,
> I am studying the electronic properties of FeTiO3 using QE when
> calculating
> the band structure using 'bands.x' calculation. I obtained the bandgap
> as
> 0.01eV but according to references that value is 2.54 eV. i need to
> know
> why this is happening.
>
> Thank you
> Best regards
> Prasad Sankalpa
> Physics Undergraduate
>
> --
>
>
> The information of this email is
> confidential. If you have received it by
> error, please inform us by email and
> then delete the message. It is illegal
> to disclose the contents of this message
> to anyone. The integrity or
> security of this email cannot be guaranteed over
> the Internet.? Therefore,
> the
> sender/university will not be responsible for any damage caused by this
> email.
>
> SINHALA <https://cmb.ac.lk/email-policy/sinhala#disclaimer>?| TAMIL
> <https://cmb.ac.lk/email-policy/tamil#disclaimer>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240216/f934d7b9/attachment-0001.html>
>
> ------------------------------
>
> Message: 9
> Date: Fri, 16 Feb 2024 10:51:56 +0100
> From: Laurent Pizzagalli <laurent.pizzagalli at univ-poitiers.fr>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Si.scf
> Message-ID: <4ea0c448-2656-477a-8bfc-982e44031ba9 at univ-poitiers.fr>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Dear ???
>
> I believe you should write "ATOMIC_POSITIONS alat"? instead of
> "ATOMIC_POSITIONS(alat)"
>
> HTH,
>
> L.
>
>
> On 16/02/2024 10:35, wangzongyi via users wrote:
>> Dear all
>> I am new to QE, I have just tried to test my first calculation file by
>> using QE6.6. However, the program broke down, I don't what happened,
>> could you please help me?
>>
>> my input file is
>> &CONTROL
>> calculation='scf',
>> restart_mode='from_scratch',
>> prefix='si',
>> pseudo_dir='./'
>> outdir='../tmp/',
>> /
>> &SYSTEM
>> ibrav=2,
>> celldm(1)=10.2625,
>> nat=2,
>> ntyp=1,
>> ecutwfc=60.0,
>> ecutrho=720.0,
>> /
>> &ELECTRONS
>> mixing_beta=0.7,
>> conv_thr=1d-8
>> /
>> ATOMIC_SPECIES
>> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
>> ATOMIC_POSITIONS(alat)
>> Si? 0.00? 0.00? 0.00
>> Si? 0.25? 0.25? 0.25
>> K_POINTS automatic
>> 4 4 4 1 1 1
>>
>> and the pseudopotential I choose is Si.pbe-n-rrkjus_psl.1.0.0.UPF
>>
>> the final result is
>> ? Error in routine init_pos (1):
>> ? ? ?atomic position info missing
>> and more information is in the following file.
>>
>> Could you please help me?
>>
>> Thank you very much
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> ,,, __,
> /'^'\ |__|
> ( o o ) |
> --------------------------------------------------oOOO--(_)--OO|o------
> <Laurent.Pizzagalli at univ-poitiers.fr>
> http://laurent.pizzagalli.free.fr/ Tel +33 549 49 74 99
> ------------------------------------------ Fax +33 549 49 66 92
> Institut P'
> Departement de Physique et de M?canique des Mat?riaux
> CNRS UPR 3346
> Universit? de Poitiers
> SP2MI
> TSA 41123 .oooO
> 86073 Poitiers Cedex 9, FRANCE ( ) Oooo.
> ----------------------------------------------------\ (----( )-------
> \_) ) /
> (_/
>
>
>
> ------------------------------
>
> Message: 10
> Date: Fri, 16 Feb 2024 11:35:48 +0100
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Fwd: under estimate the bandgap in Quantum
> espresso
> Message-ID:
> <CAG=KO1EQkykO-6LB2C-e0SYz1yYFM6_EHL4-ZVnv2AgL02HmSA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear
> Prasad, there are not sufficient data to understand what's happening.
>
> 1) DFT systematically underestimates band gaps, to what extent depends
> on
> the material. If this is the case there is nothing to do unless moving
> to
> other approximations that at least partially solve this problem
> (DFT+U,hybrid functionals,GW,....)
> 2) do the references you mention concern theoretical estimations within
> DFT
> or experimental data? While when comparing with experiments you
> might experient the limit of the previous point, whereas if you find
> other
> calculations, within the same level of approximation, you should find
> at
> least
> similar (if not equal) results
> 3) in the case you have reference calculations to compare with and
> there is
> no agreement, check your input geometry and unit cell (to understand if
> they
> are wrong) as well as the convergence parameters (Brillouin zone
> sampling,
> wave function cutoff, charge density cutoff if it applies, ....)
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno ven 16 feb 2024 alle ore 10:40 PRASAD SANKALPA WANNINAYAKA <
> 2019s17502 at stu.cmb.ac.lk> ha scritto:
>
>> Dear QE users,
>> I am studying the electronic properties of FeTiO3 using QE when
>> calculating the band structure using 'bands.x' calculation. I obtained
>> the
>> bandgap as 0.01eV but according to references that value is 2.54 eV. i
>> need
>> to know why this is happening.
>>
>> Thank you
>> Best regards
>> Prasad Sankalpa
>> Physics Undergraduate
>>
>> ------------------------------
>>
>> The information of this email is confidential. If you have received it
>> by
>> error, please inform us by email and then delete the message. It is
>> illegal
>> to disclose the contents of this message to anyone. The integrity or
>> security of this email cannot be guaranteed over the Internet.
>> Therefore,
>> the sender/university will not be responsible for any damage caused by
>> this
>> email.
>>
>> SINHALA <https://cmb.ac.lk/email-policy/sinhala#disclaimer> | TAMIL
>> <https://cmb.ac.lk/email-policy/tamil#disclaimer>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240216/158aabdf/attachment-0001.html>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
>
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 199, Issue 14
> **************************************
More information about the users
mailing list