[QE-users] Hubbard Parameters Calculation
Victor Odari
vodari at mmust.ac.ke
Tue Apr 18 22:36:05 CEST 2023
Dear Iurii,
Thank you for the information.
Kind regards,
Victor
*-----------------------------------------------------------------------------------------------------------------------------------------------*
*Benjamin Victor Odari, PhD*
*Solar Energy Materials Research*
*Department of Physics*
*Masinde Muliro University of Science and Technology*
*P.O Box 190 - 50100*
*KAKAMEGA*
*KENYA*
*+254 723 927 357*
*+254 753 927 310*
*vodari at mmust.ac.ke <vodari at mmust.ac.ke> *
*odarivyc at gmail.com <odarivyc at gmail.com> *
*http://www.mrsk.or.ke/ <http://www.mrsk.or.ke/>*
On Tue, Apr 18, 2023 at 1:24 AM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:
> Dear Victor,
>
>
> The new Hubbard input syntax has been introduced in QE v7.1. Since you are
> using an older version of QE, the HUBBARD card is ignored. I recommend to
> use the latest version of QE (v7.2).
>
>
> Regards,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Senior Research Scientist
> Theory and Simulation of Materials (THEOS)
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Victor Odari <vodari at mmust.ac.ke>
> *Sent:* Tuesday, April 18, 2023 9:04:26 AM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] Hubbard Parameters Calculation
>
> Hi,
>
> I am running a DFT+U calculation using the input file below and the
> Hubbard Card has been ignored. Is there anything wrong with my file that I
> haven't noticed or QE 6.5 does not implement the HP calculation as
> described?
> Please help.
>
> Warning: card HUBBARD {ORTHO-ATOMIC} ignored
> Warning: card U CO1-3D 0.0001 ignored
> Warning: card U CO2-3D 0.0001 ignored
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='CoO'
> pseudo_dir = './pseudo'
> outdir='./'
> verbosity='high'
> /
> &system
> ibrav = 0,
> celldm(1) = 8.00,
> nat = 4,
> ntyp = 3,
> ecutwfc = 35.0
> ecutrho = 280.0
> nspin = 2
> starting_magnetization(1) = 0.5,
> starting_magnetization(2) = -0.5,
> occupations = 'smearing',
> smearing = 'mv',
> degauss = 0.02
> /
> &electrons
> conv_thr = 1.d-10
> /
> ATOMIC_SPECIES
> Co1 58.933194 Co.pbesol-spn-kjpaw_psl.0.3.1.UPF
> Co2 58.933194 Co.pbesol-spn-kjpaw_psl.0.3.1.UPF
> O 15.999 O.pbesol-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS {crystal}
> Co1 0.00000000 0.00000000 0.00000000
> Co2 0.50000000 0.50000000 0.50000000
> O 0.25000000 0.25000000 0.25000000
> O 0.75000000 0.75000000 0.75000000
> CELL_PARAMETERS {alat}
> 0.570726115 0.570726115 1.031099100
> 0.570726115 1.031099100 0.570726115
> 1.031099100 0.570726115 0.570726115
> K_POINTS {automatic}
> 3 3 3 0 0 0
> HUBBARD {ortho-atomic}
> U Co1-3d 0.0001
> U Co2-3d 0.0001
>
>
> Regards,
> Victor
>
> *-----------------------------------------------------------------------------------------------------------------------------------------------*
> *Benjamin Victor Odari, PhD*
> *Solar Energy Materials Research*
> *Department of Physics*
> *Masinde Muliro University of Science and Technology*
> *P.O Box 190 - 50100*
> *KAKAMEGA*
> *KENYA*
>
> *+254 723 927 357*
> *+254 753 927 310*
> *vodari at mmust.ac.ke <vodari at mmust.ac.ke> *
>
> *odarivyc at gmail.com <odarivyc at gmail.com> *
>
> *http://www.mrsk.or.ke/ <http://www.mrsk.or.ke/>*
>
>
> Masinde Muliro University of Science and Technology | P.O Box 190 - 50100,
> Kakamega, Kenya
> Tel: 056 31375 | Email: info at mmust.ac.ke | Website: www.mmust.ac.ke
> ------------------------------
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