[QE-users] Hubbard Parameters Calculation

[Iurii TIMROV]

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<mailto:vodari at mmust.ac.ke>

odarivyc at gmail.com<mailto:odarivyc at gmail.com>

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<mailto:info at mmust.ac.ke> | Website: www.mmust.ac.ke<http://www.mmust.ac.ke>
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