[QE-users] How to add Hubbard U manifold labels to a PP?

[Iurii TIMROV]

Dear Chris,


I have fixed the code and now it should work: https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs


HTH


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 Christoph Wolf <wolf.christoph at qns.science>
Sent: Thursday, October 6, 2022 5:32:58 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii,

just a short follow-up: the error disappears (but I can't say if the resulting calculation will be any good) if I overwrite the 0.00 occupation with a small number, say 0.01 in the pseudo file directly. I tested this for this pseudo: Mg.pbe-spn-kjpaw_psl.1.0.0.UPF (3S^2 3P0 configuration)

if I apply a Hubbard U on 3s and 3p I will get the occupation error. If I try to overwrite the occupation of the 3p using

Hubbard_occ(1,1) = 2
Hubbard_occ(1,2) = 0.1

It does not work. But if I put the 0.1 directly in the pseudo

<PP_CHI.4 type="real" size="1129" columns="4" index="4" label="3P" l="1" occupation="0.100000000000000E+000" n="3"

It works. I wonder if I use Hubbard_occ correctly?

In this case I only had an Mg atom in a cell so there is no room for mistakes regarding atom indices etc.

&control
 calculation='scf',
 prefix='pwscf',
 pseudo_dir= '$PSEUDO_DIR',
 outdir = './tmp',
/
&system
  ibrav  = 1
  A      = 20
  nat    = 1
  ntyp   = 1
 ecutwfc = 60
 ecutrho = 600
 occupations ='smearing'
 smearing    = 'mv'
 degauss    = 0.005
 nspin =2
 starting_magnetization(1)=1.00
 hubbard_occ(1,1) = 2.0
 hubbard_occ(1,2) = 0.10
/
&electrons
 conv_thr=1.d-7,
 mixing_beta=0.3
 electron_maxstep=500
/
&IONS
/

ATOMIC_SPECIES
Mg  25.305   Mg.pbe-spn-kjpaw_psl.1.0.0.UPF


ATOMIC_POSITIONS (angstrom)
Mg 0.0000000000 0.0000000000 0.0000000000


K_POINTS {automatic}
1 1 1 0 0 0

HUBBARD ortho-atomic
U Mg-3S 9.0
U Mg-3P 1.0


--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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