[QE-users] Problem with hp.x for f-metals
Abhirup Patra
abhirupp at sas.upenn.edu
Sat Jul 25 07:41:52 CEST 2020
Hi Iurii,
Thanks for your prompt reply. Here they are:
1.PW
------------------------------------------------------
&CONTROL
title = 'POSCAR_Ce_alpha_supercell'
calculation = 'relax'
restart_mode = 'from_scratch'
outdir = './'
pseudo_dir = './'
prefix = 'POSCAR_Ce_alpha_supercell'
verbosity = 'high'
etot_conv_thr = 0.0001
forc_conv_thr = 0.001
nstep = 400
tprnfor = .true.
/
&SYSTEM
ibrav = 0
nat = 32
ntyp = 1
input_dft = 'PBE'
ecutwfc = 80
ecutrho = 320
lda_plus_u = .true.,
lda_plus_u_kind = 0,
! U_projection_type = 'atomic',
Hubbard_U(1) = 2.00
occupations = 'smearing',
smearing = 'gaussian' ,
degauss = 0.05
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-6
diago_thr_init = 1e-08
mixing_mode = 'local-TF'
mixing_beta = 0.7
diagonalization = 'cg'
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Ce 140.11600000 ce_srl_gga.upf
ATOMIC_POSITIONS crystal
Ce 0.00000000000000 0.00000000000000 0.00000000000000
Ce 0.00000000000000 0.00000000000000 0.50000000000000
Ce 0.00000000000000 0.50000000000000 0.00000000000000
Ce 0.00000000000000 0.50000000000000 0.50000000000000
Ce 0.50000000000000 0.00000000000000 0.00000000000000
Ce 0.50000000000000 0.00000000000000 0.50000000000000
Ce 0.50000000000000 0.50000000000000 0.00000000000000
Ce 0.50000000000000 0.50000000000000 0.50000000000000
Ce 0.00000000000000 0.25000000000000 0.25000000000000
Ce 0.00000000000000 0.25000000000000 0.75000000000000
Ce 0.00000000000000 0.75000000000000 0.25000000000000
Ce 0.00000000000000 0.75000000000000 0.75000000000000
Ce 0.50000000000000 0.25000000000000 0.25000000000000
Ce 0.50000000000000 0.25000000000000 0.75000000000000
Ce 0.50000000000000 0.75000000000000 0.25000000000000
Ce 0.50000000000000 0.75000000000000 0.75000000000000
Ce 0.25000000000000 0.00000000000000 0.25000000000000
Ce 0.25000000000000 0.00000000000000 0.75000000000000
Ce 0.25000000000000 0.50000000000000 0.25000000000000
Ce 0.25000000000000 0.50000000000000 0.75000000000000
Ce 0.75000000000000 0.00000000000000 0.25000000000000
Ce 0.75000000000000 0.00000000000000 0.75000000000000
Ce 0.75000000000000 0.50000000000000 0.25000000000000
Ce 0.75000000000000 0.50000000000000 0.75000000000000
Ce 0.25000000000000 0.25000000000000 0.00000000000000
Ce 0.25000000000000 0.25000000000000 0.50000000000000
Ce 0.25000000000000 0.75000000000000 0.00000000000000
Ce 0.25000000000000 0.75000000000000 0.50000000000000
Ce 0.75000000000000 0.25000000000000 0.00000000000000
Ce 0.75000000000000 0.25000000000000 0.50000000000000
Ce 0.75000000000000 0.75000000000000 0.00000000000000
Ce 0.75000000000000 0.75000000000000 0.50000000000000
K_POINTS automatic
2 2 2 0 0 0
CELL_PARAMETERS {bohr}
18.23207773008069 0.00000000000000 0.00000000000000
0.00000000000000 18.23207773008069 0.00000000000000
0.00000000000000 0.00000000000000 18.23207773008069
2. HP
----------------------------------------------------
&inputhp
prefix = 'POSCAR_Ce_alpha_supercell',
outdir = './',
nq1 = 2, nq2 = 2, nq3 = 2,
conv_thr_chi = 1.0d-05,
thresh_init = 1.0d-10
niter_max = 400
iverbosity = 2
perturb_only_atom(1) = .true.
/
I hope this will be of help.
Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania
On Sat, Jul 25, 2020 at 1:25 AM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
> Could you provide the input and output files for PW and HP calculations?
>
> Greetings,
> Iurii
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> 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
> Abhirup Patra <abhirupp at sas.upenn.edu>
> *Sent:* Saturday, July 25, 2020 6:20:09 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Problem with hp.x for f-metals
>
> Hello,
>
> I am trying to compute Hubbard U using hp.x for Cerium, however, it seems
> that after few iterations the code stopped with the following message:
>
> atom # 1 q point # 1 iter # 395
> Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07
>
> WARNING: The Fermi energy shift is too big!
> This may happen in two cases:
> 1. The DOS at the Fermi level is too small:
> DOS(E_Fermi) = 0.1303E+04
> This means that most likely the system has a gap,
> and hence it should NOT be treated as a metal
> (otherwise numerical instabilities will appear).
> 2. Numerical instabilities due to too low cutoff
> for hard pseudopotentials.
>
> Stopping...
>
> Any help would be appreciated.
>
> Best,
> Abhirup
>
>
> ----------------------------------------------------------------------------------------------
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
> _______________________________________________
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