[QE-users] Problem with hp.x for f-metals
Timrov Iurii
iurii.timrov at epfl.ch
Mon Jul 27 10:29:33 CEST 2020
Dear Abhirup,
> calculation = 'relax'
The HP code must be run after a SCF calculation, i.e. calculation = 'scf'.
> input_dft = 'PBE'
No need to specify this in the input
> degauss = 0.05
This is too large, try degauss = 0.02
> conv_thr = 1.0D-6
This is too large, try e.g. conv_thr = 1.0D-10
> diago_thr_init = 1e-08
I suggest to remove this, and the default will be used
> diagonalization = 'cg'
I would not use this, try diagonalization = 'david'
> ce_srl_gga.upf
I do not know this pseudopotential. Is it good? Where did you take it from? I suggest to have a look here: https://www.materialscloud.org/discover/sssp/table/efficiency
Finally, I suggest to try the QE input generator: https://www.materialscloud.org/work/tools/qeinputgenerator
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 7:41:52 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with hp.x for f-metals
Hi Iurii,
Thanks for your prompt reply. Here they are:
1.PW<http://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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Abhirup Patra <abhirupp at sas.upenn.edu<mailto: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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