[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
imanbezzaoui at gmail.com
Fri Feb 4 11:57:17 CET 2022
Dear Iurii, Vahid
I'm using QE 6.6 version. here are the files input and for output has been
rejected by the list moderator because is big
///////
in pw.x
input scf :
&CONTROL
prefix='CuFe.hp',
calculation='scf', pseudo_dir='./', outdir='./', verbosity='high',
restart_mode='from_scratch',
disk_io = 'low',
wf_collect=.true.,
/
&SYSTEM
ibrav= 0, nat= 34, ntyp= 3,
nspin=2,
occupations = 'smearing'
smearing ='marzari-vanderbilt'
degauss=0.02
nspin = 2,
starting_magnetization(1) = 0.2
starting_magnetization(2) = 0.2
ecutwfc = 70.0
ecutrho= 600.0
lda_plus_u = .true.,
lda_plus_u_kind = 2,
U_projection_type = 'ortho-atomic',
Hubbard_V(32,32,1) = 1.d-8 ,Hubbard_V(33,33,1) = 1.d-8 ,
Hubbard_V(34,34,1) = 1.d-8 ,
nosym=.true.
noinv=.true.
/
&ELECTRONS
conv_thr = 1.d-10
mixing_beta = 0.3
diagonalization='david'
/
ATOMIC_SPECIES
Fe1 55.847 Cu.pbe-dn-rrkjus_psl.1.0.0.upf
Fe2 55.847 Cu.pbe-dn-rrkjus_psl.1.0.0.upf
Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.upf
CELL_PARAMETERS (angstrom)
5.1212380000 0.0000000000 0.0000000000
0.0000000000 8.8702440000 0.0000000000
0.0000000000 0.0000000000 12.5444190000
ATOMIC_POSITIONS (crystal)
Cu 0.2500000000 0.9166670000 0.1666670000 0 0
0
Cu 0.2500000000 0.4166670000 0.1666670000 0 0
0
Cu 0.7500000000 0.4166670000 0.1666670000 0 0
0
Cu 0.0000000000 0.6666670000 0.1666670000 0 0
0
Cu 0.5000000000 0.1666670000 0.1666670000 0 0
0
Cu 0.5000000000 0.6666670000 0.1666670000 0 0
0
Cu 0.0000000000 0.1666670000 0.1666670000 0 0
0
Cu 0.7500000000 0.9166670000 0.1666670000 0 0
0
Cu 0.0000000000 0.8333330000 0.3333330000 0 0
0
Cu 0.0000000000 0.3333330000 0.3333330000 0 0
0
Cu 0.2500000000 0.5833330000 0.3333330000 0 0
0
Cu 0.5000000000 0.3333330000 0.3333330000 0 0
0
Cu 0.2500000000 0.0833330000 0.3333330000 0 0
0
Cu 0.7500000000 0.0833330000 0.3333330000 0 0
0
Cu 0.7500000000 0.5833330000 0.3333330000 0 0
0
Cu 0.5000000000 0.8333330000 0.3333330000 0 0
0
Cu 0.0186146459 0.6757187426 0.4894671022
Cu 0.4813853541 0.6757187426 0.4894671022
Cu 0.2500000000 0.9194104087 0.5156917299
Cu 0.2500000000 0.4193714130 0.5156830410
Cu 0.7500000000 0.8970992169 0.4906283067
Cu 0.7500000000 0.3971156144 0.4906251897
Cu 0.4813794328 0.1756993119 0.4894751349
Cu 0.0186205672 0.1756993119 0.4894751349
Cu 0.2500000000 0.5884147298 0.6894479201
Cu 0.5162318097 0.3317516679 0.6916278051
Cu 0.5161958094 0.8317367558 0.6916421357
Cu -0.0162318097 0.3317516679 0.6916278051
Cu -0.0161958094 0.8317367558 0.6916421357
Cu 0.2500000000 0.0882875317 0.6894411462
Cu 0.7500000000 0.5813414755 0.6230409564
Cu 0.7500000000 0.0813011705 0.6230372971
Fe1 0.7500000000 0.0830455997 0.7990348510
Fe2 0.7500000000 0.5830889860 0.7990387688
K_POINTS {automatic}
2 2 1 0 0 0
//////
in hp.x
hp.in
&inputhp
prefix = 'CuFe.hp'
outdir = './'
nq1 = 1, nq2 = 1, nq3 = 1
iverbosity = 2
/
Le jeu. 3 févr. 2022 à 15:39, Vahid Askarpour <vh261281 at dal.ca> a écrit :
> Dear Iurii,
>
> Thank you for the clarification and the reference. It seems that I have
> much to learn.
>
> Cheers,
> Vahid
>
> On Feb 3, 2022, at 10:13 AM, Iurii TIMROV <iurii.timrov at epfl.ch> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> Dear Vahid,
>
> > I am getting large U parameters (~60 and 20eV) for the two species and
> am trying to figure out if these values are realistic or not.
>
> They are not!
>
> For closed-shell systems the U value is unphysically large: K. Yu and
> E.A. Carter, J. Chem. Phys. 140, 121105 (2014).
> This is a well-known limitation of the current method to determine U.
>
> 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:* Vahid Askarpour <vh261281 at dal.ca>
> *Sent:* Thursday, February 3, 2022 2:57:07 PM
> *To:* Iurii TIMROV; Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Reconstruction problem in hp.x :Error in
> routine reconstruct_full_chi (1)
>
> Hi Iurii and Iman,
>
> I tried your second test (the first test failed) using find_atpert=1
> and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and
> the reconstruction error was avoided. I am getting large U parameters (~60
> and 20eV) for the two species and am trying to figure out if these values
> are realistic or not. The new bandgap is ~ 9eV but I was expecting around
> 3-4eV. The U=0 gap is ~2eV.
>
> Cheers,
> Vahid
>
> On Feb 3, 2022, at 9:13 AM, Iurii TIMROV via users <
> users at lists.quantum-espresso.org> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> Dear Iman Bezzaoui,
>
> Please remember to sign your posts.
>
> We cannot help if you do not provide enough details about your
> calculations (QE version, input and output files, etc.).
>
> 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
> Bezzaoui Iman <imanbezzaoui at gmail.com>
> *Sent:* Thursday, February 3, 2022 1:38:08 PM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] Reconstruction problem in hp.x :Error in routine
> reconstruct_full_chi (1)
>
> I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and
> V_Hubbard parameter.
> I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation
> but when I’m running in hp.x I find this :
> Missing chi element for: na= 32 nb= 19 dist= 6.103609
>
>
> Missing chi element for: na= 32 nb= 22 dist= 6.154417
>
>
> Missing chi element for: na= 32 nb= 34 dist= 9.335406
>
>
> Missing chi element for: na= 34 nb= 20 dist= 8.721532
>
>
> Missing chi element for: na= 34 nb= 23 dist= 10.355784
>
>
> Missing chi element for: na= 34 nb= 24 dist= 10.355784
>
>
> Missing chi element for: na= 34 nb= 30 dist= 9.947637
>
>
> Missing chi element for: na= 34 nb= 32 dist= 9.335406
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine reconstruct_full_chi (1):
> Reconstruction problem: some chi were not found
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> RépondreTransférer
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