[QE-users] convergence issue in DFT_U+V calculation
Iurii TIMROV
iurii.timrov at epfl.ch
Wed Dec 1 10:58:40 CET 2021
Dear Bhamu,
> conv_thr = 1.0000000000d-06
In addition to Matteo's comments I would suggest to converge better the ground state. Indeed, something strange is happening at the 4th iteration - a detailed inspection of the output files is needed, but please check what Matteo wrote.
HTH
Iurii
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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 Matteo Cococcioni <matteo.cococcioni at unipv.it>
Sent: Wednesday, December 1, 2021 9:47:06 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] convergence issue in DFT_U+V calculation
the fourth iteration does not look too good to me as the U for Fe2 is suddenly going from 4.31 to 0.7.
Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are of the same kind (3+)? The system is for sure
a mixed valence one but I don't remember how this matches its magnetic structure. Are you relaxing the structure in between?
Maybe because of the structure changes hp is not recognizing the neighbors it had before for each Fe.
Regards,
Matteo
Il giorno mer 1 dic 2021 alle ore 06:07 Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at gmail.com>> ha scritto:
Dear Iurii,
This is from the calculation without nbnd in QE input file (QE input and HP input are supplied at the end of this email).
I am trying to get a converged value of U+V. Up to four steps, all the calculations seem to be fine (other than the converged value of U+V). But in the 5th step, I see that my calculations are not converging.
I am getting this message:
atom # 5 q point # 3 iter # 180
chi: 1 -83.8242814567 residue: 103.6191835332
chi: 2 -83.8242814548 residue: 103.6191835384
chi: 3 ************** residue: 381.0626501229
chi: 4 ************** residue: 326.7198566114
chi: 5 317.5473216386 residue: 329.6382092529
chi: 6 ************** residue: 580.5784405595
chi: 7 9.0496504843 residue: 1.9763844786
chi: 8 -6.2884312048 residue: 21.8495062869
chi: 9 9.0496505082 residue: 1.9763845088
chi: 10 -6.2884312084 residue: 21.8495062832
chi: 11 10.2338160751 residue: 7.3557134894
chi: 12 -5.1687829951 residue: 22.9825921172
chi: 13 6.7503553298 residue: 7.1360232476
chi: 14 -3.9982889995 residue: 27.0388948104
Average number of iter. to solve lin. system: 23.6
Total CPU time : 63284.6 s
###################
atom # 5 q point # 3 iter # 274
chi: 1 ************** residue: **************
chi: 2 ************** residue: **************
chi: 3 ************** residue: **************
chi: 4 ************** residue: **************
chi: 5 ************** residue: **************
chi: 6 ************** residue: **************
chi: 7 ************** residue: 78.8265104616
chi: 8 190.5140692168 residue: **************
chi: 9 ************** residue: 78.8264974402
chi: 10 190.5140679621 residue: **************
chi: 11 ************** residue: **************
chi: 12 544.1915326984 residue: **************
chi: 13 ************** residue: **************
chi: 14 ************** residue: **************
U+V value from four completed calculations is given below:
site n. type label spin new_type new_label Hubbard U (eV)
1 1 Fe1 1 1 Fe1 5.1791
5 2 Fe2 -1 2 Fe2 5.0962
7 3 O 0 3 O 7.1203
site n. type label spin new_type new_label Hubbard U (eV)
1 1 Fe1 1 1 Fe1 5.6013
5 2 Fe2 -1 2 Fe2 4.3164
7 3 O 0 3 O 7.5401
site n. type label spin new_type new_label Hubbard U (eV)
1 1 Fe1 1 1 Fe1 5.6013
5 2 Fe2 -1 2 Fe2 4.3164
7 3 O 0 3 O 7.5401
site n. type label spin new_type new_label Hubbard U (eV)
1 1 Fe1 1 1 Fe1 4.4843
5 2 Fe2 -1 2 Fe2 0.7259
7 3 O 0 3 O 7.3480
I do not think changing "conv_thr_chi" will help here as the number is still oscillating in integer values.
What suggestions do you have for this situation?
HP input file:
&inputhp
prefix = 'pwscf',
niter_max=300
outdir = './temp/',
nq1 = 2, nq2 = 2, nq3 = 2,
conv_thr_chi = 1.0d-5,
find_atpert = 1
docc_thr=1.d-3
!disable_type_analysis=.true.,
/
QE input file:
&CONTROL
calculation = 'vc-relax'
restart_mode='from_scratch',
etot_conv_thr = 1.4000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './temp/'
prefix = 'pwscf'
pseudo_dir = '~/PPs/jana_2/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.022
ecutrho = 320
ecutwfc = 40
occupations = 'smearing' , smearing = 'mp'
ibrav = 0
nat = 14
nosym = .false.
ntyp = 3
nspin=2
starting_magnetization(1) = 0.8
starting_magnetization(2) = -0.8
starting_magnetization(3) = 0.0
lda_plus_u = .true.,
lda_plus_u_kind = 2,
U_projection_type = 'ortho-atomic',
!Hubbard_V(1,1,1) = 1.d-8
!Hubbard_V(5,5,1) = 1.d-8
!Hubbard_V(7,7,1) = 1.d-8
Hubbard_parameters = 'file'
/
&ELECTRONS
conv_thr = 1.0000000000d-06
electron_maxstep = 400
mixing_beta = 1.5000000000d-01
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
/
ATOMIC_SPECIES
Fe1 55.845 Fe.pbe-nd-rrkjus.UPF
Fe2 55.845 Fe.pbe-nd-rrkjus.UPF
O 15.9994 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Fe1 0.0000000000 -0.0000000000 -0.0000000000
Fe1 0.5000000000 0.0000000000 0.0000000000
Fe1 0.9999999892 0.5000000216 -0.0000000000
Fe1 0.9999999965 0.9999999956 0.5000000115
Fe2 0.3749993721 0.3749993349 0.3750019210
Fe2 0.6250006225 0.6250006532 0.6249981020
O 0.2454868415 0.2454868399 0.2454949640
O 0.7545131845 0.7545131098 0.7545050345
O 0.7635313546 0.2454868399 0.2454949640
O 0.2364686713 0.7545131098 0.7545050345
O 0.2454868307 0.7635313746 0.2454949640
O 0.7545132523 0.2364686217 0.7545050345
O 0.2454908593 0.2454908222 0.7635274591
O 0.7545090629 0.7545091741 0.2364725394
CELL_PARAMETERS (angstrom)
5.944682649 0.000000000 0.000000000
2.972341325 5.148246192 0.000000000
2.972341325 1.716082064 4.853885701
K_POINTS automatic
7 7 7 0 0 0
Regards
Bhamu
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Matteo Cococcioni
Department of Physics
University of Pavia
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tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it<mailto:lucio.andreani at unipv.it>
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