[QE-users] convergence issue in DFT_U+V calculation
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Dec 1 06:07:04 CET 2021
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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