<div dir="ltr"><div>I am performing a relaxation calculation on my CeO2 slab with a Rh
atom on the surface using Quantum ESPRESSO, but the SCF calculation
took 200 iterations and did not converge. Could someone tell me what
might be the problem?
</div><div class="gmail-mb-sm gmail-mb-xs gmail-px-md gmail-xs:px-0 gmail-overflow-hidden"><div id="gmail-t3_1nth8ju-post-rtjson-content" class="gmail-md gmail-text-14-scalable"><p>
&CONTROL
</p><p>
calculation = 'relax'
</p><p>
restart_mode = 'from_scratch'
</p><p>
outdir = './'
</p><p>
pseudo_dir = './'
</p><p>
prefix = 'relax-slab-estequiometrico-Rh'
</p><p>
verbosity = 'low'
</p><p>
tstress = .false.
</p><p>
tprnfor = .true.
</p><p>
dipfield = .true.
</p><p>
disk_io = 'high'
</p><p>
/
</p><p>
&SYSTEM
</p><p>
ibrav = 0
</p><p>
nat = 82
</p><p>
ntyp = 3
</p><p>
ecutwfc = 50
</p><p>
ecutrho = 400
</p><p>
input_dft = 'PBE'
</p><p>
nosym = .true.
</p><p>
noinv = .false.
</p><p>
occupations = 'smearing'
</p><p>
degauss = 0.01
</p><p>
smearing = 'mv'
</p><p>
nspin = 2
</p><p>
starting_magnetization(3) = 0.5
</p><p>
noncolin = .false.
</p><p>
vdw_corr = 'grimme-d3'
</p><p>
dftd3_version = 4
</p><p>
/
</p><p>
&ELECTRONS
</p><p>
electron_maxstep = 200
</p><p>
conv_thr = 1.0d-6
</p><p>
mixing_beta = 0.3
</p><p>
mixing_mode = 'local-TF'
</p><p>
diagonalization = 'david'
</p><p>
scf_must_converge = .true.
</p><p>
/
</p><p>
&IONS
</p><p>
ion_dynamics = 'bfgs'
</p><p>
trust_radius_max = 0.8
</p><p>
pot_extrapolation = 'atomic'
</p><p>
wfc_extrapolation = 'none'
</p><p>
/
</p><p>
ATOMIC_SPECIES
</p><p>
Ce 140.116 Ce.paw.z_12.atompaw.wentzcovitch.v1.2.upf
</p><p>
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
</p><p>
Rh 102.906 Rh.pbe-spn-kjpaw_psl.1.0.0.UPF
</p><p>
ATOMIC_POSITIONS {angstrom}
</p><p>
Ce 1.9304600500 1.1145507800 20.5167423700 0 0 0
</p><p>
O 0.0000012000 0.0000001700 19.7286368600 0 0 0
</p><p>
Ce 0.0000034900 2.2290932886 23.6528551539
</p><p>
O 0.0000024500 2.2291012300 21.3048490900 0 0 0
</p><p>
O 1.9304559640 1.1145496516 22.8512231981
</p><p>
Ce -0.0000005000 -0.0000024100 26.7917774031
</p><p>
O 0.0000029300 0.0000007900 24.4574549785
</p><p>
O 0.0000021300 2.2290997104 25.9933991727
</p><p>
O 1.9304621099 1.1145486003 27.5804948332
</p><p>
Ce 0.0000031700 4.4582022400 20.5167423700 0 0 0
</p><p>
O -1.9304556800 3.3436516200 19.7286368600 0 0 0
</p><p>
Ce -1.9304464242 5.5727584048 23.6528358180
</p><p>
O -1.9304544300 5.5727526900 21.3048490900 0 0 0
</p><p>
O 0.0000052600 4.4582093754 22.8512120626
</p><p>
Ce -1.9304490057 3.3436570970 26.7917930316
</p><p>
O -1.9304460329 3.3436500432 24.4574542248
</p><p>
O -1.9304497940 5.5727552705 25.9933965723
</p><p>
O 0.0000063500 4.4582069180 27.5805090404
</p><p>
Ce -1.9304537100 7.8018536900 20.5167423700 0 0 0
</p><p>
O -3.8609125600 6.6873030800 19.7286368600 0 0 0
</p><p>
Ce -3.8609150214 8.9164066907 23.6528610739
</p><p>
O -3.8609113100 8.9164041400 21.3048490900 0 0 0
</p><p>
O -1.9304478928 7.8018491773 22.8512122326
</p><p>
Ce -3.8609049113 6.6873085952 26.7917884316
</p><p>
O -3.8609089945 6.6873113126 24.4574544548
</p><p>
O -3.8609127963 8.9164056748 25.9934013327
</p><p>
O -1.9304470176 7.8018517310 27.5805096904
</p><p>
Ce 5.7913755500 1.1145507800 20.5167423700 0 0 0
</p><p>
O 3.8609166900 0.0000001700 19.7286368600 0 0 0
</p><p>
Ce 3.8609118039 2.2290962170 23.6528643844
</p><p>
O 3.8609179400 2.2291012300 21.3048490900 0 0 0
</p><p>
O 5.7913760800 1.1145402309 22.8512250392
</p><p>
Ce 3.8609155644 -0.0000090322 26.7917880816
</p><p>
O 3.8609104283 -0.0000052757 24.4574550348
</p><p>
O 3.8609181915 2.2290999638 25.9934004454
</p><p>
O 5.7913781100 1.1145412460 27.5805037737
</p><p>
Ce 3.8609186700 4.4582022400 20.5167423700 0 0 0
</p><p>
O 1.9304598200 3.3436516200 19.7286368600 0 0 0
</p><p>
Ce 1.9304533242 5.5727599148 23.6528407080
</p><p>
O 1.9304610600 5.5727526900 21.3048490900 0 0 0
</p><p>
O 3.8609090067 4.4582070545 22.8512257792
</p><p>
Ce 1.9304518457 3.3436570670 26.7917921716
</p><p>
O 1.9304508629 3.3436489232 24.4574532548
</p><p>
O 1.9304592140 5.5727569205 25.9933969823
</p><p>
O 3.8609145062 4.4582080920 27.5805021937
</p><p>
Ce 1.9304617900 7.8018536900 20.5167423700 0 0 0
</p><p>
O 0.0000029400 6.6873030800 19.7286368600 0 0 0
</p><p>
Ce 0.0000043400 8.9163929803 23.6528356680
</p><p>
O 0.0000041800 8.9164041400 21.3048490900 0 0 0
</p><p>
O 1.9304558328 7.8018494973 22.8512125826
</p><p>
Ce 0.0000015300 6.6873042500 26.7917935554
</p><p>
O 0.0000040800 6.6873019700 24.4574442142
</p><p>
O 0.0000047000 8.9164013489 25.9933988723
</p><p>
O 1.9304577876 7.8018495810 27.5805100704
</p><p>
Ce 9.6522910500 1.1145507800 20.5167423700 0 0 0
</p><p>
O 7.7218321900 0.0000001700 19.7286368600 0 0 0
</p><p>
Ce 7.7218400561 2.2290960270 23.6528701144
</p><p>
O 7.7218334400 2.2291012300 21.3048490900 0 0 0
</p><p>
O 9.6522956060 1.1145472016 22.8512215881
</p><p>
Ce 7.7218345156 -0.0000056622 26.7917893216
</p><p>
O 7.7218401117 -0.0000061257 24.4574529148
</p><p>
O 7.7218356985 2.2291006838 25.9933982554
</p><p>
O 9.6522921001 1.1145488903 27.5804955632
</p><p>
Ce 7.7218341700 4.4582022400 20.5167423700 0 0 0
</p><p>
O 5.7913753100 3.3436516200 19.7286368600 0 0 0
</p><p>
Ce 5.7913767600 5.5727619960 23.6528658144
</p><p>
O 5.7913765600 5.5727526900 21.3048490900 0 0 0
</p><p>
O 7.7218448833 4.4582070145 22.8512259992
</p><p>
Ce 5.7913745700 3.3436524000 26.7917982734
</p><p>
O 5.7913772200 3.3436520400 24.4574660113
</p><p>
O 5.7913782600 5.5727545724 25.9934009254
</p><p>
O 7.7218420438 4.4582050520 27.5805029837
</p><p>
Ce 5.7913772900 7.8018536900 20.5167423700 0 0 0
</p><p>
O 3.8609184300 6.6873030800 19.7286368600 0 0 0
</p><p>
Ce 3.8609249114 8.9164045707 23.6528561239
</p><p>
O 3.8609196800 8.9164041400 21.3048490900 0 0 0
</p><p>
O 5.7913789600 7.8018594967 22.8512232181
</p><p>
Ce 3.8609087313 6.6873072852 26.7917870716
</p><p>
O 3.8609175445 6.6873130626 24.4574548348
</p><p>
O 3.8609220863 8.9164047748 25.9934011627
</p><p>
O 5.7913792900 7.8018516295 27.5804960932
</p><p>
Rh 3.9046340600 1.9407723200 28.5624460000
</p><p>
K_POINTS automatic
</p><p>
3 3 1 0 0 0
</p><p>
CELL_PARAMETERS {angstrom}
</p><p>
11.582746489159792 0.0 0.0
</p><p>
-5.791370638014484 10.030954364803717 0.0
</p><p>
0.0 0.0 44.974016014519385
</p><p>
HUBBARD (ortho-atomic)
</p><p>
U Ce-4F 5.0
</p>
</div>
</div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Guilherme Perez Slompo <div>Nº USP: 11815761</div><div>Mestrando do Instituto de Química de São Carlos (IQSC-USP).</div><div><br></div></div></div></div>