I am currently working on the optimization of ZnO/GO structures using Quantum ESPRESSO and GaussView, but I am facing challenges in achieving convergence. I was wondering if you could kindly share insights on your computational approach, particularly with regard to parameter selection, structural optimization strategies, or any key considerations that helped in your calculations. My sample input is attached below.

%chk=1gz.chk

%CPU=0-23

%mem=8gb

# opt=(tight) b3lyp/gen pseudo=read scrf=(pcm,solvent=water)

1gz

0 1

C 4.3508 4.46875 -0.1339

C 5.44543 3.63183 0.05504

C 6.67827 4.17726 0.41456

C 6.81347 5.56737 0.55843

C 5.74643 6.38696 0.3594

C 4.49567 5.85219 0.01287

C 5.31262 2.24616 -0.10922

C 6.41574 1.42133 0.1205

C 7.6475 1.98732 0.49655

C 7.77622 3.33373 0.63271

C 6.28391 0.03049 -0.02739

C 7.34594 -0.90489 0.57438

C 8.7294 -0.26221 0.71181

C 8.86716 1.08246 0.74285

C 7.46895 -2.13545 -0.27389

C 8.50286 -3.04812 0.36625

C 9.70691 -2.47085 0.80999

C 9.85161 -1.10757 0.84656

C 0.5667 2.62912 -1.13563

C 1.71763 1.84624 -0.9643

C 2.93495 2.45494 -0.64869

C 3.00359 3.84082 -0.49639

C 1.86073 4.63077 -0.67237

C 0.63895 4.02285 -0.99309

C 1.65082 0.45406 -1.10525

C 2.76907 -0.30543 -0.96931

C 4.01197 0.28736 -0.70894

C 4.08702 1.66903 -0.48668

C 2.66552 -1.8332 -1.07357

C 3.78158 -2.59558 -1.12581

C 5.15481 -1.91957 -1.34453

C 5.17871 -0.49933 -0.66132

C 3.63377 -4.12075 -1.01595

C 4.70809 -4.89873 -0.8011

C 6.08245 -4.25982 -0.57969

C 6.3752 -2.78576 -0.91348

C 8.26948 -4.43641 0.45718

C 7.0708 -5.02031 -0.02795

O 7.61343 -2.33147 -1.73619

O 8.30318 7.41307 1.07496

O 9.30293 5.31012 1.15471

H 9.89206 5.70733 1.80033

C 8.17806 6.16773 0.9445

O 10.37434 2.95965 1.05502

O 11.37913 0.86707 1.25423

H 12.17459 1.31374 0.95538

C 10.24554 1.70823 1.02543

O 9.14848 -6.57973 1.18292

O 10.44698 -4.81965 1.54388

H 10.5943 -3.87341 1.47693

C 9.34151 -5.33933 1.09531

O 3.41787 -6.95251 -0.90361

O 5.69046 -7.25593 -0.48957

H 6.47679 -6.82948 -0.83804

C 4.55024 -6.42929 -0.7375

O -0.8498 0.53819 -1.62638

O -1.8446 2.68509 -1.63734

C -0.77639 1.95881 -1.47997

O 10.78943 -3.31136 1.21802

H 11.30847 -2.86152 1.88872

O 2.33819 -4.7167 -1.12176

H 1.78609 -4.18227 -1.69722

O -0.53269 4.82247 -1.17411

H -0.28158 5.6876 -1.50599

O 3.37511 6.71737 -0.18865

H 3.68135 7.56738 -0.51319

H 8.72148 3.75221 0.9088

H 10.82151 -0.68096 0.99577

H 1.91958 5.69346 -0.5618

H 5.86079 7.44524 0.46838

H 6.93141 -6.07768 0.05864

H 5.2651 -1.79063 -2.40107

H 0.71318 -0.01403 -1.32109

H 1.70275 -2.29899 -1.10454

H 7.00954 -1.16888 1.55524

O -11.58402 -1.90465 0.27557

O -8.60567 -0.66443 2.05571

O -9.3761 0.88729 -0.67759

O -6.04407 0.73568 0.20035

O -6.82454 1.03633 -3.20043

O -5.20621 -1.53508 2.73831

O -2.92093 -0.56095 0.68949

O -3.96964 -0.18383 -2.39283

Zn -10.03128 -1.73043 1.3878

Zn -10.59563 -0.57201 -0.69061

Zn -7.01849 -1.46988 2.46069

Zn -7.99281 0.34698 0.54502

Zn -8.26488 1.21619 -2.08613

Zn -4.76294 -0.44448 1.19338

Zn -5.62043 0.53872 -1.75729

Zn -2.58648 -0.06596 -1.10932

H -1.79542 3.63875 -1.53868

Zn 0

LANL2DZ

****

O 0

6-31G(d)

****

C 0

6-31G(d)

****

H 0

6-31G(d)

****

Zn 0 1

LANL2DZ