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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Dear Quantum Espresso users and developers,</div>
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
This is Wenda Wu. I have encountered a problem in a scf calculation using QE 7.0 version software. I have made a cavity in a solvent and tried to use one-step scf calculation to get the energy of the system. However, I'm always running into 'convergence not
achieved' issue no matter how I change the input geometry. I also tried to extend the number of iterations to 1000, but the estimated scf accuracy in each step was larger than 1.0 Ry.</div>
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
The input file is attached below as plain text. Please let me know how I can modify the input to get it through. Your generous help will be highly appreciated!</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<span style="color: rgb(0, 0, 0);">----------</span></div>
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<span style="color: rgb(0, 0, 0);">&control</span>
<div><span style="color: rgb(0, 0, 0);"> calculation = 'scf'</span></div>
<div><span style="color: rgb(0, 0, 0);"> prefix = 'Bz2VI2-sol-1-100-water-cav-scf'</span></div>
<div><span style="color: rgb(0, 0, 0);"> pseudo_dir = 'pseudo_potentials/'</span></div>
<div><span style="color: rgb(0, 0, 0);"> outdir = 'Bz2VI2-sol-1-100-water-cav-scf'
</span></div>
<div><span style="color: rgb(0, 0, 0);"> nstep = 1</span></div>
<div><span style="color: rgb(0, 0, 0);"> tstress = true</span></div>
<div><span style="color: rgb(0, 0, 0);">/</span></div>
<div><span style="color: rgb(0, 0, 0);">&system</span></div>
<div><span style="color: rgb(0, 0, 0);"> ibrav = 0</span></div>
<div><span style="color: rgb(0, 0, 0);"> nat = 300</span></div>
<div><span style="color: rgb(0, 0, 0);"> ntyp = 2</span></div>
<div><span style="color: rgb(0, 0, 0);"> ecutwfc = 50.D0</span></div>
<div><span style="color: rgb(0, 0, 0);"> ecutrho = 300.D0</span></div>
<div><span style="color: rgb(0, 0, 0);"> occupations = 'smearing'</span></div>
<div><span style="color: rgb(0, 0, 0);"> smearing = 'gaussian'</span></div>
<div><span style="color: rgb(0, 0, 0);"> degauss = 0.01</span></div>
<div><span style="color: rgb(0, 0, 0);">/</span></div>
<div><span style="color: rgb(0, 0, 0);">&electrons</span></div>
<div><span style="color: rgb(0, 0, 0);"> conv_thr = 1.D-6</span></div>
<div><span style="color: rgb(0, 0, 0);"> mixing_beta = 0.7D0</span></div>
<div><span style="color: rgb(0, 0, 0);"> electron_maxstep = 500</span></div>
<div><span style="color: rgb(0, 0, 0);">/</span></div>
<div><br>
</div>
<div><span style="color: rgb(0, 0, 0);">ATOMIC_SPECIES</span></div>
<div><span style="color: rgb(0, 0, 0);">H 1.000 H.pbe-rrkjus_psl.1.0.0.UPF</span></div>
<div><span style="color: rgb(0, 0, 0);">O 16.000 O.pbe-n-rrkjus_psl.1.0.0.UPF</span></div>
<div><br>
</div>
<div><span style="color: rgb(0, 0, 0);">ATOMIC_POSITIONS {angstrom}</span></div>
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<div><span style="color: rgb(0, 0, 0);">H 7.991000000 2.595000000 7.811000000</span></div>
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<div><br>
</div>
<div><span style="color: rgb(0, 0, 0);">K_POINTS {Gamma}</span></div>
<div><br>
</div>
<div><span style="color: rgb(0, 0, 0);">CELL_PARAMETERS angstrom</span></div>
<div><span style="color: rgb(0, 0, 0);">16.5650000000 0.0000000000 0.0000000000</span></div>
<div><span style="color: rgb(0, 0, 0);"> 0.0000000000 15.9410000000 0.0000000000</span></div>
<div><span style="color: rgb(0, 0, 0);"> 0.0000000000 0.0000000000 16.2620000000</span></div>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<span style="color: rgb(0, 0, 0);">----------</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<span style="color: rgb(0, 0, 0);"><br>
</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<span style="color: rgb(0, 0, 0);">Thanks in advanced!</span></div>
<div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="Signature">
<div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sincerely yours,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Wenda Wu</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PhD Student</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Office: Widstoe Hall 306</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Tel: 435-799-7818</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Department of Chemistry & Biochemistry</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Utah State University</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0300 Old Main Hill</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Logan, UT, 84322-0300</div>
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