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Hi everyone,</div>
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I apologize if what follows is a neophytic question. I'm currently studying the vibrational properties of high-entropy oxides (HEOs). I've managed to relax a 64-atom supercell of HEO such that the force acting on each atom is less than 1E-6 Ry/au. My confusion
regards the optimal choice of ecutwfc, kpoints, etc.</div>
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I understand I should perform convergence tests with respect to the parameters I'm interested in, and as I intend on studying the phonons, I should think this entails converging the forces, stresses, and lattice parameters. </div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Therefore: to choose the optimal ecutwfc (say), should I perform vc-relax calc</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">ulations
using ecutwfc=60,70,etc, and chose the value of ecutwfc which gives the best compromise between runtime and force, stress, lattice parameter, etc convergence? Would this be a reasonable way of conducting the convergence testing?</span><br>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Thank you for your help,</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Connor Wilson</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;">MSc candidate in Condensed Matter Physics</span><br>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Brock University</span></div>
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St. Catharines, ON, CAN, L2S 3A1</div>
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