<div dir="ltr">Name: Shenli Zhang<div><div>Affiliation: University of California, Davis</div><div><br></div><div>Hi,</div><div><br></div><div>I want to carry out a structure relaxation on sigma5 ZrO2 grain boundary system. When I run my input file, it shows an error message: Error in routine iosys (1): invalid dual?</div><div>I can't figure out what is wrong. Would you please help me with that?</div><div>I paste my input parameters in the following (I omit most of atom positions here because there are 468 atoms in total). </div><div><br></div><div>Thank you!</div><div><div><br></div><div>#-----------------------Input file------------------------</div><div><div>&control</div><div> calculation = 'relax'</div><div> pseudo_dir = './',</div><div> outdir='./',</div><div> disk_io='none'</div><div>/</div><div> &system</div><div> ibrav=8, celldm(1)=30.2974,celldm(2)=4,celldm(3)=0.3162,</div><div> nat=468, ntyp=2,</div><div> ecutwfc =40, ecutrho=6</div><div>/</div><div> &electrons</div><div> diagonalization='david'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> conv_thr = 1.0d-8</div><div>/</div><div> &ions</div><div> ion_dynamics = 'bfgs'</div></div><div><div>pot_extrapolation="second_order"</div><div> wfc_extrapolation="second_order"</div><div>/</div><div>ATOMIC_SPECIES</div><div>Zr 1.0 Zr.pbe-nsp-van.UPF</div><div>O 1.0 O.pbe-van_bm.UPF</div><div>ATOMIC_POSITIONS {bohr}</div></div><div> Zr 6.05951 63.6249 0</div><div> Zr 1.51488 65.1397 4.79047</div><div> ...</div><div><div>K_POINTS { automatic }</div><div>20 20 20 0 0 0</div></div><div><br></div><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Shenli Zhang<div><br></div><div>Graduate Student of Materials Science</div><div>University of California, Davis</div></div></div>
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