<div dir="ltr"><br clear="all"><div>Dear Quantum Espresso users,</div><div>I am trying to combine LSDA+U and electric field calculation in parallel.</div><div>I am getting the following error:</div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div>  Â  Â Error in routine c_phase_field (9):</div><div>  Â  Â error in zgetrf</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>  Â  Â stopping ...</div></div>
<div><br></div><div><br></div><div>I do not know what it means.</div><div>I did the LSDA+U without problem, so I wonder if PWSCF has the capability to do LSDA+U + Electric field in parallel or not.</div><div><br></div><div>
Here is a my input file:</div><div><br></div><div><div>&control</div><div>  Â  calculation='scf'</div><div>  Â  restart_mode='from_scratch',</div><div>  Â  prefix='NiO2',</div><div>  Â  lelfield=.true.,</div>
<div>  Â  nberrycyc=10</div><div> /</div><div>&system</div><div>  Â  ibrav= 0, </div><div>  Â  celldm(1)=5.60, </div><div>  Â  nat= Â 2, ntyp= 2,</div><div>  Â  ecutwfc = 50.0,</div><div>  Â  occupations='fixed',</div>
<div>  Â  degauss = 0.00</div><div>  Â  nspin=2, </div><div>  Â  tot_magnetization= 2.0,</div><div>  Â  lda_plus_u = .true.,</div><div>  Â  Hubbard_U(1)=8</div><div>/</div><div>&electrons</div><div>  Â  diagonalization='david',</div>
<div>  Â  conv_thr = Â 1.0d-8,</div><div>  Â  mixing_beta = 0.5,</div><div>  Â  efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0</div><div>/</div><div>CELL_PARAMETERS cubic </div><div> 1.0 0.0 0.0</div><div> 0.0 1.0 0.0</div>
<div> 0.0 0.0 1.0</div><div>ATOMIC_SPECIES</div><div> Ni Â 58.6934 Ni.pbe-n-kjpaw_psl.0.1.UPF</div><div>  O Â 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>Ni Â 0 0 0</div><div>O Â  0.5 0.5 0.5</div>
<div>K_POINTS {automatic}</div><div>6 6 6 0 0 0</div></div><div><br></div><div><br></div><div>Please find attached the output error file</div><div><br></div><div><br></div><div><br></div><div>Thank you very much for your help.</div>
<div><br></div><div><br></div>-- <br><div dir="ltr"><div>With best regards,</div><div>Javier Francisco Nossa<br></div><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:-webkit-auto;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px"><br>
Postdoc at Geophysical Laboratory<br>Carnegie Institution of Washington<br>5251 Broad Branch Road, N.W.<br>Washington, DC 20015-1305<br>Tel.: <a value="+12024788906">1.240.476.3993</a><br>E-mail: <a href="mailto:dappleby@ciw.edu" target="_blank">jnossa@carnegiescience.edu</a></span></div>

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