<div dir="ltr">Hi,<div>I am doing an optimization including an external electric field using the SVN pwscf.</div><div>I am getting the following error after the first iteration of the second scf geometry:</div><div><div> extrapolated charge 192.39606, renormalised to 189.00000</div><div> Atomic wfc used for LDA+U Projector are NOT orthogonalized</div><div> total cpu time spent up to now is 22601.5 secs<br></div><div> per-process dynamical memory: 718.8 Mb<br></div><div> Self-consistent Calculation<br></div><div> iteration # 1 ecut= 100.00 Ry beta=0.30<br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div> Error in routine gk_sort (1):</div><div> array gk out-of-bounds</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div><br></div><div><br></div><div><br></div><div>Here is my input file:<br></div><div><div>&control</div><div> prefix='job',</div><div> calculation = "vc-relax",</div><div> restart_mode = 'from_scratch',</div><div> verbosity = 'high',</div><div> tstress = .true.,</div><div> tprnfor = .true.,</div><div> nstep = 100,</div><div> etot_conv_thr = 1.0d-6,</div><div> forc_conv_thr = 1.0d-5,</div><div> iprint = 1,</div><div> max_seconds = 432000, ! 5 days</div><div> lelfield=.true.,</div><div> nberrycyc=1,</div><div> /</div><div>&system</div><div> ibrav= 6, </div><div> celldm(1)=15.8610666,</div><div> celldm(3)= 1.0139966, </div><div> nat= 39, </div><div> ntyp= 4,</div><div> input_dft=wc</div><div> !nbnd = 220, !189 electrons,</div><div> ecutwfc = 100.0,</div><div> !occupations='smearing', smearing='gauss', degauss=0.003,</div><div> !occupations='tetrahedra',</div><div> nspin=2, </div><div> tot_magnetization= 5.0,</div><div> !starting_magnetization(1)= 0.0,</div><div> !starting_magnetization(2)= 0.0,</div><div> !starting_magnetization(3)= 0.0,</div><div> !starting_magnetization(4)= 1.0,</div><div> lda_plus_u = .true.,</div><div> Hubbard_U(4)=6,</div><div> Hubbard_J0(4)=0.6,</div><div> !U_projection_type='file'</div><div> starting_ns_eigenvalue(1,1,4)=1.d0,</div><div> starting_ns_eigenvalue(2,1,4)=1.d0,</div><div> starting_ns_eigenvalue(3,1,4)=1.d0,</div><div> starting_ns_eigenvalue(4,1,4)=1.d0,</div><div> starting_ns_eigenvalue(5,1,4)=1.d0,</div><div> starting_ns_eigenvalue(1,2,4)=0.d0,</div><div> starting_ns_eigenvalue(2,2,4)=0.d0,</div><div> starting_ns_eigenvalue(3,2,4)=0.d0,</div><div> starting_ns_eigenvalue(4,2,4)=0.d0,</div><div> starting_ns_eigenvalue(5,2,4)=0.d0,</div><div>/</div><div>&electrons</div><div> conv_thr = 1.0d-7</div><div> electron_maxstep=300,</div><div> mixing_beta=0.3,</div><div> startingwfc='random'</div><div> efield_cart(1)=0.0000027,efield_cart(2)=0.d0,efield_cart(3)=0.d0</div><div> !efield_phase='read'</div><div>/</div><div> &IONS</div><div> /</div><div> &CELL</div><div> cell_dynamics = 'bfgs',</div><div>/</div><div>ATOMIC_SPECIES</div><div>...</div><div>ATOMIC_POSITIONS {crystal}<br></div><div>...<br></div><div>K_POINTS {automatic}</div><div>4 4 4 0 0 0</div></div><div><br></div><div><br></div><div>My job script:</div><div>mpirun -np 64 /u/home/jnossa/PRO/svnespresso-5.1/bin/pw.x <<a href="http://pw.opt.in">pw.opt.in</a>> printopt</div><div><br></div><div><br></div><div>I reduced the kpoits grid to 2x2x2 but got the same error.</div><div>how can I solve this problem?</div><div><br></div><div>Thanks.<br clear="all"><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>
</div></div>