<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false"><div><div data-test-id="message-view-body" class="ydp74700217I_ZkbNhI ydp74700217D_FY ydp74700217W_6D6F" style="width: 809.673px;"><div class="ydp74700217msg-body ydp74700217P_wpofO ydp74700217mq_AS" data-test-id="message-view-body-content"><div class="ydp74700217jb_0 ydp74700217X_6MGW ydp74700217N_6Fd5"><div id="ydp74700217yiv0751493533"><div class="ydp74700217yiv0751493533yahoo-style-wrap"><div dir="ltr"><div style="font-family: Helvetica, Arial, sans-serif;"><div dir="ltr">Dear Sir/Madam,</div><div dir="ltr"><br></div><div dir="ltr">I use an HPC Linux-based system for the QE calculation.</div><div dir="ltr"><br></div><div dir="ltr"><b>Following is my input file:</b><br>"</div><div dir="ltr"><div><div>&CONTROL</div><div> calculation = "relax"</div><div> forc_conv_thr = 1.00000e-03</div><div> max_seconds = 2.41920e+08</div><div> nstep = 500</div><div> pseudo_dir = "."</div><div> outdir = "./"</div><div> restart_mode = "from_scratch"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 1.02200e+01</div><div> c = 8.50000e+00</div><div> constrained_magnetization = "none"</div><div> degauss = 2.00000e-02</div><div> ecutrho = 6.37306e+02</div><div> ecutwfc = 7.08118e+01</div><div> ibrav = 6</div><div> nat = 96</div><div> nbnd = 1344</div><div> nosym = .TRUE.</div><div> noinv = .TRUE.</div><div> nspin = 2</div><div> ntyp = 2</div><div> occupations = "smearing"</div><div> smearing = "marzari-vanderbilt"</div><div> starting_magnetization(1) = 0.00000e+00</div><div> starting_magnetization(2) = 2.00000e-01</div><div> starting_magnetization(3) = 0.00000e+00</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> diago_david_ndim = 4</div><div> diagonalization = "david"</div><div> electron_maxstep = 500</div><div> mixing_beta = 2.00000e-01</div><div> mixing_mode = "local-TF"</div><div> mixing_ndim = 10</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = "bfgs"</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div> 3 3 3 0 0 0</div><div><br></div><div>ATOMIC_SPECIES</div><div>Fe 55.84500 Fe.upf</div><div>B 10.81100 B.upf</div><div><br></div><div>ATOMIC_POSITIONS {crystal}</div><div>Fe 0.079050 0.329050 0.000000</div><div>Fe 0.420950 0.170950 0.000000</div></div>.</div><div dir="ltr">.</div><div dir="ltr">.</div><div dir="ltr">"</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><b>After the completion of the BFGS optimization, it shows an error which reads; </b></div><div dir="ltr"><b>"</b><div><div><b> Error in routine seqopn (90):</b></div><div><b> error opening ./pwscf.restart137</b></div><div><b><br></b></div><div><b>"</b></div><div dir="ltr"> </div><div dir="ltr">Please help me in this regard.</div><div dir="ltr"><br></div><div dir="ltr">Thank you</div><div dir="ltr">Akhil Nair</div></div></div></div><span style="font-family: Helvetica, Arial, sans-serif;">HBNI, INDIA</span></div></div></div></div></div><div class="ydp74700217jb_0 ydp74700217X_6MGW ydp74700217N_6Fd5"></div></div><div class="ydp74700217H_7jIs ydp74700217D_F ydp74700217ab_C ydp74700217Q_69H5 ydp74700217E_36RhU" data-test-id="toolbar-hover-area"><div class="ydp74700217D_F ydp74700217W_6D6F ydp74700217r_BN ydp74700217gl_C" data-test-id="card-toolbar" style="width: 837.67px;"></div></div></div><br></div></div></body></html>