<div dir="ltr"><div class="gmail_quote"><div dir="ltr">Hi,<div>  I notice that when I run relaxation or vc-relax calculation with pw.x, the system generates pwscf.wfc* and pwscf.mix*, which are empty all the time even after many cycles of scf calcultions. I think this is the reason I could not restart my calculation from previous step. Can someone help me understand how the wavefunction being stored? How should I fix this problem? Does it relate to the way I am compiling QE?</div><div><br></div><div>Here is the input file,</div><div><div style="font-size:12.8px">&control</div><div style="font-size:12.8px">  title= 'ptsi'</div><div style="font-size:12.8px">  calculation='vc-relax'</div><div style="font-size:12.8px">  restart_mode='restart'</div><div style="font-size:12.8px">  pseudo_dir='./'</div><div style="font-size:12.8px">  etot_conv_thr=1.D-5,</div><div style="font-size:12.8px">  forc_conv_thr=2.D-4,</div><div style="font-size:12.8px">  tstress=.true.</div><div style="font-size:12.8px">  tprnfor=.true.</div><div style="font-size:12.8px">  verbosity='high'</div><div style="font-size:12.8px">  wf_collect=.true.</div><div style="font-size:12.8px"> /</div><div style="font-size:12.8px">&system</div><div style="font-size:12.8px">  ibrav=0</div><div style="font-size:12.8px">  celldm(1)=1.889725989D0,</div><div style="font-size:12.8px">  nat=60</div><div style="font-size:12.8px">  ntyp=3</div><div style="font-size:12.8px">  ecutwfc = 50.0,</div><div style="font-size:12.8px">  occupations = "smearing",</div><div style="font-size:12.8px">  smearing='mp'</div><div style="font-size:12.8px">  degauss=0.006</div><div style="font-size:12.8px"> /</div><div style="font-size:12.8px">&electrons</div><div style="font-size:12.8px">  conv_thr =  1.0d-8,</div><div style="font-size:12.8px">  mixing_mode= 'local-TF'</div><div style="font-size:12.8px">  mixing_beta = 0.3D0,</div><div style="font-size:12.8px">  startingpot='file'</div><div style="font-size:12.8px"> /</div><div style="font-size:12.8px">&IONS</div><div style="font-size:12.8px"> trust_radius_ini  = 3.08</div><div style="font-size:12.8px"> upscale      = 100.D0,</div><div style="font-size:12.8px">/</div><div style="font-size:12.8px">&CELL</div><div style="font-size:12.8px"> cell_dynamics   = 'bfgs'</div><div style="font-size:12.8px"> press_conv_thr   = 0.5d0</div><div style="font-size:12.8px">/</div><div style="font-size:12.8px">ATOMIC_SPECIES</div></div><div style="font-size:12.8px">...</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Thanks,</div><div style="font-size:12.8px">Jing Yang</div><div style="font-size:12.8px">Department of Chemistry, University of Pennsylvania, Philadelphia, PA</div></div></div></div>