<div dir="rtl"><div style="" dir="ltr">Dear Users,</div><div style="" dir="ltr"><br></div><div style="" dir="ltr">I am trying to recreate the phase transition of Fe4N P2/m at 10GPa. </div><div style="" dir="ltr">I am trying to run the following .in file to get the new atomic positions:</div><div style="" dir="ltr"><br></div><div style="" dir="ltr">&CONTROL<br>  calculation = 'relax'<br>  etot_conv_thr =   5.0000000000d-05<br>  forc_conv_thr =   1.0000000000d-04<br>  outdir = './out/'<br>  pseudo_dir = './pseudo/'<br>  tprnfor = .true.<br>  tstress = .true.<br>  verbosity = 'high'<br>/<br>&SYSTEM<br>  degauss =   1.4699723600d-02<br>  ecutrho =   600<br>  ecutwfc =   100<br>  ibrav = 0<br>  nat = 7<br>  nspin = 2<br>  ntyp = 2<br>  occupations = 'smearing'<br>  smearing = 'cold'<br>  starting_magnetization(1) =   3.1250000000d-01<br>  starting_magnetization(2) =   1.0000000000d-01<br>/<br>&ELECTRONS<br>  conv_thr =   1.0000000000d-09<br>  electron_maxstep = 80<br>  mixing_beta =   4.0000000000d-01<br>/</div><div style="" dir="ltr">&IONS<br>  ion_dynamics='bfgs',<br>/<br></div><div style="" dir="ltr">ATOMIC_SPECIES<br>Fe     55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF<br>N      14.0067 N.pbe-n-radius_5.UPF<br>ATOMIC_POSITIONS crystal<br>Fe           0.5000000000       0.5000000000       0.0000000000 <br>Fe           0.7294000000       0.0000000000       0.7293000000 <br>Fe           0.7640500000       0.0000000000       0.2358700000 <br>Fe           0.0000000000       0.5000000000       0.0000000000<br>Fe           0.0000000000       0.5000000000       0.5000000000 <br>Fe           0.5000000000       0.5000000000       0.5000000000  <br>N            0.7489400000       0.5000000000       0.7489300000 <br>K_POINTS automatic<br>9 9 9 0 0 0<br>CELL_PARAMETERS angstrom<br>      5.2478000000       0.0000000000       0.0000000000<br>      0.0000000000       3.7198000000       0.0000000000<br>      0.0000000000       0.0000000000       5.2478000000<br></div><div style="" dir="ltr"><br></div><div style="" dir="ltr">I got this information from the following paper:</div><div style="" dir="ltr"><span class="gmail-fontstyle0" style="font-family:AdvGulliv-R;font-size:14pt;color:rgb(0,0,0)">Spontaneous magnetization-induced phonons stability in </span><span class="gmail-fontstyle2" style="font-family:AdvPSMP10;font-size:16pt;color:rgb(0,0,0)">c</span><span class="gmail-fontstyle3" style="font-family:AdvP4C4E74;font-size:9pt;color:rgb(0,0,0)">0</span><span class="gmail-fontstyle0" style="font-family:AdvGulliv-R;font-size:14pt;color:rgb(0,0,0)">-Fe</span><span class="gmail-fontstyle0" style="font-size:9pt;font-family:AdvGulliv-R;color:rgb(0,0,0)">4</span><span class="gmail-fontstyle0" style="font-family:AdvGulliv-R;font-size:14pt;color:rgb(0,0,0)">N crystalline alloys and high-pressure new phase</span> 
<br style="font-variant-numeric:normal;font-variant-east-asian:normal;line-height:normal;text-align:-webkit-auto"></div><div style="" dir="ltr"><span class="gmail-fontstyle0" style="font-family:AdvGulliv-R;font-size:14pt;color:rgb(0,0,0)"><br></span></div><div style="" dir="ltr"><span class="gmail-fontstyle0" style="font-family:AdvGulliv-R;font-size:14pt;color:rgb(0,0,0)"><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">However, my process is killed before starting self consistancy iterations.</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">How can I solve this issue?</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small"><br></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">The original structure at 0GPa was calculated and optimized by the following scf calculation:</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small"><br></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">&CONTROL<br><br>  calculation = 'scf'<br><br>  etot_conv_thr =   5.0000000000d-05<br><br>  forc_conv_thr =   1.0000000000d-04<br><br>  outdir = './out/'<br><br>  prefix = 'aiida'<br><br>  pseudo_dir = './pseudo/'<br><br>  tprnfor = .true.<br><br>  tstress = .true.<br><br>  verbosity = 'high'<br><br>/<br><br>&SYSTEM<br><br>  degauss =   1.4699723600d-02<br><br>  ecutrho =   600<br><br>  ecutwfc =   100<br><br>  ibrav = 0<br><br>  nat = 5<br><br>  nosym = .false.<br><br>  nspin = 2<br><br>  ntyp = 2<br><br>  occupations = 'smearing'<br><br>  smearing = 'cold'<br><br>  starting_magnetization(1) =   3.1250000000d-01<br><br>  starting_magnetization(2) =   1.0000000000d-01<br><br>/<br><br>&ELECTRONS<br><br>  conv_thr =   1.0000000000d-09<br><br>  electron_maxstep = 80<br><br>  mixing_beta =   4.0000000000d-01<br><br>/<br><br>ATOMIC_SPECIES<br><br>Fe     55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF<br><br>N      14.0067 N.pbe-n-radius_5.UPF<br><br>ATOMIC_POSITIONS crystal<br><br>Fe           0.0000000000       0.5000000000       0.5000000000 <br><br>Fe           0.5000000000       0.5000000000       0.0000000000 <br><br>Fe           0.5000000000       0.0000000000       0.5000000000 <br><br>Fe           0.0000000000       0.0000000000       0.0000000000 <br><br>N            0.5000000000       0.5000000000       0.5000000000 <br><br>K_POINTS automatic<br><br>9 9 9 0 0 0<br><br>CELL_PARAMETERS angstrom<br><br>      3.7727505860       0.0000000000       0.0000000000<br><br>      0.0000000000       3.7727505860       0.0000000000<br><br>      0.0000000000       0.0000000000       3.7727505860<br></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small"><br></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">Best wishes,</div></span></div><div><div dir="rtl" class="gmail_signature" data-smartmail="gmail_signature"><div dir="rtl"><div dir="ltr"><b><font face="times new roman, serif">Shahar Zuri | </font><span style="font-family:"times new roman",serif">PhD student</span></b></div><div dir="ltr"><font face="times new roman, serif"><b><span>Lifshitz research</span> group</b></font></div><div dir="ltr"><font face="times new roman, serif"><span>Technion</span> institute of technology</font></div><div dir="ltr"><font face="times new roman, serif"><span>Schulich</span> chemistry faculty, Solid-State institute, Hellen-Diller quantum center</font></div><div dir="ltr"><font face="times new roman, serif">M +972-52-2769169 | <span>shaharzuri</span>@<a href="http://gmail.com/" style="color:rgb(17,85,204)" target="_blank">gmail.com</a>, </font><span style="font-family:"times new roman",serif">shaharzuri</span><span style="font-family:"times new roman",serif">@<a href="http://campus.technion.ac.il" target="_blank">campus.technion.ac.il</a></span></div><div></div><div dir="ltr"><br style="color:rgb(34,34,34)"></div><div></div><div dir="ltr"><br style="color:rgb(34,34,34)"></div></div></div></div></div>