<div dir="ltr"><div class="gmail-gs" style="margin:0px;padding:0px 0px 20px;width:1128px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><div class="gmail-"><div id="gmail-:12p" class="gmail-ii gmail-gt" style="font-size:12.8px;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:12o" class="gmail-a3s gmail-aXjCH gmail-adM" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif"><div class="gmail-HOEnZb"><div class="gmail-im" style="color:rgb(80,0,80)"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi all dear QE users<div>I'm working on the formation energy of a single Fe vacancy in Fe3C (cementite). It seems that we can calculate this parameter by:</div><div><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-279" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-msubsup" style="display:inline-block;color:rgb(64,64,64);font-family:Roboto-Light,Arial,sans-serif;font-size:19.04px;white-space:nowrap;background-color:rgb(252,252,252);box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-base" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-280" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-block;box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-math-I" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.475em;padding-bottom:0.265em;padding-right:0.026em;box-sizing:content-box">E</span></span></span><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-sub" style="display:inline-block;font-size:13.4613px;vertical-align:-0.23em;padding-right:0.071em;box-sizing:content-box"><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-281" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-texatom" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-282" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mrow" style="display:inline-block;box-sizing:content-box"><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-283" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-block;box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-math-I" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.475em;padding-bottom:0.475em;padding-right:0.06em;box-sizing:content-box">f</span></span><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-284" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-block;box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-math-I" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.213em;padding-bottom:0.265em;box-sizing:content-box">o</span></span><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-285" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-block;box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-math-I" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.213em;padding-bottom:0.265em;box-sizing:content-box">r</span></span><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-286" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-bl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638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-block;box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-math-I" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.213em;padding-bottom:0.265em;box-sizing:content-box">o</span></span><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-334" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mi" style="display:inline-block;box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-math-I" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-math-I,MJXc-TeX-math-Ix,MJXc-TeX-math-Iw;padding-top:0.423em;padding-bottom:0.265em;box-sizing:content-box">t</span></span></span></span></span></span></span><span id="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-Node-339" class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-mo" style="display:inline-block;color:rgb(64,64,64);font-family:Roboto-Light,Arial,sans-serif;font-size:19.04px;white-space:nowrap;background-color:rgb(252,252,252);box-sizing:content-box"><span class="gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-mjx-char gmail-m_2055843125181197975m_3977498022256638831gmail-m_6426726540138189096gmail-MJXc-TeX-main-R" style="display:block;white-space:pre-wrap;font-family:MJXc-TeX-main-R,MJXc-TeX-main-Rw;padding-bottom:0.528em;box-sizing:content-box">,</span></span>  <br></div><div>where the first term is the total energy of Fe3C with a Fe vacancy, the second one is the total energy of Fe3C (without defect) and the 3rd one is the total energy of a single Fe. x for this case can be 1 because we have a Fe vacancy. Is this a correct way to calculate? </div><div>the second problem is the scf calculation does not converge and begins to fail after almost 75 iterations (see figure) for the case of pure Fe (when i want to calculate Fe-vacancy in BCC-Fe). These conditions also exist for optimization, i can reach neither to convergence for scf nor to an optimized geometry. Here is my input.</div><div><br></div><div><div><img src="cid:ii_jv2qx3kz2" alt="BCC-Fe3.png" width="497" height="304" class="gmail-CToWUd gmail-a6T" tabindex="0" style="cursor: pointer; outline: 0px;"><br></div></div><div><div>&CONTROL</div><div>    calculation = "scf"</div><div>    max_seconds =  8.64000e+04</div><div>    pseudo_dir  = "C:\Users\pseudo"</div><div>/&SYSTEM</div><div>    a                         =  5.03018e+00</div><div>    b                         =  6.73931e+00</div><div>    c                         =  4.49084e+00</div><div>    degauss                   =  1.00000e-02</div><div>    ecutrho                   =  2.25000e+02</div><div>    ecutwfc                   =  2.50000e+01</div><div>    ibrav                     = 8</div><div>    nat                       = 16</div><div>    nspin                     = 2</div><div>    ntyp                      = 2</div><div>    occupations               = "smearing"</div><div>    smearing                  = "gaussian"</div><div>    starting_magnetization(1) =  2.00000e-01</div><div>    starting_magnetization(2) =  0.00000e+00</div><div>/</div><div><br></div><div>&ELECTRONS</div><div>    conv_thr         =  1.00000e-06</div><div>    electron_maxstep = 200</div><div>    mixing_beta      =  4.00000e-01</div><div>    startingpot      = "atomic"</div><div>    startingwfc      = "atomic+random"</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div> 2  2  3  0 0 0</div><div><br></div><div>ATOMIC_SPECIES</div><div>Fe     55.84500  Fe.pbe-nd-rrkjus.UPF</div><div>C      12.01070  C.pbe-rrkjus.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>Fe      0.892203   0.460793   1.491414</div><div>Fe      4.137977   6.278514   2.999431</div><div>Fe      1.622887   6.278514   3.736836</div><div>Fe      3.407293   0.460793   0.754008</div><div>Fe      3.407293   2.908860   0.754008</div><div>Fe      1.622887   3.830447   3.736836</div><div>Fe      4.137977   3.830447   2.999431</div><div>Fe      0.892203   2.908860   1.491414</div><div>Fe      0.184411   1.684827   3.759376</div><div>Fe      4.845769   5.054480   0.731469</div><div>Fe      2.330679   5.054480   1.513954</div><div>Fe      2.699502   1.684827   2.976891</div><div>C       0.618742   5.054480   2.519058</div><div>C       4.411438   1.684827   1.971786</div><div>C       1.896348   1.684827   0.273636</div><div>C       3.133833   5.054480   4.217209</div><div><br></div><div><br></div><div>Thanks in advance</div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>