<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0">Dear all,</p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0"><br></p>
<p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0">I am trying
to use thermo_pw in order to calculate the elastic constants of V3Fe
(L12 phase). C_ii (i = 1-6) constants turn out to be negative. I tried
to increase e_cut and kpoint, but all of these values remain negative
with a larger magnitude.</p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0"><br></p>
<p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0">Could anyone please help me solve this problem? Any sort of help will be thankfully acknowledged.</p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0"><br></p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0">Please find the inputs and outputs attached.</p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0"></p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0"><br></p><p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0"><br></p>
<p style="color: #252525;" class="Nzg5MjBfODQxODk2NDVfMTI_0">Bests,</p><pre><br>Mohammad Moaddeli<br>Materials Science and Engineering Department,<br>Shiraz University</pre></body></html>