<div>Dear ali kazempour:</div>
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<td valign="top">     entering subroutine stress ...<br><br>          total   stress  (Ry/bohr**3)                   (kbar)     P=  -90.60<br>  -0.00062585   0.00000003   0.00000000        -92.07      0.00      0.00<br>   0.00000003  -0.00062585   0.00000000          0.00    -92.07      0.00<br>
   0.00000000   0.00000000  -0.00059589          0.00      0.00    -87.66</td></tr></tbody></table></blockquote>
<div>I notice that the  stress is &quot;<em><strong>P=  -90.60</strong></em>&quot;. I think this value indicates that your structure do not find equilibrium.</div>
<div>What is the value of &quot;<em><strong>press_conv_thr</strong></em>&quot; when you use vc-relax to optimize the lattice constant?</div>
<div>What is the value of &quot;<strong><em>K_POINTS</em></strong>&quot; for your different calculations?</div>
<div>I think you need to give input and output files for your calculations.<br><br clear="all"> <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China </div></div>