<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt"><div>Dear,</div><pre>I am doing MD calculation in QuantumEspresso-5.0.1, and have a question now...<br>--------------------------------------------------------------------------------<br> ion_dynamics='verlet',<br> ion_temperature='rescale-v',<br><a href="" name="ion_temperature"></a> tempw= 300.D0, nraise=20,<br>--------------------------------------------------------------------------------<br>the pressure "explose"<br>--------------------------------------------------------------------------------<br> entering subroutine stress ...<br><br> total stress (Ry/bohr**3) (kbar) P=********<br> 2.07818609 -0.00035530 -0.00032388 305711.68 -52.27 -47.64<br> -0.00035530 2.07808402 0.00031769 -52.27 305696.66 46.73<br> -0.00032388 0.00031769 2.07750616
-47.64 46.73 305611.66<br>--------------------------------------------------------------------------------<br>there is someone have the same problem?<br>thanks in advance<br><br><br>========================<br>Sakhraoui Taoufik<br>PhD student<br>LMCN, MONASTIR, TUNISIA<br>========================<br></pre></div></body></html>