<br clear="all">hello :<br> i am doing relax calculation, and my cell lattice parameter is obtained from experiment.<br>The hexagonal crystal has unit cell dimensions 4.5181 Å (a) and 7.3560 Å (c)
(90º, 90º, 120º, 4 molecules, at 250 K) <a id="r382" title="go to cited reference" href="ref4.html#r382" name="r382"></a> <br>the force on every atoms is OK<br>but the STRSS SECTION is: <br> entering subroutine stress ...<br>
<br> total stress (Ry/bohr**3) (kbar) P= -13.55<br> -0.00009429 -0.00000007 -0.00000009 -13.87 -0.01 -0.01<br> -0.00000007 -0.00008866 -0.00000020 -0.01 -13.04 -0.03<br>
-0.00000009 -0.00000020 -0.00009344 -0.01 -0.03 -13.75<br>why P is so big ?<br>I add K Pionts, but the results is still like that ?<br>should i do vc-relax?<br>thank you !<br><br><br>-- <br>Xu Yuehua<br>
physics Department of Nanjing university<br>China<br>