<div dir="ltr"><div>hi all here :</div>
<div> i am doing the relax job ,and the final force and stress is below:</div>
<div>i think the force is OK, but i am wondering the stress, is it OK ? please give me some hints about the stress!</div>
<div>i will be appreciated </div>
<div> atom 1 type 1 force = 0.00007018 0.00002245 0.00006498<br> atom 2 type 1 force = 0.00005086 -0.00008932 -0.00000841<br> atom 3 type 1 force = -0.00007008 0.00002623 -0.00000841<br>
atom 4 type 1 force = -0.00006425 0.00004599 0.00003014<br> atom 5 type 1 force = -0.00002315 0.00000809 -0.00001995<br> atom 6 type 1 force = -0.00003537 -0.00001800 0.00000374<br>
atom 7 type 1 force = 0.00005869 0.00001524 0.00000622<br> atom 8 type 1 force = -0.00000484 -0.00004491 -0.00000012<br> atom 9 type 1 force = -0.00001452 0.00004794 -0.00006021<br>
atom 10 type 1 force = 0.00003603 -0.00000450 0.00000211<br> atom 11 type 1 force = 0.00002750 0.00001320 -0.00005575<br> atom 12 type 1 force = -0.00002557 0.00001401 0.00001566<br>
atom 13 type 1 force = 0.00009605 -0.00002151 0.00005370<br> atom 14 type 1 force = 0.00003301 -0.00007073 -0.00003975<br> atom 15 type 2 force = 0.00000298 0.00000041 -0.00001313<br>
atom 16 type 2 force = -0.00005178 -0.00000168 -0.00001090<br> atom 17 type 2 force = -0.00000155 0.00001193 0.00002975<br> atom 18 type 2 force = -0.00001487 0.00000621 0.00001093<br>
atom 19 type 2 force = -0.00001029 0.00000516 -0.00004670<br> atom 20 type 2 force = 0.00002293 -0.00000863 0.00000876<br> atom 21 type 2 force = -0.00008195 0.00004243 0.00003734</div>
<p> Total force = 0.000303 Total SCF correction = 0.000006</p>
<p><br> entering subroutine stress ...</p>
<p> <font color="#ff0000"> total stress (Ry/bohr**3) (kbar) P= -0.32<br> -0.00000304 -0.00000004 0.00000024 -0.45 -0.01 0.04<br> -0.00000004 -0.00000332 0.00000004 -0.01 -0.49 0.01<br>
0.00000024 0.00000004 -0.00000020 0.04 0.01 -0.03<br></font><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China<br></p></div>