<div dir="ltr">Dear all<br>I did a cg minmization for BO molecular dynamics its result is:<br> Total stress (GPa)<br> -502.29556521 -0.00085909 0.00005914<br> -0.00085909 -502.29637140 -0.00006054<br>
0.00005914 -0.00006054 -548.75663133<br>.<br>.<br>.<br> nfi tempp E -T.S-mu.nbsp +K_p #Iter<br>Step 35 0 -280.06247 -280.06247 -280.06247 6<br>Step 36 0 -280.06247 -280.06247 -280.06247 6<br>
Step 37 0 -280.06247 -280.06247 -280.06247 6<br>Step 38 0 -280.06247 -280.06247 -280.06247 6<br>Step 39 0 -280.06247 -280.06247 -280.06247 6<br><br>.<br>.<br>.<br>.<br>
Averaged Physical Quantities<br> accumulated this run<br> ekinc : 0.00000 0.00000 (AU)<br> ekin : 145.33184 145.33184 (AU)<br> epot : -473.58591 -473.58591 (AU)<br>
totel energy : -280.03728 -280.03728 (AU)<br> temperature : 0.00000 0.00000 (K )<br> enthalpy : 0.00000 0.00000 (AU)<br> econs : -280.03728 -280.03728 (AU)<br>
pressure : -517.83659 -517.83659 (Gpa)<br> volume : 488.11442 488.11442 (AU)<br><br>I think Total stress and pressure are very high but they are equal .<br>Dose it cause any problem?<br>Still energy from scf run is different with BO run.why?<br>
total energy = -243.33284101 Ry<br><br>good luck<br>bye<br>Mansoureh<br></div>