[Pw_forum] BO molecular dynamics

[Mansoureh Pashangpour]

Dear all
I did a cg minmization for BO molecular dynamics its result is:
 Total stress (GPa)
     -502.29556521        -0.00085909         0.00005914
       -0.00085909      -502.29637140        -0.00006054
        0.00005914        -0.00006054      -548.75663133
.
.
.
       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    35       0   -280.06247   -280.06247   -280.06247     6
Step    36       0   -280.06247   -280.06247   -280.06247     6
Step    37       0   -280.06247   -280.06247   -280.06247     6
Step    38       0   -280.06247   -280.06247   -280.06247     6
Step    39       0   -280.06247   -280.06247   -280.06247     6

.
.
.
.
   Averaged Physical Quantities
                      accumulated      this run
   ekinc         :        0.00000       0.00000 (AU)
   ekin          :      145.33184     145.33184 (AU)
   epot          :     -473.58591    -473.58591 (AU)
   totel energy  :     -280.03728    -280.03728 (AU)
   temperature   :        0.00000       0.00000 (K )
   enthalpy      :        0.00000       0.00000 (AU)
   econs         :     -280.03728    -280.03728 (AU)
   pressure      :     -517.83659    -517.83659 (Gpa)
   volume        :      488.11442     488.11442 (AU)

I think Total stress and pressure are very high but they are equal .
Dose it cause any problem?
Still energy from scf run is different with BO run.why?
total energy              =  -243.33284101 Ry

good luck
bye
Mansoureh
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