Hello,
In continuation to my earlier e-mail here is the final *.evp output:
# nfi time(ps) ekinc T_cell(K) Tion(K) etot
enthal econs econt Volume
Pressure(GPa) EXX EVDW
5 1.511803E-02 0.000000E+00 0.000000E+00 2.408190E+02
-797.15162372 0.00000000 -797.13224272 -797.13262893
3.031904E+05 -0.00000
10 3.023605E-02 0.000000E+00 0.000000E+00 1.104012E+03
-797.19457847 0.00000000 -797.12612075 -797.13259855
3.031904E+05 -0.00000
And in the *.out file:
Averaged Physical Quantities
accumulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 130.25771 130.25771 (AU)
epot : -1065.43490 -1065.43490 (AU)
total energy : -797.16026 -797.16026 (AU)
temperature : 403.06226 403.06226 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -797.13092 -797.13092 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 303190.38326 303190.38326 (AU)
Kindly let me know if further information is required to check the
appropriateness of the input parameters,
Thank you,
Regards,
Krishnendu
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