[QE-users] CP example 08

[KRISHNENDU MUKHERJEE]

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