[QE-users] How ev.x calculate enthalpy?

[Inna Nangoi]

Hi,
I can't figure out how ev.x calculate enthalpy. I checked the ev.f90 and found out that
Enth(i)=Efit(i)+Pfit(i)*V0(i) is the enthalpy (Ry)
But when I try to calculate by hand I don't reach the same value as reported in ev.x
output file (see below) . For example, for V = 120.51
Enth(i)=Efit(i)+Pfit(i)*V0(i)
Enth(i)= -181.23265  + 2.93*120.51 = 171.86161

What am I doing wrong?

# equation of state: murnaghan.        chisq =   0.4329D-07
# V0 =  996.51 a.u.^3,  k0 =   92 kbar,  dk0 =  4.10  d2k0 =  0.000  emin = -181.24780
# V0 =  147.67  Ang^3,  k0 =   9.2 GPa

##########################################################################
# Vol.        E_calc        E_fit       E_diff    Pressure      Enthalpy
# Ang^3         Ry           Ry            Ry        GPa           Ry
##########################################################################
  124.13    -181.23698    -181.23704     0.00005       2.34     -181.10397
  120.51    -181.23265    -181.23269     0.00003       2.93     -181.07085

Best
Inna Nangoi
Stockholm University /Universidade Federal de Juiz de Fora

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