<div dir="ltr"><div dir="ltr">On Fri, May 8, 2020 at 10:07 AM Inna Nangoi <<a href="mailto:inna.nangoi@mmk.su.se">inna.nangoi@mmk.su.se</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div id="gmail-m_-7937520945788053019divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">2.93 GPa = 29.3 kbar (Ry/Bohr^3)
</div></div></blockquote><div><br></div><div id="gmail-m_-7937520945788053019divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">1 kbar is not 1 Ry/Bohr^3</div><div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr"><br></div><div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif">Paolo</div><div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif"><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div bgcolor="#FFFFFF">
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<div id="gmail-m_-7937520945788053019divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>><br>
<b>Sent:</b> 08 May 2020 09:29:58<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] How ev.x calculate enthalpy?</font>
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<p><tt>dear Inna,</tt></p>
<p><tt><br>
</tt></p>
<p><tt> in the output file energies and enthalpies are written in Ry, volumes in A^3 and pressures in GPa</tt></p>
<p><tt> in order to apply directly the enthalpy formula everything should be given with consistent units.</tt></p>
<p><tt> if you check the ev.f90 code (in PW/tools) there are unit conversion factors when using the pressure</tt></p>
<p><tt><br>
</tt></p>
<p>line 304: epv(i) = etot(i) + p(i)*v0(i) / ry_kbar<br>
</p>
<p><br>
</p>
<p> and when printing the volume</p>
<p><br>
</p>
<p>lines 350-352:</p>
<p> WRITE(iun,'(f8.2,2x,f12.5, 2x,f12.5, f12.5, 3x, f8.2, 3x,f12.5)') &<br>
( v0(i)*bohr_radius_angs**3, etot(i), efit(i), &<br>
etot(i)-efit(i), p(i)/gpa_kbar, epv(i), i=1,npt )</p>
<p><br>
</p>
<p> best</p>
<p><br>
</p>
<p>stefano<br>
</p>
<p><br>
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<div>On 08/05/20 09:01, Inna Nangoi wrote:<br>
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<div id="gmail-m_-7937520945788053019divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<div>Hi, <br>
</div>
<div>I can't figure out how ev.x calculate enthalpy. I checked the ev.f90 and found out that
<br>
</div>
<div><span>Enth(i)=Efit(i)+Pfit(i)*V0(i) is the enthalpy (Ry)</span></div>
<div>But when I try to calculate by hand I don't reach the same value as reported in ev.x
<br>
</div>
<div>output file (see below) . For example, for V = <span>120.51</span> <br>
</div>
<div><span>Enth(i)=Efit(i)+Pfit(i)*V0(i)</span></div>
<div><span>Enth(i)= <span>-181.23265 </span>+ 2.93*120.51 = 171.86161</span><span>
<div><br>
</div>
</span><span></span><span></span><span></span>What am I doing wrong?</div>
<div><br>
</div>
<div># equation of state: murnaghan. chisq = 0.4329D-07<br>
# V0 = 996.51 a.u.^3, k0 = 92 kbar, dk0 = 4.10 d2k0 = 0.000 emin = -181.24780<br>
# V0 = 147.67 Ang^3, k0 = 9.2 GPa<br>
<br>
##########################################################################<br>
# Vol. E_calc E_fit E_diff Pressure Enthalpy<br>
# Ang^3 Ry Ry Ry GPa Ry<br>
##########################################################################<br>
<div> 124.13 -181.23698 -181.23704 0.00005 2.34 -181.10397<br>
120.51 -181.23265 -181.23269 0.00003 2.93 -181.07085</div>
<br>
Best</div>
<div>Inna Nangoi</div>
<div>Stockholm University /Universidade Federal de Juiz de Fora<br>
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