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    <div class="moz-cite-prefix">Dear Xiao,<br>
         there is a factor of 4 in the volume per unit-cell between sc
      and fcc. just geometry.<br>
         I don't really know what you have calculated but the energy one
      should feed to ev.x is the energy per unit cell as you have used
      in the pw.x calculation. So if in the ev.x input you say that your
      cell is fcc then you should use the energy computed with the fcc
      unit cell (1 Pd atom per cell). If your energy was computed in the
      sc unit cell (that has 4 Pd atoms in the unit cell) then you
      should specify sc in the ev.x input. just be consistent. <br>
      <br>
      stefano<br>
      <br>
      On 20/04/2015 22:31, Xiao wrote:<br>
    </div>
    <blockquote
      cite="mid:BLU436-SMTP2571C4769DBEC059B56A395F8E00@phx.gbl"
      type="cite">
      <meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
      <div class="">Dear Stefano,</div>
      Yes! I used a fcc unit cell. It should have a factor 4. Thank
      you!!!
      <div class="">But can you explain why there is a 4 times relation
        between fcc and sc?</div>
      <div class="">I don’t really understand why it happens.</div>
      <div class=""><br class="">
      </div>
      <div class="">best</div>
      <div class="">xiao<br class="">
        <div>
          <blockquote type="cite" class="">
            <div class="">On 20 Apr 2015, at 22:09, stefano de gironcoli
              <<a moz-do-not-send="true"
                href="mailto:degironc@sissa.it" class="">degironc@sissa.it</a>>
              wrote:</div>
            <br class="Apple-interchange-newline">
            <div class="">
              <div class="moz-cite-prefix" style="font-family:
                Helvetica; font-size: 12px; font-style: normal;
                font-variant: normal; font-weight: normal;
                letter-spacing: normal; line-height: normal; orphans:
                auto; text-align: start; text-indent: 0px;
                text-transform: none; white-space: normal; widows: auto;
                word-spacing: 0px; -webkit-text-stroke-width: 0px;
                background-color: rgb(255, 255, 255);">Dear Xiao,<br
                  class="">
                  are you using the fcc unit cell (1 atom/cell) or the
                SC one (4 atoms/cell) ?<br class="">
                  that would make a factor of 4 in your bulk modulus.<br
                  class="">
                stefano<br class="">
                <br class="">
                On 20/04/2015 21:34, 杨潇 wrote:<br class="">
              </div>
              <blockquote
                cite="mid:BAY167-W42F649013C36A7693F22A6F8E00@phx.gbl"
                type="cite" style="font-family: Helvetica; font-size:
                12px; font-style: normal; font-variant: normal;
                font-weight: normal; letter-spacing: normal;
                line-height: normal; orphans: auto; text-align: start;
                text-indent: 0px; text-transform: none; white-space:
                normal; widows: auto; word-spacing: 0px;
                -webkit-text-stroke-width: 0px; background-color:
                rgb(255, 255, 255);" class="">
                <div dir="ltr" class=""><span style="color: rgb(68, 68,
                    68); font-family: 微软雅黑; line-height:
                    22.7199993133545px; background-color: rgb(255, 255,
                    255);" class="">Dear All,</span>
                  <div class=""><font class="" color="#444444"
                      face="微软雅黑"><span style="line-height:
                        22.7199993133545px;" class=""><br class="">
                      </span></font></div>
                  <div class=""><font class="" color="#444444"
                      face="微软雅黑"><span style="line-height:
                        22.7199993133545px;" class=""><i class=""><b
                            class="">Sorry for my mistake of previous
                            email! It should be Ry I used.</b></i><br
                          class="">
                      </span></font>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class=""><br
                        style="line-height: 22.7199993133545px;"
                        class="">
                    </div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class="">As
                      I am using the ev.x to fitting EOS on Pd. I got
                      the wrong bulk modulus. Here is my procedure.
                      Please  help me check what’s wrong with my
                      fitting? </div>
                    <div style="line-height: 22.7199993133545px;
                      font-family: 微软雅黑; background-color: rgb(255, 255,
                      255);" class=""><span style="color: rgb(68, 68,
                        68);" class="">input data in Å and<span
                          class="Apple-converted-space"> </span></span><font
                        class="" color="#d24726">Ry</font><font class=""
                        color="#444444">.</font></div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class=""><br
                        style="line-height: 22.7199993133545px;"
                        class="">
                    </div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class="">
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">3.7351 
                            -1.455513098</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">3.8129 
                            -1.5041846</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">3.8907 
                            -1.527184909</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">3.9685 
                            -1.530334715</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">4.0463 
                            -1.51819883</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">4.1241 
                            -1.4945274</span></font></div>
                    </div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class=""><br
                        style="line-height: 22.7199993133545px;"
                        class="">
                    </div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class="">
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">     Lattice
                            parameter or Volume are in (au, Ang) >
                            Ang</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">    <span
                              class="Apple-converted-space"> </span>Assuming
                            Angstrom</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">    <span
                              class="Apple-converted-space"> </span>Enter
                            type of bravais lattice (fcc, bcc, sc,
                            noncubic) > fcc</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">    <span
                              class="Apple-converted-space"> </span>Enter
                            type of equation of state :</span></font></div>
                      <div style="line-height: 22.7199993133545px;"
                        class=""><font style="line-height: normal;"
                          class="" face="Menlo" size="1"><span
                            style="line-height: 17.0400009155273px;
                            font-size: 11px;" class="">    <span
                              class="Apple-converted-space"> </span>1=birch1,
                            2=birch2, 3=keane, 4=murnaghan > 2</span></font></div>
                    </div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class=""><font
                        style="line-height: normal;" class=""
                        face="Menlo" size="1"><span style="line-height:
                          17.0400009155273px; font-size: 11px;" class="">then
                          I get the output file like below:</span></font></div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class=""><font
                        style="line-height: normal;" class=""
                        face="Menlo" size="1"><span style="line-height:
                          17.0400009155273px; font-size: 11px;" class=""><br
                            style="line-height: 17.0400009155273px;"
                            class="">
                        </span></font></div>
                    <div style="line-height: 22.7199993133545px; color:
                      rgb(68, 68, 68); font-family: 微软雅黑;
                      background-color: rgb(255, 255, 255);" class=""><font
                        style="line-height: normal;" class=""
                        face="Menlo" size="1"><span style="line-height:
                          17.0400009155273px; font-size: 11px;" class="">
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1"># equation of
                              state: birch 3rd order.  chisq =
                              0.3034D-10</font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1"># a0 =  7.4514
                              a.u., k0 = 6726 kbar, dk0 =  5.51 d2k0 =
                              -0.001 emin =   -1.53118</font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1"># a0 =  3.94309
                              Ang, </font><font style="line-height:
                              normal;" class="" color="#E32400">k0 =
                              672.7 GPa</font><font style="line-height:
                              normal;" class="" color="#5330E1">,  V0 =
                              103.430 (a.u.)^3,  V0 = 15.327 A^3 </font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><br style="line-height:
                              17.0400009155273px;" class="">
                          </div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1">#########################################################################</font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1"># Lat.Par      
                              E_calc        E_fit       E_diff   
                              Pressure      Enthalpy</font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1"># Ang            
                              Ry           Ry            Ry        GPa  
                                      Ry</font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5330E1">#########################################################################</font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""> <span
                              class="Apple-converted-space"> </span>3.73510 
                                -1.45551      -1.45551     0.00000    
                            170.75       -0.43510</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""> <span
                              class="Apple-converted-space"> </span>3.81290 
                                -1.50418      -1.50418    -0.00000     
                            89.34       -0.93621</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""> <span
                              class="Apple-converted-space"> </span>3.89070 
                                -1.52718      -1.52719     0.00001     
                            30.14       -1.32358</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""> <span
                              class="Apple-converted-space"> </span>3.96850 
                                -1.53033      -1.53033    -0.00001    
                            -12.29       -1.61843</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""> <span
                              class="Apple-converted-space"> </span>4.04630 
                                -1.51820      -1.51820     0.00001    
                            -42.10       -1.83804</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""> <span
                              class="Apple-converted-space"> </span>4.12410 
                                -1.49453      -1.49453    -0.00000    
                            -62.42       -1.99662</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><font style="line-height: normal;"
                              class="" color="#5E34FF">~                
                                                                       
                                              </font></div>
                          <div style="line-height: 17.0400009155273px;"
                            class="">The k0 here is 672.7GPa, it should
                            be 180GPa more or less. And I fitted same
                            data with another software, it gives me
                            167GPa.</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><br style="line-height:
                              17.0400009155273px;" class="">
                          </div>
                          <div style="line-height: 17.0400009155273px;"
                            class="">So Please Help Me What’s Wrong With
                            My Fitting?</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><br style="line-height:
                              17.0400009155273px;" class="">
                          </div>
                          <div style="line-height: 17.0400009155273px;"
                            class="">Thank you!!!</div>
                          <div style="line-height: 17.0400009155273px;"
                            class=""><br style="line-height:
                              17.0400009155273px;" class="">
                          </div>
                          <div style="line-height: 17.0400009155273px;"
                            class="">best</div>
                          <div style="line-height: 17.0400009155273px;"
                            class="">xiao</div>
                        </span></font></div>
                  </div>
                </div>
                <br class="">
                <fieldset class="mimeAttachmentHeader"></fieldset>
                <br class="">
                <pre class="" wrap="">_______________________________________________
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                -webkit-text-stroke-width: 0px; background-color:
                rgb(255, 255, 255);" class="">
              <a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org"
                style="font-family: Helvetica; font-size: 12px;
                font-style: normal; font-variant: normal; font-weight:
                normal; letter-spacing: normal; line-height: normal;
                orphans: auto; text-align: start; text-indent: 0px;
                text-transform: none; white-space: normal; widows: auto;
                word-spacing: 0px; -webkit-text-stroke-width: 0px;
                background-color: rgb(255, 255, 255);" class="">Pw_forum@pwscf.org</a><br
                style="font-family: Helvetica; font-size: 12px;
                font-style: normal; font-variant: normal; font-weight:
                normal; letter-spacing: normal; line-height: normal;
                orphans: auto; text-align: start; text-indent: 0px;
                text-transform: none; white-space: normal; widows: auto;
                word-spacing: 0px; -webkit-text-stroke-width: 0px;
                background-color: rgb(255, 255, 255);" class="">
              <a moz-do-not-send="true"
                href="http://pwscf.org/mailman/listinfo/pw_forum"
                style="font-family: Helvetica; font-size: 12px;
                font-style: normal; font-variant: normal; font-weight:
                normal; letter-spacing: normal; line-height: normal;
                orphans: auto; text-align: start; text-indent: 0px;
                text-transform: none; white-space: normal; widows: auto;
                word-spacing: 0px; -webkit-text-stroke-width: 0px;
                background-color: rgb(255, 255, 255);" class="">http://pwscf.org/mailman/listinfo/pw_forum</a></div>
          </blockquote>
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        <br class="">
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      <pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
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