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<p>the equation you should fit is</p>
<p>F(x,y,z)=a+bx+cy+dz+exy+fxz+gyz+hx<font id="yui_3_16_0_ym19_1_1495913247645_6821" color="#000000" face="times new roman, serif">^2</font>+iy<font id="yui_3_16_0_ym19_1_1495913247645_6821" color="#000000" face="times new roman, serif">^2</font>+jz<font id="yui_3_16_0_ym19_1_1495913247645_6821" color="#000000" face="times new roman, serif">^2</font></p>
<p>This is "parabolic" in the 3 dimensions, you have 10 parameters to fit (a,b,c...) and 10 data points<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de BUSHRA SABIR <b_sabir437@yahoo.com><br>
<b>Enviado:</b> sábado, 27 de mayo de 2017 02:32 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] How to fit birch Murnaghan EOS for the orthorhombic case</font>
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<div id="yui_3_16_0_ym19_1_1495913247645_6746" style="font-family:"Helvetica Neue",Helvetica,Arial,"Lucida Grande",sans-serif; font-size:16px">
<div id="yui_3_16_0_ym19_1_1495913247645_6747"><font id="yui_3_16_0_ym19_1_1495913247645_6748" style="color:rgb(34,34,34); font-size:12.8px" face="times new roman, serif">Dear Delamora</font></div>
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<font id="yui_3_16_0_ym19_1_1495913247645_6750" face="times new roman, serif">Thank you for consideration of query.</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6751" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6752" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6753">
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<div id="yui_3_16_0_ym19_1_1495913247645_6754" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6755" face="times new roman, serif"> Sorry for late response because  my previous calculation was deleted as my system was crashed. </font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6756" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6757" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6758">
</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6759" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6760" face="times new roman, serif">Now I re-optimised my orthorhombic structure with option 6 in "x optimize".</font></div>
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<div id="yui_3_16_0_ym19_1_1495913247645_6764" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6765" face="times new roman, serif">I generated 10 structure files and calculation finished without any issue.</font></div>
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<font id="yui_3_16_0_ym19_1_1495913247645_6767" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6768">
</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6769" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6770" face="times new roman, serif">Now I followed your suggestion and tried to fir "<span id="yui_3_16_0_ym19_1_1495913247645_6771" style="color:rgb(0,0,0)">D 2nd degree equation" but could not do it.</span></font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6772" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<span id="yui_3_16_0_ym19_1_1495913247645_6773" style="color:rgb(0,0,0)"><font id="yui_3_16_0_ym19_1_1495913247645_6774" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6775">
</font></span></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6776" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6777" color="#000000" face="times new roman, serif">I tried with different commands but each time I face a new problem.</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6778" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6779" face="times new roman, serif"><font id="yui_3_16_0_ym19_1_1495913247645_6780" color="#000000">I invoke the </font><span id="yui_3_16_0_ym19_1_1495913247645_6781" style="color:rgb(0,0,0)">parabolfit_lapw command
 at terminal and then issue orders of dimension. See below what I am getting for different dimension orders:</span></font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6782" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<span id="yui_3_16_0_ym19_1_1495913247645_6783" style="color:rgb(0,0,0)"><font id="yui_3_16_0_ym19_1_1495913247645_6784" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6785">
</font></span></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6786" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6787" face="times new roman, serif"><span id="yui_3_16_0_ym19_1_1495913247645_6788" style="color:rgb(0,0,0)">A.</span><font id="yui_3_16_0_ym19_1_1495913247645_6789" color="#000000">#</font><span id="yui_3_16_0_ym19_1_1495913247645_6790" style="color:rgb(0,0,0)"> parabolfit_lapw </span></font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6791" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6792" face="times new roman, serif"><span id="yui_3_16_0_ym19_1_1495913247645_6793" style="color:rgb(0,0,0)"> </span><font id="yui_3_16_0_ym19_1_1495913247645_6794" color="#000000">enter dimensionality (2-4) of fit:</font></font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6795" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6796" color="#000000" face="times new roman, serif">2</font></div>
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<font id="yui_3_16_0_ym19_1_1495913247645_6798" color="#000000" face="times new roman, serif">ls: No match.</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6799" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6800" color="#000000" face="times new roman, serif">ls: No match.</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6801" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6802" color="#000000" face="times new roman, serif">pmo_opt6.ene and pmo_opt6.latparam generated</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6803" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6804" color="#000000" face="times new roman, serif"> Enter dimension of fit (number of variable lattice parameters, 1-6):</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6805" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6806" color="#000000" face="times new roman, serif">           2  fitcase           6  parameter</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6807" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6808" color="#000000" face="times new roman, serif"> lowest data point:  0.000000000000000E+000  0.000000000000000E+000</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6809" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6810" color="#000000" face="times new roman, serif">  0.000000000000000E+000</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6811" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6812" color="#000000" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6813">
</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6814" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6815" color="#000000" face="times new roman, serif"> INCONSISTENT DIMENSIONS</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6816" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6817" color="#000000" face="times new roman, serif"> Parabolic equation of state:         info          66</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6818" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6819" color="#000000" face="times new roman, serif"> E = x1 + x2(a-x3)^2</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6820" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6821" color="#000000" face="times new roman, serif">        + x4(b-x5)^2 + x6(a-x3)(b-x5)</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6822" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6823" color="#000000" face="times new roman, serif">Fitparameter are</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6824" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6825" color="#000000" face="times new roman, serif">          1.000000          0.100000          0.000000          0.100000</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6826" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6827" color="#000000" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6828">
</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6829" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6830" color="#000000" face="times new roman, serif">          0.000000          0.100000</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6831" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6832" color="#000000" face="times new roman, serif">           0</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6833" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6834" color="#000000" face="times new roman, serif">         lattic parameters       energy         de(EOS)</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6835" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6836" color="#000000" face="times new roman, serif">                  Sigma:          0.000000</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6837" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6838" color="#000000" face="times new roman, serif"> Optionally create data points from fit function</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6839" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6840" color="#000000" face="times new roman, serif"> Enter number of datapoints for your           2 dimensional Energy surface</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6841" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6842" color="#000000" face="times new roman, serif"> NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6843" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6844" color="#000000" face="times new roman, serif">  generate 2D-cuts</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6845" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6846" color="#000000" face="times new roman, serif">0.0u 0.0s 0:00.03 66.6% 0+0k 120+8io 1pf+0w</font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6847" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6848" face="times new roman, serif"><font id="yui_3_16_0_ym19_1_1495913247645_6849" color="#000000">kcbhamu@Lenovo-B570:~/wien_ work/sabir/MP/pmo</font><span id="yui_3_16_0_ym19_1_1495913247645_6850" style="color:rgb(0,0,0)"> </span></font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6851" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<span id="yui_3_16_0_ym19_1_1495913247645_6852" style="color:rgb(0,0,0)"><font id="yui_3_16_0_ym19_1_1495913247645_6853" face="times new roman, serif"><br id="yui_3_16_0_ym19_1_1495913247645_6854">
</font></span></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6855" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6856" face="times new roman, serif"><font id="yui_3_16_0_ym19_1_1495913247645_6857" color="#000000">B.  #</font><span id="yui_3_16_0_ym19_1_1495913247645_6858" style="color:rgb(0,0,0)"> parabolfit_lapw </span></font></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6859" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:12.8px">
<font id="yui_3_16_0_ym19_1_1495913247645_6860" color="#000000" face="times new roman, serif">
<div id="yui_3_16_0_ym19_1_1495913247645_6861">enter dimensionality (2-4) of fit:</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6862">3</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6863">scf: Undefined variable.</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6864"><br id="yui_3_16_0_ym19_1_1495913247645_6865">
</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6866">C. <font id="yui_3_16_0_ym19_1_1495913247645_6867" color="#000000">#</font> parabolfit_lapw </div>
<div id="yui_3_16_0_ym19_1_1495913247645_6868">
<div id="yui_3_16_0_ym19_1_1495913247645_6869">enter dimensionality (2-4) of fit:</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6870">4</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6871">ls: No match.</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6872">ls: No match.</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6873">pmo_opt6.ene and pmo_opt6.latparam generated</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6874"> Enter dimension of fit (number of variable lattice parameters, 1-6):</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6875">           4  fitcase          15  parameter</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6876"> lowest data point:  0.000000000000000E+000  0.000000000000000E+000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6877">  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6878"><br id="yui_3_16_0_ym19_1_1495913247645_6879">
</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6880"> INCONSISTENT DIMENSIONS</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6881"> Parabolic equation of state:         info          66</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6882"> E = x1 + x2(a-x3)^2</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6883">        + x4(b-x5)^2 + x6(a-x3)(b-x5)</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6884">        + x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6885">        + x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) + x15(c-x8)(d-x12)</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6886">Fitparameter are</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6887">          1.000000          0.100000          0.000000          0.100000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6888"><br id="yui_3_16_0_ym19_1_1495913247645_6889">
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<div id="yui_3_16_0_ym19_1_1495913247645_6890">          0.000000          0.100000          0.100000          0.000000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6891"><br id="yui_3_16_0_ym19_1_1495913247645_6892">
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<div id="yui_3_16_0_ym19_1_1495913247645_6893">          0.100000          0.100000          0.100000          0.000000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6894"><br id="yui_3_16_0_ym19_1_1495913247645_6895">
</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6896">          0.100000          0.100000          0.100000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6897">           0</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6898">         lattic parameters       energy         de(EOS)</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6899">                  Sigma:          0.000000</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6900"> Optionally create data points from fit function</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6901"> Enter number of datapoints for your           4 dimensional Energy surface</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6902"> NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6903">  generate 2D-cuts</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6904">0.0u 0.0s 0:00.01 0.0% 0+0k 0+8io 0pf+0w</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6905"><br id="yui_3_16_0_ym19_1_1495913247645_6906">
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<div id="yui_3_16_0_ym19_1_1495913247645_6907"><br id="yui_3_16_0_ym19_1_1495913247645_6908">
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<div id="yui_3_16_0_ym19_1_1495913247645_6909">I also saw one suggestion from Dr. Fecher but I could not implant it:</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6910"><br id="yui_3_16_0_ym19_1_1495913247645_6911">
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<div id="yui_3_16_0_ym19_1_1495913247645_6912"><a rel="nofollow" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03070.html" id="LPlnk837963" style="color:rgb(17,85,204)" previewremoved="true">http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac. at/msg03070.html</a><a rel="nofollow" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03070.html" id="yui_3_16_0_ym19_1_1495913247645_6914" style="color:rgb(17,85,204)"><br id="yui_3_16_0_ym19_1_1495913247645_6915">
</a></div>
<div id="yui_3_16_0_ym19_1_1495913247645_6916"><br id="yui_3_16_0_ym19_1_1495913247645_6917">
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<div id="yui_3_16_0_ym19_1_1495913247645_6918">I do not know what more information I should supply here.</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6919"><br id="yui_3_16_0_ym19_1_1495913247645_6920">
</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6921">Could you please suggest me in some more detail?</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6922"><br id="yui_3_16_0_ym19_1_1495913247645_6923">
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<div id="yui_3_16_0_ym19_1_1495913247645_6924"><br id="yui_3_16_0_ym19_1_1495913247645_6925">
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<div id="yui_3_16_0_ym19_1_1495913247645_6926">I have the following scf file:</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6927">
<div id="yui_3_16_0_ym19_1_1495913247645_6928">case_opt6_1.scf  case_opt6_5.scf                  case_opt6_abc___2.0_default. scf  case_opt6_abc___6.0_default. scf</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6929">case_opt6_2.scf  case_opt6_6.scf                  case_opt6_abc___3.0_default. scf  case_opt6_abc___7.0_default. scf</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6930">case_opt6_3.scf  case_opt6_abc__10.0_default. scf  case_opt6_abc___4.0_default. scf  case_opt6_abc___8.0_default. scf</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6931">case_opt6_4.scf  case_opt6_abc___1.0_default. scf  case_opt6_abc___5.0_default. scf  case_opt6_abc___9.0_default. scf</div>
</div>
<div id="yui_3_16_0_ym19_1_1495913247645_6932"><br id="yui_3_16_0_ym19_1_1495913247645_6933">
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<div dir="ltr" id="yui_3_16_0_ym19_1_1495913247645_6934">Regards</div>
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