<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Dear Sir,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
While running IRelast for the same cubic material, I changed volume optimization of percentage parameter and also rmt reduction. In results, I am getting linear curve and reverse parabola. In 4<span><sup>th</sup> fitting, result cant be found for Reuss and
Hill elastic constant prediction. </span>Moreover, the same syntax error is also there.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Kindly help<br>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> AJAY SINGH VERMA<br>
<b>Sent:</b> Thursday, September 8, 2022 9:03 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at>; m_jamal57@yahoo.com <m_jamal57@yahoo.com><br>
<b>Subject:</b> IRelast error in C_ana_elast_lapw</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear all,</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
While running C_ana_elast_lapw for my compound, I am getting following error given below in order of fit 4. Result for order 2 and 3 is being shown properly. Output order file has been attached.<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Kindly help.<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ORDER OF FIT IS : 4 , At volume = 2365.41197 (bohr^3) ########
<div>(c11-c12) = 175.946 (GPa)</div>
<div>(c11+2c12) = -0.091 (GPa)</div>
<div>(c44) = 1.175 (GPa)</div>
<div>________________________________________</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>(standard_in) 1: syntax error</div>
<div>c11 = 117.267 (GPa)</div>
<div>c12 = -58.679 (GPa)</div>
<div>c44 = 1.175 (GPa)</div>
<div>=======================================================================</div>
<div><br>
</div>
<div>Prediction VOIGT Bulk modulus by using elastic constant values = -.030 (GPa)</div>
<div>Prediction REUSS Bulk modulus by using elastic constant values = (GPa)</div>
<div>Prediction HILL Bulk modulus by using elastic constant values = (GPa)</div>
<div><br>
</div>
<div>Prediction VOIGT Shear modulus by using elastic constant values = 35.894 (GPa)</div>
<div>Prediction REUSS Shear modulus by using elastic constant values = (GPa)</div>
<div>Prediction HILL Shear modulus by using elastic constant values = (GPa)</div>
<div><br>
</div>
<div>Prediction VOIGT Young modulus by using elastic constant values = -.270 (GPa)</div>
<div>Prediction REUSS Young modulus by using elastic constant values = (GPa)</div>
<div>Prediction HILL Young modulus by using elastic constant values = (GPa)</div>
<div><br>
</div>
<div>Prediction VOIGT Poisson's coefficient by using elastic constant values = -1.003
</div>
<div>Prediction REUSS Poisson's coefficient by using elastic constant values = </div>
<div>Prediction HILL Poisson's coefficient by using elastic constant values = <br>
</div>
<div><br>
</div>
<div>You can find these data in the output-order file.<br>
<br>
</div>
<div><br>
</div>
<div>Thanks and Regards.<br>
</div>
<br>
</div>
</div>
</body>
</html>