<div dir="ltr">Dear Users<div><br></div><div>I run some test calculations for EFG values for different compounds (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in agreement with that of previous values. Then I computed the EFG values with WIEN2K and are in strong agreement with previous as well as VASP values.</div><div><br></div><div><br></div><div>But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with that of VASP values (no previous study available). Actually for Ge and O they agree <b><font color="#ff0000">but for Co and Ba WIEN2K computed values are almost double</font></b>. Could you please guide me where the problem is? I am drawing a table containing the EFG values and also attaching the structure file.</div><div>
        
        
        


<table width="366" cellpadding="4" cellspacing="0">
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        <col width="166">
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                <td width="182" style="border-top-width:1px;border-style:solid none solid solid;border-top-color:rgb(0,0,0);border-bottom-width:1px;border-bottom-color:rgb(0,0,0);border-left-width:1px;border-left-color:rgb(0,0,0);padding:0.04in 0in 0.04in 0.04in">
                        <p>WIEN2K calculated values</p>
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                <td width="166" style="border:1px solid rgb(0,0,0);padding:0.04in">
                        <p>VASP calculated values 
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                        <p>             V_zz (V/m²)</p>
                        <p>Co1             13.22  
                        </p>
                        <p>Co2             13.20  
                        </p>
                        <p> 
                        </p>
                        <p> Ba              -15.02 
</p>
                        <p> 
                        </p>
                        <p> Ge               7.49</p>
                        <p> 
                        </p>
                        <p>  O1               9.32</p>
                        <p>   
                        </p>
                        <p>  O2               9.93</p>
                        <p>   
                        </p>
                        <p>  O3               9.42</p>
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                <td width="166" style="border-style:none solid solid;border-bottom-width:1px;border-bottom-color:rgb(0,0,0);border-left-width:1px;border-left-color:rgb(0,0,0);border-right-width:1px;border-right-color:rgb(0,0,0);padding:0in 0.04in 0.04in">
                        <p>                  V_zz (V/m²)</p>
                        <p>Co1                 5.97  
                        </p>
                        <p>Co2                 5.97  
                        </p>
                        <p> 
                        </p>
                        <p> Ba                  -8.55 
</p>
                        <p> 
                        </p>
                        <p> Ge                   7.54</p>
                        <p> 
                        </p>
                        <p>  O1                   9.73</p>
                        <p>   
                        </p>
                        <p>  O2                 10.35</p>
                        <p>   
                        </p>
                        <p>  O3                 9.00</p>
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</tbody></table></div><div><br></div><div><br clear="all"><div><br></div><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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