<div dir="ltr"><div dir="auto" style="overflow-wrap: break-word;"><div dir="auto" style="overflow-wrap: break-word;">Dear Wien2k Users and experts,<div><br></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)">I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my calculations is to get X-ray structure factors Fg from case.clmsum by lapw3. <br></span></div><div><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px;background-color:rgb(255,255,255)"><br></span></font></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px">In order to calculate the X-ray structure factors of pure Cu (FCC structure) for</span></font></span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)"> independent atom model(IAM) </span><span style="font-size:12.8px;color:rgb(34,34,34);font-family:arial,sans-serif;background-color:rgb(255,255,255)">by Wien2k, I just use the <b>starting point (without any SCF iterative calculations)</b> for the DFT calculation (<b>before the first SCF iteration cycle</b>), which is build up from superposition of isolated Cu atoms' electron densities. In details, I ran the command "init_lapw -b -ecut -9 -numk 10000" to get Hartree-Fock calculations and generate the file case.clmsum. Then I used the file case.clmsum to calculate the X-ray structure factors Fg by lapw3 (I use the normalization option "TOT"). However, these X-ray structure factors for IAM are quite different from the ones calculated by conventional Hartree-Fock method (Doyle & Turner, 1968). I am not sure if this treatment (super-positioning electron densities of each atoms calculated by Hartree-Fock method within the lattice) is right to calculate the X-ray structure factors for independent atom model.</span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px"><br></span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px">The comparison between X-ray structure factors of Cu for IAM calculated by Wien2k Hartree-Fock method and X-ray structure factors of Cu for IAM calculated by conventional Hartree-Fock method published by Doyle and Turner in 1968 are shown in Appendix.<br></span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px"><br></span></font></span></div><br><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px">(PS:
Dear Professor Peter Blaha, sorry for creating a new topic as I think
it is essential to get a new title to highlight my question.) <br></span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px"><br></span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px"><br></span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px">Many thanks,</span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px"><br></span></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="arial, sans-serif" color="#222222"><span style="font-size:12.8px">Ding <br></span></font></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)"><br></span></div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)">Appendix:</span></div><br><div><br><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)">
</span><table cellspacing="0" border="0">
<colgroup width="128"></colgroup>
<colgroup width="156"></colgroup>
<colgroup width="154"></colgroup>
<tbody><tr>
<td height="17" align="left"> SIN O/L (A-1)</td>
<td align="left"> Fg (HF by Wien2k)</td>
<td align="left"> Fg (conventional HF)</td>
</tr>
<tr>
<td height="17" align="right">0.239697</td>
<td align="right">21.680524</td>
<td align="right">22.072255</td>
</tr>
<tr>
<td height="17" align="right">0.276778</td>
<td align="right">20.373798</td>
<td align="right">20.718111</td>
</tr>
<tr>
<td height="17" align="right">0.391424</td>
<td align="right">16.675340</td>
<td align="right">16.775797</td>
</tr>
<tr>
<td height="17" align="right">0.458985</td>
<td align="right">14.774200</td>
<td align="right">14.774574</td>
</tr>
<tr>
<td height="17" align="right">0.479394</td>
<td align="right">14.245854</td>
<td align="right">14.226832</td>
</tr>
<tr>
<td height="17" align="right">0.553556</td>
<td align="right">12.514238</td>
<td align="right">12.456392</td>
</tr>
<tr>
<td height="17" align="right">0.603224</td>
<td align="right">11.519304</td>
<td align="right">11.452868</td>
</tr>
<tr>
<td height="17" align="right">0.618895</td>
<td align="right">11.232016</td>
<td align="right">11.164372</td>
</tr>
<tr>
<td height="17" align="right">0.677965</td>
<td align="right">10.257391</td>
<td align="right">10.188971</td>
</tr>
<tr>
<td height="17" align="right">0.719091</td>
<td align="right">9.673179</td>
<td align="right">9.606391</td>
</tr>
<tr>
<td height="17" align="right">0.719091</td>
<td align="right">9.673237</td>
<td align="right">9.606391</td>
</tr>
<tr>
<td height="17" align="right">0.782847</td>
<td align="right">8.903187</td>
<td align="right">8.841178</td>
</tr>
<tr>
<td height="17" align="right">0.818721</td>
<td align="right">8.533929</td>
<td align="right">8.475735</td>
</tr>
<tr>
<td height="17" align="right">0.830335</td>
<td align="right">8.423043</td>
<td align="right">8.366426</td>
</tr>
<tr>
<td height="17" align="right">0.830335</td>
<td align="right">8.422887</td>
<td align="right">8.366426</td>
</tr>
<tr>
<td height="17" align="right">0.875250</td>
<td align="right">8.031087</td>
<td align="right">7.981109</td>
</tr>
<tr>
<td height="17" align="right">0.907478</td>
<td align="right">7.781986</td>
<td align="right">7.737600</td>
</tr>
<tr>
<td height="17" align="right">0.917969</td>
<td align="right">7.706146</td>
<td align="right">7.663635</td>
</tr>
<tr>
<td height="17" align="right">0.958788</td>
<td align="right">7.432459</td>
<td align="right">7.397940</td>
</tr>
<tr>
<td height="17" align="right">0.988296</td>
<td align="right">7.253918</td>
<td align="right">7.225266</td>
</tr>
<tr>
<td height="17" align="right">0.988296</td>
<td align="right">7.253931</td>
<td align="right">7.225266</td>
</tr>
<tr>
<td height="17" align="right">0.997938</td>
<td align="right">7.198720</td>
<td align="right">7.171950</td>
</tr>
<tr>
<td height="17" align="right">1.035609</td>
<td align="right">6.996050</td>
<td align="right">6.976545</td>
</tr>
<tr>
<td height="17" align="right">1.062987</td>
<td align="right">6.860375</td>
<td align="right">6.845835</td>
</tr>
<tr>
<td height="17" align="right">1.062987</td>
<td align="right">6.860360</td>
<td align="right">6.845835</td>
</tr>
<tr>
<td height="17" align="right">1.107113</td>
<td align="right">6.658944</td>
<td align="right">6.651488</td>
</tr>
<tr>
<td height="17" align="right">1.132764</td>
<td align="right">6.549920</td>
<td align="right">6.546141</td>
</tr>
<tr>
<td height="17" align="right">1.141186</td>
<td align="right">6.515350</td>
<td align="right">6.512588</td>
</tr>
<tr>
<td height="17" align="right">1.141186</td>
<td align="right">6.515368</td>
<td align="right">6.512588</td>
</tr>
<tr>
<td height="17" align="right">1.174271</td>
<td align="right">6.384244</td>
<td align="right">6.385065</td>
</tr>
<tr>
<td height="17" align="right">1.174271</td>
<td align="right">6.384160</td>
<td align="right">6.385065</td>
</tr>
<tr>
<td height="17" align="right">1.198485</td>
<td align="right">6.292505</td>
<td align="right">6.295471</td>
</tr>
<tr>
<td height="17" align="right">1.198485</td>
<td align="right">6.292501</td>
<td align="right">6.295471</td>
</tr>
<tr>
<td height="17" align="right">1.206448</td>
<td align="right">6.263055</td>
<td align="right">6.266599</td>
</tr>
<tr>
<td height="17" align="right">1.237790</td>
<td align="right">6.149958</td>
<td align="right">6.155421</td>
</tr>
<tr>
<td height="17" align="right">1.260785</td>
<td align="right">6.069617</td>
<td align="right">6.075993</td>
</tr>
<tr>
<td height="17" align="right">1.260785</td>
<td align="right">6.069649</td>
<td align="right">6.075993</td>
</tr>
<tr>
<td height="17" align="right">1.268357</td>
<td align="right">6.043558</td>
<td align="right">6.050177</td>
</tr>
<tr>
<td height="17" align="right">1.298205</td>
<td align="right">5.942713</td>
<td align="right">5.949832</td>
</tr>
<tr>
<td height="17" align="right">1.320148</td>
<td align="right">5.870116</td>
<td align="right">5.877303</td>
</tr>
<tr>
<td height="17" align="right">1.355931</td>
<td align="right">5.754064</td>
<td align="right">5.760846</td>
</tr>
<tr>
<td height="17" align="right">1.376954</td>
<td align="right">5.686945</td>
<td align="right">5.693291</td>
</tr>
<tr>
<td height="17" align="right">1.376954</td>
<td align="right">5.686973</td>
<td align="right">5.693291</td>
</tr>
<tr>
<td height="17" align="right">1.376954</td>
<td align="right">5.686994</td>
<td align="right">5.693291</td>
</tr>
<tr>
<td height="17" align="right">1.383891</td>
<td align="right">5.664967</td>
<td align="right">5.671122</td>
</tr>
<tr>
<td height="17" align="right">1.383891</td>
<td align="right">5.664958</td>
<td align="right">5.671122</td>
</tr>
<tr>
<td height="17" align="right">1.411297</td>
<td align="right">5.578773</td>
<td align="right">5.584057</td>
</tr>
<tr>
<td height="17" align="right">1.411297</td>
<td align="right">5.578767</td>
<td align="right">5.584057</td>
</tr>
<tr>
<td height="17" align="right">1.431508</td>
<td align="right">5.515776</td>
<td align="right">5.520329</td>
</tr>
<tr>
<td height="17" align="right">1.431508</td>
<td align="right">5.515795</td>
<td align="right">5.520329</td>
</tr>
<tr>
<td height="17" align="right">1.438182</td>
<td align="right">5.495072</td>
<td align="right">5.499365</td>
</tr>
<tr>
<td height="17" align="right">1.438182</td>
<td align="right">5.495084</td>
<td align="right">5.499365</td>
</tr>
<tr>
<td height="17" align="right">1.484058</td>
<td align="right">5.353803</td>
<td align="right">5.356224</td>
</tr>
<tr>
<td height="17" align="right">1.490496</td>
<td align="right">5.334083</td>
<td align="right">5.336260</td>
</tr>
<tr>
<td height="17" align="right">1.490496</td>
<td align="right">5.334101</td>
<td align="right">5.336260</td>
</tr>
<tr>
<td height="17" align="right">1.515977</td>
<td align="right">5.256405</td>
<td align="right">5.257531</td>
</tr>
<tr>
<td height="17" align="right">1.534809</td>
<td align="right">5.199195</td>
<td align="right">5.199620</td>
</tr>
<tr>
<td height="17" align="right">1.534809</td>
<td align="right">5.199178</td>
<td align="right">5.199620</td>
</tr>
<tr>
<td height="17" align="right">1.565694</td>
<td align="right">5.105846</td>
<td align="right">5.105151</td>
</tr>
<tr>
<td height="17" align="right">1.583936</td>
<td align="right">5.050938</td>
<td align="right">5.049644</td>
</tr>
<tr>
<td height="17" align="right">1.583936</td>
<td align="right">5.050939</td>
<td align="right">5.049644</td>
</tr>
<tr>
<td height="17" align="right">1.583936</td>
<td align="right">5.050923</td>
<td align="right">5.049644</td>
</tr>
<tr>
<td height="17" align="right">1.589970</td>
<td align="right">5.032812</td>
<td align="right">5.031332</td>
</tr>
<tr>
<td height="17" align="right">1.589970</td>
<td align="right">5.032810</td>
<td align="right">5.031332</td>
</tr>
<tr>
<td height="17" align="right">1.613880</td>
<td align="right">4.961133</td>
<td align="right">4.959005</td>
</tr>
<tr>
<td height="17" align="right">1.613880</td>
<td align="right">4.961126</td>
<td align="right">4.959005</td>
</tr>
<tr>
<td height="17" align="right">1.631583</td>
<td align="right">4.908235</td>
<td align="right">4.905707</td>
</tr>
<tr>
<td height="17" align="right">1.631583</td>
<td align="right">4.908230</td>
<td align="right">4.905707</td>
</tr>
<tr>
<td height="17" align="right">1.637442</td>
<td align="right">4.890759</td>
<td align="right">4.888117</td>
</tr>
<tr>
<td height="17" align="right">1.660669</td>
<td align="right">4.821677</td>
<td align="right">4.818620</td>
</tr>
<tr>
<td height="17" align="right">1.660669</td>
<td align="right">4.821717</td>
<td align="right">4.818620</td>
</tr>
<tr>
<td height="17" align="right">1.677879</td>
<td align="right">4.770659</td>
<td align="right">4.767386</td>
</tr>
<tr>
<td height="17" align="right">1.677879</td>
<td align="right">4.770681</td>
<td align="right">4.767386</td>
</tr>
<tr>
<td height="17" align="right">1.683576</td>
<td align="right">4.753852</td>
<td align="right">4.750474</td>
</tr>
<tr>
<td height="17" align="right">1.706175</td>
<td align="right">4.687160</td>
<td align="right">4.683641</td>
</tr>
<tr>
<td height="17" align="right">1.706175</td>
<td align="right">4.687180</td>
<td align="right">4.683641</td>
</tr>
<tr>
<td height="17" align="right">1.722930</td>
<td align="right">4.637952</td>
<td align="right">4.634358</td>
</tr>
<tr>
<td height="17" align="right">1.722930</td>
<td align="right">4.637930</td>
<td align="right">4.634358</td>
</tr>
<tr>
<td height="17" align="right">1.750499</td>
<td align="right">4.557355</td>
<td align="right">4.553785</td>
</tr>
<tr>
<td height="17" align="right">1.766834</td>
<td align="right">4.509857</td>
<td align="right">4.506361</td>
</tr>
<tr>
<td height="17" align="right">1.772245</td>
<td align="right">4.494162</td>
<td align="right">4.490703</td>
</tr>
<tr>
<td height="17" align="right">1.772245</td>
<td align="right">4.494171</td>
<td align="right">4.490703</td>
</tr>
<tr>
<td height="17" align="right">1.772245</td>
<td align="right">4.494153</td>
<td align="right">4.490703</td>
</tr>
<tr>
<td height="17" align="right">1.793728</td>
<td align="right">4.432091</td>
<td align="right">4.428816</td>
</tr>
<tr>
<td height="17" align="right">1.809672</td>
<td align="right">4.386265</td>
<td align="right">4.383169</td>
</tr>
<tr>
<td height="17" align="right">1.809672</td>
<td align="right">4.386257</td>
<td align="right">4.383169</td>
</tr>
<tr>
<td height="17" align="right">1.809672</td>
<td align="right">4.386226</td>
<td align="right">4.383169</td>
</tr>
<tr>
<td height="17" align="right">1.809672</td>
<td align="right">4.386255</td>
<td align="right">4.383169</td>
</tr>
<tr>
<td height="17" align="right">1.814956</td>
<td align="right">4.371100</td>
<td align="right">4.368098</td>
</tr>
<tr>
<td height="17" align="right">1.835939</td>
<td align="right">4.311224</td>
<td align="right">4.308525</td>
</tr>
<tr>
<td height="17" align="right">1.851520</td>
<td align="right">4.267036</td>
<td align="right">4.264582</td>
</tr>
<tr>
<td height="17" align="right">1.851520</td>
<td align="right">4.267036</td>
<td align="right">4.264582</td>
</tr>
<tr>
<td height="17" align="right">1.851520</td>
<td align="right">4.267035</td>
<td align="right">4.264582</td>
</tr>
<tr>
<td height="17" align="right">1.856685</td>
<td align="right">4.252438</td>
<td align="right">4.250074</td>
</tr>
<tr>
<td height="17" align="right">1.856685</td>
<td align="right">4.252440</td>
<td align="right">4.250074</td>
</tr>
<tr>
<td height="17" align="right">1.877201</td>
<td align="right">4.194702</td>
<td align="right">4.192722</td>
</tr>
<tr>
<td height="17" align="right">1.892443</td>
<td align="right">4.152083</td>
<td align="right">4.150417</td>
</tr>
<tr>
<td height="17" align="right">1.892443</td>
<td align="right">4.152091</td>
<td align="right">4.150417</td>
</tr>
<tr>
<td height="17" align="right">1.917576</td>
<td align="right">4.082360</td>
<td align="right">4.081232</td>
</tr>
<tr>
<td height="17" align="right">1.932499</td>
<td align="right">4.041307</td>
<td align="right">4.040501</td>
</tr>
<tr>
<td height="17" align="right">1.932499</td>
<td align="right">4.041299</td>
<td align="right">4.040501</td>
</tr>
<tr>
<td height="17" align="right">1.937447</td>
<td align="right">4.027752</td>
<td align="right">4.027053</td>
</tr>
<tr>
<td height="17" align="right">1.937447</td>
<td align="right">4.027730</td>
<td align="right">4.027053</td>
</tr>
<tr>
<td height="17" align="right">1.957117</td>
<td align="right">3.974111</td>
<td align="right">3.973890</td>
</tr>
<tr>
<td height="17" align="right">1.957117</td>
<td align="right">3.974118</td>
<td align="right">3.973890</td>
</tr>
<tr>
<td height="17" align="right">1.957117</td>
<td align="right">3.974113</td>
<td align="right">3.973890</td>
</tr>
<tr>
<td height="17" align="right">1.971741</td>
<td align="right">3.934562</td>
<td align="right">3.934673</td>
</tr>
<tr>
<td height="17" align="right">1.971741</td>
<td align="right">3.934577</td>
<td align="right">3.934673</td>
</tr>
<tr>
<td height="17" align="right">1.976592</td>
<td align="right">3.921500</td>
<td align="right">3.921725</td>
</tr>
<tr>
<td height="17" align="right">1.976592</td>
<td align="right">3.921496</td>
<td align="right">3.921725</td>
</tr>
<tr>
<td height="17" align="right">1.995876</td>
<td align="right">3.869877</td>
<td align="right">3.870538</td>
</tr>
</tbody></table>
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