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Dear Wien2k users,<br><br> I am having some problem initializing a job with the latest version of Wien2k. I did not have this<br>problem with version 9.2. I have used exactly the same case.struct file that I have used before but<br>with 10.1 it keeps giving me the following warning message. <br> <span style="" lang="EN-GB"><br>WARNING: R0
for atom 1 Z= 31.00 too big WARNING: R0 for atom -2 Z= 31.00 too big <br></span><p class="MsoNormal"><span style="" lang="EN-GB">WARNING:
R0 for atom -3 Z= 31.00 too big WARNING: R0 for atom 4 Z= 26.00 too big <br></span></p><p class="MsoNormal"><span style="" lang="EN-GB">WARNING: R0 for atom -5 Z= 31.00 too big WARNING: R0 for atom -6 Z= 31.00 too
big <br></span></p><p class="MsoNormal"><span style="" lang="EN-GB">WARNING: R0 for atom -7 Z= 33.00 too big WARNING: R0 for atom -8 Z= 33.00
too big <br></span></p><p class="MsoNormal"><span style="" lang="EN-GB">WARNING: R0 for atom -9 Z= 33.00 too big WARNING: R0 for atom -10 Z=
33.00 too big<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB">Check
Fe111.outputst for which atom/states the core-leakage occurs and rerun lstart
with <br></span></p><p class="MsoNormal"><span style="" lang="EN-GB">lower core-seperation energy (or increase RMT)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB">TOTAL
CORE-CHARGE:<span style=""> </span><span style=""> </span>18.000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB"><span style=""> </span>TOTAL CORE-CHARGE INSIDE SPHERE:<span style=""> </span>17.998823<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB"><span style=""> </span>TOTAL CORE-CHARGE OUTSIDE SPHERE: <span style=""> </span>0.001177<o:p></o:p></span></p>
<br>I can't increase the RMT since I already have used the largest possible value but I am not sure how <br>much I should change the core separation energy. I would appreciate if anyone can explain me why <br>this warning appears in the new version only.<br><br>Thanks,<br>Fhokrul<br><br>
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