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Dear WIEN2k users,</div>
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With the aim of calculating the ELNES spectrum of graphite, I am running SCF calculations with a core-hole inside a 3x3x1 supercell. I adopt the excited-atom approach for the core-hole, i.e. I remove one electron from the 1s orbital of the first atom in the
list of inequivalent supercell atoms (.inc file), and I add it as a smeared-out background charge (+1.0) in the .inm file.</div>
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I have some questions in order to reassure myself that I am on the right track:</div>
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****</div>
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(1) I noticed that during SCF loop, there is a WARNING written about the total energy ENE:</div>
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<div>:ENE : *WARNING** TOTAL ENERGY IN Ry = -2705.52776014</div>
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In addition to a warning about the charging of the cell:</div>
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<div><font face="Calibri,sans-serif">:WARN : CHARGED CELL with 1.000</font></div>
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<div><font face="Calibri,sans-serif">I assume this is due to the addition of the core-hole. Is it safe to "ignore" this warning? It seems to me that the total energy value is very large</font><font face="Calibri,sans-serif">… (negatively)</font></div>
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<div><font face="Calibri,sans-serif">I</font><font face="Calibri,sans-serif"> also noticed that the first two iterations of the SCF loop display 0 values for the ETEST and CTEST parameters in the STDOUT file. On the 3rd </font><font face="Calibri,sans-serif">iteration,
the two parameters get sensible values. The full convergence (0.0001 cc) is reached after 18 iterations. What is the reason for the initial 0 values for ETEST and CTEST?</font></div>
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<div><font face="Calibri,sans-serif">****</font></div>
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<div><font face="Calibri,sans-serif">(2) I was wondering: is it possible to include temperature effects in the ELNES calculation? E.g. Comparing the simulated graphite ELNES spectrum at 300 K with the one at 1000 K. Except for the obvious thermal expansion
of the lattice (which I could estimate from the thermal expansion coefficients), I am wondering about the effect of disordering of the atom positions on the spectrum.</font></div>
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<div><font face="Calibri,sans-serif">Thanks in advance for your help!</font></div>
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<div><font face="Calibri,sans-serif">Best regards,</font></div>
<div><font face="Calibri,sans-serif">Renske</font></div>
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<div><font face="Calibri,sans-serif">P</font><font face="Calibri,sans-serif">.S. I am using version </font>WIEN2k_13.1 (Release 17/6/2013) compiled with ifort.</div>
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<div style="font-size: 16px; ">Dr. Renske M. van der Veen</div>
<div style="font-size: 16px; ">Deutsches Elektronen Synchrotron (DESY)</div>
<div style="font-size: 16px; ">Notkestraße 85, 22607 Hamburg</div>
<div style="font-size: 16px; ">and</div>
<div style="font-size: 16px; ">Max Planck Institute for Biophysical Chemistry</div>
<div style="font-size: 16px; ">Am Faßberg 11, 37077 Göttingen</div>
<div style="font-size: 16px; ">Germany</div>
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<div style="font-size: 16px; ">Tel (work): 0551 201 1265</div>
<div style="font-size: 16px; ">Tel (mobile): 0176 315 05894</div>
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