<div dir="ltr"><div dir="ltr"><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Dear
WIEN2K users,<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">I
would like to compare the electron localization function (ELF) of my compound
using PBE-GGA and PBE-GGA+U. According to section 5.10.13 of the WIEN2k-V21.1
userguide, the ELF can be calculated using the “create_elf _lapw” command. But
when we used this command after the PBE-GGA calculation, the following sentence
is written by WIEN2k code:<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">“can
be created by: cp /……./SRC_templates/case.inm_tau; x lapw2 -tau; x lcore -tau;
x mixer -tau”<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Therefore,
we copied “case.inm_tau” and “case.in5” from our “SRC_ templates” folder and
then executed the “lapw2, lcore and mixer” with “-tau” switch.  <span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Then,
we used the  “create_elf_lapw” command:<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">create_elf 
-VX_ELF  -up<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Our
outputs are:<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">case.rho<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">case.rho_VX_TAU <span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">case.rho_VX_TAUTF<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> case.rho_VX_TAUW<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Would
you please help me which of the above files is the output for ELF? <span lang="AR-SA" dir="RTL"><span></span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">According
“</span><a href="https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations"><span style="font-size:14pt">[Wien] elf calculations ? (narkive.com)</span></a><span style="font-size:14pt;font-family:"Times New Roman","serif"">”, should we </span><span style="font-size:14pt;font-family:"Times New Roman","serif";color:rgb(25,37,39)">select 38 in case.in0 and replace NR2V by R2V</span><span style="font-size:14pt;font-family:"Times New Roman","serif""> for our ELF calculations, too?<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">For
PBE-GGA+U calculations, can we use the above method to find the effect of U on
the ELF? About “</span><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Re:
[Wien] ELF calculation (mail-archive.com)</span></a><span style="font-size:14pt;font-family:"Times New Roman","serif"">”and “</span><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Re:
[Wien] ELF calculation (mail-archive.com)</span></a><span style="font-size:14pt;font-family:"Times New Roman","serif"">”, this seems
that WIEN2k code can not calculate the ELF for PBE-GGA+U calculations. If this
matter is true, would you please help me to find a </span><span style="font-size:14pt;font-family:"Times New Roman","serif"">way to calculate the ELF for PBE-GGA+U calculations using
different values of U. <span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">About “</span><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Re:
[Wien] ELF calculation (mail-archive.com)</span></a><span style="font-size:14pt;font-family:"Times New Roman","serif"">”, It seems that using CRITIC2 code we can calculate the ELF after
PBE-GGA+U calculations. Is it correct? If Yes, would you please, guide me how
can I calculate the ELF after PBE-GGA+U calculations<span dir="RTL"></span><span dir="RTL"></span><span dir="RTL"><span dir="RTL"></span><span dir="RTL"></span> </span>in
WIEN2k code using critic2 code?<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif""> </span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Thank you very much, <span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Sincerely yours,<span></span></span></p>

<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;font-family:"Times New Roman","serif"">Reyhaneh Ebrahimi</span><span lang="FA" dir="RTL" style="font-size:14pt;font-family:"Times New Roman","serif""><span></span></span></p></div></div>