<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">Dear Prof. Blaha<span></span></span></p>
<p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">Thank you very much for your useful
and prompt reply.<span lang="AR-SA" dir="RTL"><span></span></span></span></p>
<p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">Please let me explain my question
more clearly.<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">I am running the wien2k version 21.1
with ubuntu Linux operating system (with version 5.4.0-47-generic), Fortran
compiler, fftw-3.3.8, mpich-3.2, libxc-5.0.0, and parallel_studio_xe_2020. The
purpose of my calculations is to calculate the ELF quantity for CeIn<sub>3</sub>. I
attached my struct file in the “<font color="#990000"><a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a></font>”.
I used PBE-GGA as the XC potential. I also selected rkmax=7.0, Gmax=16.0, and
K-point=2000 (a mesh with 12 12 12 sizes) for my calculation. Then, I run the
PBE-GGA calculation using the following command:<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">runsp_lapw -p -so
-in1ef -i 400 -cc 0.00001<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">After the PBE-GGA calculation, I
used the following commands in my executable folder to calculate the ELF.<span style="color:rgb(0,112,192)"><span></span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">cp /…/SRC_templates/case.inm_tau
./CeIn3.inm_tau (I attached this file in “<span style="color:rgb(153,0,0)"><a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a></span>”)<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">cp
/…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in “<span style="color:rgb(153,0,0)"><a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a></span>”)<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">x lapw2 -tau -p -so -up<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">x lapw2 -tau -p -so
-dn<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">x lcore -tau -p -so
-up<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">x lcore -tau -p -so
–dn<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">x mixer -tau<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">create_elf_lapw -up -VX_ELF<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:black">The
following lines are written by wien2k after the </span><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:rgb(0,112,192)">create_elf_lapw -up -VX_ELF<span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:black">command
line:</span><span lang="FA" dir="RTL" style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif";color:black"><span></span></span></p><p class="MsoNormal"><span dir="LTR"></span><span dir="LTR"></span><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif""><span dir="LTR"></span><span dir="LTR"></span>………………………………………………….<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">Doing VX_TAU<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">VAL changed to TOT in pbe.in5<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">LAPW5 END<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">0.301u 0.016s 0:00.33 93.9% 0+0k
0+880io 0pf+0w<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">pbe.rho_VX_TAU and
pbe.rho_onedim_VX_TAU have been created<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">Doing VX_TAUTF<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif""> LAPW0 END<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">9.613u 0.168s 0:02.58 378.6% 0+0k 0+12736io 0pf+0w<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">TOT changed to VAL in pbe.in5<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">LAPW5 END<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">1.987u 0.099s 0:00.57 363.1% 0+0k 0+880io 0pf+0w<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">pbe.rho_VX_TAUTF and
pbe.rho_onedim_VX_TAUTF have been created<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">Doing VX_TAUW<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif""> LAPW0 END<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">9.477u 0.164s 0:02.53 380.6% 0+0k 0+12736io 0pf+0w<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">TOT changed to VAL in pbe.in5<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">LAPW5 END<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">2.002u 0.080s 0:00.57 364.9% 0+0k 0+880io 0pf+0w<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">pbe.rho_VX_TAUW and
pbe.rho_onedim_VX_TAUW have been created<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">0.015u 0.003s 0:00.01 100.0% 0+0k 0+320io 0pf+0w<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">STOP create_rho<span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif"">pbe.rho and pbe.rho_onedim have been
created for VX_ELF</span><span lang="FA" dir="RTL" style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif""><span></span></span></p><p class="MsoNormal"><span style="font-size:10pt;line-height:115%;font-family:"Times New Roman","serif""><br></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">I attached all of my output files i.e.,<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";color:rgb(0,112,192)">CeIn3.rho</span><span style="font-size:12pt;font-family:Arial,"sans-serif""><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";color:rgb(0,112,192)">CeIn3.rho_VX_TAU</span><span style="font-size:12pt;font-family:Arial,"sans-serif""><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";color:rgb(0,112,192)">CeIn3.rho_VX_TAUTF</span><span style="font-size:12pt;font-family:Arial,"sans-serif""><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";color:rgb(0,112,192)">CeIn3.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";color:rgb(0,112,192)">CeIn3.output5<span></span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif""> in “<span style="color:rgb(153,0,0)"><a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a></span>”.<span style="color:rgb(0,112,192)"><span></span></span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span lang="FA" dir="RTL" style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif""><span> </span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">Then we plot “<span style="color:rgb(0,112,192)">CeIn3.rho</span>” using xcrysden by “<span style="color:rgb(0,112,192)">render pre-Calculated Density</span>”<span dir="RTL"></span><span dir="RTL"></span><span dir="RTL"><span dir="RTL"></span><span dir="RTL"></span> </span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span><span dir="LTR"></span> option in it. I attached our results “<span style="color:rgb(0,112,192)">ceIn3_1</span>” and “<span style="color:rgb(0,112,192)">ceIn3_2</span>”
in png format in the “<span style="color:rgb(153,0,0)"><a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a></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 to “</span><a href="https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations" target="_blank"><span style="font-size:14pt;font-family:Arial,"sans-serif"">[Wien] elf
calculations ? (narkive.com)</span></a><span style="font-size:14pt;font-family:"Times New Roman","serif"">”, should we also </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” with “R2V”</span><span style="font-size:14pt;font-family:"Times New Roman","serif""> for our ELF calculations?</span><span style="font-size:12pt;font-family:Arial,"sans-serif""><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><span style="font-size:12pt;font-family:Arial,"sans-serif""><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 style="font-size:12pt;font-family:Arial,"sans-serif""><span></span></span></p><p class="MsoNormal"><span style="font-size:14pt;line-height:115%;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"">Reyhaneh Ebrahimi</span><span style="font-size:12pt;font-family:Arial,"sans-serif""><span></span></span></p></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">The ELF is in case.rho. Same format as a density plot with x lapw5.<br>
Use xcrysden (--help for syntax) for plotting.<br>
<br>
Am 21.10.2022 um 13:07 schrieb reyhaneh ebrahimi:<br>
> Dear WIEN2K users,<br>
> <br>
> I would like to compare the electron localization function (ELF) of my <br>
> compound using PBE-GGA and PBE-GGA+U. According to section 5.10.13 of <br>
> the WIEN2k-V21.1 userguide, the ELF can be calculated using the <br>
> “create_elf _lapw” command. But when we used this command after the <br>
> PBE-GGA calculation, the following sentence is written by WIEN2k code:<br>
> <br>
> “can be created by: cp /……./SRC_templates/case.inm_tau; x lapw2 -tau; x <br>
> lcore -tau; x mixer -tau”<br>
> <br>
> Therefore, we copied “case.inm_tau” and “case.in5” from our “SRC_ <br>
> templates” folder and then executed the “lapw2, lcore and mixer” with <br>
> “-tau” switch.<br>
> <br>
> Then, we used the “create_elf_lapw” command:<br>
> <br>
> create_elf -VX_ELF -up<br>
> <br>
> Our outputs are:<br>
> <br>
> case.rho<br>
> <br>
> case.rho_VX_TAU<br>
> <br>
> case.rho_VX_TAUTF<br>
> <br>
> case.rho_VX_TAUW<br>
> <br>
> Would you please help me which of the above files is the output for ELF?<br>
> <br>
> According “[Wien] elf calculations ? (<a href="http://narkive.com" rel="noreferrer" target="_blank">narkive.com</a>) <br>
> <<a href="https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations" rel="noreferrer" target="_blank">https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations</a>>”, should we select 38 in case.in0 and replace NR2V by R2Vfor our ELF calculations, too?<br>
> <br>
> For PBE-GGA+U calculations, can we use the above method to find the <br>
> effect of U on the ELF? About “Re: [Wien] ELF calculation <br>
> (<a href="http://mail-archive.com" rel="noreferrer" target="_blank">mail-archive.com</a>) <br>
> <<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html</a>>”and “Re: [Wien] ELF calculation (<a href="http://mail-archive.com" rel="noreferrer" target="_blank">mail-archive.com</a>) <<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html</a>>”, 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 way to calculate the ELF for PBE-GGA+U calculations using different values of U.<br>
> <br>
> About “Re: [Wien] ELF calculation (<a href="http://mail-archive.com" rel="noreferrer" target="_blank">mail-archive.com</a>) <br>
> <<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html</a>>”, 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 calculationsin WIEN2k code using critic2 code?<br>
> <br>
> Thank you very much,<br>
> <br>
> Sincerely yours,<br>
> <br>
> Reyhaneh Ebrahimi<br>
> <br>
> <br>
> _______________________________________________<br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</blockquote></div>