<div dir="ltr"><div dir="ltr"><div dir="ltr"><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
Prof. Blaha<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"">Thank
you very much for your valuable reply to me.<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""><br></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"">In
the next step, I would like to compare the ELF of my compound for different values
of Hubbard parameter (U) using PBE-GGA+U. Can</span><span style="font-family:"Times New Roman","serif";font-size:14pt"> I use the method (which I explained in my previous
Email for PBE-GGA calculation) to find the effect of U on the ELF using </span><span style="font-family:"Times New Roman","serif";font-size:18.6667px">PBE-GGA+U calculations</span><span style="font-family:"Times New Roman","serif";font-size:14pt">?</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"">According
to “</span><span style="font-size:11pt;line-height:115%;font-family:Calibri,"sans-serif""><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">Re: [Wien] ELF calculation (mail-archive.com)</span></a></span><span style="font-size:14pt;font-family:"Times New Roman","serif"">” and “</span><span style="font-size:11pt;line-height:115%;font-family:Calibri,"sans-serif""><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html"><span style="font-size:14pt;line-height:115%;font-family:"Times New Roman","serif"">Re: [Wien] ELF calculation (mail-archive.com)</span></a></span><span style="font-size:14pt;font-family:"Times New Roman","serif"">”, it seems that WIEN2k code can not calculate
the ELF for PBE-GGA+U calculations.<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"><font face="Times New Roman, serif"><span style="font-size:18.6667px"><br></span></font></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"><font face="Times New Roman, serif"><span style="font-size:18.6667px">Sincerely yours,</span></font></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"><font face="Times New Roman, serif"><span style="font-size:18.6667px">Reyhaneh Ebrahimi</span></font></p></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Oct 22, 2022 at 12:33 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">In principle there are 2 ways how to calculate ELF.<br>
<br>
The "old" way was to calculate ELF directly in lapw0, but this leads to <br>
fairly large discontinuities at RMT. This is what the old hints on the <br>
mailing list refer to.<br>
<br>
Therefore we created a couple of years later a new script (create_elf), <br>
which calculates tau, tauw and tautf separately in the desired plane and <br>
the script forms from these 3 datasets the ELF.<br>
This is the recommended way and it seems you have done it ok.<br>
<br>
<br>
PS: If one is new to a certain approach, usually one would first try to <br>
reproduce a calculation from literature, i.e. calculate ELF and compare <br>
it with the plots in literature. Only if one knows how it works, one <br>
would apply it to the desired compound.<br>
<br>
Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi:<br>
> Dear Prof. Blaha<br>
> <br>
> Thank you very much for your useful and prompt reply.<br>
> <br>
> Please let me explain my question more clearly.<br>
> <br>
> I am running the wien2k version 21.1 with ubuntu Linux operating system <br>
> (with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8, <br>
> mpich-3.2, libxc-5.0.0, and parallel_studio_xe_2020. The purpose of my <br>
> calculations is to calculate the ELF quantity for CeIn_3 . I attached my <br>
> struct file in the <br>
> “<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a> <br>
> <<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a>>”. <br>
> I used PBE-GGA as the XC potential. I also selected rkmax=7.0, <br>
> Gmax=16.0, and K-point=2000 (a mesh with 12 12 12 sizes) for my <br>
> calculation. Then, I run the PBE-GGA calculation using the following <br>
> command:<br>
> <br>
> runsp_lapw -p -so -in1ef -i 400 -cc 0.00001<br>
> <br>
> After the PBE-GGA calculation, I used the following commands in my <br>
> executable folder to calculate the ELF.<br>
> <br>
> cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached this file <br>
> in “<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a> <br>
> <<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a>>”)<br>
> <br>
> cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in <br>
> “<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a> <br>
> <<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a>>”)<br>
> <br>
> x lapw2 -tau -p -so -up<br>
> <br>
> x lapw2 -tau -p -so -dn<br>
> <br>
> x lcore -tau -p -so -up<br>
> <br>
> x lcore -tau -p -so –dn<br>
> <br>
> x mixer -tau<br>
> <br>
> create_elf_lapw -up -VX_ELF<br>
> <br>
> The following lines are written by wien2k after the create_elf_lapw -up <br>
> -VX_ELF<br>
> <br>
> command line:<br>
> <br>
> ………………………………………………….<br>
> <br>
> Doing VX_TAU<br>
> <br>
> VAL changed to TOT in pbe.in5<br>
> <br>
> LAPW5 END<br>
> <br>
> 0.301u 0.016s 0:00.33 93.9% 0+0k 0+880io 0pf+0w<br>
> <br>
> pbe.rho_VX_TAU and pbe.rho_onedim_VX_TAU have been created<br>
> <br>
> Doing VX_TAUTF<br>
> <br>
> LAPW0 END<br>
> <br>
> 9.613u 0.168s 0:02.58 378.6% 0+0k 0+12736io 0pf+0w<br>
> <br>
> TOT changed to VAL in pbe.in5<br>
> <br>
> LAPW5 END<br>
> <br>
> 1.987u 0.099s 0:00.57 363.1% 0+0k 0+880io 0pf+0w<br>
> <br>
> pbe.rho_VX_TAUTF and pbe.rho_onedim_VX_TAUTF have been created<br>
> <br>
> Doing VX_TAUW<br>
> <br>
> LAPW0 END<br>
> <br>
> 9.477u 0.164s 0:02.53 380.6% 0+0k 0+12736io 0pf+0w<br>
> <br>
> TOT changed to VAL in pbe.in5<br>
> <br>
> LAPW5 END<br>
> <br>
> 2.002u 0.080s 0:00.57 364.9% 0+0k 0+880io 0pf+0w<br>
> <br>
> pbe.rho_VX_TAUW and pbe.rho_onedim_VX_TAUW have been created<br>
> <br>
> 0.015u 0.003s 0:00.01 100.0% 0+0k 0+320io 0pf+0w<br>
> <br>
> STOP create_rho<br>
> <br>
> pbe.rho and pbe.rho_onedim have been created for VX_ELF<br>
> <br>
> <br>
> I attached all of my output files i.e.,<br>
> <br>
> CeIn3.rho<br>
> <br>
> CeIn3.rho_VX_TAU<br>
> <br>
> CeIn3.rho_VX_TAUTF<br>
> <br>
> CeIn3.rho_VX_TAUW<br>
> <br>
> CeIn3.output5<br>
> <br>
> in <br>
> “<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a> <br>
> <<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a>>”.<br>
> <br>
> Then we plot “CeIn3.rho” using xcrysden by “render pre-Calculated <br>
> Density” option in it. I attached our results “ceIn3_1” and “ceIn3_2” in <br>
> png format in the <br>
> “<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a> <br>
> <<a href="https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file</a>>”.<br>
> <br>
> According to “[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 also select 38 in “case.in0” and replace “NR2V” with “R2V” for our ELF calculations?<br>
> <br>
> Sincerely yours,<br>
> <br>
> Reyhaneh Ebrahimi<br>
> <br>
> <br>
> On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> 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)<br>
> of my<br>
> > compound using PBE-GGA and PBE-GGA+U. According to section<br>
> 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<br>
> code:<br>
> ><br>
> > “can be created by: cp /……./SRC_templates/case.inm_tau; x lapw2<br>
> -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”<br>
> 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<br>
> for ELF?<br>
> ><br>
> > According “[Wien] elf calculations ? (<a href="http://narkive.com" rel="noreferrer" target="_blank">narkive.com</a><br>
> <<a href="http://narkive.com" rel="noreferrer" target="_blank">http://narkive.com</a>>)<br>
> ><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> <<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> <<a href="http://mail-archive.com" rel="noreferrer" target="_blank">http://mail-archive.com</a>>)<br>
> ><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> <<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="http://mail-archive.com" rel="noreferrer" target="_blank">http://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> <<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="http://mail-archive.com" rel="noreferrer" target="_blank">http://mail-archive.com</a>>)<br>
> ><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> <<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>
> 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> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> <br>
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Phone: +43-1-58801-165300<br>
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