Dear Prof. Blaha Thank you very much for your valuable reply to me.
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 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 PBE-GGA+U calculations? According to “Re: [Wien] ELF calculation (mail-archive.com) <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>” and “Re: [Wien] ELF calculation (mail-archive.com) <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”, it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U calculations. Sincerely yours, Reyhaneh Ebrahimi On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > In principle there are 2 ways how to calculate ELF. > > The "old" way was to calculate ELF directly in lapw0, but this leads to > fairly large discontinuities at RMT. This is what the old hints on the > mailing list refer to. > > Therefore we created a couple of years later a new script (create_elf), > which calculates tau, tauw and tautf separately in the desired plane and > the script forms from these 3 datasets the ELF. > This is the recommended way and it seems you have done it ok. > > > PS: If one is new to a certain approach, usually one would first try to > reproduce a calculation from literature, i.e. calculate ELF and compare > it with the plots in literature. Only if one knows how it works, one > would apply it to the desired compound. > > Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi: > > Dear Prof. Blaha > > > > Thank you very much for your useful and prompt reply. > > > > Please let me explain my question more clearly. > > > > 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_3 . I attached my > > struct file in the > > “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file > > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”. > > 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: > > > > runsp_lapw -p -so -in1ef -i 400 -cc 0.00001 > > > > After the PBE-GGA calculation, I used the following commands in my > > executable folder to calculate the ELF. > > > > cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached this file > > in “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file > > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”) > > > > cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in > > “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file > > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”) > > > > x lapw2 -tau -p -so -up > > > > x lapw2 -tau -p -so -dn > > > > x lcore -tau -p -so -up > > > > x lcore -tau -p -so –dn > > > > x mixer -tau > > > > create_elf_lapw -up -VX_ELF > > > > The following lines are written by wien2k after the create_elf_lapw -up > > -VX_ELF > > > > command line: > > > > …………………………………………………. > > > > Doing VX_TAU > > > > VAL changed to TOT in pbe.in5 > > > > LAPW5 END > > > > 0.301u 0.016s 0:00.33 93.9% 0+0k 0+880io 0pf+0w > > > > pbe.rho_VX_TAU and pbe.rho_onedim_VX_TAU have been created > > > > Doing VX_TAUTF > > > > LAPW0 END > > > > 9.613u 0.168s 0:02.58 378.6% 0+0k 0+12736io 0pf+0w > > > > TOT changed to VAL in pbe.in5 > > > > LAPW5 END > > > > 1.987u 0.099s 0:00.57 363.1% 0+0k 0+880io 0pf+0w > > > > pbe.rho_VX_TAUTF and pbe.rho_onedim_VX_TAUTF have been created > > > > Doing VX_TAUW > > > > LAPW0 END > > > > 9.477u 0.164s 0:02.53 380.6% 0+0k 0+12736io 0pf+0w > > > > TOT changed to VAL in pbe.in5 > > > > LAPW5 END > > > > 2.002u 0.080s 0:00.57 364.9% 0+0k 0+880io 0pf+0w > > > > pbe.rho_VX_TAUW and pbe.rho_onedim_VX_TAUW have been created > > > > 0.015u 0.003s 0:00.01 100.0% 0+0k 0+320io 0pf+0w > > > > STOP create_rho > > > > pbe.rho and pbe.rho_onedim have been created for VX_ELF > > > > > > I attached all of my output files i.e., > > > > CeIn3.rho > > > > CeIn3.rho_VX_TAU > > > > CeIn3.rho_VX_TAUTF > > > > CeIn3.rho_VX_TAUW > > > > CeIn3.output5 > > > > in > > “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file > > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”. > > > > Then we plot “CeIn3.rho” using xcrysden by “render pre-Calculated > > Density” option in it. I attached our results “ceIn3_1” and “ceIn3_2” in > > png format in the > > “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file > > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”. > > > > According to “[Wien] elf calculations ? (narkive.com) > > < > https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”, > should we also select 38 in “case.in0” and replace “NR2V” with “R2V” for > our ELF calculations? > > > > Sincerely yours, > > > > Reyhaneh Ebrahimi > > > > > > On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha <peter.bl...@tuwien.ac.at > > <mailto:peter.bl...@tuwien.ac.at>> wrote: > > > > The ELF is in case.rho. Same format as a density plot with x lapw5. > > Use xcrysden (--help for syntax) for plotting. > > > > Am 21.10.2022 um 13:07 schrieb reyhaneh ebrahimi: > > > Dear WIEN2K users, > > > > > > 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: > > > > > > “can be created by: cp /……./SRC_templates/case.inm_tau; x lapw2 > > -tau; x > > > lcore -tau; x mixer -tau” > > > > > > 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. > > > > > > Then, we used the “create_elf_lapw” command: > > > > > > create_elf -VX_ELF -up > > > > > > Our outputs are: > > > > > > case.rho > > > > > > case.rho_VX_TAU > > > > > > case.rho_VX_TAUTF > > > > > > case.rho_VX_TAUW > > > > > > Would you please help me which of the above files is the output > > for ELF? > > > > > > According “[Wien] elf calculations ? (narkive.com > > <http://narkive.com>) > > > > > < > https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations > < > https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>>”, > should we select 38 in case.in0 and replace NR2V by R2Vfor our ELF > calculations, too? > > > > > > For PBE-GGA+U calculations, can we use the above method to find > the > > > effect of U on the ELF? About “Re: [Wien] ELF calculation > > > (mail-archive.com <http://mail-archive.com>) > > > > > < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html > < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>>”and > “Re: [Wien] ELF calculation (mail-archive.com <http://mail-archive.com>) < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html > < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>>”, > 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. > > > > > > About “Re: [Wien] ELF calculation (mail-archive.com > > <http://mail-archive.com>) > > > > > < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html > < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html>>”, > 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? > > > > > > Thank you very much, > > > > > > Sincerely yours, > > > > > > Reyhaneh Ebrahimi > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > -- > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 > > Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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