[Wien] Planar average potential
Dear Wien2k users: I am struggling to calculate the planar average potential. Though I have calculated the charge densities from x lapw5 (after scf calculation), but still I do not know how to perform post-processing to get the potentials. Please give me your suggestions to sort out the problem. With regards, Amit Chauhan Research Scholar IIT Madras ___ 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
Re: [Wien] Extracting wave functions
Dear Sir: Thank you for your detailed reply. By wavefunctions, I mean exactly the eigenvectors. Though the coefficients are written in vector files or case.out by putting WFPR1 in case.in1, the basis set is formed by the APW-basis function. Specific to our problem, we want to calculate the eigenvectors in the basis of local orbitals (e.g xy,x2-y2,z2,px,py...) as given in the inst file. We understand that it is there in some way as the orbital projected band structure and DOS cannot be calculated otherwise. Is there any way to find out these eigenvectors.? Best Regards, Amit Chauhan On Sat, Apr 9, 2022 at 2:01 PM Peter Blaha wrote: > Well, I'm not sure what you mean by wave functions and what you want to > do with them. > > a) The vectorfiles, contain the "eigenvectors", i.e. the coefficients in > front of the APW-basis functions. Of course, one needs those > coefficients to calculate psi(r), but this is not straightforward in > your own program. > If you want the coefficients in "readable" form, put WFPRI into case.in1 > and you will find them in case.output1 (can be huge !) > > b) the program lapw7 can calculate wavefunctions psi(r) on a grid in a > plane through the crystal. However, also here you have to decide on > real/imaginary/modulus of psi, which is in general a complex function. > > c) In lapw2 with the switch ALM you can write radial functions and A_lm, > B_lm,.. to a file. This could be used in an external program to get > psi(r) (inside spheres) and using the coefficients * e^(ikr) you can get > in in the interstital. > > > Am 08.04.2022 um 20:25 schrieb Amit Chauhan ph17d008: > > Dear Sir: > > I am running the wien2k code parallelly on a local machine with 28 cores > > to analyze the interfacial properties of dichalcogenides. To calculate a > > few quantities we need the wavefunctions. Though the wavefunctions are > > written in the vector files, they are not readable (binary files). Is > > there any other way to generate readable files containing wavefunctions? > > > > Regards, > > Amit > > Research Scholar > > IIT Madras > > > > ___ > > 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 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: 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 > ___ 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
[Wien] Extracting wave functions
Dear Sir: I am running the wien2k code parallelly on a local machine with 28 cores to analyze the interfacial properties of dichalcogenides. To calculate a few quantities we need the wavefunctions. Though the wavefunctions are written in the vector files, they are not readable (binary files). Is there any other way to generate readable files containing wavefunctions? Regards, Amit Research Scholar IIT Madras ___ 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
Re: [Wien] LDA vs GGA
Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground state properly. But my query is related to the magnetic moment. Why it is magnetic in GGA but non-magnetic in LDA for U values I have suggested. शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> ने लिखा: > One more comment, LDA+U (+SOC) will be better than everything in a DFT > level, because of iridium. > > > Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit : > > I really recommend to look carefully at the litterature of this system. > > Using mbj or hybrid will work but for what? > > In addition, the states at the Fermi to be properly described need > something you will not have in your functional. > > Cheers > > Xavier > > > Le 10/04/2020 à 12:00, Wasim Raja Mondal a écrit : > > You can use mbj and hybrid functional. It is straight forward to include > spin-orbit in such calculations. > > Of course, DMFT will be the best solution. For that, you can use packages > like TRIQS, Kerstn's full LDA+DMFT code is available in his website. > > https://triqs.github.io/triqs/latest/ > > http://hauleweb.rutgers.edu/tutorials/ > > On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte < > xavier.rocquefe...@univ-rennes1.fr> wrote: > >> For such a system DFT is not sufficient. You must use DMFT. >> >> In addition, you should include spin-orbit coupling. >> >> It is thus a very difficult situation because DMFT+SOC is not trivial at >> all. >> >> Cheers >> >> Xavier >> >> >> Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit : >> >> Dear All: >> >> I am working on a strongly spin-orbital coupled d^5 system, SrIrO3 >> (orthorhombic). It's a Dirac semimetal with weakly correlated (U=0.3-0.4 >> eV) non-magnetic ground state. With GGA+U, for U=1eV, the system is showing >> a magnetic metal phase but with LDA it is showing complely non-magnetic >> state. I also checked for U=2 eV, but still GGA gave a magnetic solution >> but LDA remains non-magnetic. I have also used a very fine k-mesh >> (16x16x12) but still LDA remains non-magnetic. I also checked it with PAW >> pseudopotential method as implemented in VASP, for both GGA and LDA, and >> results were consistent with the full potential GGA. Why full potential LDA >> is not showing the magnetic state??. I have properly checked the inorb and >> indmc files and the parameters are fine. >> >> Regards, >> >> Amit Chauhan >> Research Scholar >> IIT Madras >> >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> -- >> >> Institut des Sciences Chimiques de Rennes (ISCR) >> Univ Rennes - CNRS - UMR6226, >> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier >> >> ICAMM2019 : VASP Workshop and International Materials Modelling Conf >> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration >> opening soon, see you there! >> >> ___ >> 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 >> > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, > Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier > > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration > opening soon, see you there! > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Ren
Re: [Wien] LDA vs GGA
No, because my query is not related to band gap corrections. शुक्र, 10 अप्रैल 2020, 15:30 को Wasim Raja Mondal ने लिखा: > You can use mbj and hybrid functional. It is straight forward to include > spin-orbit in such calculations. > > Of course, DMFT will be the best solution. For that, you can use packages > like TRIQS, Kerstn's full LDA+DMFT code is available in his website. > > https://triqs.github.io/triqs/latest/ > > http://hauleweb.rutgers.edu/tutorials/ > > On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte < > xavier.rocquefe...@univ-rennes1.fr> wrote: > >> For such a system DFT is not sufficient. You must use DMFT. >> >> In addition, you should include spin-orbit coupling. >> >> It is thus a very difficult situation because DMFT+SOC is not trivial at >> all. >> >> Cheers >> >> Xavier >> >> >> Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit : >> >> Dear All: >> >> I am working on a strongly spin-orbital coupled d^5 system, SrIrO3 >> (orthorhombic). It's a Dirac semimetal with weakly correlated (U=0.3-0.4 >> eV) non-magnetic ground state. With GGA+U, for U=1eV, the system is showing >> a magnetic metal phase but with LDA it is showing complely non-magnetic >> state. I also checked for U=2 eV, but still GGA gave a magnetic solution >> but LDA remains non-magnetic. I have also used a very fine k-mesh >> (16x16x12) but still LDA remains non-magnetic. I also checked it with PAW >> pseudopotential method as implemented in VASP, for both GGA and LDA, and >> results were consistent with the full potential GGA. Why full potential LDA >> is not showing the magnetic state??. I have properly checked the inorb and >> indmc files and the parameters are fine. >> >> Regards, >> >> Amit Chauhan >> Research Scholar >> IIT Madras >> >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> -- >> >> Institut des Sciences Chimiques de Rennes (ISCR) >> Univ Rennes - CNRS - UMR6226, >> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier >> >> ICAMM2019 : VASP Workshop and International Materials Modelling Conf >> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration >> opening soon, see you there! >> >> ___ >> 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 >> > ___ > 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 > ___ 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
[Wien] LDA vs GGA
Dear All: I am working on a strongly spin-orbital coupled d^5 system, SrIrO3 (orthorhombic). It's a Dirac semimetal with weakly correlated (U=0.3-0.4 eV) non-magnetic ground state. With GGA+U, for U=1eV, the system is showing a magnetic metal phase but with LDA it is showing complely non-magnetic state. I also checked for U=2 eV, but still GGA gave a magnetic solution but LDA remains non-magnetic. I have also used a very fine k-mesh (16x16x12) but still LDA remains non-magnetic. I also checked it with PAW pseudopotential method as implemented in VASP, for both GGA and LDA, and results were consistent with the full potential GGA. Why full potential LDA is not showing the magnetic state??. I have properly checked the inorb and indmc files and the parameters are fine. Regards, Amit Chauhan Research Scholar IIT Madras ___ 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
