[Wien] MIXER runtime error + solution on Mac OS X
I would expect the __APPLE__ define to come in automatically from your compiler and/or system headers. The NaNs are interesting - could this be another case of uninitialized array elements, just like the lapw0 bug you found last month ? Heap vs stack would then just change the likelyhood of obtaining (non-)zeroed memory on allocation... -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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] Calculation about the effect of external magnetic field
Dear Dr. Gerhard H. Fecher, Thank you very much for your reply. So for example, if I want to see the effect of external magnetic field on the properties(such as the Fermi level, DOS and Bandstructures) of Fe3O4(the saturated magnetic moment of Fe3O4/unit cell is about 8.0. mu_B ) , I am wondering whether I should try runfsm_lapw -m -7.0(or other non-saturated value of magnetic moment) -orb ? Thank you again! Best Regards, Yanli___ 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] Calculation about the effect of external magnetic field
Dear Yanli, you did not answer the crucial question: what is the size of the field you put in your calculation? My guess is that it simply is much too small to see any effect in, e.g. the DOS. You plot the DOS on energy scales of eV. Compare that to the energy of the moment of an electron in the field you chose - I expect something like 1 T - so maybe you calculate 1 mu_B*1 T ... then decide if you should be able to see the shift in energy corresponding to that field. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 03.09.2014 09:42, schrieb 李艳丽: Dear Dr. Gerhard H. Fecher, Thank you very much for your reply. So for example, if I want to see the effect of external magnetic field on the properties(such as the Fermi level, DOS and Bandstructures) of Fe3O4(the saturated magnetic moment of Fe3O4/unit cell is about 8.0. mu_B ) , I am wondering whether I should try runfsm_lapw -m -7.0(or other non-saturated value of magnetic moment) -orb ? Thank you again! Best Regards, Yanli ___ 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
Re: [Wien] Hard charge convergence
Dear Prof. Tran, Thank you again ! All the best, Luis 2014-09-02 17:32 GMT-03:00 t...@theochem.tuwien.ac.at: What is important for geometry optimization is to require also force convergence (-fc) with a value like 0.5 or 1 (see user's guide). On Tue, 2 Sep 2014, Luis Ogando wrote: Dear Professor Tran, Thank you for your response. Actually, I am doing structure optimization, so energy is the most important parameter (and forces due to free parameters). Perhaps, I am being too strict when asking for charge convergence during structure optimization. What is your opinion ? Thank you again. All the best, Luis 2014-09-02 16:59 GMT-03:00 t...@theochem.tuwien.ac.at: Hi, It depends on your needs. Just use the command grep to see if the quantity you are interested in particular (e.g., magnetic moment or band gap) seems to have reached a degree of convergence which satisfies you. F. Tran On Tue, 2 Sep 2014, Luis Ogando wrote: Dear Wien2k community, I would like some general hints for a system with a difficult charge convergence. In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc 0.0001). Would it be acceptable to increase the charge convergence criterion to -cc 0.0005 ? I am getting charge changes bellow this value. All the best, Luis ___ 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] Calculation about the effect of external magnetic field
Dear Dr. Martin Pieper, Thank you for your help! For my calculation, I have ever tried different values of magnetic field ( 0.1 T, 1T, and 10T) and all of them have no effects on the electronic structures such as DOS, or bandstructures e.g. So you mean I should try a even larger magnetic field ? Thank you again! Best Regards, Yanli ___ 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] Calculation about the effect of external magnetic field
You did Dr. Pieper's exercise [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11090.html ]? For example: muB = ~5.7884*10^-5 eV/T [ http://en.wikipedia.org/wiki/Bohr_magneton ] muB*Bext = (5.7884*10^-5 eV/T)*(10 T) = 5.7884*10^-4 eV Likely the point is, say you plot DOS with an energy range of -5 to 5 eV with 1 eV major increments. Probably, you are not going to see any change in the DOS plot with a 10 T field. muB*Bext would likely need to be on the order of about 0.1 eV (corresponding to Bext = ~1728 T) to see any change with that energy range scale. If on the other hand the plot of your DOS was say plotted with an energy range of -10*10^-3 eV to 10*10^-3 eV with 1*10^-3 eV increments, then the change with a 10 T field would probably be noticeable (unless it is overwhelmed by noise in the numerical calculation [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09466.html ]). So you need to either change the energy scale of your plots or increase the magnetic field value to see the effects. On 9/3/2014 7:31 PM, ??? wrote: Dear Dr. Martin Pieper, Thank you for your help! For my calculation, I have ever tried different values of magnetic field ( 0.1 T, 1T, and 10T) and all of them have no effects on the electronic structures such as DOS, or bandstructures e.g. So you mean I should try a even larger magnetic field ? Thank you again! Best Regards, Yanli ___ 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] Bethe-Salpeter Equition
Dear Prof. Blaha and Wien2k users My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 10.1. I have tried to caclulate Cs M4,5 Xay absoprtion spectra of Cs compound. Cs M4,5 XANES of CsCl is well reproduced in case where the core hole is 0.6 (not 1.0), though I cannot find this reason. I found some studies where XANES spectra are well-repsoduced using Bethe-Salpeter Equition with Wien2k code. However, I cannot find how to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. (For example, what input file to use, and what to write in the input file) What should I do in order to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. Sincerely yours *** Dr. Chikashi Suzuki Research Group for Accident Progression Analysis Nuclear Science and Engineering Center Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-5386 E-mail：suzuki.chika...@jaea.go.jp *** ___ 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] Bethe-Salpeter Equition
Dear Chikashi, from your question I guess that you do not know the theory behind BSE and WIEN2k, so I will give some background information: Bethe-Salpeter is a whole different game: it is a completely different theory than Density Functional Theory (DFT). BSE solves an explicit many-body equation (the basis consists of two-particle wave functions) while WIEN2k/DFT solves an effective single-particle equation (Kohn-Sham equation). WIEN2k does not include BSE calculations. The codes that do BSE are generally harder to install and to use than WIEN2k. They also take much longer to calculate (you need more CPUs and more memory). There is a separate code based on WIEN2k that does BSE calculations. There are also other codes such as Exc!ting, OCEAN, and a few others that can do the BSE calculation. Again, these calculations are generally a bit more difficult than WIEN2k. The strength of the core hole (0.6 vs. 1.0) is an arbitrary parameter. Roughly speaking it represents the strength of the screening (i.e. how quickly and efficiently surrounding electrons respond to the presence of the core hole and screen it, thus modifying the interaction between the core hole and the photoelectron resulting from the excitation). This approach is an approximation to the true many-body description of the problem (such as BSE) and therefore it is justifiable to use whatever value of the core hole gives the best results. In most cases people use 0, 0.5, or 1.0 because these can be conceptually understood. But as I said, whichever value gives the best result compared to experiment, is obviously the best static description of the screening that you will be able to find in a DFT calculation, so go ahead and use 0.6. In the BSE you would not have this parameter of core hole strength per se. The screening will be calculated (and is frequency dependent, not just a number). However there may be other somewhat ad hoc parameters in a BSE calculation, and such calculations are less established routine than a DFT calculation. If you get a good result from using WIEN2k with a 0.6 core hole, I'd personally declare victory and stop there. Just add 2 sentences about screening to your paper and referees will make no problem of that. Apparently your material is sufficiently well described by a DFT Final-State-Rule approach. Also, you should go to wien2k.at and download a newer version of WIEN2k. Your version is 4 years old and has many bugs that have since been fixed, as well as improved performance and new functionality. Cheers, Kevin On Wed, Sep 3, 2014 at 9:51 PM, Chikashi Suzuki (鈴木知史) suzuki.chika...@jaea.go.jp wrote: Dear Prof. Blaha and Wien2k users My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 10.1. I have tried to caclulate Cs M4,5 Xay absoprtion spectra of Cs compound. Cs M4,5 XANES of CsCl is well reproduced in case where the core hole is 0.6 (not 1.0), though I cannot find this reason. I found some studies where XANES spectra are well-repsoduced using Bethe-Salpeter Equition with Wien2k code. However, I cannot find how to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. (For example, what input file to use, and what to write in the input file) What should I do in order to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. Sincerely yours *** Dr. Chikashi Suzuki Research Group for Accident Progression Analysis Nuclear Science and Engineering Center Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-5386 E-mail：suzuki.chika...@jaea.go.jp *** ___ 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
