[Wien] trouble with rxes calculations
Hello, I am running wien2k version 13.1 I am trying to obtain k-selective rxes spectra through the series of commands x txspec (this is being done in place of x initxspec) x tetra -rxesw 0.76 0.83 x tetra -rxes x txspec x lorentz My case.inxs looks like this: Title: Atom 1 L3 absorption spectrum 7 (atom) 1 (n core) 0 (l core) 0,0.5,0.5 (split, Int1, Int2) -40,0.02,20 (EMIN,DE,EMAX) EMIS (type of spectrum) 1.00(S) 0.001(gamma0) 1.50(W only for EMIS) AUTO (AUTO or MANually select Energy ranges for broadening) -16.71939 -34.05984 -34.11985 My case.int looks like this: Autocreate Title: Atom 1 L3 absorption spectrum -2.4910127 0.0014700 1.9188713 0.000 2 73 l+1 01 tot I am using the mBJ potential and after the scf calculation, I end up with Ef = 0.4489051779 and Eg = 4.127 eV. I am using an un-shifted k-mesh, since the CB minimum is at the gamma point. Following that I run lapw2 -qtl -p. I am trying to get rxes spectra by considering k-points only around the edge of the conduction band. For example using E1 = 0.76 and E2 = 0.83. I run into problems with the execution of tetra -rxesw E1 E2 and/or tetra -rxes. Since something fails in these steps the rest of the attempt to calculate spectra fails. I have noticed that on occasion after running tetra -rxesw E1 E2 the first entry in the weighting file case.rxes will read NAN or be on the order of magnitude of 10^20, whereas all other entries seem to be on the order of 10^3 or less. For example, I tend to find something like this: $ cat case.rxes Energy 0.763 0.829 atom,column 7 3 0 0 1 1 NaN NaN 1 2 0.994939263910E-02 0.844427585602E+01 1 3 0.835545267910E-02 0.724503898621E+01 1 4 0.870894733816E-02 0.771706342697E+01 1 5 0.780950719491E-02 0.698161888123E+01 1 6 0.949013140053E-02 0.821397781372E+01 ... After running tetra -rxes my case.dos1eV file, which I believe is needed for txpec, tends to have several (or even all) entries reading NAN in the second and third columns, or -2.71202** NaN in several rows. I have tried varying the parameters in case.int and there seems to be no effect. I have also tried varying E1 and E2 quite widely, but the same problems persist. I would really appreciate any insight you could offer that would help me to generate the k-selective x-ray spectra, or even the k-selective DOS. Thank you and best regards, Thomas ___ 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] wien2wannier interface
Hi Ellias, Going through the script, I found it is related with case. Regards wasim On Wed, Mar 11, 2015 at 5:20 PM, Elias Assmann elias.assm...@gmail.com wrote: Glad you could solve the problem. Could you clarify what happened? If a bug like this exists in the current version of wplot2xsf, I would like to fix it. Elias On 03/11/2015 09:33 AM, wasim raja Mondal wrote: Hi Kyhon, Just now I have solved the issue this way. Thanks a lot. Regards wasim On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com mailto:kyohn1...@gmail.com wrote: Hi, Mondal. Could you try to delete _ in the name of your files? for example.., [abc_qwe.vector] → [abcqwe.vector] I had a similar experience to you (for old version of w2wan). Have a nice day.! - Kyohn ___ 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 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 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] reletivistic effects
By default, WIEN2k do scalar relativistic calculations, i.e. - relativistic calculations for the core states inside the muffin-tin spheres - non-relatativistic calculations for the valence states To include relativistic effects for the valence states you must do spin-orbit calculations on top of your PBE-GGA calculation. More details are available here: http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf and here: http://www.wien2k.at/reg_user/textbooks/novak_lecture_on_spinorbit.pdf Cheers Xavier Le 12/03/2015 07:08, Ридный Ярослав Максимович a écrit : Hello, I am a user of software package WIEN2k. In their calculations, I use PBE-GGA. I've been doing calculations of iron. Are the calculations in my relativistics effects. If yes that as. ___ 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] reletivistic effects
Hello, I am a user of software package WIEN2k. In their calculations, I use PBE-GGA. I've been doing calculations of iron. Are the calculations in my relativistics effects. If yes that as. ___ 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
