[Wien] Studying the oxidation of metal chlorides by other metal oxides
Hello Wien2k users, If we take Li2O or CaO and react it with any rare earth chloride/actinide chloride, say CeCl3/UCl3 at high temperature in argon in a chloride environment (halide melt at 800 K), Li2O/CaO chemically reacts with UCl3 to subsequently form UO2. This has been observed experimentally in molten salt medium like halide melts at high temperature. I wish to do a DFT study for the reaction of Li2O with UCl3 to form UO2. What will be the kinetics of oxidation of bulk UCl3 with small amounts of Li2O. I would like to extend it to the interaction of O2 molecules with UCl3 and do a relative comparison. Can anybody suggest how to approach this problem in Wien2k. Thank you Suddhasattwa - No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4744 / Virus Database: 4007/8657 - Release Date: 11/30/14 Internal Virus Database is out of date.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: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] negative value of U in solids
Hello Sandeep, A negative value of U for instance occurs in Ge. I was given this article before to explain this behavior: http://www.sbfisica.org.br/bjp/files/v36_286.pdf Note that the effective U = U-J. Best regards, Michael Sluydts sandeep schreef op 8/07/2015 om 18:49: Dear users! It may not be appropriate to post this question here, Did any one encounter negative value of U in solids (compounds) ? if so explain its origin and quote related concepts. Kindly explain the origin and experimental supports if any? ___ 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 -- ir. Michael Sluydts Center for Molecular Modeling Ghent University Technologiepark 903 9052 Zwijnaarde, Belgium tel. +32 (0)9 264 66 19 https://molmod.ugent.be ___ 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] commlib error
Dear wien2k experts and users, I am using wien2k version 14.2 on a queuing system (SGE), with intel compiler 11.1, MPI libraries mpi/openmpi-1.6.3 and math libraries fftw-3.3.4. With these options I install Wien2K without any compile time error. The purpose of my calculation is to find the stable site for different substituents in NdFeB intermetallics. I am running the case.struct given in the attachment, using 200 (6 6 4) k-points. My RKmax value is 7 and Gmax is 12, and I am using LDA+U method. I am using the following command runsp_lapw -p -orb -i 80 -ec 0.0001 -cc 0.001 Every time I submit my job after few scf cycles the job is terminated with the following error in the error tag file. error: commlib error: got select error (Connection reset by peer) error: executing task of job 2424636 failed: failed sending task to execd@tachyon1478: can't find connection . . . LAPW2 END LAPW2 END LAPW2 END LAPW2 END real0m53.638s forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home01/x1030imr/khan/Wien2K/Neomagnet/Pr-doped/f-site/AFM/Pr-Af/Pr-Af.scf2up_31 Image PCRoutineLineSource sumpara004A671D Unknown Unknown Unknown sumpara004A5225 Unknown Unknown Unknown sumpara00456259 Unknown Unknown Unknown sumpara00416A5A Unknown Unknown Unknown sumpara00416250 Unknown Unknown Unknown sumpara00421E3D Unknown Unknown Unknown sumpara00410771 scfsum_ 126 scfsum.f sumpara0040EE82 MAIN__219 sumpara.f sumpara004033DC Unknown Unknown Unknown libc.so.6 0035AA81D974 Unknown Unknown Unknown sumpara004032E9 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory I have discussed this error with the engineers of that queuing system (tachyon), and I have searched the mailing list as well but could not find any solutions. your guidance to solve this issue will be greatly appreciated. Imran Pr-Af.struct Description: Binary data ___ 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
