[Wien] Strucutre Optimization with SO and GGA+U

doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks! Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s

Re: [Wien] Strucutre Optimization with SO and GGA+U

Dear Dr. Blaha, Thank you for your suggestion. Pm is Promethium. Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s

[Wien] Electron distribution

Dear All, I am recently calculating a mixed-valent system. I am wondering if we can actually calculate the electron distribution of such a system? What output files and parameters should I take into consideration? Thanks! Cheers, Jifeng -- Jifeng Sun Graduate Research Assistant National

Re: [Wien] vec2old_lapw

Dear Dr. Blaha, Thank you for your reply. Yes, I have vec2old_lapw in $WIENROOT and I am runing on a single shared memory machine in parallel. But why I have that lapw2c error when I only run single mode? Thanks, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic

Re: [Wien] vec2old_lapw

Ok. Thank you! Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message - From: Peter Blaha pbl

[Wien] vec2old_lapw

! Cheers, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ Wien mailing list

Re: [Wien] Error in nn and CORE electrons leak out

using supercell. Any suggestions? Thanks! Cheers, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message

Re: [Wien] Error in nn and CORE electrons leak out

Dear Prof. Marks, Thank you for your suggestion. As far as I can see, the Ba site has full occupancy. But I will double check the structure. Thanks, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical

[Wien] Error in nn and CORE electrons leak out

!!! RMT( 6)=0.6 AND RMT( 6)=0.6 SUMS TO 1.2 GT NNN-DIST= 1.18629 NN ENDS I am thinking that it is because the four oxygen atoms (Atom: -6) are so close to each other. But how to deal with this? Thanks! Cheers, Jifeng -- Jifeng Sun Graduate Research Assistant National High

[Wien] DOS plots VS band strucutre plots

Dear Dr. Blaha, Thank you for your reply. Your guess is right, I am using LDA+U and those flat bands are f electrons. But I remember I had -orb switch in x lapw1 -up -band -orb. Anyway, I'll double check. Thank you so much. Regards, Jifeng -- PhD candidate National High Magnetic Field

[Wien] LDA+U problems

- From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, December 4, 2012 1:29:02 AM Subject: Re: [Wien] LDA+U problems Use only positive values. Maybe the UG is not clear enough. Am 03.12.2012 21:51, schrieb Jifeng Sun

[Wien] LDA+U problems

of atoms for which density matrix is calculated -4 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Cheers, Jifeng Sun

[Wien] LDA+U problems

[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at magnet.fsu.edu] Gesendet: Montag, 3. Dezember 2012 19:37 An: A Mailing list for WIEN2k users Betreff: [Wien] LDA+U problems Dear WIEN2K users, I am trying to run LDA+U in my system which contains Yb3+ using