[Wien] mBJ with Fixed spin moment calculation

Dear Wien2k users and developers, Hello, Recently, I have a problem in Wien2k. The ground state of a magnetic system using GGA+mBJ method did not be reproduced in GGA+mBJ with Fixed spin moment calculation. It means lowest energy state occurs at another total magnetic

[Wien] Plasma frequency

Dear WIEN2K users, I am wondering if we can calculate plasma frequency by changing Fermi energy. For instance, the effect of Fermi level on plasma frequency. Thanks, Jifeng -- Jifeng Sun, Ph.D. Postdoctoral Research Fellow Department of Physics and Astronomy University of Missouri-Columbia

[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

Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University sun at magnet.fsu.edu - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent

[Wien] LDA+U problems

Dear Dr. Blaha, Thank you so much, that helps a lot. Regards, Jifeng PhD candidate National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University sun at magnet.fsu.edu - Original Message

[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

[Wien] stop error

. sun schrieb: Dear Dr. Blaha, I am a Wien2k user and encountered a problem since some time ago. I sent a message to the mailing list and got one reply. But that turned to me of no help. Here I send this as a personal message in anticipation of some kind reply from you. I tried

[Wien] stop error

AM, sun z.m.sun at aist.go.jp wrote: Dear Wien2K users: I have a problem here with the Wien2K_08 and I hope to get some help here. I used Wien2K for some calculation with no problems for some 2 years. Recently I have bought a new work station and installed Wien2k

[Wien] stop error

of this. Best regards. ZhengMing Sun @AIST, JAPAN