[Wien] mBJ parameters
Dear allI read the paper of David Koller (PRB 85, 155109(2012)), in which he mentioned that one can set some other mBJ parameters. However, I find, in the user's guide, that one can define them in case.in0abp. Just put 3 values A,B,e. My question is that what is the format of the case.in0abp? When I do the mBJ calculation follow the step in user's guide, I find the empty case.in0abp has been created. If I add the 3 parameters in the case.in0abp before the mBJ scf calculation then I is using the new parameters? best wishes!___ 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] something about mbj
Dear allI have use the mbj to make the better band gap. The results are consistent with experiment. And my question is that how mbj reform the band structure. whether it change the hybridization between the band or not? Can mbj change a metal into insulator? thank you very much! best wishes!___ 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] LSDA+U+SO orbital moment and spin moment
Hello, everyone. I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction of magnetization in (1,0,0). However, I found that spin moment and orbital moment not only had x component but also had y component. At sometime, the y component was larger than x direction. My question is how do I select the spin moment and orbital momet? Should I just take the PROJECTION one or take three direction into consideration? And how do I determine the magnetic moment direction? Is the direction in the file *.inso or determined by output in *.scf(i.e. SPIN MOMENT: -0.25635 0.00270 0.0 )? thank you very much! *** :SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M -0.25635 :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636 :SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675 :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M -0.25675 :SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505 :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M -2.66505 :SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M -2.66425 :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425 :ORB019: ORBITAL MOMENT: -0.03831 -0.01570 0.0 PROJECTION ON M -0.03831 :ORB020: ORBITAL MOMENT: 0.03831 0.01570 0.0 PROJECTION ON M 0.03831 :ORB021: ORBITAL MOMENT: 0.03811 -0.01582 0.0 PROJECTION ON M 0.03811 :ORB022: ORBITAL MOMENT: -0.03811 0.01582 0.0 PROJECTION ON M -0.03811 :ORB023: ORBITAL MOMENT: -0.35968 0.71525 0.0 PROJECTION ON M -0.35968 :ORB024: ORBITAL MOMENT: 0.35968 -0.71525 0.0 PROJECTION ON M 0.35968 :ORB025: ORBITAL MOMENT: 0.35830 0.71689 0.0 PROJECTION ON M 0.35830 :ORB026: ORBITAL MOMENT: -0.35830 -0.71689 0.0 PROJECTION ON M -0.35830 *___ 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] magnetic mixing parameter
Hi everybody: there is density mixing parameter, but I don't find the parameter about magnetic moment. ___ 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] total energy
Hi everybody: when I use Wien2k to calculate the total energy, it has some warnings, e.g. WARNING: NE limited by NUME in param.inc or QTL-B value eq. 7.43 in Band of energy -0.31938 ATOM= 14 L= 1. However, it can calculate successfully. My question is with these warnings, the total energy is still maintain accurate, or it can not be believable? ___ 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
