[Wien] RMT too big
Dear Prof. Blaha and WIEN2K users I have been trying to dope "Ir" in the "Fe" site for a tetragonal unitcell and RMT for "Ir" is creating problem. While performing init calculation it shows the following warning. Can any one suggest how to deal with it or can we ignore it? WARNING: R0 for atom2 Z = 77.00 too big Core charge leaks out of MT-sphere LSTART ENDS 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w WARNING: R0 for atom2 Z= 77.00 too big check EuIr12.5As2.outputst how much core charge leaks out if you continue, file .lcore will be created and the scf-cycle will be run with core-density superposition alternatively you can rerun lstart with a smaller ECORE NOTE: The automatically created RMT for "Fe" or "Ir" = 2.41. Best Wishes, Uday Dept. of Physics IIT Kanpur
[Wien] RMT too big
You modified by hand a struct file nd replaced Fe by Ir. When you do so, you should also change R0 (heavier elements need a smaller R0; divide R0 by 2 -10 until the warning disappear. In addition, don't forget to run setrmt case when you change an atom. Am 10.02.2013 15:45, schrieb Uday: > Dear Prof. Blaha and WIEN2K users > > I have been trying to dope "Ir" in the "Fe" site for a tetragonal unitcell > and RMT for "Ir" is creating problem. > While performing init calculation it shows the following warning. Can any > one suggest how to deal with it or can we ignore it? > > WARNING: R0 for atom2 Z = 77.00 too big > Core charge leaks out of MT-sphere > LSTART ENDS > 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w > WARNING: R0 for atom2 Z= 77.00 too big > check EuIr12.5As2.outputst how much core charge leaks out > if you continue, file .lcore will be created and the scf-cycle > will be run with core-density superposition > alternatively you can rerun lstart with a smaller ECORE > > > NOTE: The automatically created RMT for "Fe" or "Ir" = 2.41. > > Best Wishes, > Uday > Dept. of Physics > IIT Kanpur > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] RMT too big
Thanks a lot Prof. Blaha. > You modified by hand a struct file nd replaced Fe by Ir. > > When you do so, you should also change R0 (heavier elements need a > smaller R0; divide R0 by 2 -10 until the warning disappear. > > In addition, don't forget to run setrmt case > when you change an atom. > > Am 10.02.2013 15:45, schrieb Uday: >> Dear Prof. Blaha and WIEN2K users >> >> I have been trying to dope "Ir" in the "Fe" site for a tetragonal >> unitcell >> and RMT for "Ir" is creating problem. >> While performing init calculation it shows the following warning. Can >> any >> one suggest how to deal with it or can we ignore it? >> >> WARNING: R0 for atom2 Z = 77.00 too big >> Core charge leaks out of MT-sphere >> LSTART ENDS >> 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w >> WARNING: R0 for atom2 Z= 77.00 too big >> check EuIr12.5As2.outputst how much core charge leaks out >> if you continue, file .lcore will be created and the scf-cycle >> will be run with core-density superposition >> alternatively you can rerun lstart with a smaller ECORE >> >> >> NOTE: The automatically created RMT for "Fe" or "Ir" = 2.41. >> >> Best Wishes, >> Uday >> Dept. of Physics >> IIT Kanpur >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > With kind Regards, Uday Bhanu Paramanik Research scholar c/o Dr. Zakir Hossain Dept. of Physics IIT Kanpur
[Wien] RMT too big
FYI, I think you are using an older Wien2k version, since Wien2k 12.1 suggests an R0 to use that is not in your lstart error message. On 2/10/2013 9:45 AM, Peter Blaha wrote: > You modified by hand a struct file nd replaced Fe by Ir. > > When you do so, you should also change R0 (heavier elements need a > smaller R0; divide R0 by 2 -10 until the warning disappear. > > In addition, don't forget to run setrmt case > when you change an atom. > > Am 10.02.2013 15:45, schrieb Uday: >> Dear Prof. Blaha and WIEN2K users >> >> I have been trying to dope "Ir" in the "Fe" site for a tetragonal >> unitcell >> and RMT for "Ir" is creating problem. >> While performing init calculation it shows the following warning. Can >> any >> one suggest how to deal with it or can we ignore it? >> >> >> WARNING: R0 for atom2 Z = 77.00 too big >> Core charge leaks out of MT-sphere >> LSTART ENDS >> 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w >> WARNING: R0 for atom2 Z= 77.00 too big >> check EuIr12.5As2.outputst how much core charge leaks out >> if you continue, file .lcore will be created and the scf-cycle >> will be run with core-density superposition >> alternatively you can rerun lstart with a smaller ECORE >> >> >> >> NOTE: The automatically created RMT for "Fe" or "Ir" = 2.41. >> >> Best Wishes, >> Uday >> Dept. of Physics >> IIT Kanpur >> >> >
