[Wien] RMT too big

[Uday]

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 atom    2 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 atom    2 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
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>>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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>


With kind Regards,
Uday Bhanu Paramanik
Research scholar
c/o Dr. Zakir Hossain
Dept. of Physics
IIT Kanpur