[Wien] UNPHYSICAL RMT of atom

[Gavin Abo]

FYI, that's the "I 41/a m d [origin 2]" setting [1] that you see in 
SETSTRU [2].

[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15236.html
[2] http://www.cryst.ehu.es/cryst/setstru.html

On 2/1/2017 1:31 AM, Peter Blaha wrote:
> I guess it was explained some time ago. Anatase has SG 141, and this 
> SG has "2 settings". Wien2k requires the 2nd (default) setting with an 
> inversion center at the origin of the cell, but not the ITA setting 
> (see the Bilbao crystallographic server).
>
> You may need to convert your positions to this setting or use the 
> route via cif or xyz formats (mind possible rounding problems !).
>
>
> Am 01.02.2017 um 08:21 schrieb Rajneesh Chaurasiya:
>> Dear Wien2k user,
>>
>> I want to compute the electronic properties of TiO2 anatase phase so in
>> this order, i used the structural parameters
>> a=b=3.7A and c=9.7A
>> after doing the process of rmt reduction i found the rmt vales are
>> Ti=1.38
>> O=1.24
>> sum of NN distance is 2.63647 which is close to sum of rmt value.
>> i also searched in your mailing but same problem found by some other
>> users but i could not find the proper solution.
>>
>> I have seen the .struct file in VESTA which is looking fine as per my
>> knowledge.
>>
>> So please suggest me where i did wrong in calculation.
>>
>>
>> -
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Research Scholar
>> IIT Jodhpur, India
>> Mob. No. +91-9584499697
>>               +91-7610950803
>>
>>
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>