[Wien] Regarding to generate CH3NH3PbI3 cubic struct file for space group Pm-3m (221)

[John McLeod]

To add to what Gavin said, I previously used WIEN2k to calculate 
(pseudo-)cubic CH3NH3PbI3. This structure had some geometry optimization 
(hence it is not a perfect cube anymore) and internal positions were 
optimized with the MSR1a method.


If you want to use that structure, the atomic coordinates of all atoms 
(including H) and RMT used can be found in the supporting information 
for Nano Letters 16 4720 (2016), see: 
http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b02307.


Regards,

John


On 2017-09-08 08:05 PM, Gavin Abo wrote:
>
> A brief view in XCrySDen of
>
>
> Spacegroup: 221_Pm-3m
>
> a = b = c = 6.3391
>
> alpha = beta = gamma = 90
>
> Pb (0, 0, 0)
>
> I (0, 0.072, 0.5)
>
> C (0.426, 0.426, 0.5) or (0.574, 0.574, 0.5)
>
> N (0.627, 0.627, 0.5)
>
>
> from the article titled "CH_3 NH_3 PbI_3 , A Potential Solar Cell 
> Candidate: Structural and Spectroscopic Investigations" [ 
> http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09718 ] shows 
> overlapping atoms indicating that this structure may have a partial 
> occupancy.
>
> WIEN2k does not accept case.struct files having a partial occupancy.  
> Reference the links in the post at:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13806.html
>
> On 9/8/2017 3:44 AM, AJAY SINGH VERMA wrote:
>> Dear Sir,
>> thanks for your guidance about the cif files.
>> but i am trying to generate a struct file for CH3NH3PbI3 cubic with 
>> space group Pm-3m (221).
>> I am facing the problem in the position OR coordinates of C & H
>> Kindly help me.
>> thanks
>>
>
>
>
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