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




_______________________________________________
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 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

Reply via email to