Dear Wien2k user,,
In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 164).
Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), respectively.
The lattice parameters are 3.648 and 5.899 A. Upon automatically setting
the RMT, I got RMT for S atom equals zero.
May you
Because you made some error when creating the struct file.
Since you did not include it, we can only speculate
Maybe you forgot to set gamma=120 ? or you mistyped the positions,
Am 11.12.2012 06:56, schrieb Osama Yassin:
Dear Wien2k user,,
In literature SnS2 is reported to be a
Thank you.
I used the previous version of Wien2k.
I shopuld update to Wien2k 12.1
On Tue, Dec 11, 2012 at 9:32 AM, Gavin Abo gsabo at crimson.ua.edu wrote:
When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce
RMT by 2%, I get the attached struct file. The RMT is 2.5
I shall recheck the input data and then let you know what I got.
Regards...
On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
Because you made some error when creating the struct file.
Since you did not include it, we can only speculate
Maybe you
Dear Prof Blaha,,
The structure file is included. I did set gamma=120. What I noted now is
that the unit is in Ang but the values are in bohr unit.
Please adivse
O A Yassin
===
SnS2
H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1
MODE OF CALC=RELA unit=ang
You have to enter the positions as 1/3 and not as 0.333
How should a program know that 0.333 is exactly 1/3
Look at your stoichiometry ! You have 2 Sn, but 6 S atoms, which makes
SnS3
On 12/11/2012 08:51 AM, Osama Yassin wrote:
Dear Prof Blaha,,
The structure file is included.
When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce
RMT by 2%, I get the attached struct file. The RMT is 2.5 for Sn and
2.13 for S. I'm not sure why you got zero. I'm not familar with the
structure, so please check in xcrysden whether the structure looks
correct. Kind
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