QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: adul on February 21, 2016, 07:40

Title: Formation of MoS2 Tube in new ATK -2015.1
Post by: adul on February 21, 2016, 07:40

Dear ATK Users
I wants to construct Mo2S nanotube on new ATK-2015.1 ,I am following th tutorial given in the link but when I want to create the hexagonal cell to orthorhombic cell,I am unable to get desire results using the values of A & B given in tutorial.

ftp://http://docs.quantumwise.com/tutorials/mos2_cnt.html?highlight=mos2%20nanotube

Thanks in Advance
Abdul

Title: Re: Formation of MoS2 Tube in new ATK -2015.1
Post by: zh on February 22, 2016, 10:03

Try
1) A' = 1,  1, 0
   B' = -1, 1, 0
or
2) A' = 1, 0, 0
     B' = 1, 2, 0

Title: Re: Formation of MoS2 Tube in new ATK -2015.1
Post by: Daniele Stradi on February 22, 2016, 10:41

Hi,

there is an errata in the tutorial you mentioned. Try to follow the steps in the tutorial with these two changes:

- Step2:
The correct matrix is:
A' = 1, 1, 0
B' = -1, 1, 0
C' = 0,0,1

- Step5:
If everything is done correctly you should be able to set the lattice parameters matrix as follows:
A = 65, 0, 0
B = 0, 63.208, 0
C = 0, 0, 5.47397

Title: Re: Formation of MoS2 Tube in new ATK -2015.1
Post by: meena on February 29, 2016, 09:39

With the given A and B values it is not possible to make a orthorhombic supercell...

Thanks
shweta

Title: Re: Formation of MoS2 Tube in new ATK -2015.1
Post by: Daniele Stradi on March 22, 2016, 11:34

Dear meena,

could you be more specific on where is the problem. Following step 1 and 2 and using the transformation matrix:
A' = 1, 1, 0
B' = -1, 1, 0
C' = 0,0,1
you should be able to obtain an orthorombic cell.

Title: Re: Formation of MoS2 Tube in new ATK -2015.1
Post by: meena on March 22, 2016, 14:07

Thank you sir... with this values I am able to form a tube