Messages

31

General Questions and Answers / Re: Initial State Setup (Relative spin Selection)

« on: October 1, 2016, 09:53 »

As I know Cu2O in bulk is dia-magnetic (-ve susceptibility) (non-magnetic).
While making the analysis of its nanowire for the study of magnetism , Is it possible to take SGGA-RPBE exchange correlation basis set or not??? If the bulk is non magnetic then can't we analyze the magnetic property for its nao-structures?
Please clearify me in detail.
And please suggest me that what method is suitable for the study of Cu2O nanowire to analyze bandstructure, DOS & mullikanpopulation.
                             waiting for expected reply...........................

32

General Questions and Answers / Initial State Setup (Relative spin Selection)

« on: September 30, 2016, 20:27 »

I want to analyze the band structure and DOS of Cu2O nanowire using ATK_DFT with exchange correlation basis set SGGA_RPBE along with Initial state. While passing through initial state I don't understood that how the user spin should be selected?? The question is that in either cases should we have to take the relative spin for all atoms 1 or any other else too??? If then what relative spin should we have to select for Cu & O in Cu2O? Please  kindly give the reply...............
                     waiting for reply...................
                                    Thnks......................

33

General Questions and Answers / Re: K-poit selection

« on: September 30, 2016, 06:51 »

I have taken k-point for optimization as well as DOS same not different.
also, please help me through tuturial that haw I  go forward by taking initial state....
Should I have to take initial state initially from optimization process or after optimization while calculating band structure and DOS???
                 Thank u for reply................

34

General Questions and Answers / Re: K-poit selection

« on: September 29, 2016, 19:36 »

....................................
Now please solve my problem ....................

35

General Questions and Answers / Re: K-poit selection

« on: September 29, 2016, 13:16 »

........................

36

General Questions and Answers / Re: K-poit selection

« on: September 29, 2016, 13:13 »

Contd.......................

37

General Questions and Answers / Re: K-poit selection

« on: September 29, 2016, 13:10 »

I have attached the band structure & DOS files with k=1*1*30 & k=1*1*40 in which the band structure shows Cu2O as half metal for k=1*1*30 & semiconductor for k=1*1*40. I have used the respective k-point sampling for given structure with ATK-DFT , SGGA-RPBE , Cu-DZDP , O-DZP. Why is this being so??? What is the solution for this problem???
             Waiting for reply.................
                                     Thnks............................

38

General Questions and Answers / Re: K-poit selection

« on: September 29, 2016, 07:44 »

While calculating band gap from band structure & DOS taking k=1*1*30 & k=1*1*40, the result is different (half metal/semiconductor) for same structure. What is the reason behind it? Please make me confusion free.......
                                 thanks in Advance...........................

39

General Questions and Answers / K-poit selection

« on: September 28, 2016, 14:09 »

 I Want to optimize Cu2O transition metal oxide semiconductor nanowire using ATK_VNL (SGGA RPBE).
I feel some what trouble in k point sampling because while ploting the graph of Total energy vs k-points along the growth of wire (z-axis),
the minimum energy curve shows different stable values of k-poits for different structures k=1*1*10 , 1*1*20 ,1*1*30 , 1*1*40  , 1*1*50.........
So, how the k point selection is done? & which value of k-point must be suitable for the optimization as well as whole calculation process for Cu2O nanowire? What is the differece on choosins lesser & higher values of K-poit selection? Please clearify this..................
                          Thanks in Advance...................................

40

General Questions and Answers / Cu2O Nanowire

« on: September 27, 2016, 08:10 »

I am calculating the bandstructure of Cu2O transition metaloxide srmiconductor using ATK_VNL (SGGA RPBE).
Whether this method gives good result or not?
If not, which method is preferable for best estimation.
Waiting for reply.....
                  Thanks in Advance....................