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Topics - Roc

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General Questions and Answers / how to keep crystal symmetry
« on: August 28, 2018, 03:28 »
Dear Sir,

Is it possible to keep the crystal symmetry (space group) when optimizing the cell (VNL 2017.2) ?   If so, how to edit the script? Thank you very much. 

Dear Sir,
I want to calculate the band of a new surface model (One-probe surface obtained by VNl 2017.2) which includes central scattering and a semi-infinite electrode.  However, there is no the band analysis choice.  How to solve it?

Thank you so much.

General Questions and Answers / Hubbar U and DFT-1/2 and vDW
« on: August 27, 2018, 04:12 »
Dear Sir,

It seems that I can not use the three parameters at the same time,i.e.,  Hubbard U,  DFT-1/2, and vDW.    What's the matter?  How to solve it?   Thank you so much!

General Questions and Answers / DFT+U and vDW
« on: August 25, 2018, 06:17 »
Dear Sir,

I want to use  the Hubbard U and DFT-D2  to do a test. However, I can not use the two parameters at the same time (VNL version 2017.2).   What is the matter?    How to solve it? 

Thank you so much.

General Questions and Answers / fatband
« on: August 25, 2018, 06:12 »
Dear Sir,
I want to plot the fatband by another software (such as ORIGIN).  However, VNL (version 2017.2 ) exports some  unfriendly  fatband data, which seems  unable to be used directly to plot  by ORIGIN.   Do you have some good suggestions to deal with the data and plot it easily by ORIGIN?

Thank you very much.

Dear Sir,

When I follow the work (PHYSICAL REVIEW B95 , 024505 (2017), for the x3 structure(Fig. 1b),  I can not find the right Brillouin Zone rout  by VNL,  and not  calculate its band structures(Fig. 2b).  The attachment is my unit cell structure of x3.   I want to know whether  there is  a problem for my structure or bug in the VNL ?

Thank you very much.

General Questions and Answers / mobility
« on: February 4, 2018, 01:33 »
Dear Sir,

Have you checked the information in the example of mobility ( For example, is there any information lost in 3A and 3B sections? It is difficult to follow the work, and I have got some different results.

Thank your.


General Questions and Answers / Bug of version 2017.0?
« on: July 30, 2017, 15:08 »
Dear Sir,

Have you found any bugs for the latest version 2017.0 ?   When we do the examples about mobility, we obtain some differnt results from the example( .  For instance, 1. the EPC is strange, like the following which are obtained by Full and Iso methods, respectively,;  2. Importantly, we obtain the mobilty 4.61e+05 cm^2/(V*s)  by  (k,q)-dependent method,  and 2.34e+05 cm^2/(V*s) by E-dependent method.    So, 1. are there a bug for the new version 2017.0; 2. It seems that there are somes errors in the mobility examples; 3. maybe there are some wrong parameters in our scripts.    Thank you very much.

General Questions and Answers / CurrentDensity
« on: July 26, 2017, 17:23 »
Dear Sir,

Are there any examples about currentdensity?  There are no any export when I calculate the currentdensity,  like this ,

CurrentDensity Report - No additional information

General Questions and Answers / scattering rata
« on: July 26, 2017, 06:52 »
Dear Sir,
       For 2017.0 version,  could you give me a new script to obtain the scattering rata as a function of E/K?  And how to obtain the 2D scattering rata as a function of Kx and Ky?  How to export these datas,  to plot a picture by using  orgin. Thanks.   


General Questions and Answers / How to answer the comment
« on: April 13, 2016, 07:21 »
Dear all,
      I give the DOSs of the central sample under a biase. A reviewer asks the question:  I don't know how to define here's DOS and calculate it because the two-probe system lies in a nonequilibrium state under a finite bias, making the chemical potential deferent on the different positions of the central sample from the L to R electrode. The authors should also explain it.
How to answer the question? Thanks.

Dear Sir,
    How to calculate the surace energy of TiO2 with different facets, e.g. (001),(010), and (101). Thanks.

Dear everyone,
      There is  a Reviewer Comment  for such a Au-cluster-Au two-probe system, as follows,
What is  contact range of the van der Waals interaction for the cluster deposited on gold surface, and  binding energy for the Au-cluster-Au two-probe system?


General Questions and Answers / Au tip electrodes
« on: November 25, 2015, 11:14 »
Dear everyone,  who have the tutorial about how to build the Au tip electrodes,   like the following model,

I can not find that.  Thanks a billion. 

Dear Sir,
     I want to know the method of calculating the phonon band, DOS, and phonon transmission spectrum for ATK-DFT and ATK-Classical calculators,  Direct method(namely  frozen-phonon), or DFPT method?   Thank u.


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