Messages

1

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. 

2

General Questions and Answers / band of new surface model (One-probe surface)

« on: August 27, 2018, 18:33 »

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.

3

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!

4

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.

5

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.

6

General Questions and Answers / bug of Brillouin Zone Viewer and Brillouin Zone rout ?

« on: March 24, 2018, 21:17 »

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.

7

General Questions and Answers / Re: mobility

« on: February 11, 2018, 04:37 »

Dear  Petr Khomyakov,

Could you share all the  scripts of mobility example?  Thank you very much!

Or could you redo or follow this example?

8

General Questions and Answers / Re: mobility

« on: February 8, 2018, 12:27 »

Dear  Petr Khomyakov,

I think, in 3A and 3B,  it should set  analysis from file  including the calculated DM and EPC to calculate mobility.  Could you share your all scripts for this mobilty example.   

Thank you very much.

Roc

9

General Questions and Answers / mobility

« on: February 4, 2018, 01:33 »

Dear Sir,

Have you checked the information in the example of mobility (https://docs.quantumwise.com/tutorials/mobility/mobility.html#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.

Roc

10

General Questions and Answers / Re: Bug of version 2017.0？

« on: August 2, 2017, 12:31 »

Dear Jess,
Here is the fifth script to calculate the final mobility.

11

General Questions and Answers / Re: Bug of version 2017.0？

« on: August 2, 2017, 12:30 »

Dear Jess,

Here are the scripts following the examples of mobility.   Could you have me to evaluate the scripts, which parameters need to be corrected. Thank you.

12

General Questions and Answers / Re: repetitions of dynamical matrix

« on: August 2, 2017, 11:07 »

Thank you, Anders.   
While, could you share a script (or give an example) which models the vibrational model and Electron Phonon Coupling of  graphene by DFT method using 2017.0 version,  like the results FIG. 4 of PHYSICAL REVIEW B 93, 035414 (2016). 

13

General Questions and Answers / Re: The phonon vibration mode of graphene is different in Linux and Windows results？

« on: August 2, 2017, 02:16 »

Dear Sir,

are there any bugs for the Latest 2017.0 Win version?  We also found  some differneces between the Win and Linux results  based on the same input  file, like the followings,

14

General Questions and Answers / Re: repetitions of dynamical matrix

« on: August 2, 2017, 02:10 »

Dear Anders Blom,

From the scripts 771 and 773, I also obtain the different results, like the attachment. It seems that the 771 produces a strange results.  What's the matter?   

15

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(http://docs.quantumwise.com/tutorials/mobility/mobility.html.) .  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.