Messages

1

General Questions and Answers / Born effective charges

« on: June 10, 2014, 10:15 »

Dear all,

Should the calculated values fulfill the acoustic sum rule \sum_s Z_{s,ij}^*=0 ?

I'm finding a huge number like 6 ? is it a problem of relaxation or strained structure ? I did calculation from the experimental structure.

Thank you

2

General Questions and Answers / Re: rare earth elements basis set

« on: May 28, 2014, 15:11 »

Dear Anders,
is there any news about rare earth basis set ?
Best regards,

3

General Questions and Answers / Nanowires between two electrodes

« on: May 28, 2014, 13:39 »

Dear all, Actually I need your help on how to build a molecular junction from a nanowire ? I need to put a nanowire between two Au-electrodes, in order to calculate it I-V. Please show me if there is already tutorials on that. Thank you

4

General Questions and Answers / opening CIF file with monoclinic symmetry group

« on: January 28, 2014, 09:50 »

Dear ATK developper,

Can we open cif files with monoclinic symmetry group as :

Lattice type        C
Space group name    C c
Space group number  9


Best regards,

5

General Questions and Answers / Re: formation energy and atomization energy

« on: January 27, 2014, 13:05 »

Thanks Anders !

6

General Questions and Answers / formation energy and atomization energy

« on: December 18, 2013, 09:33 »

Dear ATK,

Could we use the script developed few years ago in : http://quantumwise.com/forum/index.php?topic=22.0#.UrFVqPvlOTA in order to calculate the formation energies for bulk cases or molecules ? Thank you

7

General Questions and Answers / primitice cell and conventionnal cell

« on: December 3, 2013, 12:54 »

Dear ATK team,

From the VNL builder, how I can show the conventional cell  from the primitive cell, used by defaut ?  I need also to show a conventional cell when I plot in 3D or contours the isosurface for spin-density or charge difference density.
Thank you

8

General Questions and Answers / rare earth elements basis set

« on: December 2, 2013, 14:18 »

Dear ATK, could you please help to find the basis set of some rare element atoms such as :Pr, Nd, Sm, Eu ? I will apply +U correction also.

Thank you

9

General Questions and Answers / Optimization of AFM and FM orders

« on: December 2, 2013, 13:26 »

Dear ATK team,
I would like to optimize systems in bulk structure by considering AFM and FM orders and see which order is stable. For that I need to have the total energy of the system and I don't see it in any output.

The second question, can I access to the optimized structures from the VNL ? I mean by that to the configuration and export it to cif or py formats ?
Thank you

10

General Questions and Answers / Charged molecule

« on: November 15, 2013, 11:54 »

Dear all,

I need your advice, I'd like to put charges on a molecule, I mean add a charge on an atom of the molecule.

Thanks

11

General Questions and Answers / Re: Grimme's DFT-D2 semi-empirical model for van der Waals interactions

« on: September 27, 2013, 21:45 »

Dear Anders,

Could you please tell me if the D2-DFT approach will be in the final version 13.8 ? I mean, if we will be able to run the Geometry optimization and also extract the band structure, DOS etc.. .
By the way, could you please update us about the final version 13.8 ?

Thank you

12

General Questions and Answers / relativistic effect

« on: September 26, 2013, 13:03 »

Dear all,

This is a simple question, is it possible to consider relativistic effects from the pseudopotential available in ATK ? I target some materials based on Au, Ag and Cu.

Thank you

13

General Questions and Answers / Bandstructure and Brillouin zone selection

« on: September 11, 2013, 14:08 »

Dear All,

I need your advices. I have a system, it symmetry group is  P-42m (111). I need to have its bandstructure, but during the selection of Bandstructure under VNL, other valid points are proposed such as : R, U, V etc.. could you please tell me how to force VNL to select the appropriate Brillouin zone ?

Best regards,
 

14

General Questions and Answers / colour bar in the version 13.8.b1

« on: September 9, 2013, 10:32 »

Dear ATK developers, I'm trying to have ELF contours for my materials, even the manner has changed compared to version 12.8.2, I can't find the colour bar, very important to compare different ELFs. Could you please tell me where I can find it ?

Thank you

15

General Questions and Answers / suggestion of bibliography on Complex band structure and Spin-dependent Bloch

« on: September 3, 2013, 08:32 »

Dear ATK developers and users,

Could you please suggest me elementary papers on Complex band structure and Spin-dependent Bloch states ?

Thank you