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Topics - marmotte

Pages: [1] 2 3
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 / 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

3
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,

4
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

5
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

6
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

7
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

8
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

9
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

10
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,
 

11
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

12
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

13
General Questions and Answers / Phonon in the new version
« on: August 27, 2013, 14:19 »
Dear ATK team,

since I have installed the new version. I'm trying to test it and compare it with other tools. The new module about the phonon seems to be very slowing down. For a simple Silicon, see the output. It seems that the new ATK is considering a supercell (repetitive unit) automatically. could you please check again from your side.

+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
# ------------------------------------------------------------ #
# This time-limited preview version will expire on 2013-10-01. #
# ------------------------------------------------------------ #
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 13.8.b1 [Build a1c2415]                                    |
|                                                                              |
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Bulk Bravais lattice                                     |
+----------------------------------------------------------+
Type:
FaceCenteredCubic

Lattice constants:
a =     5.430600 Ang
b =     5.430600 Ang
c =     5.430600 Ang

Lattice angles:
alpha =    90.000000 deg
beta  =    90.000000 deg
gamma =    90.000000 deg

Primitive vectors:
u_1 =      0.000000      2.715300      2.715300 Ang
u_2 =      2.715300      0.000000      2.715300 Ang
u_3 =      2.715300      2.715300      0.000000 Ang

+----------------------------------------------------------+
| Bulk: Cartesian (Angstrom) / fractional                  |
+----------------------------------------------------------+
2
Bulk
Si    0.000000e+00  0.000000e+00  0.000000e+00    0.00000  0.00000  0.00000
Si    1.357650e+00  1.357650e+00  1.357650e+00    0.25000  0.25000  0.25000
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Started Tue Aug 27 14:51:54 2013]                          |
|                                                                              |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

+------------------------------------------------------------------------------+
| Checkpoint Handler                                                           |
| Filename : /tmp/checkpoint56593951.nc                                        |
| Interval : 0.5 h                                                             |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                       DM        DD                     |
+------------------------------------------------------------------------------+
|   0  Si   [  0.000 ,  0.000 ,  0.000 ]    4.00006   0.00006                  |
|   1  Si   [  1.358 ,  1.358 ,  1.358 ]    3.99994  -0.00006                  |
+------------------------------------------------------------------------------+
|   0 E =  -2.1635 dE =  1.000000e+00 dH =  4.795576e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                       DM        DD                     |
+------------------------------------------------------------------------------+
|   0  Si   [  0.000 ,  0.000 ,  0.000 ]    4.00004   0.00004                  |
|   1  Si   [  1.358 ,  1.358 ,  1.358 ]    3.99996  -0.00004                  |
+------------------------------------------------------------------------------+
|   1 E = -1.88072 dE =  2.827811e-01 dH =  4.287798e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                       DM        DD                     |
+------------------------------------------------------------------------------+
|   0  Si   [  0.000 ,  0.000 ,  0.000 ]    3.99993  -0.00007                  |
|   1  Si   [  1.358 ,  1.358 ,  1.358 ]    4.00007   0.00007                  |
+------------------------------------------------------------------------------+
|   2 E = -1.89473 dE =  1.401719e-02 dH =  8.079464e-04                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                       DM        DD                     |
+------------------------------------------------------------------------------+
|   0  Si   [  0.000 ,  0.000 ,  0.000 ]    4.00017   0.00017                  |
|   1  Si   [  1.358 ,  1.358 ,  1.358 ]    3.99983  -0.00017                  |
+------------------------------------------------------------------------------+
|   3 E = -1.88415 dE =  1.058724e-02 dH =  1.527243e-03                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                       DM        DD                     |
+------------------------------------------------------------------------------+
|   0  Si   [  0.000 ,  0.000 ,  0.000 ]    4.00009   0.00009                  |
|   1  Si   [  1.358 ,  1.358 ,  1.358 ]    3.99991  -0.00009                  |
+------------------------------------------------------------------------------+
|   4 E = -1.88431 dE =  1.666973e-04 dH =  7.235547e-05                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

+------------------------------------------------------------------------------+
| Density Matrix Report                       DM        DD                     |
+------------------------------------------------------------------------------+
|   0  Si   [  0.000 ,  0.000 ,  0.000 ]    3.99999  -0.00001                  |
|   1  Si   [  1.358 ,  1.358 ,  1.358 ]    4.00001   0.00001                  |
+------------------------------------------------------------------------------+
|   5 E = -1.88433 dE =  1.858881e-05 dH =  3.727075e-05                       |
+------------------------------------------------------------------------------+
| Calculation Converged in 5 steps                                             |
|                                                                              |
| Fermi Level  = -2.228177 eV                                                  |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Finished Tue Aug 27 14:52:02 2013]                         |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Phonon: Automatically detected repetitions = [7 7 7]                         |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Started Tue Aug 27 14:52:54 2013]                          |
|                                                                              |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Nonlocal Part  : ==================================================

                            |--------------------------------------------------|
Calculating Kinetic Matrix : ==================================================

+------------------------------------------------------------------------------+
| Checkpoint Handler                                                           |
| Filename : /tmp/checkpoint56593951.nc                                        |
| Interval : 0.5 h                                                             |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

14
General Questions and Answers / Grimme's DFT-D2 semi-empirical model for van der Waals interactions
« on: August 27, 2013, 10:28 »
Dear ATK team,

Many thanks for the new version 13.8.b1. It is really and excellent version. :D

I need to know how to setup calculations with D2-DFT ? Could you please help on how to set-up these calculations ?

Thank you

15
General Questions and Answers / about the passivation-shortcuts
« on: July 30, 2013, 12:27 »
Dear QWise developper,

I'm interested in the method of passivation iii-v nanowire, as described before the forum, for example for an InAs nanowire.

    * Build the InAs wire you want passivated. (OK)
    * Select all In atoms add the tag "In" for these atoms (shortcut needed)
    * Select all As atoms add the tag "As" for these atoms (shortcut needed)
    * Select all atoms and change the element to Si (OK)
    * Select all atoms with tag "In" and press change element to In (how to do it ?, could you please more details, or give printscreen shot of that)
    * Select all atoms with tag "As" and press change element to As (how to do it ?, could you please more details, or give printscreen shot of that)

Thank you

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