Topics

106

General Questions and Answers / Perfect staircase DOS for 2-D

« on: September 9, 2014, 19:41 »

How to get a perfect theoretical staircase like DOS for a 2-D material like graphene for example? For nAxnBx1 what shoul be the ideal value for an unit cell of graphene?

107

General Questions and Answers / Quantum Capacitance

« on: June 20, 2014, 12:16 »

Is it possible to compute quantum capacitance of MoS2 sheet in ATK?

108

General Questions and Answers / std::bad_alloc

« on: April 10, 2014, 14:19 »

I am getting the following error after DFT calculation finishes

Calculating Complex Bands  : terminate called after throwing an instance of 'std::bad_alloc'
  what():  std::bad_alloc
terminate called after throwing an instance of 'std::bad_alloc'
  what():  std::bad_alloc
terminate called after throwing an instance of 'std::bad_alloc'
  what():  std::bad_alloc
terminate called after throwing an instance of 'std::bad_alloc'
  what():  std::bad_alloc
rank 0 in job 2  localhost.localdomain_44046   caused collective abort of all ranks
  exit status of rank 0: killed by signal 9

A case of insufficient memory I think. Though the Estimate Memory Usage shows 1016 Mbyte required, while I have 8 GB of memory.

How much memory I should typically have to run ATK for medium supercells (in this case 5nm dia CNT 1x1x16 DFT-LDA, calculating complex BS 601 points, -2 to +2 eV).

I need these specs. as I am looking to procure a new server for my research group, and don't want to end up having insufficient hardware.  

109

Installation and License Questions / libGL error

« on: April 8, 2014, 11:07 »

I have installed ATK on a 32 bit RHEL 6.4 system 8GB memory, processor: 2xIntel Xeon W3505@2.40GHz.

I am getting the following error and when I am opening ATK builder it is crashing

libGL error: failed to load driver: nouveau
libGL error: Try again with LIBGL_DEBUG=verbose for more details.

Kindly give a solution

110

General Questions and Answers / Deformation Potentials for phonons

« on: January 19, 2014, 07:19 »

Is it possible to find deformation potentials or electron-phonon interaction hamiltonians from ATK? If yes, how to do it?

111

General Questions and Answers / MPI settings

« on: December 13, 2013, 07:03 »

Dear Sir,

I am submitting a job on parallel on a single machine having 4 processors (6 cores each).

Can I increase the threading further (safely) to maximize memory usage.

Attached is a screenshot of the PIDs running.

112

General Questions and Answers / Fitting TB paremeters within ATK

« on: December 4, 2013, 14:42 »

Is it possible to fit tight-binding parameters to DFT within ATK itself? Presently we can do it but have to employ this outside ATK framework using other algorithms or tools such as OPENMX.

113

Future Releases / DFT-D2

« on: November 16, 2013, 13:56 »

Dear Developers,

Could you kindly include the DFT-D2 option in the GUI of the upcoming version. That would be useful, rather than having to run script everytime. Also it would be great if optimization could be supported in DFT-D2.

114

General Questions and Answers / Transmission Eigenstates and Pathway

« on: November 16, 2013, 13:53 »

Dear Sir,

Could you describe how exactly ATK calculates the transmission eigenstates and what significance does the phase of these states have on overall transmittance of the system?

Also in transmission pathway, there's this option of plotting path arrows color coded according to "angle", but for the same transmission direction different arrows have different colors. Does it relate to magnitude ?

115

General Questions and Answers / Colorbar in Iso-surface plot

« on: November 12, 2013, 09:56 »

I was looking to extract some eigenvalues isosurface plot, however when I extract the image file, i do not get the colorbar. How to get it in the image file.

116

General Questions and Answers / graphics issue in Linux

« on: November 11, 2013, 07:49 »

Dear Sir,

We are using ATK 13.8 in RedHat Linux 64-bit. With the new version we are having a peculiar problem with graphics in the 3D viewer. All the atoms etc. become dark shadows in the new 3D viewer. is it some bug? Screenshot attached.

117

General Questions and Answers / MoS2 phonon with ATK classical?

« on: November 6, 2013, 06:38 »

I was trying to some calculation on MoS2 phonon dispersion using ATK classical. However it seems ATK Classical has no parameters for Mo, S. See screenshot. Could you kindly add Mo, S etc. for ATK Classical?

118

General Questions and Answers / Phonon for Supercell

« on: October 19, 2013, 13:28 »

Is it possible to simulate the phonon dispersion/ phonon DOS of a small supercell say 10-12 atoms without the calculator internally repeating the structure in all the directions? I just want the phonon spectra / phonon DOS for the supercell with DFT and at the same time and want to save simulation time and resources.
We have multi-core Intel server running RHEL 6.3, for a long time we have been running ATK on these for years and usually most simulations seem to converge very well. But the problem seems with phonon spectra/ phonon DOS using DFT, where the simulation seems to go on for 2-3 days and still doesn't converge.
Could you give any solution for this? 

119

General Questions and Answers / Atoms too close

« on: September 24, 2013, 11:47 »

Dear Sir,

I was trying to make mos2 sheets with line defects as in http://arxiv.org/abs/1304.3701 .

I am getting the following error... (screenshot attached)

How to solve this I cannot optimize the structure.

120

General Questions and Answers / Phonojn dispersion taking too long

« on: September 24, 2013, 07:19 »

Dear Sir,

I was looking to obtain phonon dispersion and phonon DOS of WS2 monolayer using ATK 13.8.b1 using DFT LDA (16x16x1 kpoints) as in PHYSICAL REVIEW B 84, 155413 (2011).

The calculation progresses okay initially then just does not seem to progress at all , last 24-hours it has been struck on the following step (screenshot attached), is anything wrong?