Topics

1

General Questions and Answers / Regarding adding remote machine

« on: February 1, 2021, 17:57 »

Hi,
I want to use  cluster to running the job vis remote SLURM but i do not know what to fill in the following to section
ATK executable path and mpiexec executable in the attached pic

The page which describes it seems outdated (http://docs.quantumatk.com/tutorials/job_manager_remote/job_manager_remote.html)

Can anyonr please help regarding this

2

General Questions and Answers / Regarding Bonding

« on: November 3, 2020, 18:48 »

Hi,
I  run DFT-optimization between a molecule and graphene crystal. In the attached figure, After optimization, Oxygen (red ball) of molecule form a bond with Pt (purple ball) atom on graphene but oxygen already has two other bonds. How this can be possible for oxygen to form three bonds as oxygen have valency 2. Does that stick signifying a covalent bond or not??

3

General Questions and Answers / Mulliken Poppulation

« on: September 12, 2020, 10:22 »

How can I calcuate mulliken overlap poppulation of a strucutre containing molecule and a crystal

4

General Questions and Answers / Regarding Mobility

« on: August 17, 2020, 20:09 »

I have calculated mobility of graphene as described in the example then i do a structural modification by adding an elements. the outcome is its electron mobility decease but its hole mobility is increases. Is this normal?

5

General Questions and Answers / Semi-emprical methods

« on: July 2, 2020, 00:34 »

I have done all my calculations of my project using Slater Koster with DFTB sets. But one of my structure contains a sulphur atom for which there is no basis set. can anyone help me regarding this? if extended huckel use it shows dynamical matrix as unacceptable as shown in the picture. Plz need urgent help!

6

General Questions and Answers / Mobility calculation on graphene

« on: June 22, 2020, 23:55 »

Hi! I calculating doped graphene mobility using the tutorial in the website using dell precision 5720 of 1 tb RAM but it still takes 14 days to compute the result. is there any faster way to do so?

7

General Questions and Answers / mobility of graphene

« on: May 4, 2020, 19:09 »

I try simulate mobility of graphene using the quantum atk tutorials but  after sometime it showing finished even  the  calculation is not finished. Even i try to increase maximum iteration number but still same result. need help! I am attaching the log file with it.

8

General Questions and Answers / bandstrucutre of graphene

« on: April 1, 2020, 18:34 »

when we take bandstructure of the graphene sheet from the database ( with hexagonal unit cell) it shows the proper conical band structure at k point but when we design graphene nanoribbon ( cubic unit cell) from nanoribbon plugin it doesn't give the same curve. is there any way to get proper conical curves as shown by graphene sheet .

9

General Questions and Answers / BSSE error

« on: March 31, 2020, 02:51 »

When calculate adsorption energy using DFT LCAO, there is BSSE error, is that also present DFT-PW ?  and how to remove that in DFT LCAO?

10

General Questions and Answers / Band Structure and Density of States

« on: March 19, 2020, 20:49 »

I made a structure of doped graphene and obtained its bandstructure and DOS. bandstructure is showing a bandgap of 0.45eV whereas at the same energy level the DOS chart showing some states instead of being value zero. I have all attached all the pictures. Can anybody tell me the reason?

11

General Questions and Answers / Error during runing

« on: March 13, 2020, 01:02 »

Hi during the execution  it shows the following error. Plz Help
Traceback (most recent call last):
  File "zipdir\NL\GUI\Menus\SendToMenu.py", line 233, in showWindow
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1011, in jobManager
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1026, in jobManagerReference
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1043, in singletonTool
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 271, in __init__
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 421, in loadSettings
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 390, in settings
  File "zipdir\NL\IO\NLSaveUtilities.py", line 902, in nlread
  File "zipdir\NL\IO\HDF5.py", line 531, in readHDF5
  File "zipdir\NL\IO\HDF5.py", line 409, in __init__
  File "zipdir\NL\IO\HDF5.py", line 163, in __init__
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\files.py", line 269, in __init__
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\files.py", line 99, in make_fid
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py\h5f.pyx", line 79, in h5py.h5f.open
OSError: Unable to open file (file signature not found)

12

General Questions and Answers / Longitudinal and Transverse effective mass of graphene

« on: March 11, 2020, 20:46 »

how can we calculate Longitudinal and Transverse effective mass of graphene. Can anyone help

13

General Questions and Answers / calculation electron affinity of graphene

« on: March 11, 2020, 19:28 »

Hi! I want to calculate electron affinity of  analyte adsorbed graphene monolayer . Can anyone tell me what is accurate way to do so.
thnks