Messages

1

General Questions and Answers / Spin orbit coupling for selected species

« on: September 4, 2018, 06:12 »

Dear All,

Is it possible to apply spin orbit coupling to only selected species in a system? Thanks!

2

General Questions and Answers / Re: Geometry optimization under electric field

« on: March 7, 2018, 14:06 »

Thank you very much for the tutorial! Can this method as described in the tutorial be applied to (1) bulk systems, and (2) device configuration?

3

General Questions and Answers / Geometry optimization under electric field

« on: February 23, 2018, 05:26 »

Hi All,

Is there a way in ATK to perform geometry optimization under a specified electric field?

Thanks,
Jingyang

4

General Questions and Answers / Use ATK pseudopotentials in SIESTA

« on: October 21, 2017, 23:59 »

Dear All,

I'm interested in testing ATK pseudopotentials in SIESTA. Is there a way to find the pseudopotentials? And are they compatible with SIESTA?

Thanks!

5

General Questions and Answers / Re: Description of single particle level of defect by MGGA

« on: September 15, 2017, 06:00 »

Thank you Jess! I guess the situation is similar with the DFT-1/2 method?

6

General Questions and Answers / NEB with device configuration possible?

« on: September 12, 2017, 21:32 »

Hi All,

Just wondering if nudged elastic band (NEB) calculation with device configuration is possible? (e.g. atom diffusion across the interface of a heterojunction)

Thanks!

7

General Questions and Answers / Description of single particle level of defect by MGGA

« on: September 12, 2017, 20:25 »

Hi All,

We know that MGGA functional is designed to give correct band structures. My question is, if the system contains a defect (may be charged or not), does MGGA give the correct single particle level for the defect (i.e. energy level of the defect band in the band structure)?

Thanks!

8

General Questions and Answers / Re: Restart a device calculation

« on: August 9, 2017, 19:49 »

Thank you so much Jess! This solves my problem.

9

General Questions and Answers / Re: Restart a device calculation

« on: August 9, 2017, 05:06 »

Forget to add that I use ATK 2017.0.

10

General Questions and Answers / Restart a device calculation

« on: August 9, 2017, 05:04 »

Hi All,

I have tried to restart a device calculation from a checkpoint file. "General info" in the toolbox shows that the checkpoint file has 162 steps of SCF iterations stored in it. The script I use to restart the calculation is the following:

configuration = nlread("Ni100-InAs100_InTerm_1e19_dev_rlx2_MGGA_checkpoint.hdf5")[0]
configuration.setCalculator(configuration.calculator(), initial_state=configuration)
configuration.update(force_restart=True)
nlsave("Ni100-InAs100_InTerm_1e19_dev_rlx2_MGGA.hdf5",configuration)

However, running this script gives an error message which reads:

Traceback (most recent call last):
  File "Ni100-InAs100_InTerm_1e19_dev_rlx2_MGGA_2.py", line 4, in <module>
    configuration.setCalculator(configuration.calculator(), initial_state=configuration)
  File "zipdir/NL/CommonConcepts/Configurations/DeviceConfiguration.py", line 1184, in setCalculator
  File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/ExtractState.py", line 147, in extractDeviceState
  File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/ExtractState.py", line 327, in extractStateUtility
  File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/ExtractState.py", line 261, in newCellIndex
NL.ComputerScienceUtilities.Exceptions.NLValueError: The argument configuration_1 is the same object as configuration_2, however, the object does not seem to have an updated calculator.

Could anyone explain why this happens, and help me resolve this issue? Thanks a lot!

11

General Questions and Answers / Re: VBM in charged defect formation energy

« on: November 26, 2016, 04:29 »

Thank you very much for your helpful response!

12

General Questions and Answers / VBM in charged defect formation energy

« on: November 24, 2016, 20:55 »

Hi,

In the tutorial for calculating charged defect formation energy (http://docs.quantumwise.com/tutorials/charged_defects/charged_defects.html), the functional PBEsol is used. However, we know that in general GGA doesn't give correct band gap and band edge positions. So is it okay to use the VBM calculated using PBEsol, or is it necessary to go to MGGA to account for possible errors?

Thanks!