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Messages - Kim_W

Pages: [1] 2 3 4
1
General Questions and Answers / Re: Curie temperature
« on: December 3, 2023, 15:39 »
When I calculate the case according to the tutorial, the following error occurs, how to solve it? Thank u!
Initialising system variables
Creating system
Reading in unit cell data from disk...done!
Processing unit cell data...
Processing data for 27 atoms...done!
Processing data from 4280 interactions...done!
Verifying exchange interactions...Fatal error: Aborting program. See log file for details.

Vampire log output:
03-12-2023 [22:12:41] Logfile opened
03-12-2023 [22:12:41] Executable : C:\Program Files\QuantumATK\QuantumATK-V-2023.09\external_tools\vampire\vampire.exe
03-12-2023 [22:12:41] Host name  : DESKTOP-OTELUT8:
03-12-2023 [22:12:41] Directory  : E:\WQQ
03-12-2023 [22:12:41] Process ID : 15676
03-12-2023 [22:12:41] Version    : 6.0.0
03-12-2023 [22:12:41] Githash    : GHASH
03-12-2023 [22:12:41] Opening main input file "input".
03-12-2023 [22:12:41] Parsing system parameters from main input file.
03-12-2023 [22:12:41] Opening material file "input.mat".
03-12-2023 [22:12:41] Parsing material file for parameters.
03-12-2023 [22:12:41] Reading in unit cell data from disk...
03-12-2023 [22:12:41] Reading data completed. Processing unit cell data...
03-12-2023 [22:12:41]    Processing data for 27 unit cell atoms...
03-12-2023 [22:12:41]    Processing unit cell atoms completed
03-12-2023 [22:12:41]    Processing data from 4280 interactions...
03-12-2023 [22:12:41]    Processing unit cell interactions completed
03-12-2023 [22:12:41]    Verifying unit cell exchange interactions...
03-12-2023 [22:12:41] Error! Exchange interaction list in unit cell file input.ucf contains the following assymetric interactions:

2
General Questions and Answers / Re: Curie temperature
« on: November 21, 2023, 07:15 »
Can the 2022 version do this calculation? Plotting a curve curve magnetic moment versus temperature.

3
General Questions and Answers / Re: Can we use ATK to calculate impact ionization scattering rate of CNT
« on: September 13, 2023, 11:25 »
Can the impact ionization coefficient be calculated for the 2022 version? Is there a script to refer to?

4
General Questions and Answers / Re: polarons
« on: August 10, 2023, 08:42 »
Thank you very much for your answer. May I ask how to achieve the hopping of electrons, or the setting of Ce3+ ion or Ce4+ ion?

5
General Questions and Answers / polarons
« on: August 4, 2023, 05:00 »
Can ATK calculate polarons? Such as Polarons assist oxygen vacancy migration [DOI: 10.1021/acs.chemmater.6b01548. Chem. Mater. 2016, 28, 5652−5658]. Thank you very much!
 

6
General Questions and Answers / Re: Charge Density Difference
« on: March 31, 2023, 05:19 »
A new problem has arisen. How to keep three objects with same grid points?

7
General Questions and Answers / Re: Charge Density Difference
« on: March 30, 2023, 08:37 »
Errors are still being reported. :'( :'(

8
General Questions and Answers / Re: Charge Density Difference
« on: March 23, 2023, 04:35 »
There should be some problems with my script, please help me to modify it, thank you.

9
General Questions and Answers / Re: Charge Density Difference
« on: March 8, 2023, 08:04 »
I have an error while running.
 
Traceback (most recent call last):
  File "charge_difference_density.py", line 5, in <module>
    charge_difference_density = density_full - density_Graphene - density_MoSe2
TypeError: unsupported operand type(s) for -: 'list' and 'list'

10
General Questions and Answers / Re: Charge Density Difference
« on: December 8, 2022, 09:44 »
How can we obtain a charge density difference (CDD) of the system in ATK? Not EDD.

11
General Questions and Answers / Re: Charge Density Difference
« on: December 7, 2022, 04:58 »
As far as I know, ATK cannot calculate the charge density difference between two individuals, only the EDD

12
General Questions and Answers / Re: How to calculate current density as a function of bias voltage
« on: May 23, 2019, 16:05 »
Dear all,
    1.  How to calculate current density as a function of bias voltage more easily? [PHYS. REV. APPLIED 10, 014026 (2018)]
   2.  How to calculate the transmission as a function of energy for the given photon? [Nano Letters 2018 18 (11), 7275-7281 ]

Thank you very much for your help.

13
General Questions and Answers / Re: How to get SCF configuration files by using the IVCharacteristics study object?
« on: October 28, 2018, 10:09 »
Can anyone help me with this? Thank you very much!

14
General Questions and Answers / Re: How to get SCF configuration files by using the IVCharacteristics study object?
« on: October 23, 2018, 04:31 »
I calculated a FET with gate_source_voltages=numpy.linspace(-1, 0.5, 31)*Volt, drain_source_voltages=0.5*Volt. When I finished my caculations, I want to get the PLDOS results and corresponding spectral current at gate =[-0.6, -0.2, 0.2]*Volt. I used the addAnalysis method and I can read PLDOS results from IV-Characteristics Analyzer, but I can not export txt data of PLDOS. In addition, the spectral current information is also missing. I know that we can get the spectral current picture in the left plate when we calculate the PLDOS . So I decide to calculate PLDOS by using adjust configuration method, but it is  very time consuming and the results often unconvergence. So I want to get the SCF configuration files when I calculate IV with  the IVCharacteristics Study object. Or is there a better way? Thank you!

15
General Questions and Answers / Re: How to get SCF configuration files by using the IVCharacteristics study object?
« on: October 22, 2018, 11:01 »
I mean that when I finished the IVCharacteristics study object with different gate source voltages and drain source voltages. How to get the SCF configuration files like below setting? In addition, I find that I cannot export the data (.txt) of PLDOS when I use the addAnalysis method.

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