Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Topics - Roc2019

Pages: [1] 2
1
Plugin Development / ATK to calculate superconducting Tc and device
« on: March 13, 2024, 02:37 »
Dear Developers,

Does ATK have a plan to add some function to calculate the superconducting Tc and devices (e.g., superconducting diode or Josephson junction) in the future?

Some references and codes could be helpful, i.e.,

PHYSICAL REVIEW B 95, 054506 (2017)  https://doi.org/10.1103/PhysRevB.95.054506
SCTK code:  https://github.com/mitsuaki1987/sctk/tree/develop

Thanks.

Roc

2
General Questions and Answers / Effective band structure calculation
« on: October 7, 2023, 14:57 »
Dear Developers,

Is there any newest tutorial about the Effective band structure calculation that is compatible with the newest version such as QuantumATK 2023.09 version? 

Thanks so much.

3
General Questions and Answers / Windows 11
« on: June 2, 2023, 11:32 »
Dear Developers,

It seems that  it is still unavailable to run the latest ATK-2022.12-sp1 on the PC with the Windows 11 system, righlt? 

Thanks so much.

Roc

4
General Questions and Answers / Population size of Crystal Structure Prediction Scripter
« on: February 9, 2023, 01:22 »
Dear Sir,
It is aviliable  to run 5 work (DFT or NEGF) simultaneously according to my license. 
However, when I did a test about the Crystal Structure Prediction Scripter such as the example of (TiO2)2,  it will print error due to license number if the parameters Population size and Number of elites are larger than 5.
In addition, if these two parameters are set to 5 or smaller, it cannot get the convergened result even when the Number of generations is set to 100000.

So, how to solve this problem?

Thank you.

Roc

5
General Questions and Answers / QE GUI in 2022.03 version
« on: April 4, 2022, 09:44 »
Dear Sir,

It seems that the latest version (2022.03) can not read the results of Quantum Espresso (such as obtained by 6.6 version), namely show the configuration in the scf.out file obtained by QE, which works well for the ATK 2020.9 version.

I am not sure whether I lost something for the latest ATK to read the results of QE.  It could be better to update the tutorial of "QuantumATK as GUI for Quantum ESPRESSO"

Thanks.

Roc

HTU

6
General Questions and Answers / xsf or axsf format file
« on: September 12, 2021, 05:47 »
Dear Developers,

Is it possible to read the xsf and axsf format files ( which is produced by QE code and can be read by Xcrysden code ) by QATK?   If not, is there a plan to add this feature?

Thanks.

Roc

7
General Questions and Answers / Bravais lattice changed from Hexagonal to BaseCenteredMonoclinic after relax
« on: August 6, 2021, 03:08 »
Dear Sir,

I found that the problem has always been there.  The Bravais lattice is changed from Hexagonal to  BaseCenteredMonoclinic after a relax in SpaceGroupConstraint.   Please see the input and output files.

So，how to relax a structure constraining its Space Group and Bravais lattice type synchronously.
Thanks.

Best regards,

Roc


8
General Questions and Answers / topological numbers
« on: May 20, 2021, 04:18 »
Dear Sir,

How to obtain the topological numbers of a bulk or surface by the ATK 2020.9-sp1 version?

Thank you so much.

Roc

9
General Questions and Answers / 3D elastic properties
« on: October 28, 2020, 12:13 »
Dear Sir,

How to obtain the 3D elestic properties (including the the Young's  modulus, linear compressibility, shear modulus, and Poisson's ratio) by ATK,  such as the following picture.

Thanks.

 

10
General Questions and Answers / superconducting
« on: September 30, 2020, 10:02 »
Dear Sir,

In the next version or future version, does ATK have a plan to add a functional to study the superconducting properties (such as superconducting gap, etc) using anisotropic Eliashberg theory like the EPW code?

Thanks.

11
General Questions and Answers / IV Characteristic
« on: September 14, 2020, 04:19 »
Dear Sir,
How to get the spin-resolved current-bias-gate voltages curves or data by the IV Characteristic ananlysis for a spin-polarized transport calculation? 

Thank you so much. 

12
General Questions and Answers / optical spectrum
« on: July 31, 2020, 16:30 »
Dear Sir,

I performed a spin calculation for the optical spectrum. But it seems that the VNL only shows the sum results.  So, how to obtain the spin up and down results sucs as the "absorption" and "opticalConductivity". 

Thanks

13
General Questions and Answers / projection of phonon band
« on: July 10, 2020, 11:29 »
Dear Sir,

Is it possible to obtain the projection of phonon band on each atom?  Thank  you for sharing your script. 


14
General Questions and Answers / mobility_error
« on: July 8, 2020, 04:31 »
Dear Sir,

I can follow the mobility examples of graphene and get the same result.  But, as I did a test to calculate the mobility of graphene by the method of spin + U,  the following error is printed.  So,  what's the matter?   Thank you.  The attachment is the input file of the spin + U calculation.
...........
..........
ElectronPhononCoupling: Done with 80 % of the calculations. ETC 1:12:25
ElectronPhononCoupling: Done with 90 % of the calculations. ETC 0:36:10
Traceback (most recent call last):
  File "input.py", line 276, in <module>
    use_kpoint_symmetry=True
  File "zipdir/NL/ComputerScienceUtilities/Functions.py", line 520, in method_wrapper
  File "zipdir/NL/Analysis/ElectronPhononCoupling.py", line 428, in __init__
  File "zipdir/NL/Analysis/ElectronPhononCoupling.py", line 1978, in calculateElectronPhononCoupling
  File "zipdir/NL/Analysis/ElectronPhononCoupling.py", line 2718, in _performElectroPhononCouplingCalculation
  File "zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 494, in sumAcrossProcesses
  File "zipdir/NL/ComputerScienceUtilities/ParallelTools/ParallelTools.py", line 528, in _sumNumpyArrayAcrossProcesses
  File "Comm.pyx", line 545, in mpi4py.MPI.Comm.Allreduce (src/mpi4py.MPI.c:68568)
mpi4py.MPI.Exception: Invalid count, error stack:
MPI_Allreduce(1562): MPI_Allreduce(sbuf=0x2ad1e5f60010, rbuf=0x2add2cb18010, count=-1292891296, dtype=0x4c001041, MPI_SUM, MPI_COMM_WORLD) failed
MPI_Allreduce(1500): Negative count, value is -1292891296

15
General Questions and Answers / print data of fatband
« on: June 27, 2020, 15:38 »
Dear Sir,

I want to get the data of fatband such as projected on each atom or orbital, and plot it in the Origin.    As I save the picture to a txt file, it does not conclue the weight data.   So, how to get these weight data? 

Thank you. 

Pages: [1] 2