Messages

16

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.

17

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. 

18

General Questions and Answers / Re: optical spectrum

« on: August 9, 2020, 10:56 »

Thank you Dr. Gunst   

19

General Questions and Answers / Re: optical spectrum

« on: August 6, 2020, 10:44 »

Dear Sir,

As printing the absorption and optical conductivity,  their units are  eV*s/hbar/m,  eV*F/hbar/m, respectivly.   They are different from the data and unit of the GUI.   So,  how to print the same data to the GUI,  or  how to change the printed data?

Thank you

20

General Questions and Answers / Re: projection of phonon band

« on: August 5, 2020, 11:52 »

Thank you Dr. Markussen.   Better script.

21

General Questions and Answers / Re: optical spectrum

« on: August 4, 2020, 12:00 »

Thank you Dr. Gunst

22

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

23

General Questions and Answers / Re: Mobility calculation on graphene

« on: July 13, 2020, 11:27 »

Thank you Dr. Gunst. 

However, I can not understand what you mean "For now I think the best option is to artificially set the number of q-points to 2 if the tetrahedron method is needed or use the gaussian method for 2D systems".  How to set this parameter and change the input file? 

Thanks again.

24

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. 

25

General Questions and Answers / Re: mobility_error

« on: July 10, 2020, 04:20 »

Thank you Dr. Markussen .

But,  how to obtain the mobility for spin up  and spin down states, respectively?

Thanks again.

26

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

27

General Questions and Answers / Re: print data of fatband

« on: July 4, 2020, 10:43 »

Thank you Dr. Markussen

28

General Questions and Answers / Re: Mobility calculation on graphene

« on: June 28, 2020, 05:41 »

Dear Dr. Gunst,

As I follow the new mobility example by 2019.12.sp1, I get the same mobility result.  But,  it prints the error infomation as analyzing the EPC.  So, what's wrong?  How to get the EPC picture in specified qx-qy palne?

Thank you.

29

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. 

30

General Questions and Answers / Re: Mobility calculation on graphene

« on: June 25, 2020, 13:06 »

Thank you Dr. Gunst .