Messages

1

General Questions and Answers / Re: Bad termination

« on: January 10, 2024, 11:04 »

Thank you for your kind reply.  I have also attached my py file and I am using 7 core with a single node in the cluster system but not specified memory space. Also, we have a wall time of 120 hours. 

2

General Questions and Answers / Bad termination

« on: January 10, 2024, 07:11 »

I have tried to calculate IV for the WS₂ system. But my job is killed due to bad termination. I don't know the exact reason. I have also attached the screenshot.

3

General Questions and Answers / Re: IV points convergence problem

« on: December 20, 2023, 07:46 »

Thanks for your suggestion. I will try and let you know:)

4

General Questions and Answers / IV points convergence problem

« on: December 15, 2023, 06:43 »

Hello all,
 For the past 4 months, I have been trying to calculate the IV characteristics of the doped WS2 material.
1. With the tutorial's guidance, I first transformed hexagonal WS2 into a unit cell. Then I calculated the IV. But the problem is all the points are not converging.
2. Then I tried various  modifications like,
   * Increase the length of the device's central region
   * Increase the length of the electrodes.
   * boundary conditions (periodic in AxB, Dirichlet in C)
   * increasing the k-points (1x1x150, 1x1x200, 4x4x150, 2x3x150)
   * for initial density use equivalent bulk
   * Poisson solver (multigrid, conjugate gradient solver)
   * Increased the density mesh cut-off energy (40H, 125H)
But still, in IV the given points are not converged.