Author Topic: something wrong with the DOS block (2019.03)  (Read 40 times)

0 Members and 1 Guest are viewing this topic.

Offline lknife_ATK

  • New ATK user
  • *
  • Posts: 5
  • Country: cn
  • Reputation: 0
    • View Profile
something wrong with the DOS block (2019.03)
« on: June 12, 2019, 03:28 »
Hi, ATK experts,

     Recently I failed several time when calculating the DOS of a bulk material. The ATK version I am using is 2019.03. I  tried to run the calculation using a local machine and a computer cluster but both failed. Attached are the .py file and .log file of one of the calculation. Can someone help me with this issue? Thank you very much for your concerning.

Offline Petr Khomyakov

  • QuantumWise Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 996
  • Country: dk
  • Reputation: 17
    • View Profile
Re: something wrong with the DOS block (2019.03)
« Reply #1 on: June 12, 2019, 15:09 »
It was killed caused by out-of-memory issue. I think using the 12x12x12 k-point grid for a pretty large supercell might be a bit overkill. You may consider reducing the grid density to 6x6x6, for example, and then see if the DOS is well-presented with this k-point sampling.. 

Offline lknife_ATK

  • New ATK user
  • *
  • Posts: 5
  • Country: cn
  • Reputation: 0
    • View Profile
Re: something wrong with the DOS block (2019.03)
« Reply #2 on: Yesterday at 08:54 »
Thank you very much for your kind reply!

There is another problem about the DOS block. I tried to analysis the data of DOS. However, every time when I selected some atoms on the right panel showing the configuration, the DOS analyzer got stuck and was forced quit. It appeared many times no matter how I tried to avoid this problem. Now, I have to use the PDOS block instead of the DOS block to do the simulation. This problem did not appear  in the early version of ATK, such as 2017 or 2018. Could you please check it?


Offline Petr Khomyakov

  • QuantumWise Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 996
  • Country: dk
  • Reputation: 17
    • View Profile
Re: something wrong with the DOS block (2019.03)
« Reply #3 on: Yesterday at 09:04 »
Please could you describe this issue in a step-by-step manner, as well as information about your QATK version and operating system, attach the configuration, and send all that to quantumatk-support@synopsys.com? Does this issue appear with one particular configuration or you experienced that for other systems/configurations as well?