Topics

16

Scripts, Tutorials and Applications / Optimization issue of gold-perovskite system

« on: May 23, 2025, 07:34 »

Dear All,

I'm trying to run optimization of a gold-perovskite system. I have attached the inputs and log files. Can you please comment on how to resolve this. Thanks

[Wed May  7 16:17:22 2025]: Connection to server lost - reconnection attempt 4/5.
====================[Wed May  7 16:19:22 2025]: Connection to server terminated after failing 5 heartbeats
==============================

                            |--------------------------------------------------|
Calculating Density Matrix : ==================================================


===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 252154 RUNNING AT in-005.stdct.loc
=   KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
                        Resource Usage on 2025-05-07 16:29:11.463864:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        JobId: 80364.stdct-mgmt-02
        Project: personal-gayaninp
        Exit Status: 0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        NCPUs: Requested(24), Used(24)
        CPU Time Used: 261:59:27
        Memory: Requested(46080mb), Used(5241176kb)
        Vmem Used: 8168140kb
        Walltime: Requested(168:00:00), Used(25:59:16)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        Execution Nodes Used: (IN-005[0]:ncpus=24:mem=47185920kb)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        No GPU-related information available for this job.

17

Scripts, Tutorials and Applications / K Path for the Band structure

« on: April 28, 2025, 10:22 »

Hi,

I am currently setting up a test run for the Te band structure calculation. I started with α-Te and generated an orthorhombic cell. I would like to calculate the band structure along the path Γ–X–S–Y–Γ. However, when I try to specify this path in the Brillouin Zone route, I encounter an error.

Could you please advise me on how to correctly define the k-point path for this orthorhombic structure in QuantumATK? Any suggestions would be greatly appreciated.

18

General Questions and Answers / Twister

« on: April 10, 2025, 06:56 »

Dear All,

Dear All,

This is my first time using QuantumATK, and I am currently working through some tutorials to get familiar with the software.


I noticed that there is an option called "Twister" (Exploring Graphene tutorial). However, I am unable to locate this feature in the version I’m using (W-2024.09-SP1).

Could you kindly guide me on where to find this option or let me know if it has been relocated or renamed in this version?

Thank you very much for your assistance.

Best regards,
GN