Re: [QE-users] Incorporation of one atom in a structure

2025-01-27 Thread Taswar Iqbal via users
Hello gulshan kumar. There is a website you can search by typing ‘findsym’ in google. By uploading your file here you can get an idea about symmetry  Sent from Yahoo Mail for iPhone On Monday, January 27, 2025, 4:36 PM, Gulshan Kumar via users wrote: Hi everyone, I am facing some difficult

[QE-users] bfg cycle is stuck

2025-01-13 Thread Taswar Iqbal via users
Hello respected Professors and dear Dr.s, sorry in advance because I am new to using Quantum espresso and my question can be of a basic level for you. I am running a 'relax' calculation while using PBEpaw pseudopotentials. After some time the SCF calculations keep running but bfg steps are stuck