[QE-users] bfg cycle is stuck

Taswar Iqbal taswar_iqbal492 at yahoo.com
Mon Jan 13 09:20:55 CET 2025


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 at the same number 'such as 16'. Also, the value of forces calculated starts oscillating between the same values for coming cycles. 
 I will be highly obliged if anyone can please guide me, about how to resolve this issue and converge the bfg cycle.Thanks in anticipation
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