[QE-users] Fw: Issue regarding electrostatic potential profile

[Ankush Bharti]

Ankush BhartiTheoretical and ComputationalCondensed Matter PhysicsDepartment of PhysicsHimachal Pradesh UniversityShimla-171005Contact: +91-9459681650


 

   ----- Forwarded message ----- From: Ankush Bharti <ankush_bharti at ymail.com>To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>Sent: Saturday, 15 March 2025 at 11:34:44 am ISTSubject: Issue regarding electrostatic potential profile
 I have extracted potential profile for MoS2 in following steps:1. run scf calculation2. run pp.x with pp.in3. run average.x with average.in
But in the output, the S atoms have smaller dips than Mo, which should not be the case as S is more electronegative.
Are the calculations right ???Or something in the interpretation??
Attached are pp.in average.in and avg.dat files 
 
Ankush BhartiTheoretical and ComputationalCondensed Matter PhysicsDepartment of PhysicsHimachal Pradesh UniversityShimla-171005Contact: +91-9459681650


  
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