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
average.in
Description: Binary data
avg.dat
Description: Binary data
pp.in
Description: Binary data
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