[QE-users] SCF gives different results for same input

[Mustafa Özgür]

Dear QE users,
I have 2x2x1 VS2 hexagonal structure and almost same 2 input files.

First input has 5 atomic types and the atoms are labeled as V1, V2, V3, V4 for Vanadium and S for Sulphur.
Second input has 2 atomic type and the atoms are labeled as V for Vanadium and S for Sulphur.

After running scf calculation first one gives zero total magnetization while second one gives non zero total magnetization.
I'm quite confused with results. Here are my input and output files;
https://drive.google.com/drive/folders/18FnkatC7WqoahK5gm9UWLehbcSV9V8Me?usp=sharing


Mustafa Ozgur
PhD Student
ESOGU, Turkey

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