[QE-users] No convergence in Constrained occupation

[陶志国]

Dear all，


Useoccupations=from_input' for a single k-point to fix occupation，Why does the self-consistent calculation not converge?


Without spinning, I took out 0.02 electrons from VBM to the CBM for more than 600 electron systems. 


-------
Related Parameter Settings：


occupations = 'from_input'


OCCUPATIONS
2.0000   2.0000   2.0000   2.0000   2.0000   2.0000   2.0000   2.0000
...
2.0000   2.0000   2.0000   1.9800   0.0200   0.0000   0.0000   0.0000
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Zhi-Guo TAO 
Dept. of Physics, Fudan University  
2205 Songhu Rd., Yangpu District 
Shanghai, 200438, China 




 
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