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 -------------- Zhi-Guo TAO Dept. of Physics, Fudan University 2205 Songhu Rd., Yangpu District Shanghai, 200438, China
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