> Subsequently, I set "FixSpin" to be > "true" and "Totalspin" to be "1", it gave rise to "siesta: Total spin > polarization (Qup-Qdown) = 1.000035".
Before, you did not mention that you used FixSpin. Correspondingly, my earluer comment in the list was not related to this case and might be disregarded. > It seems that "Totalspin" can force > an electron from ground state to excite to a higher energy band. I am not sure this is a correct interpretation; anyway please be aware that FixSpin enforces two split values of the Fermi energy, which somehow corresponds to an imposition of external magnetic field. So your unpaired electron is not due to an excitation in the higher band, but merely comes from the fact that the occupations of spin-up and spin-down band structurtes are artificially kept apart by exactly the number you set for the fixed spin, be it 1.000 or 3.14159 > compared > the calculation of siesta with Dmol3, which gave rise to a similar result, > For exemple, there is no unpaired electrons for ground state bulk Pt. Good for Dmol
