Dear users Many thanks for your help!
I am gonna perform some spin polarized calculations, which need to set the "Spinpolarized" flag to be ".true.". To test the correctness, I selected bulk Pt for the test (Pt[5d^86s^2]). The result is: "siesta: Total spin polarization (Qup-Qdown) = 0.000000". Subsequently, I set "FixSpin" to be "true" and "Totalspin" to be "1", it gave rise to "siesta: Total spin polarization (Qup-Qdown) = 1.000035". It seems that "Totalspin" can force an electron from ground state to excite to a higher energy band. I 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. -- Sincerely Jiaye Li ============================================== Li, Jiaye Graduate Student(China University of Geosciences, China) Interest and Field of Research: 1. Indium Tin Oxide 2. Ionic liquid 3. SiN precursor Research methods: 1. DFT calculation:VASP,SIESTA,DMOL3 2. Force Field simulation:discover Please contact me at: 1. [EMAIL PROTECTED] or 2. [EMAIL PROTECTED] QQ: 690559321 ==============================================
