Dear all I want to calculate ground state total energy of single Iridium neutral gaseous atom. The electronic configuration of Iridium atom is [Xe].4f^14.5d^7.6s^2 and in the 5d orbital, three unpaired electrons are there. So, the resultant spin multiplicity is 4. Hence, in keywords list, nspin=4 or noncolin=.true. is essential. I am asking that whether nspin means spin multiplicity or not ?. Am i correct for determining total energy of Iridium with nspin=4 or noncolin=.true. ? In case of bulk Iridium (total atoms=72), then can I skip nspin=4 or noncolin=.true. ? In case of bulk Iridium electrons can get paired or not ?
Finally I want to calculate cohesive energy of bulk Iridium. I am extremely say sorry, if questions are fundamental and trivial. Any suggestions are appreciated and thanks in anticipated. venkataramana PhD student IIT Bombay Mumbai
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