Dear prof. *STEFANO DE GIRONCOLI* Many thanks for spontaneous reply. On the basis of your answer, If I understood correctly, I can use nspin=2 for atomic Iridium and bulk Iridium (since Iridium is paramagnetic from literature data). However, I have to specify starting_magnetization in the input file in the both atomic Iridium and bulk Iridium input files. The keywords list information says that values range between -1 (all spins down for the valence electrons of atom type 'i') to 1 (all spins up). Iridium has three unpaired electrons in the spin up. 1. It indicates can I use starting_magnetization(1)=1 along with nspin=2. 2. If not that value, what value I have to use, I don't know, please suggest me. 3. I am not using full relativistic pseudopotential for Iridium, so, I can skip nspin=4, am I correct ?.
Please verify my assumptions. The reply of previous thread of clean stop of running job, now I got clean stop during running job. On Sat, Oct 3, 2015 at 12:52 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > > 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 > -- venkataramana
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