Dear prof. Stefano, Thank you very much for kind your help. I will check results.
On Sat, Oct 3, 2015 at 2:59 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > 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 > -- venkataramana
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