Dear QE's users. I've got a doubt about two points:
1) I'm studying a system containing 284 electrons. So, how is found the number of Kohn-Sham states equal to 170, before the first SCF iteraction begin (input and output files in attached)? 2) My system contains a vacancy defect. There is a carbon atom with two dangling bonding and two nonbonding electrons, nominaly. So, how could I interpret the total and absolut magnetization equato to 0.50 and 0.98 Bohr mag/cell, respectivelly? Thanks in advance! -- Ant?nio M. Da Silva Jr. (PhD student) Nucleus of studies in computational chemistry (NEQC) Department of Chemistry Federal *University of Juiz de Fora* (UFJF) - Brazil http://lattes.cnpq.br/0895213089855328 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121218/74535dae/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: MODEL1_NEW_OPT_CUTOFF_ENERGY25_GRID1X1X8.in Type: application/octet-stream Size: 4686 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121218/74535dae/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: MODEL1_NEW_OPT_CUTOFF_ENERGY25_GRID1X1X8.out Type: application/octet-stream Size: 46187 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121218/74535dae/attachment-0003.obj
