[Pw_forum] spin-polarized calculation and Magnetic Moment

Shujun Hu hushujun at mail.sdu.edu.cn
Mon Mar 14 04:22:27 CET 2005


Dear Drs,
I have a question about the spin-polarized calculation. How can i get the magnetic
momnet of each atom which is specified an initio moment in the input file, as in
the output file only totle and absolute moment is given?
  And i suggest that developer of ESPRESSO package add more time information
during the running of pw.x. As lots of people calculating a large system and more
than 10k seconds for a iteration, one wants to know that when the last iteration
ends, and the average time of the early iterations. With such information one can
evaluate the process.
  Best wishes.

                                             Shujun Hu





More information about the Pw_forum mailing list