On Monday 14 March 2005 04:22, Shujun Hu wrote: > How can i get then magnetic moment of each atom which is specified > an initio moment in the input file, as in the output file only total and > absolute moment is given?
you can project the charge density over atomic orbitals (code "projwfc.x") > 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. the time spent in each scf iteration is printed, but it varies a lot from iteration to iteration; moreover the number of needed scf iterations is quite unpredictable Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
