[Pw_forum] spin-polarized calculation and Magnetic Moment

Paolo Giannozzi giannozz at nest.sns.it
Mon Mar 14 09:28:18 CET 2005

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 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

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