[Pw_forum] little suggestion

[Paolo Giannozzi]

On Thursday 04 May 2006 15:47, Xunlei Ding wrote:

> In the output file of pwscf of a scf calculation, only the last "total
> energy" has a '!' before it, as
> "!    total energy", so we can use grep "!    total energy" to fine it
> easily.
> I think it is also convenient to add a "!" also before the last "total
> magnetization" of a scf calculation, isn't it?

it could be easily done, but it could also break scripts that
use grep to find the total energy. Maybe it is time to think
a little bit on how to write a better-organized output that is 
both human-readable and easy to parse.

Anyway, if you like it, you just have to replace in 
PW/electrons.f90 the line
     IF ( lsda ) WRITE( stdout, 9017 ) magtot, absmag
with (for instance)
     IF ( lsda ) THEN
        IF ( conv_elec ) THEN
           WRITE( stdout, 9017 ) magtot, absmag
        ELSE
           WRITE( stdout, 9019 ) magtot, absmag
        END IF
     END IF

9019 FORMAT(/'!     total magnetization       =', F9.2,' Bohr mag/cell', &
            /'!     absolute magnetization    =', F9.2,' Bohr mag/cell' )

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