[Pw_forum] Matdyn.x Output File formating

[Paolo Giannozzi]

On Wed, 2014-07-23 at 14:20 -0400, Cameron Foss wrote:


> Basically I am looking for matdyn.x to output just the q-point
> positions followed by the frequency data in THz, both in scientific
> format. Right now QE5.1 does not do this for me, the frequency data is
> in 1/cm and the q-points are in some other decimal format.
> 
> Any insight would be appreciated.

locate and modify this section of PHonon/PH/matdyn.f90:

     IF(flfrq.NE.' '.and.ionode) THEN
        OPEN (unit=2,file=flfrq ,status='unknown',form='formatted')
        WRITE(2, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nq
        DO n=1, nq
           WRITE(2, '(10x,3f10.6)')  q(1,n), q(2,n), q(3,n)
           WRITE(2,'(6f10.4)') (freq(i,n), i=1,3*nat)
        END DO
        CLOSE(unit=2)

        OPEN
(unit=2,file=trim(flfrq)//'.gp' ,status='unknown',form='formatted')
        pathL = 0._dp
        WRITE(2, '(f10.6,3x,999f10.4)')  pathL,  (freq(i,1), i=1,3*nat)
        DO n=2, nq
           pathL=pathL+(SQRT(SUM(  (q(:,n)-q(:,n-1))**2 )))
           WRITE(2, '(f10.6,3x,999f10.4)')  pathL,  (freq(i,n),
i=1,3*nat)
        END DO
        CLOSE(unit=2)

     END IF
P.

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222