[Pw_forum] gam.lines file problem and suggestion for a fix
bahadir
bahadira at buffalo.edu
Fri Mar 30 04:07:27 CEST 2012
i had a problem of formating of gam.lines file which gives the values in
first column as '*****'. after checking the matdyn.f90 source, i
realized that the values are formatted as INTEGER so cannot display
float numbers so it shows stars. i just overcome this problem just
changing the code block as in below
and defining a new FORMAT as numbered 1031.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if(.not.dos.and.ionode) then
write(20,'(" Broadening ",F8.4)') deg(isig)
write(6,'(" Broadening ",F8.4)') deg(isig)
do n=1, nq
write(20,1031) n ! this line is added
write(20,1030) (gamma(i,n)*RY_TO_THZ,i=1,3*nat) ! this line
is changed
write(6,1040) n, (gamma(i,n),i=1,3*nat)
end do
endif
1031 FORMAT( 3x,I5) ! new format style
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
hope this helps people who get the same problem.
ps: output format can be changed in the same way if neccesary
bahadir
--
Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buffalo
NY,USA
* Abant Izzet Baysal University
Dept. of Computer Education
Bolu,Turkey
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