Today I noticed something
strange when doing a Nose-Parrinello-Rahman
simulation.
In output simulation parameters I am
getting the Target Pressure equal in
value to the Target Temperature.
The culprit is the last write instruction
in redata.F (siesta version 1.3f1p)
if (Node.eq.0) then
if (idyn .eq. 2 .or. idyn .eq. 4 .or.
. (idyn .eq. 5 .and. (ianneal .eq. 1 .or. ianneal .eq. 3))) then
write(6,'(a,f10.4,a)')
. 'redata: Target Temperature = ',tt,' Kelvin'
endif
if (idyn .eq. 3 .or. idyn .eq. 4 .or.
. (idyn .eq. 5 .and. (ianneal .eq. 2 .or. ianneal .eq. 3))) then
write(6,'(a,f10.4,a)')
. 'redata: Target Pressure = ',tt,' Ry/Bohr**3'
endif
endif
As you can see the Target Pressure is being written with
the value of target temperature (tt).
Best regards,
Carlos.
