[Pw_forum] Strange behavior of phonon calculation
Srijan Kumar Saha
srijan.india at gmail.com
Thu Jul 5 22:48:04 CEST 2007
Dear pwscf users,
My calculated total energy for a metal (spin-less) is
total energy = -22.79040567 Ry and correcponding gamma
phonon frequency = 736 cm-1
When I swicth on the spin tag to specify the spin polarized calculation
for
the same sample, then I got
total energy = -22.79040581 Ry and correcponding gamma
phonon frequency = 750 cm-1
while all the other input parameters are exactly same.
In latter case also total magnetization is zero i,e, equal number of
up and down electrons then why this difference?????
This difference is not expected at all.
Is it due to any bug within the spin-polarized phonon codes or am I
missing
something????
Looking forward to your kind reply.
With best regards,
Srijan
Dept. of Physics
CCMT, India
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