[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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