The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

Dear Cheti

please, next time provide more info about the calculation you have performed.
Is CaS a Zb? is a Wz? is there any inner coordinates? did you relax the
system
with the same parameters ? did you check the forces and
stresses after relaxation? is there anything different? please provide
more details such
we can try to find out where your problem is.

Best regards

-aldo.

-> I new user with abinitio method :
->
-> 1-I studied the effect of pressure of lattice dynamic  of  CaS, so  I
-> calculated the lattice constant and bulk modulus  used  Murnaghan equation
->  of
-> state. when I calculated the specter of the phonon at  equilibrium lattice
-> ,
-> in trf2_1 the pressure is -4.8 GPa.
->
-> Why the pressure not  0GPa.
->
-> 2- in order to calculated the  frequency vs pressure. from  eos-fit  for
-> example the volume at transition pressure  (40GPa) is (b0) , so when I
-> calculated the specter phonon  in trf2_1.out  the pressure  is 25 GPa.
-> What
-> I do ?
->
-> And what pressure I used to plot the phonon vs pressure.
->
->
->
-> Best regards.
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero