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[abinit-forum] pressure (murnaghan equation and trf2-1.out)

From: cheti ouarda <cheti2010@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] pressure (murnaghan equation and trf2-1.out)
Date: Thu, 24 Dec 2009 20:25:24 +0100
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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.

[abinit-forum] pressure (murnaghan equation and trf2-1.out), cheti ouarda, 12/24/2009
- Re: [abinit-forum] pressure (murnaghan equation and trf2-1.out), Aldo Humberto Romero, 12/24/2009
  - Re: [abinit-forum] pressure (murnaghan equation and trf2-1.out), cheti ouarda, 12/25/2009
    - Re: [abinit-forum] pressure (murnaghan equation and trf2-1.out), Aldo Humberto Romero, 12/26/2009
    - Re: Re: [abinit-forum] pressure (murnaghan equation and trf2-1.out), ilukacevic, 12/26/2009