The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

It looks like the atomic positions within your cell are not what you wanted. Check interatomic distances and you'll get the full explanation. In fact, your cell looks really too small for 12 atoms. I may mistake but I guess the pressure you get is quite high, isn't it.

regards

PMA

On 5/24/07, xd0533@163.com <xd0533@163.com> wrote:

part oupfile:
    iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
ETOT  1   25.863466260132     2.586E+01 3.507E-01 9.504E+04 1.848E+02 1.848E+02
ETOT  2   8.9687436554030    -1.689E+01 4.223E-02 2.490E+04 2.364E+01 1.622E+02
ETOT  3   2.2728255285640    -6.696E+00 8.845E-02 5.324E+02 1.742E+01 1.787E+02
ETOT  4   1.8837282462898    -3.891E-01 1.914E-02 1.325E+02 1.945E+00 1.768E+02
ETOT  5   1.8470669139075    -3.666E-02 3.416E-03 3.026E+01 6.158E-02 1.768E+02
ETOT  6   1.8365070299205     -1.056E-02 2.091E-03 3.372E+00 1.480E-01 1.766E+02
ETOT  7   1.8338851451203    -2.622E-03 1.628E-03 8.595E-01 1.641E-02 1.766E+02
ETOT  8   1.8328291922802    -1.056E-03 3.118E-03 9.713E-02 5.644E-03 1.766E+02
ETOT  9   1.8323919633709    -4.372E-04 2.204E-03 4.901E-02 7.529E-03 1.766E+02
ETOT 10   1.8321785006569    -2.135E-04 2.548E-03 2.565E-02 2.569E-03 1.766E+02
ETOT 11   1.8320711670779    -1.073E-04 1.220E-03 4.336E-04 1.015E-03 1.766E+02
ETOT 12   1.8320172469212    -5.392E-05 1.054E-03 5.254E-03 7.180E-04 1.766E+02
ETOT 13   1.8319870579627    -3.019E-05 4.358E-04 6.371E-05 1.164E-03 1.766E+02
ETOT 14   1.8319706150263     -1.644E-05 3.409E-04 1.073E-03 4.347E-04 1.766E+02
ETOT 15   1.8319608904171    -9.725E-06 1.380E-04 8.094E-06 6.235E-04 1.766E+02
ETOT 16   1.8319552376950    -5.653E-06 1.054E-04 2.641E-04 1.661E-04 1.766E+02

At SCF step   16, etot is converged :
  for the second time, diff in etot=  5.653E-06 < toldfe=  1.000E-05
Components of total free energy (in Hartree) :

    Kinetic energy  =  3.70874455714173E+02
    Hartree energy  =  1.18318056068261E+02
    XC energy       = -5.66099548610601E+01
    Ewald energy    =  1.18391997116543E+02
    PspCore energy  =  1.24465063900075E+02
    Loc. psp. energy= -9.85260116640419E+01
    NL   psp  energy= -5.75081651036254E+02
    >>>>>>>>> Etotal=  1.83195523769500E+00

Other information on the energy :
    Total energy(eV)=  4.98500383597075E+01 ; Band energy (Ha)=  - 1.3979024269E+02

-- 
Pierre-Matthieu Anglade