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

Hi,

1) 2) 3)
max = maximum
rms = root mean square
dE/dt = derivative of the energy with respect to time
frms : Forces root mean square

You can get more details about those value and the way they are
calculated by looking into the source code.

4) The four statements above you question four describes where stands
the maxima two  and two minima of the electronic density.

I hope this helps.

regards

PMA


On 4/30/07, xiangsitian@163.com <xiangsitian@163.com> wrote:
> Dear  forum,
>  I am a new learner of abinit.When I learn introduction of abinit,I meet
> a question in outfile.My version is 4.6.5.I run the code in the following of 
> introduction lesson 2.I calculate total energy and atomisation energy of H2.I
> don't konw what this means in the outfile.
>  Cartesian coordinates (bohr)
>  -7.00000000000000E-01  0.00000000000000E+00  0.00000000000000E+00
>   7.00000000000000E-01  0.00000000000000E+00  0.00000000000000E+00
>  Cartesian forces (hart/bohr); max,rms= 3.74050E-02 2.15958E-02 (free atoms)
>  -3.74050242520893E-02  0.00000000000000E+00  0.00000000000000E+00
>   3.74050242520893E-02  0.00000000000000E+00  0.00000000000000E+00
> 1.what does max,rms= 3.74050E-02 2.15958E-02 (free atoms) mean in the above?
> reduced coordinates (array xred) for    2 atoms
>       -0.076091412530      0.000000000000      0.000000000000
>        0.076091412530      0.000000000000      0.000000000000
>  rms dE/dt=  1.0648E-03; max dE/dt=  1.8443E-03; dE/dt below (all hartree)
>     1      -0.001844272527      0.000000000000      0.000000000000
>     2       0.001844272527      0.000000000000      0.000000000000
> 2.what does rms dE/dt=  1.0648E-03; max dE/dt=  1.8443E-03; dE/dt below (all 
> hartree) mean?
>  cartesian forces (eV/Angstrom) at end:
>     1      0.00948363002664     0.00000000000000     0.00000000000000
>     2     -0.00948363002664     0.00000000000000     0.00000000000000
>  frms,max,avg= 5.4753763E-03 9.4836300E-03   0.000E+00  0.000E+00  0.000E+00 
> e/A
> 3.What does frms,max,avg= 5.4753763E-03 9.4836300E-03   0.000E+00  0.000E+00  
> 0.000E+00 e/A mean?
> Min el dens=  1.1512E-09 el/bohr^3 at reduced coord.  0.0667  0.5000  0.5000
>    next min=  1.1512E-09 el/bohr^3 at reduced coord.  0.9333  0.5000  0.5000
> Max el dens=  2.3390E-01 el/bohr^3 at reduced coord.  0.0000  0.0000  0.0000
>    next max=  2.3151E-01 el/bohr^3 at reduced coord.  0.9667  0.0000  0.0000
> 4.what does it mean in the above?
> I hope your reply! Thank you!


--
Pierre-Matthieu Anglade