The ABINIT Users Mailing List ( CLOSED )

[Javier Torres <javier.torres@unito.it>]

Dear Anglade

Thank you for the interest...

When I say special positions for the atoms I mean that they can not be 
relaxed during the optimization, their fractional coordinates are fixed 
and the interatomic distance changes when they are scaled with the new 
lattice parameters... As result of that the forces become smaller too as 
I could see in the output of the optimization...

cartesian coordinates (angstrom) at end:
   1      0.00000000000000     0.00000000000000     0.00000000000000
   2      0.00000000000000     1.72195994003625     2.00945363615211
   3      1.49126105237052     0.86097997001812     2.00945363615211

cartesian forces (hartree/bohr) at end: 
   1      0.00000000000000     0.00000000000000     0.00000000000000
   2      0.00000000000000     0.00000000000000     0.00000000000000
   3      0.00000000000000     0.00000000000000     0.00000000000000
frms,max,avg= 5.3532090E-31 9.8765995E-31   0.000E+00  0.000E+00  
0.000E+00 h/b

cartesian forces (eV/Angstrom) at end:
   1      0.00000000000000     0.00000000000000     0.00000000000000
   2      0.00000000000000     0.00000000000000     0.00000000000000
   3      0.00000000000000     0.00000000000000     0.00000000000000
frms,max,avg= 2.7527306E-29 5.0787513E-29   0.000E+00  0.000E+00  
0.000E+00 e/A

What else can produce wrong freqs????

Kind regards----

FT