[Pw_forum] Getting force acting on each atom pw.x

[Giuseppe Mattioli]

Dear Dan

Please sign the posts with name and affiliation.

Yes, they are generally printed out at the end of scf steps in  
calculations='relax'.

      Forces acting on atoms (cartesian axes, Ry/au):

      atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    2 type  1   force =     0.00000000    0.00000000   -0.00025597
      atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
      atom    4 type  1   force =     0.00000000    0.00000000    0.00025597
      atom    5 type  2   force =     0.00000000    0.00000000   -0.00137821
      atom    6 type  2   force =     0.00000000    0.00000000    0.00137821
      atom    7 type  2   force =     0.00000000    0.00000000   -0.00089533
      atom    8 type  2   force =     0.00000000    0.00000000    0.00123155
      atom    9 type  2   force =     0.00000000    0.00000000   -0.00110341
      atom   10 type  2   force =     0.00000000    0.00000000    0.00110341
      atom   11 type  2   force =     0.00000000    0.00000000   -0.00123155
      atom   12 type  2   force =     0.00000000    0.00000000    0.00089533

      Total force =     0.003317     Total SCF correction =     0.000016

In calculation='scf' they are printed only if you switch the flag  
tprnfor=.true. on.

HTH
Giuseppe

Quoting Dan Gil <dan.gil9973 at gmail.com>:

> Hi,
>
> Using pw.x, is it possible to get the force acting on each atom at the end
> of each SCF loop or after normal termination of the program caused by the
> max_seconds option?
>
> Best Regards,
>
> Dan



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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