Dear Community users,
I am trying to perform a qmd calculation in nwchem, however, the job finishes with error. I will be thankful if any one can suggest some help. Also i would like to know whether there are methods such as congugate gradient or steepest descent incorporated in dft module of nwchem. If yes kindly let me know how to invoke them.
My input is as under
start qmd_fe3c
echo
geometry noautosym noautoz
Fe -0.000893 -1.237436 0.078510
Fe 1.206804 0.469766 -0.121583
Fe -1.206122 0.471174 -0.121584
C 0.000917 1.284818 0.713513
end
basis
Fe library lanl2dz_ecp
C library 6-31G*
end
ecp
Fe library lanl2dz_ecp
end
dft
odft
xc pbe0
maxiter 999
convergence energy 1d-3
direct
end
qmd
nstep_nucl 40000
dt_nucl 10.0
targ_temp 600.0
end
task dft qmd
and the error is
This type of error is most commonly associated with calculations not reaching
convergence criteria
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:
|