Dear developers and users,
May I use the dft moudle to optimize crystal model?
How to write the inputfile?
I tried, but outputfile show me the following error:
------------------------------------------------------------------------
nwdft: Problem with system type 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
85: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
This is my inputfile:
start 01
- Enter the geometry using fractional coordinates ****
geometry units au center noautosym noautoz print
system crystal
lat_a 16.2465
lat_b 16.2465
lat_c 20
alpha 90.0d0
beta 90.0d0
gamma 120.0d0
end
O 0.0666758 0.0333306 0.500008
O 0.0666758 0.233331 0.500008
O 0.0666758 0.433331 0.500008
O 0.0666758 0.633331 0.500008
O 0.0666758 0.833331 0.500008
O 0.266676 0.0333306 0.500008
O 0.266676 0.233331 0.500008
O 0.266676 0.433331 0.500008
O 0.266676 0.633331 0.500008
O 0.266676 0.833331 0.500008
O 0.466676 0.0333306 0.500008
O 0.466676 0.233331 0.500008
O 0.466676 0.433331 0.500008
O 0.466676 0.633331 0.500008
O 0.466676 0.833331 0.500008
O 0.666676 0.0333306 0.500008
O 0.666676 0.233331 0.500008
O 0.666676 0.433331 0.500008
O 0.666676 0.633331 0.500008
O 0.666676 0.833331 0.500008
O 0.866676 0.0333306 0.500008
O 0.866676 0.233331 0.500008
O 0.866676 0.433331 0.500008
O 0.866676 0.633331 0.500008
O 0.866676 0.833331 0.500008
Zn 0.133329 0.166665 0.500013
Zn 0.133329 0.366665 0.500013
Zn 0.133329 0.566665 0.500013
Zn 0.133329 0.766665 0.500013
Zn 0.133329 0.966665 0.500013
Zn 0.333329 0.166665 0.500013
Zn 0.333329 0.366665 0.500013
Zn 0.333329 0.566665 0.500013
Zn 0.333329 0.766665 0.500013
Zn 0.333329 0.966665 0.500013
Zn 0.533329 0.166665 0.500013
Zn 0.533329 0.366665 0.500013
Zn 0.533329 0.566665 0.500013
Zn 0.533329 0.766665 0.500013
Zn 0.533329 0.966665 0.500013
Zn 0.733329 0.166665 0.500013
Zn 0.733329 0.366665 0.500013
Zn 0.733329 0.566665 0.500013
Zn 0.733329 0.766665 0.500013
Zn 0.733329 0.966665 0.500013
Zn 0.933329 0.166665 0.500013
Zn 0.933329 0.366665 0.500013
Zn 0.933329 0.566665 0.500013
Zn 0.933329 0.766665 0.500013
Zn 0.933329 0.966665 0.500013
end
basis
O library 6-311g**
Zn library lanl2tz
end
ecp
Zn library lanl2tz
end
dft
xc pbe0
end
driver
maxiter 500
xyz rs
end
task dft optimize
Thanks.
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