internal coordinates problem


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Forum Vet
2:04:50 PM PST - Wed, Dec 28th 2011
Try setting the zcoord internal coordinates without setting the optional "constant" keyword. You are trying to force the optimizer NOT to change these internals AND are trying to limit optimization to a few atoms only. This doesn't work.

Bert


Quote: Dec 26th 8:11 am
Hi

i tried with option 2 as given above but for some input files i am getting the following error and for some it is fine can anybody tell me what is the problem
!!! You are using internal coordinates for the optimization but applying
!!! constraints on the Cartesian coordinates by only computing gradients
!!! for a subset of the atoms (via geometry:actlist). This does not
!!! currently work. Either,
!!!
!!! 1) Retain the Cartesian constraints and perform the optimization
!!! entirely in Cartesians by specifying the coordinates in
!!! cartesians and using the NOAUTOZ keyword on the GEOMETRY directive
!!!
!!! or
!!!
!!! 2) Remove the Cartesian constraints and perform the optimization
!!! in redundant internal coordinates. To remove the Cartesian
!!! constraints remove the "set geometry:actlist ..." directive from
!!! startup jobs, or use "unset geometry:actlist" in restart jobs.

------------------------------------------------------------------------

my input file is given below
geometry autosym units angstrom noautoz
C     0.000000     0.000000     0.000000

C     0.000000     0.000000     1.422685

C     1.243222     0.000000     2.106095

C     2.462344     0.000000     1.367711

C     2.432584     0.000000    -0.050656

C     1.171749     0.000000    -0.709693

C    -1.201159     0.000000     2.185082

C    -1.172423     0.000000     3.554679

C     0.059659     0.000000     4.266022

C     1.273120     0.000000     3.531065

C     2.522142     0.000000     4.217664

C     2.551902     0.000000     5.636031

C     1.319820     0.000000     6.347373

C     0.119346     0.000000     5.687461

C     3.741264     0.000000     3.479279

C     3.711365     0.000000     2.054295

C     3.664665     0.000000    -0.761999

C     4.865140     0.000000    -0.102087

C     4.924815     0.000000     1.319346

C     6.156896     0.000000     2.030689

C     6.185633     0.000000     3.400286

C     4.984474     0.000000     4.162683

C     4.984474     0.000000     5.585368

C     3.812736     0.000000     6.295053

H    -0.952031     0.000000    -0.520488

H    -2.150791     0.000000     1.660229

H     1.151488     0.000000    -1.794524

H     3.639405     0.000000    -1.846726

H     5.794501     0.000000    -0.662050

H     7.083677     0.000000     1.466466

H     7.135256     0.000000     3.925155

H     5.936496     0.000000     6.105872

H     3.833007     0.000000     7.379885

H     1.345080     0.000000     7.432100

H    -0.810011     0.000000     6.247432

H    -2.099194     0.000000     4.118918
XX 2.492246 0.000000 2.792692
O     2.492246     4.000000     2.792692
XX 1.615920 4.000000 2.310974
C     2.492246     5.220000     2.792692

H     3.318711     5.764500     3.247001

H     1.665781     5.764500     2.338383
end


geometry adjust
zcoord
bond 38 39 1.0 xxo constant
angle 39 38 37 90.0 xxoxx constant
torsion 39 38 37 15 180.0 xxoxxc constant
angle 40 38 39 90.0 coxx constant
torsion 40 38 39 37 180 coxxxx constant
end
end

constraints
fix atom 1:38
end

task dft optimize