Dear all,
Please Help Me. Thanks a lot.
When I try to apply z-matrix, I met many strange problems:
1) I input a 64-atoms molcule. When I run it, the code give error message
said that every atom is too close the final atom and the distance is
0.0Ang. I delete the final atom until 5 atoms remain, but the error
still
present. The 5 atoms z-matrix as follow:
%block Zmatrix
2 0 0 0 0.0 0.0 0.0 0 0 0
1 1 0 0 ch2 90.0 37.7 1 0 0
3 1 2 0 nh3 nhc3 90.0 1 1 0
2 2 1 3 hc4 hch4 dih4 1 1 1
1 2 1 3 cc5 cch5 dih5 1 1 1
variables
ch2 1.498969
nhc3 152.683
hc4 1.113888
hch4 96.729
dih4 153.486
cc5 1.471507
cch5 104.623
dih5 34.495
nh3 1.23
%endblock Zmatrix
And the error message is:
siesta: WARNING: Atoms 1 5 too close: rij = 0.000000 Ang
siesta: WARNING: Atoms 2 5 too close: rij = 0.000000 Ang
siesta: WARNING: Atoms 3 5 too close: rij = 0.000000 Ang
siesta: WARNING: Atoms 4 5 too close: rij = 0.000000 Ang
2) if I reduce the atoms numbers to 4, it's ok. But after the scf, it quit
without any error message. I suspect it should be something wrong during the
MD processes.
Any suggestion wiil be appreciated
Jeasson
