TURBOMOLE Users Forum
TURBOMOLE Modules => Riper => Topic started by: paapu on November 04, 2016, 11:59:45 AM
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Dear All,
I run serial an TURBOMOLE V7.1 ( 20389 )
I try to run jobex -riper with the following lines in control:
$periodic 3
$cell angs
17.63 17.857 17.898 90.0 90.0 90.0
$kpoints
nkpoints 1 1 1
In output there is (job.last)
Direct space cell vectors (au):
a 17.63000000 0.00000000 0.00000000
b 0.00000000 17.85700000 0.00000000
c 0.00000000 0.00000000 17.89800000
So there is problem: I tried to follow the manual and give magnitudes of the lattice vectors in Å,
but according to the output they are still in bohr.
What's going on?
Terveisin, Markus
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Hello,
when I use your keywords, my job.last file contains:
Direct space cell vectors (au):
a 33.31587174 0.00000000 0.00000000
b 0.00000000 33.74483957 0.00000000
c 0.00000000 0.00000000 33.82231834
Do you haven another $cell line in the control file? Or are there a non-visible characters in the control file (try dos2unix control)?
I'd recommend to send your input file(s) to the Turbomole support.
Regards,
Uwe
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Ok, Thank's. I sent the control file to support. Markus