Author Topic: $cell angs  (Read 974 times)

paapu

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$cell angs
« on: November 04, 2016, 11:59:45 am »
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 ,
but according to the output they are still in bohr.
What's going on?

Terveisin, Markus

uwe

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Re: $cell angs
« Reply #1 on: November 04, 2016, 03:59:47 pm »
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

paapu

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Re: $cell angs
« Reply #2 on: November 07, 2016, 10:59:24 am »
Ok, Thank's. I sent the control file to support. Markus