I am a new user to crystal 17 (https://www.crystal.unito.it/index.php). I was trying to optimize a molecule using crystal17 but it is throwing following error:
"ERROR **** INPUT3 **** n-D SYSTEM - SHRINKING NOT DEFINED"
which i think means I have not defined the k -mash via SHRINK keyword.
But in input I have given following keyword
SHRINK
8 16
What is the reason for this error and how to rectify it.
On line nr. 152 of your output you have (a sort of) a warning, stating that your cell/atomic positions weren't correctly specified (i.e., CRYSTAL couldn't extract the necessary information). Since you are modelling calcite, try with the following:
CRYSTAL
0 0 0
167
5.0492 17.3430
3
20 0.0000000 0.0000000 0.0000000
6 0.0000000 0.0000000 0.2500000
8 0.2564140 0.0000000 0.2500000
ENDGEOM
Where the inequivalent atomic positions were taken from the Graf et al (1961) CIF file.
There are also ready-made input files of Calcite on the CRYSTAL tutorial web page:
http://tutorials.crystalsolutions.eu/tutorials/vibfreq/inputs/calcite/calcite_b3_bsa.d12
thank you Aleksandar Živković for your answer. I will try this and let you know if i face any issue.
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