Dear users,
I get error 52
error - end of FIELD or MPOLES file encountered
while running DLPOLY on the following FIELD file
DL_POLY TEST CASE: GcA with Tersoff Potential
UNITS ev
MOLECULES 1
GcA
NUMMOL 1
ATOMS 474553
Si 28.0855 0.00
C 12.0100 0.00
FINISH
TERSOFF 2
C ters 1393.6 3.4879 346.74 2.2119 1.80
2.10 1.5724e-7 0.72751 38049.0 4.3484 -0.57058
Si ters 1830.8 2.4799 471.18 1.7322 2.70
3.00 1.1000e-6 0.78734 100390.0 16.217 -0.59825
C C 1.0 1.0
Si Si 1.0 1.0
Si C 0.9776 1.0
CLOSE
in the CONFIG file I have 474553 atoms
please help I have tried everything with no success
Thanks, Jacopo Simoni
Dear Jacopo,
you miss some info in the field on system description.
can you upload the config somewhere and send the link to [email protected] to reconcile them
Regards,
Alin
Without Questions there are no Answers!
The system is made of silicon with 2 carbon atoms in the middle, is it correct to consider the entire system as a molecule of 474553 atoms ?
Ciao Jacopo,
yes is correct but the pattern in the field needs to match
Si 28.0855 0.00 XXX
C 12.0100 0.00 2
Si 28.0855 0.00 YYY
XXX+YYY+2 shall add up... to whatever you have in the atoms...
I do not seem to find any C in your config...
Regards,
Alin
Without Questions there are no Answers!