| 5:28:40 AM PDT - Fri, Aug 7th 2015 |
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Hi
I have a problem and I think it is due to memory. The simulation always cut off early and I have tried to increase the memory but it is still cutting off early. Can some on help me with that? If not memory problem, can someone point me the direction of the solution? Thank you.
Here is my simulation input file:
start ZnMOF-74
title "ZnMOF-74"
memory stack 100000 heap 100000 global 100000 mb
geometry
Zn 0.2934 0.7066 0.7066
Zn 0.2934 0.7934 0.7934
Zn 0.2066 0.7066 0.7934
Zn 0.2066 0.7934 0.7066
Zn 0.7934 0.7066 0.7934
Zn 0.7066 0.7066 0.7066
Zn 0.7066 0.7934 0.7934
Zn 0.7934 0.7934 0.7066
O 0.25 0.75 0.75
O 0.75 0.75 0.75
O 0.2819 0.7181 0.634
O 0.2819 0.7819 0.866
O 0.134 0.7181 0.7819
O 0.366 0.7181 0.7181
C 0.4731 0.7171 0.7171
H 0.45106 0.69007 0.69007
O 0.2181 0.634 0.7819
O 0.2181 0.866 0.7181
O 0.7819 0.7181 0.866
O 0.7819 0.7819 0.634
O 0.7181 0.634 0.7181
O 0.7181 0.866 0.7819
O 0.634 0.7819 0.7819
C 0.5269 0.7829 0.7829
H 0.54894 0.80993 0.80993
O 0.866 0.7819 0.7181
O 0.7181 0.7819 0.866
O 0.7181 0.7181 0.634
O 0.866 0.7181 0.7819
O 0.634 0.7181 0.7181
C 0.5269 0.7171 0.7171
H 0.54894 0.69007 0.69007
O 0.7819 0.866 0.7181
O 0.7819 0.634 0.7819
O 0.2181 0.7819 0.634
O 0.2181 0.7181 0.866
O 0.2819 0.866 0.7819
O 0.2819 0.634 0.7181
O 0.366 0.7819 0.7819
C 0.4731 0.7829 0.7829
H 0.45106 0.80993 0.80993
O 0.134 0.7819 0.7181
C 0.25 0.75 0.6113
C 0.25 0.75 0.5538
C 0.25 0.75 0.8887
C 0.25 0.75 0.9462
C 0.1113 0.75 0.75
C 0.0538 0.75 0.75
C 0.3887 0.75 0.75
C 0.4462 0.75 0.75
C 0.25 0.6113 0.75
C 0.25 0.5538 0.75
C 0.25 0.8887 0.75
C 0.25 0.9462 0.75
C 0.75 0.75 0.8887
C 0.75 0.75 0.9462
C 0.75 0.75 0.6113
C 0.75 0.75 0.5538
C 0.75 0.6113 0.75
C 0.75 0.5538 0.75
C 0.75 0.8887 0.75
C 0.75 0.9462 0.75
C 0.6113 0.75 0.75
C 0.5538 0.75 0.75
C 0.8887 0.75 0.75
C 0.9462 0.75 0.75
H 0.28603 0.7708 0.53909
H 0.21397 0.7708 0.53909
H 0.25 0.70839 0.53909
H 0.03909 0.70981 0.76077
H 0.03909 0.76077 0.70981
H 0.03909 0.77942 0.77942
H 0.26077 0.53909 0.70981
H 0.20981 0.53909 0.76077
H 0.27942 0.53909 0.77942
H 0.20981 0.96091 0.76077
H 0.26077 0.96091 0.70981
H 0.27942 0.96091 0.77942
H 0.78603 0.7708 0.53909
H 0.71397 0.7708 0.53909
H 0.75 0.70839 0.53909
H 0.76077 0.53909 0.70981
H 0.70981 0.53909 0.76077
H 0.77942 0.53909 0.77942
H 0.70981 0.96091 0.76077
H 0.76077 0.96091 0.70981
H 0.77942 0.96091 0.77942
H 0.96091 0.76077 0.70981
H 0.96091 0.70981 0.76077
H 0.96091 0.77942 0.77942
H 0.28603 0.7292 0.96091
H 0.21397 0.7292 0.96091
H 0.25 0.79161 0.96091
H 0.78603 0.7292 0.96091
H 0.71397 0.7292 0.96091
H 0.75 0.79161 0.96091
end
basis
* library aug-cc-pVDZ-DK
end
dft
xc m06
end
task dft energy
task esp
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