Author Topic: wondering!  (Read 2562 times)

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Offline yangzw1985

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wondering!
« on: May 12, 2009, 05:08 »
Hi everyone! The power off abruptly when I performing my calculation. I restart my calculation with the attached script, and the results is the log out file! It looks that the calculation restart at the begining. but when it reachs to sc 14, the calculation have been recalculated, what is the matter? Is there something wrong with my script?Thanks!

Offline Anders Blom

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Re: wondering!
« Reply #1 on: May 12, 2009, 05:55 »
Well, you output reflects your input script, which is a bit messed up :) First, you restore the crashed calculation and recalculation it (restart it). This is lines 1-16. But then you have a new definition of the whole system again, geometry and method, and then on line 213 you run one more self-consistent calculation, this time from scratch. Finally, you compute the quantities you are interested, based on the last calculation. What you really want to do, is remove lines 18-218, and call the recalculated variable "scf" (instead of new_scf):
Code
scf = executeSelfConsistentCalculation(self_consistent_calculation=crashed_scf)
You will also want to call the new checkpoint file (line 13) something else, in order not to destroy "backup.nc", you may want to use it again later for some reason.