[Pw_forum] Error with berry phase
kucukben at sissa.it
Fri Jun 3 00:36:38 CEST 2011
Dear Swapnil Chandratre,
That is a flag that I have recently added to keep track of
non-periodic boundary-corrections (assume_isolated flag). The new
version of the code writes and reads the type of correction from data
file. However I havent considered the possibility of
restarting/post-processing from a data file written by an older
version (my bad, apologies, it is corrected in the svn version ). This
should be why you are getting that error message.
Can you please check whether you are using different versions at
different stages of your calculations or not?
emine kucukbenli, phd student, sissa, italy
Quoting swapnil chandratre <swapnil.chandratre at gmail.com>:
> No, I dont think that would be the case.I am trying to do something similar
> to the example 10 in the manual but with different structure,so I first
> perform scf and then read data from there to perform the berry phase nscf
> run. I dont think that the version are different.
> On Thu, Jun 2, 2011 at 3:11 PM, Paolo Giannozzi
> <giannozz at democritos.it>wrote:
>> On Jun 2, 2011, at 20:17 , swapnil chandratre wrote:
>> > I receive the following error, when I run the nscf script
>> "nscf script"?
>> > after completing the scf run.
>> > [...]
>> > # Dat not found
>> > name=NON-PERIODIC_CELL_CORRECTION
>> are you rtying to restart from a data file written by a previous
>> version of the code?
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Swapnil Chandratre
> Graduate Student
> Dept. of Mechanical Engineering,
> University of Houston,
> Houston, TX
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