[Pw_forum] calculation crashes after reading charge density

Paolo Giannozzi giannozz at nest.sns.it
Tue Dec 19 15:31:54 CET 2006

On Dec 17, 2006, at 16:33 , Sergey Lisenkov wrote:

> I do have the following problem (it occurs only on ibm power4
> machine, code is pw 3.2.0). I am performing the atomic relaxation
> and calculations stop (due to timelimit of queue) after several
> successful bfgs steps. I resume calculation using new atomic
> coordinates and put " startingpot='file' " in my input file.

and restart='restart' ? I am not sure you are supposed to do this

> However, in this case the code crashed immediately

it is very hard to find what is wrong in such a case, unless this
behavior can be reproduced

>      The initial density is read from file :
>      intf.save/charge-density.xml
>      starting charge  640.36115, renormalised to  638.00000

this is very strange: it means that the charge written to file
was not correctly normalized, or that it was not correctly

Paolo Giannozzi, Democritos and University of Udine, Italy

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