[Pw_forum] error in relaxation

madhura at jncasr.ac.in madhura at jncasr.ac.in
Mon Mar 24 04:36:31 CET 2008

Thanks Paolo.
I will use the latest version.
But may I know what was that bug about? Since I have run all other similar
calculations with this version and would like to know why only for single
system ran into this problem.
Also just for one system if I use different version what about the
numerical errors introduced? Can I compare the data without worrying about

Madhura Marathe,
Ph.D. Student,
JNCASR, Bangalore.

> On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
>>  I am using version 3.2 of package to perform surface calculations.
> you should as a strict minumum use 3.2.3, that contains many bug fixes
>>      lsda relaxation :  a final configuration with zero
>>                         absolute magnetization has been found
>>      the program is checking if it is really the minimum energy
>> structure
>> by performing a new scf iteration without any "electronic" history
>> --
>> And the job stops till the run time limit is over, even when restarted,
>> it
>> gives the same message and nothing happens again till run time gets
>> over.
>> Is it going in some kind of infinite loop or something?
> it is a bug that has already been fixed, probably in the cvs version
> Paolo
> --
> Paolo Giannozzi, Democritos and Udine University
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