[Pw_forum] error: "ortho went bananas" in cp.x run

[Emine Kucukbenli]

Dear Bramha Pandey,
Besides Paolo's suggestions:

1.I would specifically add that atomic positions are in crystal  
coordinates by {crystal}
2.Update to the latest version of the code, or even SVN version,
since certain type of ultrasoft pseudopotentials were not treated  
correctly in cp until not that long ago.
3.Perform the same calculation with norm conserving pseudopotenials  
and let us know if anything changes.
ciao
emine kucukbenli,
postdoc, theos @ epfl, ch


Quoting Paolo Giannozzi <giannozz at democritos.it>:

> On Sat, 2012-12-08 at 19:33 +0530, Bramha Pandey wrote:
>
>> I am trying to run the cp.x for my LiInTe2 system. But always get a
>> error messages
>> >>>>
>>    from rhoofr: total integrated electronic density
>>    in g-space =         NaN   in r-space =        NaN
>>  %%%%%%%%%%%%%
>>      Error in routine  ortho (1):
>>       ortho went bananas
>
> this means that the iterative orthonormalization does not converge.
> Reduce the time step, or perform a few initial steps with 'gram-schmid'
> orthonormalization
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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