[Pw_forum] example lsda.in doesn't work

[Paolo Giannozzi]

You do not say which version you used and under which exact
conditions. All tests are run before a release.

P.
On Wed, 2013-06-05 at 10:01 -0500, Dongsheng Zhang wrote:
> Hi QE developers,
> 
> 
> I tried to use lsda.in under ../espresso/PW/tests and got the
> following error message:
> 
> iteration #  1     ecut=    24.00 Ry     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  6.5
> 
>      Magnetic moment per site:
>      atom:    1    charge:    9.2908    magn:   -0.0004    constr:
> 0.0000
> 
>      total cpu time spent up to now is        0.6 secs
> 
>      WARNING: integrated charge=    13.00000000, expected=
> 10.00000000
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
>      Error in routine electrons (1):
>      charge is wrong
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
>      stopping ...
> 
> 
> 
> I checked lsda.ref and found it was generated by  Program PWSCF
> v.4.99. Could anyone check what's wrong? Thanks.
> 
> 
> Dongsheng
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222