[Pw_forum] example lsda.in doesn't work

Dongsheng Zhang zhdsheng21 at gmail.com
Wed Jun 5 17:01:40 CEST 2013

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130605/659d2d43/attachment.html>

More information about the users mailing list