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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