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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/659d2d43/attachment.html