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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222