<div dir="ltr"><div><div><div>Hi QE developers,<br><br></div>I tried to use <a href="http://lsda.in">lsda.in</a> under ../espresso/PW/tests and got the following error message:<br><br>iteration #  1     ecut=    24.00 Ry     beta=0.70<br>

     Davidson diagonalization with overlap<br>     ethr =  1.00E-02,  avg # of iterations =  6.5<br><br>     Magnetic moment per site:<br>     atom:    1    charge:    9.2908    magn:   -0.0004    constr:    0.0000<br><br>

     total cpu time spent up to now is        0.6 secs<br><br>     WARNING: integrated charge=    13.00000000, expected=    10.00000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>

     Error in routine electrons (1):<br>     charge is wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br><br></div>I checked lsda.ref and found it was generated by  Program PWSCF v.4.99. Could anyone check what's wrong? Thanks.<br>

<br></div>Dongsheng<br></div>