<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Hello everybody<br></div>I am getting wrong charge error as given below, in my output file: <br>    <br><b><i> WARNING: integrated charge=     6.02151254, expected=     6.00000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>     Error in routine electrons (1):<br>     charge is wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></i></b><div><div><div><br></div><div>I have checked the FAQ section of QE website where the solution is given as to use a gaussian smearing. I am using a gaussian smearing for my metallic system, still the error.<b><br></b></div><div>I am using QE version 5.0.3. Also the error occurs after several iterations.<br>I am copying my input file contents below:<br></div><div><b><br> &CONTROL<br>                 calculation = 'vc-relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './tmp' ,<br>                  pseudo_dir = '/home/sunetra/Desktop/In_qe/' ,<br>                      prefix = 'In_vc-relax' ,<br>                 lkpoint_dir = .true. ,<br>                   verbosity = 'high' ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br>               forc_conv_thr = 1.0D-2 ,<br>               etot_conv_thr = 10.0D-10 ,<br><br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                         nat = 2,<br>                        ntyp = 1,<br>                     ecutwfc = 30 ,<br>                        nbnd = 10,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.06 ,<br>                    smearing = 'gaussian' ,<br>                   input_dft = 'PBE' ,<br> /<br> &ELECTRONS<br>            electron_maxstep = 3000,<br>           scf_must_converge = .true. ,<br>                    conv_thr = 1D-10 ,<br>                 mixing_beta = 0.7 ,<br>                 mixing_mode = 'plain' ,   <br>                 mixing_ndim = 8 ,<br>             diagonalization = 'cg' ,<br>            diago_cg_maxiter = 3000 ,<br> /<br> &ions<br> /<br> &cell<br> /<br>CELL_PARAMETERS Angstrom <br>     4.953665310    0.000000000    0.000000000 <br>     2.476832660    4.290000000    0.000000000 <br>     0.000000000    0.000000000   20.000000000 <br>ATOMIC_SPECIES<br>   In  114.81800  In.pbe-hgh.UPF <br>ATOMIC_POSITIONS Angstrom <br>   In      2.476832660    1.430000000    0.000000000    <br>   In      4.953665310    2.860000000    0.000000000    <br>K_POINTS automatic <br>  31 31 1   0 0 0 <br><br></b></div><div>Kindly can anyone please guide me in this matter? Thank you.<br></div><div>Regards, <br></div><div>Sunetra Das<br></div></div></div></div>
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