<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>In some cases, this indicates your pseudopotential is not good or initial configuration is wrong ... Try use a different pseudopotential then. <br><br>Thanks, </div><div id="AppleMailSignature">Jing Yang</div><div><br>On Feb 24, 2017, at 1:11 AM, Sunetra Das <<a href="mailto:sunetra.das.88@gmail.com">sunetra.das.88@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><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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