[Pw_forum] Charge is wrong error

[Jing Yang]

In some cases, this indicates your pseudopotential is not good or initial configuration is wrong ... Try use a different pseudopotential then. 

Thanks, 
Jing Yang

> On Feb 24, 2017, at 1:11 AM, Sunetra Das <sunetra.das.88 at gmail.com> wrote:
> 
> Hello everybody
> I am getting wrong charge error as given below, in my output file: 
>     
>  WARNING: integrated charge=     6.02151254, expected=     6.00000000
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine electrons (1):
>      charge is wrong
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 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.
> I am using QE version 5.0.3. Also the error occurs after several iterations.
> I am copying my input file contents below:
> 
>  &CONTROL
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './tmp' ,
>                   pseudo_dir = '/home/sunetra/Desktop/In_qe/' ,
>                       prefix = 'In_vc-relax' ,
>                  lkpoint_dir = .true. ,
>                    verbosity = 'high' ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>                forc_conv_thr = 1.0D-2 ,
>                etot_conv_thr = 10.0D-10 ,
> 
>  /
>  &SYSTEM
>                        ibrav = 0,
>                          nat = 2,
>                         ntyp = 1,
>                      ecutwfc = 30 ,
>                         nbnd = 10,
>                  occupations = 'smearing' ,
>                      degauss = 0.06 ,
>                     smearing = 'gaussian' ,
>                    input_dft = 'PBE' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 3000,
>            scf_must_converge = .true. ,
>                     conv_thr = 1D-10 ,
>                  mixing_beta = 0.7 ,
>                  mixing_mode = 'plain' ,   
>                  mixing_ndim = 8 ,
>              diagonalization = 'cg' ,
>             diago_cg_maxiter = 3000 ,
>  /
>  &ions
>  /
>  &cell
>  /
> CELL_PARAMETERS Angstrom 
>      4.953665310    0.000000000    0.000000000 
>      2.476832660    4.290000000    0.000000000 
>      0.000000000    0.000000000   20.000000000 
> ATOMIC_SPECIES
>    In  114.81800  In.pbe-hgh.UPF 
> ATOMIC_POSITIONS Angstrom 
>    In      2.476832660    1.430000000    0.000000000    
>    In      4.953665310    2.860000000    0.000000000    
> K_POINTS automatic 
>   31 31 1   0 0 0 
> 
> Kindly can anyone please guide me in this matter? Thank you.
> Regards, 
> Sunetra Das
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170224/6d059f17/attachment.html>