[Pw_forum] (no subject)

[Sunetra Das]

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 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 guide me in this matter. Thank you.
Regards,
Sunetra Das
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170224/d49cd209/attachment.html>