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 <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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