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
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