[Pw_forum] errors about scf under electric field

[H*X]

Dear all,
   When I do scf calculation for a heterostructure under uniform electric field, some errors happen like this:
    error: translated G=   0.0000000000000000        0.0000000000000000      -0.16632008215422314       with crystal coordinates           0           0          -1  corresponds to ng=           2  but G(ng)=  1.23675197907768515E-003  1.89320903593482573E-004 -0.16632880027651620     

  probably because G_par is NOT a reciprocal lattice vector




  The scf.in file is as following; 
 &CONTROL

     calculation = 'scf',

     outdir = '//data/'

     pseudo_dir = '//qe-6.0/pseudo',

     lelfield=.true.,

     nberrycyc=3,

     prefix = '***'

/

&SYSTEM

     ibrav = 0,

     nat = 28,

     ntyp = 3,

     ecutwfc = 70.0,

     ecutrho = 280

/

&ELECTRONS

  conv_thr    = 1.D-6,

  mixing_beta = 0.5D0,

  startingwfc='random',

  efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.02d0

/

ATOMIC_SPECIES

    *     1.0     *.pbe-mt_fhi.UPF

    **     1.0     **.pbe-mt_fhi.UPF

    ***      1.0   ***.pbe-mt_fhi.UPF

CELL_PARAMETERS angstrom

   4.400590572   0.000095338   0.032721075

   0.000033188  13.128073302   0.014943051

   0.182165326   0.028428174  26.459295624

ATOMIC_POSITIONS crystal

*        0.581086857  -0.004903724   0.095495745

*        0.579315057   0.243680089   0.098466633

*        0.581283848   0.492423122   0.094592033

*        0.581843824   0.743729194   0.092223582

*        0.411717177  -0.009302323   0.176533231

*        0.412121835   0.243893804   0.179580443

&*        0.412137506   0.495982443   0.175657280

*        0.411606950   0.742791885   0.173384601

*        0.074684206   0.116988808   0.178214167

*        0.073716780   0.370460885   0.177455665

*        0.069524209   0.619511392   0.172426598

*        0.069810965   0.866487173   0.173127017

*       -0.079894165   0.119685577   0.097277232

*       -0.079785176   0.367682455   0.096481848

*       -0.081432153   0.617913892   0.091200597

*       -0.080767965   0.869601279   0.091867617

*       0.090496586   0.249737876   0.404898175

*       0.090089714   0.582274289   0.404428258

*       0.090271532   0.918129483   0.404526570

*       0.602472490   0.084681141   0.297657979

*       0.600918028   0.416090605   0.298237510

*       0.592586348   0.750695853   0.300513866

*       0.530383586   0.083674416   0.401028959

*       0.529366318   0.416513642   0.401470735

*       0.525080269   0.750070682   0.403762565

*       0.039360326   0.250522574   0.302456207

*       0.037066952   0.583842241   0.301570174

*       0.036938095   0.917141248   0.301752712

K_POINTS {automatic}

15 5 1  0  0  0

 
    Who could give me some help? I am looking forward to your reply. Thanks a lot in advance!


Best regard,
             Xin He




 School of intelligent manufacturing, Sichuan University of Arts and Science
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