[Pw_forum] error with lelfield calculation

[Mahdi Faghih nasiri]

Dear pwscf users,
I'm now working the efield calculations.
(using version 4.2.1)
But in the process of calculation, my calculation stopped without error and before reach JOB DONE:

     Expectation value of exp(iGx):
 (-1.311108049268111E-002,2.553205397415558E-002)  0.866025556960993     
     Electronic Dipole per cell (Ry a.u.)   3.74622314107073     
     Ionic Dipole per cell (Ry a.u.)   30.9765335668615     
  error: translated G=  0.000000000000000E+000  0.000000000000000E+000
 -0.166625089238725       with crystal coordinates           0           0
          -1  corresponds to ng=           2  but G(ng)= -1.219317468251229E-006
  7.034544627257288E-007 -0.166625089250614     
  probably because G_par is NOT a reciprocal lattice vector 
  Possible choices as smallest  G_par:
  i=           1    G=  0.000000000000000E+000  0.000000000000000E+000
0.00E+00
  i=           2    G= -1.219317468251229E-006  7.034544627257288E-007
-0.166625089
  i=           3    G=  1.219317468251229E-006 -7.034544627257288E-007
0.166625089
  i=           4    G= -2.438634936502458E-006  1.406908925451458E-006
-0.333250179
.
.
.
  i=          48    G=  1.950907949201967E-005 -1.125527140361166E-005
2.666001428
  i=          49    G= -9.136384412797279E-006   2.30940629590281     
-1.333010461
  i=          50    G=  1.037269507922239E-005   2.30939504063141     



in 
     Expectation value of exp(iGx):



This is my input file:


 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                etot_conv_thr = 1.0E-8  , 
               forc_conv_thr = 1.0D-8 ,
               lelfield=.true.,
               nberrycyc=3,
                 outdir='/root/Desktop/QE/out/meidan',
                 pseudo_dir = '/root/Desktop/QE/ps',          
                tprnfor   = .true.
                tstress = .true.
 /
 &SYSTEM
                       ibrav = 4,
                    celldm(1) = 4.698537095 ,
                    celldm(3) = 6 ,
                         nat = 4,
                        ntyp = 3,
                      ecutwfc = 40 ,
                     ecutrho = 400 ,                                
 /
 &ELECTRONS
    diagonalization='david',
    conv_thr =  1.0d-8,
    mixing_beta = 0.5,
    startingwfc='random',
    efield_cart(1)=0.d0,
    efield_cart(2)=0.d0,
    efield_cart(3)=0.001d0,
               
 /
&IONS
                 ion_dynamics= 'damp'
                   
/
 &CELL
   cell_dynamics = 'damp-w' ,
   cell_factor = 2
 /
ATOMIC_SPECIES
B    10.811     B.pw91-n-van_ak.UPF
N    14.00674   N.pw91-van_ak.UPF
H    1.00794    H.pw91-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
B        1.255733397   0.724999963   7.4579879308935
N       -0.000003397   1.450000037   7.4579879308935
H        1.255733397   0.724999963   8.5579879308935
H       -0.000003397   1.450000037   8.5579879308935
K_POINTS {automatic}
10 10 1   0  0  0



What is wrong?
any help will be appreciate



 
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht, Iran.
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