<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear pwscf users,<br>I'm now working the efield calculations.<br>(using version 4.2.1)<br>But in the process of calculation, my calculation stopped without error and before reach JOB DONE:<br><br> Expectation value of exp(iGx):<br> (-1.311108049268111E-002,2.553205397415558E-002) 0.866025556960993 <br> Electronic Dipole per cell (Ry a.u.) 3.74622314107073 <br> Ionic Dipole per cell (Ry a.u.) 30.9765335668615 <br> error: translated G= 0.000000000000000E+000 0.000000000000000E+000<br> -0.166625089238725 with crystal coordinates
0 0<br> -1 corresponds to ng= 2 but G(ng)= -1.219317468251229E-006<br> 7.034544627257288E-007 -0.166625089250614 <br> probably because G_par is NOT a reciprocal lattice vector <br> Possible choices as smallest G_par:<br> i= 1 G= 0.000000000000000E+000 0.000000000000000E+000<br>0.00E+00<br> i= 2 G= -1.219317468251229E-006 7.034544627257288E-007<br>-0.166625089<br> i= 3 G= 1.219317468251229E-006 -7.034544627257288E-007<br>0.166625089<br>
i= 4 G= -2.438634936502458E-006 1.406908925451458E-006<br>-0.333250179<br>.<br>.<br>.<br> i= 48 G= 1.950907949201967E-005 -1.125527140361166E-005<br>2.666001428<br> i= 49 G= -9.136384412797279E-006 2.30940629590281 <br>-1.333010461<br> i= 50 G= 1.037269507922239E-005 2.30939504063141 <br><br><br><br>in <br> Expectation value of exp(iGx):<br><br><br><br>This is my input file:<br><br><br> &CONTROL<br> calculation = 'vc-relax'
,<br> restart_mode = 'from_scratch' ,<br> etot_conv_thr = 1.0E-8 , <br> forc_conv_thr = 1.0D-8 ,<br> lelfield=.true.,<br> nberrycyc=3,<br> outdir='/root/Desktop/QE/out/meidan',<br> pseudo_dir = '/root/Desktop/QE/ps',
<br> tprnfor = .true.<br> tstress = .true.<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 4.698537095 ,<br> celldm(3) = 6 ,<br> nat =
4,<br> ntyp = 3,<br> ecutwfc = 40 ,<br> ecutrho = 400 , <br> /<br> &ELECTRONS<br> diagonalization='david',<br> conv_thr = 1.0d-8,<br> mixing_beta = 0.5,<br> startingwfc='random',<br> efield_cart(1)=0.d0,<br> efield_cart(2)=0.d0,<br>
efield_cart(3)=0.001d0,<br> <br> /<br>&IONS<br> ion_dynamics= 'damp'<br> <br>/<br> &CELL<br> cell_dynamics = 'damp-w' ,<br> cell_factor = 2<br> /<br>ATOMIC_SPECIES<br>B 10.811 B.pw91-n-van_ak.UPF<br>N 14.00674 N.pw91-van_ak.UPF<br>H 1.00794 H.pw91-van_ak.UPF<br>ATOMIC_POSITIONS (angstrom)<br>B 1.255733397 0.724999963 7.4579879308935<br>N -0.000003397 1.450000037
7.4579879308935<br>H 1.255733397 0.724999963 8.5579879308935<br>H -0.000003397 1.450000037 8.5579879308935<br>K_POINTS {automatic}<br>10 10 1 0 0 0<br><br><br><br>What is wrong?<br>any help will be appreciate</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span></span></div><div> </div><div>Mahdi Faghih nasiri<br>MSC,<br>Guilan
University,<br>Rasht, Iran.</div></div></body></html>