<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><br></div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Sabike Ghasemi" <s.ghasemi@du.ac.ir><br><b>To: </b>"Quantum Espresso users Forum" <users@lists.quantum-espresso.org><br><b>Sent: </b>Saturday, November 17, 2018 3:08:06 PM<br><b>Subject: </b>[QE-users] dipole moment<br></div><br><div data-marker="__QUOTED_TEXT__"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>hi all,<br></div><div>i am calculating dipole moment of water by pw.x.</div><div>i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in out put and relation them wit dipole. can i help me ?<br></div><div>input :<br></div><div>&CONTROL<br> calculation = "scf"<br> dipfield = .TRUE.<br> disk_io = "default"<br> iprint = 1<br> max_seconds = 8.64000e+04<br> nstep = 100<br> outdir = "./tmp1/"<br> prefix = "H2Otest"<br> pseudo_dir = "./"<br> restart_mode = "from_scratch"<br> tefield = .TRUE.<br> title = "H2Otest"<br> tprnfor = .TRUE.<br> verbosity = "high"<br>/<br><br>&SYSTEM<br> a = 10<br> degauss = 1.00000e-02<br> ecutrho = 520<br> ecutwfc = 130<br> ibrav = 1<br> nat = 3<br> ntyp = 2<br> occupations = "smearing"<br> smearing = "gaussian"<br> edir = 3<br> emaxpos = 0.9<br> eopreg = 0.2<br> eamp = 0.00000e+00<br>input_dft = "PBE"<br>vdw_corr = "Grimme-D2"<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-06<br> electron_maxstep = 200<br> mixing_beta = 7.00000e-01<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br><br>K_POINTS {automatic}<br> 3 3 3 0 0 0<br><br>ATOMIC_SPECIES<br>O 15.99940 O.pbe-rrkjus.UPF<br>H 1.00794 H.pbe-rrkjus.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>O 5 5 5<br>H 5 4.209 5.563<br>H 5 5.791 5.563<br></div><br><br><br><div>output:<br></div><div> <br><br> iteration # 6 ecut= 130.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> c_bands: 1 eigenvalues not converged<br> ethr = 7.81E-08, avg # of iterations = 6.6<br><br> negative rho (up, down): 0.438E-04 0.000E+00<br><br> Adding external electric field<br><br> Computed dipole along edir(3) : <br> Elec. dipole 0.0027 Ry au, 0.0068 Debye<br> Ion. dipole 0.0040 Ry au, 0.0101 Debye<br> Dipole 0.6902 Ry au, 1.7543 Debye<br> Dipole field 0.0013 Ry au<br><br> Potential amp. -0.0389 Ry<br> Total length 15.1178 bohr<br><br><br> total cpu time spent up to now is 152.0 secs<br><br> End of self-consistent calculation<br></div><br><br><br><div>best regards,<br></div><div>sabike ghasemi<br></div><div>phd student <br></div></div><br>_______________________________________________<br>users mailing list<br>users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users<br></div></div></body></html>