hi all, i am calculating dipole moment of water by pw.x. 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 ? input : &CONTROL calculation = "scf" dipfield = .TRUE. disk_io = "default" iprint = 1 max_seconds = 8.64000e+04 nstep = 100 outdir = "./tmp1/" prefix = "H2Otest" pseudo_dir = "./" restart_mode = "from_scratch" tefield = .TRUE. title = "H2Otest" tprnfor = .TRUE. verbosity = "high" /
&SYSTEM a = 10 degauss = 1.00000e-02 ecutrho = 520 ecutwfc = 130 ibrav = 1 nat = 3 ntyp = 2 occupations = "smearing" smearing = "gaussian" edir = 1 emaxpos = 0.9 eopreg = 0.2 eamp = 0.00000e+00 input_dft = "PBE" vdw_corr = "Grimme-D2" / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 7.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 3 3 3 0 0 0 ATOMIC_SPECIES O 15.99940 O.pbe-rrkjus.UPF H 1.00794 H.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} O 5 5 5 H 5 4.209 5.563 H 5 5.791 5.563 output: iteration # 6 ecut= 130.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.81E-08, avg # of iterations = 6.6 negative rho (up, down): 0.438E-04 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0027 Ry au, 0.0068 Debye Ion. dipole 0.0040 Ry au, 0.0101 Debye Dipole 0.6902 Ry au, 1.7543 Debye Dipole field 0.0013 Ry au Potential amp. -0.0389 Ry Total length 15.1178 bohr total cpu time spent up to now is 152.0 secs End of self-consistent calculation best regards, sabike ghasemi phd student
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