dear Ari Thank you very much for your help. I never forget your tone. This was what I wanted.
sabike ghasemi,phd student in Damghan university,IRAN ----- Original Message ----- From: "Ari P Seitsonen" <ari.p.seitso...@iki.fi> To: "Quantum Espresso users Forum" <users@lists.quantum-espresso.org> Sent: Monday, November 19, 2018 8:02:01 PM Subject: Re: [QE-users] dipole moment Dear Sabike, [your affiliation please?] If I understand correctly your question, looking in the code in 'add_efield.f90': ... tot_dipole = -el_dipole + ion_dipole ... IF ( iverbosity > 0 ) THEN WRITE( stdout, '(8X,"Elec. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) & el_dipole, (el_dipole*au_debye) WRITE( stdout, '(8X,"Ion. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) & ion_dipole, (ion_dipole*au_debye) END IF WRITE( stdout, '(8X,"Dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) & (tot_dipole* (omega/fpi)), ((tot_dipole* (omega/fpi))*au_debye) WRITE( stdout, '(8x,"Dipole field ", 1F15.4," Ry au, ")') tot_dipole Do those lines help? So something like "Dipole = (-el_dipole + ion_dipole) * volume / (4 pi)". Was this what you were looking for? Greetings from Lviv, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Sat, 17 Nov 2018, Sabike Ghasemi wrote: > 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 > > _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users