[QE-users] Fwd: dipole moment

[Sabike Ghasemi]

From: "Sabike Ghasemi" <s.ghasemi at du.ac.ir> 
To: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org> 
Sent: Saturday, November 17, 2018 3:08:06 PM 
Subject: [QE-users] dipole moment 

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 = 3 
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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