[QE-users] Fwd: dipole moment of isolated water molecule

[Sabike Ghasemi]

From: "Sabike Ghasemi" <s.ghasemi at du.ac.ir> 
To: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org> 
Sent: Sunday, January 6, 2019 2:21:04 AM 
Subject: [QE-users] dipole moment of isolated water molecule 

hi all 
i calculated dipole moment of isolated water molecule with tefield keyword in qe.i gain it 1.7543 debye. it is approximately true.my input file and my output file is: 
&CONTROL 
calculation = "scf" 
dipfield = .TRUE. 
disk_io = "default" 
iprint = 1 
max_seconds = 8.64000e+04 
nstep = 100 
outdir = "./tmp3/" 
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 

/ 

&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 





scf correction = -0.00195330 Ry 
smearing contrib. (-TS) = -0.00000000 Ry 

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 

k = 0.0000 0.0000 0.0000 (168933 PWs) bands (ev): 

-25.1105 -13.2479 -8.9087 -7.0939 -1.0094 0.4990 0.6919 1.0874 

occupation numbers 
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 




but i want to calculate it with lelfield keyword.i did it but i can not calculate dipole moment on output. my input file an my output file is: 
&CONTROL 
calculation = "scf" 
disk_io = "default" 
iprint = 1 
max_seconds = 8.64000e+04 
nstep = 100 
outdir = "./tmp1/" 
prefix = "H2Otest" 
pseudo_dir = "./" 
restart_mode = "from_scratch" 
lelfield = .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 = "fixed" 


/ 

&ELECTRONS 
conv_thr = 1.00000e-06 
electron_maxstep = 200 
mixing_beta = 7.00000e-01 
startingpot = "atomic" 
startingwfc = "atomic+random" 
efield_cart(1)=0 
efield_cart(2)=0 
efield_cart(3)=0 
/ 

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 




iteration # 8 ecut= 130.00 Ry beta=0.70 
Davidson diagonalization with overlap 
ethr = 2.72E-08, avg # of iterations = 2.0 

negative rho (up, down): 0.440E-04 0.000E+00 

Expectation value of exp(iGx): ( 0.96343770108935156 ,-4.95423895159652799E-010) 1.0000000000000000 
Electronic Dipole per cell (Ry a.u.) -4.37438805080789534E-009 
Ionic Dipole per cell (Ry a.u.) 106.89905305190955 

Expectation value of exp(iGx): ( 0.95658203681270559 ,-1.22862243921356336E-008) 1.0000000000000000 
Electronic Dipole per cell (Ry a.u.) -1.09259753344957216E-007 
Ionic Dipole per cell (Ry a.u.) 106.89905305190956 

Expectation value of exp(iGx): ( 0.93308524925395397 ,-0.22457706743625960 ) 1.0000000000000000 
Electronic Dipole per cell (Ry a.u.) -2.0092106448539888 
Ionic Dipole per cell (Ry a.u.) 109.90826139532081 
Electronic Dipole on Cartesian axes 
1 -4.37438805080789534E-009 
2 -1.09259753344957216E-007 
3 -2.0092106448539888 
Ionic Dipole on Cartesian axes 
1 106.89905305190955 
2 106.89905305190956 
3 109.90826139532081 

total cpu time spent up to now is 382.4 secs 

End of self-consistent calculation 

can every body help me? 


best regards, 
sabikeghasemi,phd student in damghan university,iran 

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