<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>Sunday, January 6, 2019 2:21:04 AM<br><b>Subject: </b>[QE-users] dipole moment of isolated water molecule<br></div><br><div data-marker="__QUOTED_TEXT__"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>hi all</div><div>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:</div><div><div>&CONTROL</div><div> calculation = "scf"</div><div> dipfield = .TRUE.</div><div> disk_io = "default"</div><div> iprint = 1</div><div> max_seconds = 8.64000e+04</div><div> nstep = 100</div><div> outdir = "./tmp3/"</div><div> prefix = "H2Otest"</div><div> pseudo_dir = "./"</div><div> restart_mode = "from_scratch"</div><div> tefield = .TRUE.</div><div> title = "H2Otest"</div><div> tprnfor = .TRUE.</div><div> verbosity = "high"</div><div>/</div><br><div>&SYSTEM</div><div> a = 10</div><div> degauss = 1.00000e-02</div><div> ecutrho = 520</div><div> ecutwfc = 130</div><div> ibrav = 1</div><div> nat = 3</div><div> ntyp = 2</div><div> occupations = "smearing"</div><div> smearing = "gaussian"</div><div> edir = 3</div><div> emaxpos = 0.9</div><div> eopreg = 0.2</div><div> eamp = 0.00000e+00</div><br><div>/</div><br><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> electron_maxstep = 200</div><div> mixing_beta = 7.00000e-01</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><br><div>K_POINTS {automatic}</div><div> 3 3 3 0 0 0</div><br><div>ATOMIC_SPECIES</div><div>O 15.99940 O.pbe-rrkjus.UPF</div><div>H 1.00794 H.pbe-rrkjus.UPF</div><br><div>ATOMIC_POSITIONS {angstrom}</div><div>O 5 5 5</div><div>H 5 4.209 5.563</div><div>H 5 5.791 5.563</div><br><br><br><br><br><div><div> scf correction = -0.00195330 Ry</div><div> smearing contrib. (-TS) = -0.00000000 Ry</div><br><div> iteration # 6 ecut= 130.00 Ry beta=0.70</div><div> Davidson diagonalization with overlap</div><div> c_bands: 1 eigenvalues not converged</div><div> ethr = 7.81E-08, avg # of iterations = 6.6</div><br><div> negative rho (up, down): 0.438E-04 0.000E+00</div><br><div> Adding external electric field</div><br><div> Computed dipole along edir(3) : </div><div> Elec. dipole 0.0027 Ry au, 0.0068 Debye</div><div> Ion. dipole 0.0040 Ry au, 0.0101 Debye</div><div> Dipole 0.6902 Ry au, <span style="background-color: rgb(255, 255, 0);"> 1.7543 Debye</span></div><div> Dipole field 0.0013 Ry au</div><br><div> Potential amp. -0.0389 Ry</div><div> Total length 15.1178 bohr</div><br><br><div> total cpu time spent up to now is 152.0 secs</div><br><div> End of self-consistent calculation</div><br><div> k = 0.0000 0.0000 0.0000 (168933 PWs) bands (ev):</div><br><div> -25.1105 -13.2479 -8.9087 -7.0939 -1.0094 0.4990 0.6919 1.0874</div><br><div> occupation numbers </div><div> 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000</div><br><br><br><br><div>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:</div><div><div>&CONTROL</div><div> calculation = "scf"</div><div> disk_io = "default"</div><div> iprint = 1</div><div> max_seconds = 8.64000e+04</div><div> nstep = 100</div><div> outdir = "./tmp1/"</div><div> prefix = "H2Otest"</div><div> pseudo_dir = "./"</div><div> restart_mode = "from_scratch"</div><div> lelfield = .true.</div><div> title = "H2Otest"</div><div> tprnfor = .TRUE.</div><div> verbosity = "high"</div><div>/</div><br><div>&SYSTEM</div><div> a = 10</div><div> degauss = 1.00000e-02</div><div> ecutrho = 520</div><div> ecutwfc = 130</div><div> ibrav = 1</div><div> nat = 3</div><div> ntyp = 2</div><div> occupations = "fixed"</div><div> </div><br><br><div>/</div><br><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> electron_maxstep = 200</div><div> mixing_beta = 7.00000e-01</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div><span style="white-space: pre;"> </span>efield_cart(1)=0</div><div><span style="white-space: pre;"> </span>efield_cart(2)=0</div><div><span style="white-space: pre;"> </span>efield_cart(3)=0</div><div>/</div><br><div>K_POINTS {automatic}</div><div> 3 3 3 0 0 0</div><br><div>ATOMIC_SPECIES</div><div>O 15.99940 O.pbe-rrkjus.UPF</div><div>H 1.00794 H.pbe-rrkjus.UPF</div><br><div>ATOMIC_POSITIONS {angstrom}</div><div>O 5 5 5</div><div>H 5 4.209 5.563</div><div>H 5 5.791 5.563</div><br><br><br><div><br><div> iteration # 8 ecut= 130.00 Ry beta=0.70</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.72E-08, avg # of iterations = 2.0</div><br><div> negative rho (up, down): 0.440E-04 0.000E+00</div><br><div> Expectation value of exp(iGx): ( 0.96343770108935156 ,-4.95423895159652799E-010) 1.0000000000000000 </div><div> Electronic Dipole per cell (Ry a.u.) -4.37438805080789534E-009</div><div> Ionic Dipole per cell (Ry a.u.) 106.89905305190955 </div><br><div> Expectation value of exp(iGx): ( 0.95658203681270559 ,-1.22862243921356336E-008) 1.0000000000000000 </div><div> Electronic Dipole per cell (Ry a.u.) -1.09259753344957216E-007</div><div> Ionic Dipole per cell (Ry a.u.) 106.89905305190956 </div><br><div> Expectation value of exp(iGx): ( 0.93308524925395397 ,-0.22457706743625960 ) 1.0000000000000000 </div><div> <span style="background-color: rgb(255, 255, 0);"> Electronic Dipole per cell (Ry a.u.) -2.0092106448539888 </span></div><div><span style="background-color: rgb(255, 255, 0);"> Ionic Dipole per cell (Ry a.u.) 109.90826139532081 </span></div><div>Electronic Dipole on Cartesian axes</div><div> 1 -4.37438805080789534E-009</div><div> 2 -1.09259753344957216E-007</div><div> 3 -2.0092106448539888 </div><div>Ionic Dipole on Cartesian axes</div><div> 1 106.89905305190955 </div><div> 2 106.89905305190956 </div><div> 3 109.90826139532081 </div><br><div> total cpu time spent up to now is 382.4 secs</div><br><div> End of self-consistent calculation</div></div></div></div></div><br><div>can every body help me?</div><br><br><div>best regards,</div><div>sabikeghasemi,phd student in damghan university,iran</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>