From: "Sabike Ghasemi" <[email protected]> To: "Quantum Espresso users Forum" <[email protected]> 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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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