Re: [Pw_forum] Calculation of transition dipole moment
Hi Huy Pham, Another option is to use epsilon.x. You can simply modify the epsilon.f90 and print dipole(3, nbnd, nbnd) Cheers On Tue, Feb 14, 2017 at 7:19 PM, Huy Pham wrote: > Dear QE users, > > I want to calculate the transition dipole moment between conduction and > valence bands for an isolated molecule using QE. I searched the forum but > didn't find much information. > Can anyone give me some suggestions? > > Thanks, > Huy > > -- > Huy Pham, PhD > Postdoctoral Researcher > Department of Chemistry and Biochemistry > University of California, San Diego > 9500 Gilman Drive > Urey Hall 4205 > La Jolla, CA 92093 > E-mail: > pchuy1...@gmail.com > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Calculation of transition dipole moment
Or you can get wave function for each bands, then write a code to calculate the dipoles. pw2casino option should give you humanly readable wave function. On Wed, Feb 15, 2017 at 10:31 AM, dario rocca wrote: > Dear Huy Pham, > I don't know if this is the easiest way but you could use the turboTDDFT > code > https://arxiv.org/pdf/1402.0486.pdf > If you use the davidson diagonalization and the option no_hxc=.true. you > will obtain as output some oscillator strengths which are > proportional to the transition dipole moments between Kohn-Sham valence > and conduction states. You will need to verify the units. > If no_hxc=.false. you obtain a similar quantity at the TDDFT level. In > this case conduction (and valence) bands are mixed together by Hartree-xc > effects in > the TDDFT kernel. > Best, > Dario > > On Wed, Feb 15, 2017 at 1:19 AM, Huy Pham wrote: > >> Dear QE users, >> >> I want to calculate the transition dipole moment between conduction and >> valence bands for an isolated molecule using QE. I searched the forum but >> didn't find much information. >> Can anyone give me some suggestions? >> >> Thanks, >> Huy >> >> -- >> Huy Pham, PhD >> Postdoctoral Researcher >> Department of Chemistry and Biochemistry >> University of California, San Diego >> 9500 Gilman Drive >> Urey Hall 4205 >> La Jolla, CA 92093 >> E-mail: >> pchuy1...@gmail.com >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Calculation of transition dipole moment
Dear Huy Pham, I don't know if this is the easiest way but you could use the turboTDDFT code https://arxiv.org/pdf/1402.0486.pdf If you use the davidson diagonalization and the option no_hxc=.true. you will obtain as output some oscillator strengths which are proportional to the transition dipole moments between Kohn-Sham valence and conduction states. You will need to verify the units. If no_hxc=.false. you obtain a similar quantity at the TDDFT level. In this case conduction (and valence) bands are mixed together by Hartree-xc effects in the TDDFT kernel. Best, Dario On Wed, Feb 15, 2017 at 1:19 AM, Huy Pham wrote: > Dear QE users, > > I want to calculate the transition dipole moment between conduction and > valence bands for an isolated molecule using QE. I searched the forum but > didn't find much information. > Can anyone give me some suggestions? > > Thanks, > Huy > > -- > Huy Pham, PhD > Postdoctoral Researcher > Department of Chemistry and Biochemistry > University of California, San Diego > 9500 Gilman Drive > Urey Hall 4205 > La Jolla, CA 92093 > E-mail: > pchuy1...@gmail.com > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] carrier lifetime, diffusion length, mobility
Dear Abdullah Yes you can calculate indirectly all this parameter's by using Boltztrap code. Boltztrap give you as output file ( carrier concentration, conductivity/carrier lifetime) so by using this equation [1] you can calculate carrier lifetime [1]:K.P.Ong, D.J.Singh, P.Wu, Phys. Rev. B 83 (2011) 115110. carrier lifetime=2.53*(10^-5)*(T^-1)*(n^(-1/3)) [1] were T:temperatur, n: carrier concentration. and if u want calculate mobility use this equation : mobility=conductivity/(charge elementaire*carrier concentration) i think if you have this parameters you can calculate diffusion length. *--- Hassan AHMOUMEquipe Physique de la Matière Condensée et Modélisation des sysèmes. (EPMCMS).Laboratoire Physique des Matériaux et Modélisation des Systèmes (LP2MS).Université Moulay Ismail- Faculté des Sciences de Meknès.BP 11201, Zitoune Meknès-MarocTel. +212 603-73-05-96* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Relaxing alpha U
Dear all,
I am trying to find the equilibrium lattice parameters of
metallic alpha Uranium from LDA+U calculations using 'vc-relax'. I started
with values close to the values obtained from other DFT studies, but it is
not converging even after 100 iterations. Also, i am not sure whether i
chose the right parameters for spin-orbit coupling (nspin=2, tot_mag=2).
Please let me know if i am missing something.
Thanks
Ajit
U
Uranium
&control
calculation = 'vc-relax'
restart_mode='from_scratch',
prefix='UraniumLDAVC',
tstress = .true.
tprnfor = .true.
pseudo_dir = './',
outdir='./'
etot_conv_thr=1.0E-4
forc_conv_thr=1.0E-3
/
&system
ibrav= 9,
celldm(1) = 5.325316810814
celldm(2) = 2.049741868141169
celldm(3) = 1.742041343325397
nat= 2, ntyp= 1,
nbnd=24
ecutwfc =50.0
smearing='mp'
degauss=0.02
lda_plus_u=.TRUE.
Hubbard_U(1)=3.66107
nspin=2
tot_magnetization=2
/
&electrons
electron_maxstep=100
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-5
/
&ions
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
press=0.01
/
ATOMIC_SPECIES
U 238.051 U.LDA-PW-paw.UPF
ATOMIC_POSITIONS {alat}
U 0.00 0.417311046418597 0.871020671662698
U 1.00 0.00 0.00
K_POINTS {automatic}
12 12 12 0 0 0
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[Pw_forum] wrong representation in phonon calculation with qe-6.0
Dear Dr. Lorenzo Paulatto and QE experts,
I have a question about phonon calculation with qe-6.0 for large unit cell.
Recently, I encountered
an error like "Error in routine set_irr_sym_new (1322): wrong representation"
in the phonon calculations
for two compounds, in which there are 64 and 70 atoms in the unit cells,
respectively. I searched the
PW_forum and found you have given a reply to this problem. As a temporary
workaround, you wrote
"you can fiddle a bit with the threshold at line 258 of PH/set_irr.f90", i.e.
(ABS(eigen(imode)) + ABS (eigen (jmode) )) < 1.d-4) ),
which is now at line 240 in qe-6.0. Beside above modification, do I need to
increase the threshold
value in 156-159 line in set_irr_sym.f90? Since this error comes from the
routine set_irr_sym.f90.
[ line 156 to line 159 in set_irr_sym.f90:
if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &
call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert) ]
Beside above temporary solution, is there a better one for this problem? I also
noticed that you mentioned
that you have a personalised version of the random_matrix routine, could you
please send a copy to me?
Your reply is very valuable to me, any help will be highly appreciated! Thanks
in advance!
Best wishes,
Miao Gao
Ningbo University, Zhejiang, China.
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[Pw_forum] GGA+U band structurs
Dear all, Both of "set_hubbard_l.f90" and also "tabd.f90" are working nicely for both scf and nscf runs after editing them for C and F atoms. Therefore, I could get the correction to the energy levels and magnetic comment using GGA+U. However, by executing bands.in to plot predicted GGA+U bands in desired paths, I have received this message: " Error in routine set_hubbard_l (1): pseudopotential not yet inserted"! F. Marsusi, Department of Physics, Amirkabir University of Technology.___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
