[QE-users] phonon calculation : Vibrational frequency with no-intensity
Abdulla Bin Afif
abdulla.binafif at ntnu.no
Sat May 9 10:23:33 CEST 2020
Dear Paolo and QE friends,
Thanks for the reply.
In my organometallic molecule /compound , TMA (trimethylealuminum ), as there is metal Al at the centre, I cannot put epsil=true, the code stops (as its defined only for insulators).
Effective charges are calculated only when both trans and epsil are true.
I am not sure, how to move forward.
I am a beginner, if someone can share the input files for vibration calculations on a compound with a metal that would be great.
Thanks and Regards,
Abdulla Bin Afif
From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Paolo Giannozzi
Sent: Tuesday, May 5, 2020 9:45 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] phonon calculation : Vibrational frequency with no intensity
On Tue, May 5, 2020 at 9:32 PM Abdulla Bin Afif <abdulla.binafif at ntnu.no<mailto:abdulla.binafif at ntnu.no>> wrote:
Reading Dynamical Matrix from file dmat.TMA
...Force constants read
...epsilon and Z* not read (not found on file)
here is the answer: no effective charges (epsil=.true. in the phonon input, ONLY FOR INSULATORS), no IR activity
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
Hi QE community ,
I am trying to calculate IR vibration frequency modes of TMA (trimethylaluminum ) organometallic, I am getting the frequency values but not the intensity. The procedure works well for CO2 molecule, where I can see both vibrational frequency and intensity. I am not sure why it doesn’t work for TMA, I tried changing the, 1. Occupations, from Gaussian to fixed in scf , 2. Epsil to true in ph.x , 3. Changed the k points, but it doesn’t work.
The steps I am doing are, 1. Scf, 2. Ph.x 3. dynmat.x
Pw. In
&CONTROL
calculation = 'scf',
outdir = '.',
prefix = 'calc',
pseudo_dir = '.',
tprnfor = .true.,
tstress = .true.,
/
&SYSTEM
degauss = 0.00734986475817d0,
ecutrho = 367.493237909d0,
ecutwfc = 36.7493237909d0,
ibrav=0,
nat = 13,
ntyp = 3,
occupations = 'fixed',
smearing = 'cold',
input_dft='PBE',
/
&ELECTRONS
diagonalization='david',
conv_thr=7.34986475817e-07,
mixing_mode='plain',
electron_maxstep=100,
mixing_beta=0.7d0,
/
CELL_PARAMETERS angstrom
15.000000000 0.0000000000 0.0000000000
0.0000000000 15.000000000 0.0000000000
0.0000000000 0.0000000000 15.000000000
ATOMIC_SPECIES
Al 26.98154 Al.UPF,
C 12.011 C.UPF,
H 1.00794 H.UPF,
ATOMIC_POSITIONS {crystal}
Al 0.5344800000 0.5466800000 0.5342700000
C 0.4242100000 0.6103500000 0.5344500000
C 0.6447600000 0.6103500000 0.5344500000
C 0.5344800000 0.4193500000 0.5344500000
H 0.4032300000 0.6226500000 0.4659700000
H 0.3735600000 0.5709800000 0.5685900000
H 0.4329000000 0.6737500000 0.5688800000
H 0.6657400000 0.6222700000 0.6029900000
H 0.6954000000 0.5711800000 0.5000900000
H 0.6360700000 0.6739400000 0.5003700000
H 0.5343200000 0.3950300000 0.4659700000
H 0.5939000000 0.3951800000 0.5685900000
H 0.4752400000 0.3951800000 0.5688800000
K_POINTS (automatic)
1 1 1 0 0 0
Ph.in
Normal modes for TMA
&inputph
tr2_ph=1.0d-12,
prefix='calc',
amass(1)=26.98,
amass(2)=12.011,
amass(3)=1.00794,
outdir='./'
trans=.true.,
asr=.true.,
fildyn='dmat.TMA'
/
0.0 0.0 0.0
dm.in
& input fildyn='dmat.TMA', asr='zero-dim' /
dm.out
Program DYNMAT v.6.4.1 starts on 5May2020 at 12:27:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 24 processor cores
Number of MPI processes: 24
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 24
Reading Dynamical Matrix from file dmat.TMA
...Force constants read
...epsilon and Z* not read (not found on file)
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.000000E+00
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 3.710913E-01
A direction for q was not specified:TO-LO splitting will be absent
Polarizability (A^3 units)
multiply by 1.000000 for Clausius-Mossotti correction
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 -498.14 -14.9339 0.0000
2 -439.13 -13.1647 0.0000
3 -414.02 -12.4119 0.0000
4 -343.48 -10.2972 0.0000
5 -273.35 -8.1950 0.0000
6 -226.68 -6.7958 0.0000
7 -120.77 -3.6206 0.0000
8 -4.54 -0.1361 0.0000
9 -1.61 -0.0482 0.0000
10 -1.02 -0.0307 0.0000
11 1.26 0.0377 0.0000
12 7.19 0.2154 0.0000
13 74.46 2.2324 0.0000
14 220.15 6.5999 0.0000
15 411.75 12.3439 0.0000
16 529.26 15.8669 0.0000
17 611.01 18.3177 0.0000
18 646.47 19.3806 0.0000
19 673.65 20.1955 0.0000
20 751.68 22.5349 0.0000
21 792.17 23.7485 0.0000
22 1061.21 31.8144 0.0000
23 1077.23 32.2945 0.0000
24 1091.77 32.7305 0.0000
25 1337.17 40.0873 0.0000
26 1338.69 40.1330 0.0000
27 1345.59 40.3398 0.0000
28 1346.59 40.3699 0.0000
29 1358.78 40.7352 0.0000
30 1366.21 40.9581 0.0000
31 2858.21 85.6871 0.0000
32 2944.10 88.2618 0.0000
33 3077.75 92.2687 0.0000
34 3170.75 95.0567 0.0000
35 3178.78 95.2974 0.0000
36 3181.27 95.3721 0.0000
37 3186.56 95.5307 0.0000
38 3190.00 95.6339 0.0000
39 3195.97 95.8129 0.0000
DYNMAT : 0.15s CPU 0.54s WALL
This run was terminated on: 12:27:40 5May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Thanks and Regards,
Abdulla Bin Afif
Ph.D. Candidate
Norwegian University of Science and Technology (NTNU)
MTP - Department of Mechanical and Industrial Engineering
Richard Birkelandsvei 2b
NO-7491 Trondheim. Norway
Email: abdulla.binafif at ntnu.no<mailto:abdulla.binafif at ntnu.no>
Mobil: +47 41348358
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200509/3464f0cd/attachment.html>
More information about the users
mailing list