[Pw_forum] question on the lplot_drho variable of turbo_davidson
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Fri Jan 29 16:52:38 CET 2016
Dear Giovanni
> Qualitatively I think this lplot_drho is what you are looking for, as long
> as you can make sure that the frequency of excitation at which you plot the
> response density is corresponding to the excitation you are aiming at.
Ok, thanks. I 'm going to give it a try and see what happens. But I'm already facing myself with some problems:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 25
from davcio : error # 20
error while writing from file "/home/mattioligi/cocat/test_tddft/5.2.1/l0/run/tmp/l0.d0psi.326"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 21
from davcio : error # 20
error while writing from file "/home/mattioligi/cocat/test_tddft/5.2.1/l0/run/tmp/l0.d0psi.322"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from davcio : error # 20
error while writing from file "/home/mattioligi/cocat/test_tddft/5.2.1/l0/run/tmp/l0.d0psi.31"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
this is my input file, if you want to give advice. I'm running on a 32 cores/64 GB machine, so I hope this is not a RAM problem because the test
molecule I'm investigating is relatively small (42 atoms in a 40 a.u.^3 box with US pseudopotentials and 40/320 Ry cutoffs. I can send you further
details, if you need them).
&lr_input
prefix="l0",
outdir='/home/mattioligi/cocat/test_tddft/5.2.1/l0/run/tmp/',
restart=.false.
/
&lr_dav
num_eign=1
num_init=2
num_basis_max=20
residue_conv_thr=1.0E-4
start=0.0
finish=1.0
step=0.0002
broadening=0.005
reference=0.1
p_nbnd_occ=10
p_nbnd_virt=10
lplot_drho=.true.
poor_of_ram=.false.
poor_of_ram2=.false.
/
> I
> did not see anything strange that the response density is symmetric
> containing both negative and positive part.
Neither I in the case of a symmetric water molecule. I was only trying to say that the plotted quantity could not be the total density of the S1*
state because it contains a negative and a positive part. In a "naif" view I would say that if a given electronic transition is almost totally
projected on the HOMO-->LUMO vector, then the lplot_drho plot should show charge depletion on the HOMO and charge accumulation on the LUMO.
> Besides, can you tell me where did you find the h2o-plotrho example?
I've found it here, after manual unpacking of tddfpt-5.2.1.tar.gz
~/Espresso/5.2.1/TDDFPT/Examples
Thank you again for your help!
Best Wishes
Giuseppe
On Thursday, January 28, 2016 02:17:22 PM xiaochuan Ge wrote:
> Dear Giuseppe,
>
> Qualitatively I think this lplot_drho is what you are looking for, as long
> as you can make sure that the frequency of excitation at which you plot the
> response density is corresponding to the excitation you are aiming at. I
> did not see anything strange that the response density is symmetric
> containing both negative and positive part. Why do you think it is wired?
> Besides, can you tell me where did you find the h2o-plotrho example?
>
> Best,
>
> ===================
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory
> ===================
>
> On 28 January 2016 at 11:20, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it
>
> > wrote:
> >
> >
> > Dear All
> > What is exactly the "response charge-density at each resonance" which can
> > be calculated with turbo_davidson.x? Let me rephrase the question in another
> > way: I want to calculate the charge displacement between the S0 (ground
> > state) and S1* (first singlet excited state) of a given molecule. So I need
> > the
> > total charge density of S0 (easy to compute with pp.x) and the total
> > charge density of S1*. I do not know how to compute the latter quantity. I
> > was
> > wondering whether lplot_drho=true plots such a quantity, but I believe it
> > does not, because the h2o-plotrho example produces a cube file containing a
> > symmetric positive and negative charge distribution. Or is this lplot_drho
> > result exactly what I'm looking for?
> > Please enlighten me and thank you in advance.
> > Giuseppe
> >
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et égaux en droits. Les distinctions sociales
> > ne peuvent être fondées que sur l'utilité commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la liberté,
> > la propriété, la sûreté et la résistance à l'oppression.
> > ********************************************************
> >
> > Giuseppe Mattioli
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > v. Salaria Km 29,300 - C.P. 10
> > I 00015 - Monterotondo Stazione (RM), Italy
> > Tel + 39 06 90672836 - Fax +39 06 90672316
> > E-mail: <giuseppe.mattioli at ism.cnr.it>
> > http://www.ism.cnr.it/english/staff/mattiolig
> > ResearcherID: F-6308-2012
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM), Italy
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
More information about the users
mailing list