Hi QE users,
in order to calculate energies with the vdw functional, I have used
input_dft = 'vdW-DF'.
At the beginning of the output file, it is written:
Exchange-correlation = VDW-DF ( 1 4 4 0 1 0)
what do the ( 1 4 4 0 1 0) numbers mean?
Thanks !
--
A. Dávila
AG. Pehlke
Institu
Dear all,
I cannot find any documentation about vdw code. Please describe basic
approaches used for polarizability calculations.
Examples 33 and 34 illustrates how to use ph.x and vdw.x to calculate
polarizability of methane molecules. But results do not agree esecially for
static value. Which met
sults deviatingabout 20%
comparing to that of the full one(checked formethane and benzene)."cheers,emine
kucukbenli, SISSA, Italy ? ?
--- On Wed, 9/9/09, Olga Sedelnikova wrote:
From: Olga Sedelnikova
Subject: [Pw_forum] vdw
To: pw_forum at pwscf.org
Date: Wednesday, September 9, 2009, 12:53 PM
De
On Wed, 2009-09-09 at 16:53 +0700, Olga Sedelnikova wrote:
> Dear all,
>
> I cannot find any documentation about vdw code. Please describe basic
> approaches used for polarizability calculations.
> Examples 33 and 34 illustrates how to use ph.x and vdw.x to calculate
> polarizability of methane m
Nothing of interest for the general user, actually, but very useful
for debugging. They are the indices that define what functional is
actually used. DFT labels (e.g. vdW-DF) are translated into 6 indices:
exchange, correlation, gradient correction to exchange, to
correlation, non-local contributio
Hi, all
I have something not clear about the vdw-df implementation.
It is mentioned in the example that we'd better use revised pbe when using
the vdw-df, but "revPBE" itself is another xc-functional? What do we do now?
Do we write the input_dft="revPBE+vdW-DF2"?
or we do "revPBE" first and use
The revised PBE that should (perhaps) be used with vdW-DF is for exchange
only. The vdW-DF functional is strictly a correlation functional. So what
you really want is SLA (local exchange piece) PW (local correlation piece)
RPB (semi-local exchange piece) and VDW (non-local correlation piece). If
Never mind, I got it. Someone can delete the previous message.
Thank you!
Rui
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I think you can use revPBE to produce the PPs for using,and in your
calculation you can set the input_dft='vDW-DF',that's what the example
mean.Could you tell me where you find the information of the example?
Thanks.
Robin H
2011/7/28 DONG Rui
> Hi, all
>
> I have something not clear about the v
Hi Dear all
In my system Van der waals interaction play important role and I use
PBE-Ultrasoft pseudopotential in my system and dft_input="vdm-df2" ,
But my Result not good and Diagram of Energy via Distance have not
good Minimum.
Can help me please?
Bani Adam
Faculty of Science
Egypt
probably is just a typo in your massage but the god keyword is not vdm-df2 but
vdW-DF2
check you are using the latest version of the code... there was a problem at a
given point with the way the LDA part was added at a given point (basically it
was added twice...)
stefano
On 08/08/2012 09:18
Dear all,
i have been looking through the file Modules/funct.f90 and i have found
something which confuses me a little.
according to the file the vdw-df2 functional is "defined" as
"sla+pw+rpb+vdw2". however the corresponding reference (Lee et al., Phys.
Rev. B 82, 081101 (2010)) mentions that the
Hi, everything is ok in Modules/funct.f90 from QE-4.3.2. There is a typo in
the comment.
else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2
call set_dft_value (iexch, 0)
call set_dft_value (icorr, 4)
call set_dft_value (igcx, 13)
call set_dft_valu
Dear Quantum Espresso users,
We are modeling a system which needs the hybrid functional approach to be
correctly simulated. Next, we need to compute the Oxygen chemical potential,
and it has to be compared with the energy of the system. It is a fact that van
der Waals interactions are not neglig
Dear Valentina
In case you would like to consider the van der Waals interaction in the
system that you study you can try the Grimme's DFT-D2 method which was
implemented in q/e. In this method a semi-empirical dispersion potential is
added to the conventional Kohn-Sham DFT energy. In practice you
van der Waals with semi-empirical corrections a la Grimme
and PBE0, yes; van der Waals with non-local functionals
and PBE0 ... it should be possible: there is a complex
mechanism for naming XC functionals that should allow to
mix and match all functionals. Not sure that it makes
sense, though, no
Dear Valentina
I'm afraid that you can use the semiempirical Grimme's DFT-D2
correction only. AFAIK open shell systems, like oxygen molecules (If I
understand correctly your purpose), cannot be treated by using the
present ab initio implementation of VDW-DF, and the new XDM and TSVDW
imple
Dear Giuseppe,
Thank you very much for your answer.
Best regards
Valentina
Valentina Dellac?
Group Materials Labs
PA&CT - Virtual Analysis & Materials Modelling
Centro Ricerche Fiat S.C.p.A.
Sede legale e amministrativa: Strada Torino, 50
10043 Orbassano (TO), Italia
Tel +39 011 9083138
Fax +39
Dear Paolo,
Thank you very much for your answer.
Best regards
Valentina
Valentina Dellac?
Group Materials Labs
PA&CT - Virtual Analysis & Materials Modelling
Centro Ricerche Fiat S.C.p.A.
Sede legale e amministrativa: Strada Torino, 50
10043 Orbassano (TO), Italia
Tel +39 011 9083138
Fax +39 0
Dear all
Can any one guide me on how to do DFT-D (vander Wall correction)
calculations? What else i need to for these sort of calculations and which
pseudos must be used?
--
Best Regards
Muhammad Adnan Saqlain
QAU Islamabad
___
Pw_forum mailing list
Pw
Dear all,
I am trying to use input_dft='vdw-df2-c09' for an antiferromagnetic system.
&control
calculation= 'relax',
restart_mode= 'from_scratch' ,
pseudo_dir = '~/pseudo/' ,
outdir= 'tmp' ,
prefix= 'vdW-afm-NiCu'
verbo
hello Have the vdW functionals been implemented for spin-orbit calculations
in pw.x ?best regards___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Dear Adnan,
You can simply use vdw_corr = 'DFT-D' in &system in your input file. Most
of the time default parameters (e.g.london_s6 etc.) will suffice. It should
work with both norm conserving and ultra soft pseudo-potentials.
If it does not give desired results you can also use non local van der
W
Dear Mohammad
If I remember well the new formulation of open-shell vdwdf has been implemented
in the 5.2.1.or 5.3.0 version. I've performed satisfactory
calculations with vdw-df-c09 (but I've not tested vdw-df2-c09) on an open shell
molecule. It seems that you are using the 5.2.0 version. You m
Dear Giuseppe,
I tried the 5.3.0 version. It worked.
Thank you in advance,
Mohammad,
SCU
On Fri, Apr 22, 2016 at 6:28 PM, Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Mohammad
> If I remember well the new formulation of open-shell vdwdf has been
> implemented in the 5.2.1
Dear all,
I would like to study the interaction between 2 organic molecules (contains
O, H, and C atoms).
As the first step I relax
ed
the structure
(
using
dft-input= 'vdw-df' )
.
Using vdw-df we should use rev-pbe pseudopotential but
it seems that my results from blyp+vdw-df is better
Dear QE usersI am using QE-5.2. I wish to study the bilayers of transition
metal dichalcogenideswith vdW correction.How to optmize the separation distance
?What should i add in &system to take care of vdW ?Is there any specif choice
of PP or functional for vdW essential ?Can anyone explain how t
On Saturday, October 15, 2016 12:02:51 PM CEST Zara Nosh wrote:
> Using vdw-df we should use rev-pbe pseudopotential but
> it seems that my results from blyp+vdw-df is better that revpbe+vdw-df.
>
> Can we use blyp pseudopotentials with vdw-df?
Dear Zara,
Technically you can, but then you'll have
Dear all
I am trying to calculate the binding energy for DNA adsorption on 2D
sheets.I have done calculation by including vdW correction and simple PBE
calculation with Ultrasoft pseudopotential. While studying the adsorption
of the four nitrogen bases on the 2D surface I have observed that the
bin
Hello everyone,
I am new to Quantum Espresso and I am trying to calculate the phonons for
bilayer phosphorene.
Currently I am using Quantum Espresso 6.1 and I would like to know if I can
implement vdW corrections int his calculations.
Thank you
Gautam
GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIE
There are large changes in vdW functional part between version 4.3 and 4.3.1
or later. First, the vdW functional is put in GGA correlation part in
funct.f90 in 4.3, but in an independent part (non-local part) in funct.f90
in 4.3.1. Second, the ld1.x refuse to generate pseudo-potential for
functiona
Dear all
In the jungle of new dispersion corrected density functional (:-)) I was
looking for an ab-initio functional supporting open shell (nspin=2)
calculations. Does anybody have information on something new that I'm not aware
of (and that is NOT the semiempirical DFTD2 correction), which is
Dear all,
I was asked to take into considerations of vdW interactions and HSE type hybrid
functionals in my calculations. My system involves adsorption of
atoms/molecules on 2D monolayer with embedded 3d Mn atom. It was run using
DFT+U. Please I want to know if DFT+U and vdW interactions have be
Dear all,
I was asked to take into considerations of vdW interactions and HSE type hybrid
functionals in my calculations. My system involves adsorption of
atoms/molecules on 2D monolayer with embedded 3d Mn atom. It was run using
DFT+U. Please I want to know if DFT+U and vdW interactions have be
Dear AllI wish to study bilayers of transition metal di chalcogenides
considering vdW interaction too in addition to PBE. What should i add in my
input to perform this calculation.Best Wishes
-
Dr. Sohail AhmadAssistant Profes
Hi,I think that dynamical matrix calculations are currently compatible with vdW
functionals, both non local and DFT-D2.
There is a quite explanatory and detailed list of what ph.x can and cannot do
in the header of PHonon/PH/phonon.f90
Giovanni
> On 12 Dec 2017, at 22:37, Gautam Gaddemane wr
check the manual
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm580
'vdw_corr' in case you go for local correction or check 'input_dft' and
specify a non-local functional and don't forget to build the kernel. You
can find the functionals available commented in the source co
Dear pwscf user,
Recently, I calculated Bilayer graphene with vdw correction. In version of
4.3, the parameter of London can be set to 'true'
and then add vdw correction to Exc. In version of 5.1, more options can do it,
such as, 'grimmer-d2', 'dft-d'. However, many tests have been performed b
Dear QE users,
I am currently trying to calculate the adsorption energy of hydrogen on calcium
decorated graphene using the van der Waals functional. However, I could not
obtain convergence for my system. Prior to this, I calculated the adsorption
energy of hydrogen on the calcium decorated gra
Dear QE users,
I managed to resolve the issue below by switching from 'vdw-df' to 'vdw-df2'.
However, when I compared the binding energy of hydrogen for 'relax' and
'vc-relax', I noticed a considerable difference (vc-relax values were ~40%
lower than relax values) in energy values. In theory, t
In my experience, the London correction on DFT usually overestimates the
interaction so that lead to smaller distance. I suggest you use LDA or
functionals that include vdw corrections inside.
On Fri, 17 Oct 2014 18:56:05 +0800 (GMT+08:00), plgong
wrote:
> Dear pwscf user,
>Recently, I calcul
Please see some slides and an example (graphite) here:
http://www.fisica.uniud.it/~giannozz/Public/vdw.tar.gz
P.
On Fri, 2014-10-17 at 18:56 +0800, plgong wrote:
> Dear pwscf user,
>Recently, I calculated Bilayer graphene with vdw correction. In version of
> 4.3, the parameter of London can
understand why you set 'input_dft='Pz' but with
PBE fubction.
Best wishes
P. L. Gong
> -原始邮件-
> 发件人: "Paolo Giannozzi"
> 发送时间: 2014年10月17日 星期五
> 收件人: "PWSCF Forum"
> 抄送:
> 主题: Re: [Pw_forum] vdw correction for Bi-layer gra
Is the non-local correlation energy contribution to the total energy
displayed in the output when running vdW-DF calculations? I am using
version 5.1.
Thank You,
Keith Ray
Quantum Simulations Group
Lawrence Livermore National Laboratory
___
Pw_forum mai
Dear QE users,
Recently, i am doing simulations for Ar from low density to high density,
including VdW corrections with VdW-DF2 scheme. As i understand, the results
with VdW and without VdW should go to the same at high density. The present
results show that for the pressure, they are the same
Dear everyone,
I want to investigate the vdW systems with spin polarized calculations.
However, I found that the vdW functional is not implemented for spin
polarized calculations yet. It would be better if it will be supported in
the near future. Thank you.
Sincerely yours,
WANG
+--
Dear WANG Wei
the vdw-DF functional form is not defined for spin polarized system...
if you define, implement and test it, you could even get a nice
publication out of it. thank you.
stefano
Quoting WANG Wei :
> Dear everyone,
>
> I want to investigate the vdW systems with spin polarize
Dear stefano,
Thank you for your reply. That's OK.
WANG
On 27 April 2011 02:00, Stefano de Gironcoli wrote:
> Dear WANG Wei
> the vdw-DF functional form is not defined for spin polarized system...
> if you define, implement and test it, you could even get a nice
> publication out of it.
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli
wrote:
> Dear ?WANG Wei
> ? the vdw-DF functional form is not defined for spin po
Thank you for your advice, Deu. Yes, the non-local energy is independent the
spin density.
On 27 April 2011 12:34, Duy Le wrote:
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do th
the vdW energy depends on the local polarizability of the electron gas ..
does it depend on the spin density ? I would say so.
Is it taken into account in the current definition of vdw-DF ? I would
say no...
how is it implemented in GPAW ? just blindly or with some argument ?
stefano
On 04/27/201
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli
wrote:
> the vdW energy depends on the local polarizability of the electron gas .
Dear all,
I inquired Timo Thonhauser (now Wake Forest University), the main
character behind the vdW-DF functional implementation in Quantum
ESPRESSO, about the issue of the spin-polarized version of vdW-DF.
I'm reporting his opinion below:
"In general, at the moment there exists NO tru
On Fri, Apr 29, 2011 at 3:49 AM, Stefano de Gironcoli
wrote:
> Dear all,
>
> ? ? I inquired Timo Thonhauser (now Wake Forest ?University), the main
> character behind the vdW-DF functional implementation in Quantum
> ESPRESSO, ?about the issue of the spin-polarized version of vdW-DF.
>
> I'm repo
the non-local vdW contribution is included in the xc term. it is not
printed separately.
stefano
On 11/24/2014 11:50 PM, Keith Ray wrote:
Is the non-local correlation energy contribution to the total energy
displayed in the output when running vdW-DF calculations? I am using
version 5.1.
Th
Dear q-e community,
I found the discussion about spin polarized calculations using vdW in
2011, see http://qe-forge.org/pipermail/pw_forum/2011-April/094794.html
Since then there has been a little movement in the literature e.g. PRL
103, 063004; PRB 85, 245430; arXiv:1310.4104.
My question goes
Dear Martin Gmitra.
For spin-polarized calculation using DFT-D, using these commands in your
input file:
londonLOGICAL*Default:*.FALSE.
if .TRUE. compute semi-empirical dispersion term (DFT-D).
See S. Grimme, J. Comp. Chem. 27, 1787 (2006), and
V. Barone et al., J. Comp. Chem. 30, 934 (2009).
Dear PWSCF developers.
I want to evaluate the force from vdW interaction and
compare the DFT-D and vdW functional implemented in PWSCF.
Then, I saw the source code of mm_dispersion.f90, the implementation of
DFT-D.
I found in force_london in mm_dispersion Modules, a condition
IF (ata /= atb)
Dear Yukihiro Okuno,
I don't know about the mm_dispersion part, however, as far as I know,
reliable force&stress calculations with the vdW-DF are implemented in
the CVS version.
emine kucukbenli, phd student, sissa, italy
Quoting yukihiro_okuno at fujifilm.co.jp:
>
>
> And in CVS version of
Dear Yukihiro Okuno,
by symmetry the DFT-D contribution to the forces on atom na due to
its periodic images is zero.
As said previously forces and stress are implemented within vdW-DF.
Actually forces need no specific implementation as via
Hellmann-Feynman theorem only derivative
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