Dear Prof. Peter Blaha
Thank you very much for your valuable answer to me.
What kind of change do you expect ? You already have ELF=1 in the
Ce-4f region.>> I expected that the ELF of Ce atoms changes before and
after using the Hubbard parameter as the density of states of these
correlated
What kind of change do you expect ? You already have ELF=1 in the Ce-4f
region.
If at all, the change should be on the Ce atom. So make a detailed plot
of ELF around a Ce atom and not a plot with so many atoms in the plane.
Also adjust the scale (finer scale only around one). Maybe you can
Dear all
In the next step of my calculations, I would like to compare the results of
ELF using PBE-GGA and PBE-GGA+U (Ueff=0.404 Ryd for Ce atoms) for the
antiferromagnetic CeIn3. I put the details and problems of my calculations
in the
It is on my to-do list to reimplement ELF in VASP in a more proper way.
In any case, it seems that ELF was buggy in a certain number of codes
(WIEN2k, VASP, Quantum Espresso).
On 04.11.2022 22:06, Kateryna Foyevtsova wrote:
Hello,
since I see that VASP results are being discussed here, I'd
Hello,
since I see that VASP results are being discussed here, I'd like to
bring your attention to my communication with the VASP developers in
April this year:
https://www.vasp.at/forum/viewtopic.php?f=3=18484
where they admitted that "the current implementation depends strongly on
the
Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang and Olivier' graph for
SnSe on one page to have a better comparison, see "
https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file;. I also
specified the plane which I did
Sorry: the links should be: SnSe, not SnGe
http://www.wien2k.at/Depository/SnSe-f.png
http://www.wien2k.at/Depository/SnSe-g.jpg
http://www.wien2k.at/Depository/SnSe-t.png
Am 04.11.2022 um 15:27 schrieb Peter Blaha:
Your picture for SnSe is probably in a different plane as compared to
the 4
Your picture for SnSe is probably in a different plane as compared to
the 4 pictures in the paper.
I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.
They look as expected. In the interstital identical (see eg. the 2
different blue features in 6f), but inside the spheres
Dear Prof. Blaha
I apologize. Let me make my previous Email a little more complete. As you
mentioned in your Email, for SnS the sources of differences between the
results of ELF using WIEN2k code and VASP code is due to the difference
between all-electron and pseudopotentials calculations in these
Good to hear that this has been resolved.
PS: I just did a SnSe calc. and compared with the VASP paper. Similarly,
very good agreement in the interstitial, while inside the atomic cores
there is the expected difference between all-electron and pseudopotentials.
Am 03.11.2022 um 21:06 schrieb
Dear Prof. Blaha,
I think I know what's going on with ELF. Wien2k gets it correctly, but
Quantum Espresso has a bug which shows up in nspin=1 calculations. In
the attached figure I compare the wien2k result with two QE
calculations: (1) one with nspin=1 switch and (2) one with nspin=2
My result looks like the attached picture. I do get 0.8 in the core
region of Ni, but not larger than that. It is probably similar than yours.
I have no idea why it is different from QE, except maybe that these are
pseudopotential calc.
As I said before, you should compare other compounds, and
Dear Prof. Blaha,
thank you for looking into this issue. I've tried the modified
create_rho.f and calculated the ELF of NdNiO2 again using create_elf. I
am getting a better agreement with QE, but it is not perfect as you
noted it too. My calculation was well converged and I used the same
Dear Kateryna ,
In fact, I found a big difference between create_elf and
x lapw0 (with VX_ELF); x lapw5 -exchange
I traced it back to normalization errors in tau_w and tau_tf, which
missed a factor of 2.
The attachedcreate_rho.f fixes the problem. It should be copied
into
t step, I would like to compare the ELF of my compound for
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use
the method (which I explained in my previous Email for PBE-GGA
calculation) to find the effect of U on the ELF using PBE-GGA+U
calculations?
According to “Re: [Wien] E
previous Email for PBE-GGA
calculation) to find the effect of U on the ELF using PBE-GGA+U
calculations?
According to “Re: [Wien] ELF calculation (mail-archive.com)
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>”
and “Re: [Wien] ELF calculation (mail-archi
to compare the ELF of my compound for
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use the
method (which I explained in my previous Email for PBE-GGA calculation)
to find the effect of U on the ELF using PBE-GGA+U calculations?
According to “Re: [Wien] ELF calculation (mail
the effect of U on the ELF using PBE-GGA+U calculations?
According to “Re: [Wien] ELF calculation (mail-archive.com)
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>”
and “Re: [Wien] ELF calculation (mail-archive.com)
<https://www.mail-archive
t. I attached our results “ceIn3_1” and “ceIn3_2” in
png format in the
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”.
According to “[Wien] elf calculations ? (narkive.com)
<https://wien.zeus.
” using xcrysden by “render pre-Calculated
Density” option
in it. I attached our results “ceIn3_1” and “ceIn3_2” in png format in the “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”.
According to “[Wien] elf calculations ? (narkive.com)
<ht
case.rho_VX_TAU
case.rho_VX_TAUTF
case.rho_VX_TAUW
Would you please help me which of the above files is the output for ELF?
According “[Wien] elf calculations ? (narkive.com)
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”, should we select 38 in ca
” with
“-tau” switch.
Then, we used the “create_elf_lapw” command:
create_elf -VX_ELF -up
Our outputs are:
case.rho
case.rho_VX_TAU
case.rho_VX_TAUTF
case.rho_VX_TAUW
Would you please help me which of the above files is the output for ELF?
According “[Wien] elf calculations
6-11 14:48, Laurence Marks wrote:
Date: Mon, 11 Jun 2018 14:48:30
From: Laurence Marks
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Meta GGA's have been in Wien2k for I think at least a decade.
What exactly are you trying to do? I
Meta GGA's have been in Wien2k for I think at least a decade.
What exactly are you trying to do? If you want to see sections of the
kinetic energy density then, by hand, you can use lapw5 for real space and
(probably) lapw3 for reciprocal space. You will need to look in the UG and
ensure that you
At
https://github.com/aoterodelaroza/critic2/blob/master/doc/user-guide.txt,
there is:
* meta-GGA: xc(rho,grad,lapl,tau,idx)
where rho is the electron density expression, grad is its gradient, lapl
is its Laplacian and tau is the kinetic energy density
In the WIEN2k 17.1 usersguide, there
n-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Monday, June 11, 2018 12:48 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
>
> * Bon, Marta [2018-06-11 10:09:37 +]:
> > If I have understood correctly, critic2 us
* Bon, Marta [2018-06-11 10:09:37 +]:
> If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
> energy density).
>
> Is there anyone that can tell me how to print this quantity out? (Wien2K v.
> 13.1 PBE+U calculation).
>
> This is the section in the Critic2 manual
ank you very much
And sorry for the tons of mails, but this calculation is crucial for my work.
Best
Marta
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Fecher, Gerhard
> Sent: Wednesday, June 06, 2018 7:11 PM
> To: A
__
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor
> Luaña Cabal [vic...@fluor.quimica.uniovi.es]
> Gesendet: Mittwoch, 6. Juni 2018 15:15
> An: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Betreff: Re: [Wien] ELF calculati
i-mainz.de]
Gesendet: Mittwoch, 6. Juni 2018 19:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ELF calculation
Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus neve
iling list for WIEN2k users
Cc: Victor Luaña
Betreff: Re: [Wien] ELF calculation
* t...@theochem.tuwien.ac.at [2018-06-06 14:11:22
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting
rs
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
>
> * t...@theochem.tuwien.ac.at [2018-06-06
> 14:11:22 +0200]:
> > It seems that ELF was not yet implemented in WIEN2k 13.1.
> > As suggested by Victor, critic2 is probably a better choice.
> > In additi
* t...@theochem.tuwien.ac.at [2018-06-06 14:11:22
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the
, Marta wrote:
Date: Wed, 6 Jun 2018 11:58:40
From: "Bon, Marta"
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
13.1
-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On B
* Bon, Marta [2018-06-06 09:12:47 +]:
> Dear Wien2k users and developers,
>
> I would like to calculate the electron localization function (ELF), after
> having performed a PBE+U calculation with Wien2k.
> Is it possible (with lapw0)?
> If yes, can someone show me the case.in0 file for
13.1
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of t...@theochem.tuwien.ac.at
> Sent: Wednesday, June 06, 2018 11:56 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
>
> Which v
Which version of WIEN2k are you using?
On Wednesday 2018-06-06 11:52, Bon, Marta wrote:
Date: Wed, 6 Jun 2018 11:52:43
From: "Bon, Marta"
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Thank you very much fo
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of t...@theochem.tuwien.ac.at
> Sent: Wednesday, June 06, 2018 11:41 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
>
> Hi,
>
> No it is
, Marta wrote:
Date: Wed, 6 Jun 2018 11:12:47
From: "Bon, Marta"
Reply-To: A Mailing list for WIEN2k users
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] ELF calculation
Dear Wien2k users and developers,
I would like to calculate the electron localization function
Dear Wien2k users and developers,
I would like to calculate the electron localization function (ELF), after
having performed a PBE+U calculation with Wien2k.
Is it possible (with lapw0)?
If yes, can someone show me the case.in0 file for that?
Thank you very much
Marta
Dear,
Thank you for these informations.
I will test the elf calculations and will give the results.
S. Petit
Le 08/07/2014 10:40, t...@theochem.tuwien.ac.at a écrit :
Hi,
In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a
Hi,
In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a few other quantities that can be selected for plotting
after a converged SCF calculation.
For instance, for IGRAD=38, vxu and vxd contain tau_KS-tau_W (to be
used ONLY
Dear,
I would like to know if it is possible to extract ELF values from a
wien2k calculations.
In fact, I would like to use the program named critic2 in order to
identify the critical
points of this function after a wien2k calculation.
If the direct calculation is not possible, do you know
43 matches
Mail list logo
