Dear Prof. Tran,
I am working on lithiation in Graphene. I have a 2D
Brillouin Zone. I have used TEMP for both Graphene & lithiated Graphene. My
query is to calculate the lithiation voltage whether I need to use TEMP for
Li also?
with regards,
On Tue, 21 Jun 2022 at 18:50, shami
Thank you so much Prof. Tran, I got it.
With regards,
On Tue, Jun 21, 2022, 18:41 wrote:
> Yes, this should be the most simple procedure to follow: first optimize
> the geometry with PBE and then use HSE06 with TEMP.
>
> Besides, with PBE you can check what is the influence of using TETRA or
>
Yes, this should be the most simple procedure to follow: first optimize
the geometry with PBE and then use HSE06 with TEMP.
Besides, with PBE you can check what is the influence of using TETRA or
TEMP on the final property that you want to calculate.
On 21.06.2022 14:39, shamik chakrabarti wr
Dear Dr. Bhamu & Prof. Tran
I am getting convergence as long as I am using spin
polarization with TETRA is case.in2c. However, with the optimized structure
(as obtained using SP & TETRA) when I apply HSE06 I am not getting
convergence & I need to shift to TEMP. Whether these
For a metal the total energies obtained with TETRA and TEMP will be
different.
If there is no way to achieve convergence with TETRA, then all
calculations should be done with TEMP.
On 21.06.2022 14:11, shamik chakrabarti wrote:
Dear Wien2k users,
We know the total ene
Dear Wien2k users,
We know the total energy/unit cell will be different
for two cases with TETRA or TEMP. However, a converged structure obtained
using TETRA will be same as obtained with TEMP or different?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Departmen
Dear Prof. Gavin,
Thank you so much for your elaborated reply. It works.
Thanks once again,
with best regards,
On Sat, 26 Jun 2021 at 19:57, Gavin Abo wrote:
> I cannot remember for sure, but I think WIEN2k might need you to use
> 14_P21/a spacegroup setting in StructGe
I cannot remember for sure, but I think WIEN2k might need you to use
14_P21/a spacegroup setting in StructGen. It looks like your struct
file in StructGen has 14_P21/c.
Have you perhaps went to:
https://materialsproject.org/materials/mp-7944/#
Click CIF next to Final Structure and click on S
Dear Wien2k users,
I am trying to do ABC & Gamma optimization of a
monoclinic lattice. At the cif file of the structure, the angle Beta was
greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the
usual formalism of wien 2k I have changed the angle Beta
ruct or a non-conventional format of the cif file? Maybe Peter knows.
From: Wien on behalf of Xavier Rocquefelte
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn
Indeed, I used the one from VESTA! Yesteray ni
___
>> From: Wien on behalf of Xavier
>> Rocquefelte
>> Sent: Thursday, June 4, 2020 9:28 AM
>> To: wien@zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] Structure optimization of Beta -Sn
>>
>> Indeed, I used the one from VESTA! Yesteray ni
uwien.ac.at>
Subject: Re: [Wien] Structure optimization of Beta -Sn
Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)
Here is the file I previously sent with modification by hand ...
the cif
format was not totally supported by cif2s
al cif file comes from. From
> cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
>
>
> From: Wien on behalf of Xavier
> Rocquefelte
> Sent: Thursday, June 4, 2020 9:28 AM
> To: wien@zeus.theochem.tuwien.ac.at
&
from. From
cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
From: Wien on behalf of Xavier
Rocquefelte
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta
s with your cif file?
*From:* Wien on behalf of
Xavier Rocquefelte
*Sent:* Thursday, June 4, 2020 9:13 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien
This is strange... Perhaps a conversion problem. Yes I have used the
d not have these two
problems with your cif file?
From: Wien on behalf of Xavier
Rocquefelte
Sent: Thursday, June 4, 2020 9:13 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien
This is strange...
Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)
Here is the file I previously sent with modification by hand ... the cif
format was not totally supported by cif2struct.
Regards
Xavier
) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.
> you sent. With cif2struct, I get "unknown space group name: I41/amds" and
> no struct file is generated.
>
> Did cif2struct work for you?
>
>
>
> --
> *From:* Wien
> on behalf of Xavier Rocquefelte
>
> *Sent:* Wednesday
--
> *From:* Wien on behalf of
> Xavier Rocquefelte
> *Sent:* Wednesday, June 3, 2020 11:54 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
>
> Dear Fabien,
>
> I explained to Shamik that the structure he wa
PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien,
I explained to Shamik that the structure he was using was not correct.
I also sent cif and struct file.
See below a proper case.struct file.
Shamik could you please send email only to the wie
Dear Xacier Sir,
Thank you for your precious time to solve my problem.
The problem I was having, is that after doing cif2struct I am
always getting the struct file attached herewith. Please advise me the
needful.
with regards,
On Thu, 4 Jun 2020 at 12:28, Xavier Rocquefelte <
quefelte
Sent: Wednesday, June 3, 2020 11:54 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien,
I explained to Shamik that the structure he was using was not correct.
I also sent cif and struct file.
See below a proper case.struct file.
Sh
Dear Shamik
I will do as I do with my colleagues who are learning how to use WIEN2k ;)
Use the cif file I previously sent. If you directory is named Beta-Sn,
rename the cif file Beta-Sn.cif.
Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will
generate Beta-Sn.struct
Then initi
;>> 0 0-1 0.7500
>>>8
>>> -1 0 0 0.
>>> 0-1 0 0.0000
>>> 0 0-1 0.0000
>>>9
>>> 1 0 0 0.5000
>>> 0 1 0 0.
>>> 0 0-1 0.5000
>>> 10
>>> 0 1 0 0.750
*To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>>
>> Dear Dr. Tran,
>>
>> I have used both plain GGA & nlvdw independently & in
>> both cases the results are same. I have used Rmr*Kmax=9
0.7500
> 0 0 1 0.2500
> 16
>
>
>
>
>
> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
In a meaningful way?
*From:* Wien on behalf of
shamik chakrabarti
*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
?
*From:* Wien on behalf of
shamik chakrabarti
*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
I have used both plain
_
From: Wien on behalf of shamik
chakrabarti
Sent: Wednesday, June 3, 2020 9:42 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn
I have used change in volume with a:b:c = constant as a primary optimization.
After optimization of volume I will m
k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Dr. Tran,
>
> I have used both plain GGA & nlvdw independently & in
> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
> GGA. Do you think moving to larger
for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
I have used both plain GGA & nlvdw independently & in both
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do
you think moving to larger Rmt*Kmax m
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,
I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of t
literature:
>
> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Wednesday, June 3, 2020 8:06 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Struc
From: Wien on behalf of shamik
chakrabarti
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -Sn
Dear wien2k users,
I am trying to optimize the structure of Beta
- Sn. However, even
Dear wien2k users,
I am trying to optimize the structure of
Beta - Sn. However, even after 20% increment of the volume there is no sign
of energy minima. I am attaching the struct file herewith this mail
for your consideration.
Looking forward to hearing from you.
The spinel structure has AB2O4
There are many issues; If you dope, then you would replace some atoms by
others, there you break the symmetry, no longer Fd-3m
This new atoms have a different size the position of the atoms and the cell
parameters would also change.
Pablo
__
Dear Wien2k users,
We are trying to simulate two spinel materials viz,
ABCO4 and AECO4. Both the spinels are cubic having Fd3m space group
symmetry. Our query is, if we form a material AB(1-x)ExCO4, whether that *would
also be cubic* or we have to optimize the geometry by suc
Subject:Re: [Wien] Structure optimization
Date: Sat, 19 May 2018 09:06:33 -0500
From: Laurence Marks
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
It works...but (sorry Peter) it can be bad science. There are special
cases where it is
It works...but (sorry Peter) it can be bad science. There are special cases
where it is appropriate, but it can also be very inappropriate.
There is a long history of people fixing some atomic positions to bulk
positions when performing surface calculations. However, the strain field
of any surfac
- Is there a difference between *.inm and *.inM files for MSR1a
position optimization?
The case.inm (section "7.12.3 Input" on page 142) and case.inM (section
"8.15.3 Input" on page 173) seem to have their own sections in the
WIEN2k 17.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_us
- How can I lock some atoms in position during structure optimization?
In case.inM put the 1.0 values of x,y and/or z of the corresponding
atom (line) to 0.0.
It works well. We do it all the time
Best,
Lukasz
--
--
Inlined
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sat, May 19, 2018, 4:28 AM pluto wrote:
> Dear Prof. Blaha, dead All,
>
> Thank you for recent answers, they sol
Dear Prof. Blaha, dead All,
Thank you for recent answers, they solved my issues.
I have another issue on position relaxation. I looked at UG and at
README_5_3 mixer document, but this didn't solve my issues.
I am trying to relax a symmetric 7 monolayer slab (5 layers for MgO with
single Fe ato
Thank for your excellent recommendation.___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Just a small technical addition:
The noise in E vs V plot obtained with mini is largely determined by the “tolf”
value in *.inM file. The default value of 2 mRy/Bohr can be too large for the
purpose of accurate determination of the lattice constant. Reducing tolf to 0.5
mRy/Bohr with -fc 0.2 swi
I run the volume optimization with that script but there is two question?
1- Did the lattice obtain from equation of state, optimized with both
degree of freedoms (lattice parameter and atomic position) ?
After running the script optimize.job containing min_lapw, you can try
getting the EOS (
Thank you dear Luarence
I run the volume optimization with that script but there is two question?
1- Did the lattice obtain from equation of state, optimized with both degree of
freedoms (lattice parameter and atomic position) ?
2-How can i find the optimized atomic position from the results?
I see no reason why not.
BUT, I strongly suggest that you do not use -in1new & -min at the same
time. The -in1new option creates problems for MSR1a according to tests that
I did some time ago.
Also, -cc 0.0001 is a very high convergence leve, I would use something
more like -cc 0.0005 or -cc 0.00
thank you very much
But actually i was wondering can i use this script in volume optimization
(optimize.job) to satisfy both force and charge convergence to obtain both
optimized lattice parameters and atomic position of one with free internal
parameters:
min -j -I "runsp_lapw -I -fc 1.0 -i 4
Read section "5.3 Structure optimization" starting on page 69 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. If none of
the options does what you want, then you have do each structure change
manually or write your own script(s) to automate your struct
dear users
I am trying to optimize structural properties of an alloy which is doped. This
compound has 4 free parameters ( one lattice parameter + three internal free
parameter). Now how can i find best optimize state for these parameter. Is
there any method to simultaneously optimized energy
Dear Wien2k users,
Does anybody have experience in the optimization of monoclinic structures
using Option [7]?
I would like to get the variation of energy as a function of volume
Since we have to vary 4 parameters, how can we get such a variation. In
other words, how can we find out the equil
Dear all,
I am working on the magnetic properties of rare earth?iron compounds. I have a
question in structure optimization.
How to set the U and J parameters when using LDA+U method, since U and J can?t
be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then
is it neces
Dear H. Pang,
there is a paper about U determination by Madsen and Novak on the wien2k page:
http://www.wien2k.at/reg_user/textbooks/
They suggest that you put J=0 and choose some positive value of U.
Also there was a discussion on the list about U determination some
months ago, search the list.
> I am working on the magnetic properties of rare earth?iron
> compounds. I have a question in structure optimization.
> How to set the U and J parameters when using LDA+U method, since U
> and J can?t be calculated by ab initio way? So I just set U=J=0. If
> it is reasonable, then is it
Thanks so much!
Sincerely,
Bo
On Tue, Mar 18, 2008 at 4:10 AM, Peter Blaha
wrote:
> Activate "min_lapw" in optimize.job.
>
> Bo Qiu schrieb:
> > Dear Users and Developlers,
> >
> > Just want to ask whether if we can optimize the lattice constants and
> > the internal coordinates simultaneousl
Activate "min_lapw" in optimize.job.
Bo Qiu schrieb:
> Dear Users and Developlers,
>
> Just want to ask whether if we can optimize the lattice constants and
> the internal coordinates simultaneously using Wien2k? Thanks a lot!
>
> Sincerely,
>
> Bo
>
>
>
Dear Users and Developlers,
Just want to ask whether if we can optimize the lattice constants and the
internal coordinates simultaneously using Wien2k? Thanks a lot!
Sincerely,
Bo
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