Re: [Wien] Structure optimization with TEMP

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,

Re: [Wien] Structure optimization with TEMP

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 >

Re: [Wien] Structure optimization with TEMP

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

Re: [Wien] Structure optimization with TEMP

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

Re: [Wien] Structure optimization with TEMP

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

[Wien] Structure optimization with TEMP

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

Re: [Wien] Structure optimization of a monoclinic lattice

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

Re: [Wien] Structure optimization of a monoclinic lattice

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

[Wien] Structure optimization of a monoclinic lattice

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

Re: [Wien] Structure optimization of Beta -Sn

er 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 night I was working in parallel ;) Here is the file I previou

Re: [Wien] Structure optimization of Beta -Sn

___ >> 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

Re: [Wien] Structure optimization of Beta -Sn

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

Re: [Wien] Structure optimization of Beta -Sn

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 &

Re: [Wien] Structure optimization of Beta -Sn

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

Re: [Wien] Structure optimization of Beta -Sn

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

Re: [Wien] Structure optimization of Beta -Sn

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.

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 cif2struct. Regards Xavier ) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.

Re: [Wien] Structure optimization of Beta -Sn

t > 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, Ju

Re: [Wien] Structure optimization of Beta -Sn

t; *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 was using

Re: [Wien] Structure optimization of Beta -Sn

*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 wienlist to avoid

Re: [Wien] Structure optimization of Beta -Sn

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 <

Re: [Wien] Structure optimization of Beta -Sn

elte 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. Shamik could

Re: [Wien] Structure optimization of Beta -Sn

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

Re: [Wien] Structure optimization of Beta -Sn

> 0 0-1 0.7500 >>>8 >>> -1 0 0 0. >>> 0-1 0 0. >>> 0 0-1 0. >>>9 >>> 1 0 0 0.5000 >>> 0 1 0 0. >>> 0 0-1 0.5000 >>> 10 >>> 0 1 0 0.7500

Re: [Wien] Structure optimization of Beta -Sn

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 for

Re: [Wien] Structure optimization of Beta -Sn

t; 1 0 0 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?

Re: [Wien] Structure optimization of Beta -Sn

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,    

Re: [Wien] Structure optimization of Beta -Sn

? *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

Re: [Wien] Structure optimization of Beta -Sn

_ 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

Re: [Wien] Structure optimization of Beta -Sn

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

Re: [Wien] Structure optimization of Beta -Sn

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*Km

Re: [Wien] Structure optimization of Beta -Sn

*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 o

Re: [Wien] Structure optimization of Beta -Sn

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

Re: [Wien] Structure optimization of Beta -Sn

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

[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 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

Re: [Wien] Structure optimization of spinel

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

[Wien] Structure optimization of spinel

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

Re: [Wien] Structure optimization

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

Re: [Wien] Structure optimization

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

Re: [Wien] Structure optimization

- 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 [

Re: [Wien] Structure optimization

- 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 --

Re: [Wien] Structure optimization

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

[Wien] Structure optimization

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

Re: [Wien] structure-optimization

​​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

Re: [Wien] structure-optimization

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

Re: [Wien] structure-optimization

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

Re: [Wien] structure-optimization

​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?

Re: [Wien] structure-optimization

​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

Re: [Wien] structure-optimization

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

[Wien] structure-optimization

​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

Re: [Wien] structure-optimization

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

[Wien] Structure Optimization of Monoclinic cases

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

[Wien] structure optimization using LAD+U

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

[Wien] structure optimization using LAD+U

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

[Wien] structure optimization using LAD+U

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.

[Wien] Structure optimization

Thanks so much! Sincerely, Bo On Tue, Mar 18, 2008 at 4:10 AM, Peter Blaha pblaha at theochem.tuwien.ac.at 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

[Wien] Structure optimization

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 -- next part -- An HTML attachment was scrubbed... URL: