Re: [Wien] Volume optimization of Sulfur

Dear Sir, Thank you so much. I will try Grimme’s D2/D3 vdW corrections. with regards, On Thu, 30 Nov 2023 at 02:42, pboulet wrote: > Hello, > > Without more technical details on the calculations you have performed, it > is difficult to answer your question. However, beware that,

Re: [Wien] Volume optimization of Sulfur

Hello, Without more technical details on the calculations you have performed, it is difficult to answer your question. However, beware that, the S6 “molecules” in the crystal are maintained together by van der Waals interactions that are not accounted for in DFT. You have to add, e.g.,

Re: [Wien] Volume optimization and Eloss function.

rds, Pranjal *From:*Wien *On Behalf Of *Gavin Abo *Sent:* Friday, August 18, 2023 5:06 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Volume optimization and Eloss function. If the structure is still hexagonal after the substitution, the starting point could be section &

Re: [Wien] Volume optimization and Eloss function.

To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Volume optimization and Eloss function. If the structure is still hexagonal after the substitution, the starting point could be section "5.3 Structure optimization" on lattice parameter optimization starting on page 87 in the W

Re: [Wien] Volume optimization and Eloss function.

If the structure is still hexagonal after the substitution, the starting point could be section "5.3 Structure optimization" on lattice parameter optimization starting on page 87 in the WIEN2k 23.1 (or 23.2) usersguide [1]. There you should see that you may select between two different

Re: [Wien] Volume optimization of Sulphur

t; > > > > > > > > *From:* Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > > shamik chakrabarti > <mailto:shamik15041...@gmail.com>> > &

Re: [Wien] Volume optimization of Sulphur

rti mailto:shamik15041...@gmail.com>> *Sent:* Tuesday, March 10, 2020 10:46 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Volume optimization of Sulphur It may be a clue for solving the above problem;               In the struct file (as seen in the GUI) a l

Re: [Wien] Volume optimization of Sulphur

behalf of > shamik chakrabarti > *Sent:* Tuesday, March 10, 2020 10:46 AM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Volume optimization of Sulphur > > It may be a clue for solving the above problem; > > In the struct file (as seen in the GUI)

Re: [Wien] Volume optimization of Sulphur

users Subject: Re: [Wien] Volume optimization of Sulphur It may be a clue for solving the above problem; In the struct file (as seen in the GUI) a line remains added : "positions must be specified in rhombohedral coordinates!" Looking forward to your response eagerly. wi

Re: [Wien] Volume optimization of Sulphur

on behalf of >> shamik chakrabarti >> *Sent:* Tuesday, March 10, 2020 9:58 AM >> *To:* A Mailing list for WIEN2k users >> *Subject:* Re: [Wien] Volume optimization of Sulphur >> >> Dear Wien2k users, >> >> I am also certain t

Re: [Wien] Volume optimization of Sulphur

> You can visualize the primitive and conventional cells of case.struct with > xcrysden (press F3 or F4). > > > -- > *From:* Wien on behalf of > shamik chakrabarti > *Sent:* Tuesday, March 10, 2020 9:58 AM > *To:* A Mailing list for WIEN2k use

Re: [Wien] Volume optimization of Sulphur

). From: Wien on behalf of shamik chakrabarti Sent: Tuesday, March 10, 2020 9:58 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Volume optimization of Sulphur Dear Wien2k users, I am also certain that I am not doing any mistake in the formula of Volume

Re: [Wien] Volume optimization of Sulphur

Dear Wien2k users, I am also certain that I am not doing any mistake in the formula of Volume=a^2 c Sin 60. However, the V0 printed in the window showing the fitted BM curve is coming much less than that expected from a^2 c Sin 60 . What could be the cause? Is it

Re: [Wien] Volume optimization of Sulphur

10.03.2020 10:45, shamik chakrabarti wrote: > I have started volume optimization of S using a cif file attached > herewith using nlvdw. The simulation goes well and presented a > minima in the volume vs energy curve. However, when I opt for the > calculation of unit cell volume for R_3 (space

Re: [Wien] Volume optimization of Sn

It is attached to my previous email. From: Wien on behalf of shamik chakrabarti Sent: Thursday, February 6, 2020 4:12 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Volume optimization of Sn Dear Dr. Tran, Thank you for your

Re: [Wien] Volume optimization of Sn

/10.1063/1.4948636 > > > -- > *From:* Wien on behalf of > shamik chakrabarti > *Sent:* Thursday, February 6, 2020 3:30 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Volume optimization of Sn > > Dear Dr. Tran, > > I am s

Re: [Wien] Volume optimization of Sn

on behalf of shamik chakrabarti Sent: Thursday, February 6, 2020 3:30 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Volume optimization of Sn Dear Dr. Tran, I am sending both the struct file herewith this mail. I have obtained similar results for both the cases. The link

Re: [Wien] Volume optimization of Sn

Dear Dr. Tran, I am sending both the struct file herewith this mail. I have obtained similar results for both the cases. The link you have send is not opening.. Looking forward to hearing from you. with regards, On Thu, 6 Feb 2020 at 19:33, Tran, Fabien wrote: > It is

Re: [Wien] Volume optimization of Sn

It is difficult to help you without knowing more detail. Instead of the cif files, show us the struct files. Which GGA did you use? Is the B-M fitting for cubic or tetragonal, and with respect to which volume is the percentage volume change? In this file

Re: [Wien] Volume optimization

@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Volume optimization I'd guess you have experimental "a" lattice constants and in epitaxial growth you want to optimize "c" ??? Otherwise it does not work for hexagonal symmetry. It is a very difficult task: You have to edit case.struct y

Re: [Wien] Volume optimization

I'd guess you have experimental "a" lattice constants and in epitaxial growth you want to optimize "c" ??? Otherwise it does not work for hexagonal symmetry. It is a very difficult task: You have to edit case.struct yourself and change c, run a scf cycle and save. Make another change and

Re: [Wien] Volume optimization

: 9. 11. 2019 0:16:32 Předmět: Re: [Wien] Volume optimization Dear Dr. Gerhad I am not good at programing. So I am not sure whether what I have tried is what you have said. I copied the optimize.job below. But it did not work. for each i

Re: [Wien] Volume optimization

Dear Prasad Jayasena I think you have forgotten to add the keyword end at the end of the script. Tomas Re: [Wien] Volume optimization Dear Dr. Gerhad I am not good at programing. So I am not sure whether what I have tried is what you have said. I copied the optimize.job

Re: [Wien] Volume optimization

From: Wien on behalf of Fecher, Gerhard Sent: Wednesday, November 6, 2019 5:19 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Volume optimization Depends whether it is spin polarized or not if not it should run using -so in your optimize.job Indeed you need

Re: [Wien] Volume optimization

at] im Auftrag von Laurence Marks [laurence.ma...@gmail.com] Gesendet: Mittwoch, 6. November 2019 17:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Volume optimization Volume optimization with SOC should work -- force optimization does not. On Wed, Nov 6, 2019 at 10:45 AM prasad jayas

Re: [Wien] Volume optimization

ittwoch, 6. November 2019 17:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Volume optimization Volume optimization with SOC should work -- force optimization does not. On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena mailto:prasad@yahoo.com>> wrote: Dear wien2k community Is i

Re: [Wien] Volume optimization

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.ma...@gmail.com] Gesendet: Mittwoch, 6. November 2019 17:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Volume optimization Volume optimization with SOC should work -- force optimization does not. On Wed, Nov 6, 2019 at 10:45

Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not. On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena wrote: > Dear wien2k community > > Is it possible to do a volume optimization with SOC added? I tried adding > -so in the optimize.job , but it crashed. > > Thank you > >

Re: [Wien] Volume optimization to monoclinic structure

Sorry, I didn't check the output of "parabolfit_lapw -h".  After generating "case.ene" and "case.latparam" with parabolfit_lapw, WIEN2k's non-linear least squares fitting tool "x eosfit6" is used.  I think you are right, that gnuplot's non linear fitting tool could be used instead of eosfit6

Re: [Wien] Volume optimization to monoclinic structure

On Tue, May 08, 2018 at 06:22:25AM -0600, Gavin Abo wrote: > Currently, I believe parabolfit_lapw is the best way available at this > time.  I'm not currently aware of any better fitting methods. If you > find a better way, feel free to share. I don't even know parabolfit_lapw, but I ever try

Re: [Wien] Volume optimization to monoclinic structure

I use WIEN2k 17.1.  I try to keep it patched with fixes reported in the mailing list [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html ].  I don't use 13.1 anymore.  That is because version 13.1 likely has some of the same bugs that were found and fixed in 14.1,

Re: [Wien] Volume optimization to monoclinic structure

Gavin, thanks for your answer Unfortunally I'm using WIEN2k 13.1 version. I can check energy of each case.scf file. Isn't there another smarter way to do that fitting? Thanks, Victor 2018-05-06 16:50 GMT+03:00 Gavin Abo : > I haven't really used parabolfit_lapw, but I

Re: [Wien] Volume optimization to monoclinic structure

I haven't really used parabolfit_lapw, but I believe you can use it for that. However, you may want to use the improved WIEN2k 17.1 parabolfit_lapw script: [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html [2]

Re: [Wien] Volume optimization Calculation stopped at its very first cycle

Dear Gerhard and Lyudmila, Thank you for your responses. I didn't set up the case.indm file while put the -dm switch on in runsp_lapw. Now its running fine. Thank you once again. with regards, On Wed, Jan 11, 2017 at 1:44 PM, Fecher, Gerhard

Re: [Wien] Volume optimization Calculation stopped at its very first cycle

you have only 8 symmetry operations, I would expect 16 ! how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with smallest volume is the struct file the original one ? any warnings during initialisation ? did you run a scf cycle for the structure ?

Re: [Wien] volume optimization

: Rajneesh Chaurasiya <rajnano2...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: Wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] volume optimization Dear All, My system is face centered cubic Fm-3m and .ps attached through this mail thank you

Re: [Wien] volume optimization

Dear All, My system is face centered cubic Fm-3m and .ps attached through this mail thank you On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya wrote: > Dear all. > > I have optimised the cubic structure by calculating the total energy with > varying the lattice

Re: [Wien] volume optimization

On Tue, Dec 13, 2016 at 05:00:01PM +0530, Rajneesh Chaurasiya wrote: > I have optimised the cubic structure by calculating the total energy with > varying the lattice parameter size (%). In the optimised file, data has > been plotted between the total energy and volume of cell. i found that the >

Re: [Wien] volume optimization

Maybe you could also send the ps file of the curve such that we can see. On Wed, 26 Aug 2015, osama rana wrote: Hello ,i m using LDA+U potential for f orbital system..instead of getting curve i always get a straight line with some point below it.(it doesnt fit the curve with BM

Re: [Wien] Volume optimization for a hexagonal structure

The one you obtained from the minimum energy curve+minimum of c/a ratio +volume formula . However i think if you use from 2Doptimize package you can get better results. With best, Morteza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] volume optimization of hcp type metal

Why would you want to further decrease RMTs ? x nntells you that you have plenty of space before spheres would overlap. At your smallest volume you have now a pressure of just -3 GPa, so you are close to the minimum. Just continue using smaller volumes. On 03/26/2014 03:23 AM,

Re: [Wien] volume optimization of hcp type metal

On 26.03.2014 06:23, bruce.tian wrote: More larger values will make the core electrons leaking. Larger values of Rmt decrease the core electrons leakage. Smaller volume will cause error in calculation. What error? NMhcpNi-6 H   LATTICE,NONEQUIV.ATOMS:  1 MODE OF CALC=RELA unit=ang