CLARIFICATION

[delchere]

I dont actually have any error but i just want to understand something. When i was following the minimal examples, i have to run MD simulation( i was running 10000 steps) before a parse the vasprun.xml to get the input files for tdep calculation. But when i went to the GitHub page of tdep i feel like i dont even need to run the MD steps but simply do the scf loop until my the phonon dispersion is not changing anymore. My questions are
*if i dont need MD simulation, how can i get the [infile.lotosplitting]?
*Which method is the best one?
*Am i run to thing that it is 2 methods? if yes please can you tell me exactly how to proceed(like the step by step) ? i am interested of thermal conductivity.
I would like to mention that i have compute the thermal conductivity of silicon but get 95w/mk. these are the steps i follow: create infile.ucposcar, infile.ssposcar, compute a 1000 steps of MD simulation and parse the vasprun.xml to get others inputs, afterward i have computed the thermal conductivity at 300k using the qpoints convergence . Why is my answer not correct? please clarify me

[flokno]

Hi @delchere , did you read the TDEP paper [1]? We try to explain the difference between MD-TDEP (TDEP) and statistical-sampling-TDEP (sTDEP) there. The tutorials only cover sTDEP.

It is difficult to say a priori why your values are wrong. Things to check: lattice expansion, xc treatment, force quality.

[1] https://joss.theoj.org/papers/10.21105/joss.06150

[delchere]

Thank you so much. I will read that paper then. Thanks a lot. Best Regards

…

On Thu, Jul 4, 2024 at 11:47 AM Florian Knoop ***@***.***> wrote: Hi @delchere <https://github.com/delchere> , did you read the TDEP paper [1]? We try to explain the difference between MD-TDEP (TDEP) and statistical-sampling-TDEP (sTDEP) there. The tutorials only cover sTDEP. It is difficult to say a priori why your values are wrong. Things to check: lattice expansion, xc treatment, force quality. [1] https://joss.theoj.org/papers/10.21105/joss.06150 — Reply to this email directly, view it on GitHub <#75 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/BDSFO3K6KMPE7V3YWRS6VDLZKVVBTAVCNFSM6AAAAABKLWYJYCVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMBZGI3DIOJSG4> . You are receiving this because you were mentioned.Message ID: ***@***.***>

-- Delchere D0N-TSA *Phd Student*|* ARISE-Project* *Alumnus*| *AIMS-Cameroon* *University of Lome *|* Togo* *The Next Einstein Initiative* *|* *www.aims-cameroon.org* <http://www.aims-cameroon.org/> Mobile: +237 656160101 | +228 92069498 P.O. Box 1515, Klikamè , Lome, Togo

[delchere]

I thought my response was wrong because I only use 1000 md steps. Can this be a problem? On Thu, Jul 4, 2024 at 1:05 PM Delchere Dontsa < ***@***.***> wrote:

…

Thank you so much. I will read that paper then. Thanks a lot. Best Regards On Thu, Jul 4, 2024 at 11:47 AM Florian Knoop ***@***.***> wrote: > Hi @delchere <https://github.com/delchere> , did you read the TDEP paper > [1]? We try to explain the difference between MD-TDEP (TDEP) and > statistical-sampling-TDEP (sTDEP) there. The tutorials only cover sTDEP. > > It is difficult to say a priori why your values are wrong. Things to > check: lattice expansion, xc treatment, force quality. > > [1] https://joss.theoj.org/papers/10.21105/joss.06150 > > — > Reply to this email directly, view it on GitHub > <#75 (comment)>, > or unsubscribe > <https://github.com/notifications/unsubscribe-auth/BDSFO3K6KMPE7V3YWRS6VDLZKVVBTAVCNFSM6AAAAABKLWYJYCVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMBZGI3DIOJSG4> > . > You are receiving this because you were mentioned.Message ID: > ***@***.***> > -- Delchere D0N-TSA *Phd Student*|* ARISE-Project* *Alumnus*| *AIMS-Cameroon* *University of Lome *|* Togo* *The Next Einstein Initiative* *|* *www.aims-cameroon.org* <http://www.aims-cameroon.org/> Mobile: +237 656160101 | +228 92069498 P.O. Box 1515, Klikamè , Lome, Togo

-- Delchere D0N-TSA *Phd Student*|* ARISE-Project* *Alumnus*| *AIMS-Cameroon* *University of Lome *|* Togo* *The Next Einstein Initiative* *|* *www.aims-cameroon.org* <http://www.aims-cameroon.org/> Mobile: +237 656160101 | +228 92069498 P.O. Box 1515, Klikamè , Lome, Togo