@theodrosgrace9415
Is it possible? to calculate figure of merit from only boltztrap2
@markmallowss
Very informative video! I just subscribed! Thank you. I'm new to this field, could you please teach me how to get the cell volume you mentioned at 5:58? Right now, I'm using QE instead of GPAW. Thanks in advance!
@ComicBook-vf7wq
Great tutorial I wounder how to get the -m convergence. I mean what to check and how to know that you have a converged value?
@Namsusi
Thank you for the tutorial, I have a question. I heard that BoltzTraP2 could use approximation for relaxation time as 1/DOS, could you please let me know how to do it if possible. Thank you for your support
@esmasemassel5662
hello, sir, can you help me, I installed Boltztrap2 and we displayed it in the Wien2k interface, when we execute the calculation step, you did not display the result, the .trace file is empty .Thank you
@RajnarayanDe
Sir I have another question... I have used slab model and added vacuum layer to build a monolayer. Does the thickness of this vacuum layer affects sigma (conductivity) values extracted from boltztrap2? Actually I am getting one order less value (with 20 angstrom vacuum) as compared to the literature (with 15 angstrom vacuum)
@jyoti9611
Thanks sir for nice tutorial ! Sir i am getting an error during run command (btp2 -vv interpolate -m 3 ./ ) error shows inconsistent set of k - points while am using QE software nscf output .xml file with 60 60 1 k-point and scf 30 30 1 how to solve this error ?
@Maria_Clarita
Thank you for this video. Could you please explain to me how can I get hole concentration and electrons concentration from carriers concentration [e/uc]?
@shivampandey-yg4bc
btp2 -vv integrate interpolation.bt2 300:1010:10. This command is taking too much time. How long does it usually take? For BoltzTraP2, I am running it on a system with 32 cores. i don't think we can run btp2 using mpirun, my system is using 1 core at a time, almost 2 days have past and calulation is still going on. Pleas help
@abs5894
Thank you for nice tutorial! The vasprun.xml one should select is of SCF step and not nSCF I assume. The btp2 bandstructure in my case looks similar but is not as smooth as DFT one. How much smooth must it be to proceed further? I increase -m factor to 50, yet the smoothness didn't improve noticeably.
@NiloyMahanta-tz9pv
Sir, thank you for your valuable guide. I am confused to change the parameters in the script to plot the power factor with carrier concentration. I tried it the way you taught. But it shows the same plot : seebeck vs carrier conc. Please help me
@arjuns2112
Thank you for the very informative video sir, I have a question. How do we plot the trace of the tensor quantity using scalar as mentioned in the github page. I tried to use it but is constantly getting error. Pls do support sir
@Arshadkhan-zz3nf
How to plot Seeback vs Temperature at constnt chemical potential
@RajnarayanDe
Thank you sir for the nice informative video.. I am trying to compute PF and ZT using your matplotlib code. So, for PF I am calculating like, PF= ((Sxx+Syy+Szz)**2 * (sxx+syy+szz))/3 Is it correct? Also, please guide on how to get the kappa/tao values from the condtens file so that I can calculate ZT
@risalabdulsathar2600
hows figure of merit is plotted?
@arjunrathod6498
how to generate .gpw file?
@SUMANMAHAKAL-p2i