Band Structure Calculation with Tb-mbj using wien2k (command + gui)

The Band structure is calculated with both pbe and mbj method
the following commands are used for mbj method.
init_lapw -b
run_lapw -p
grep :GAP TiCmbj.scf
save_lapw -d pbe
init_mbj_lapw
run_lapw -i 1 -NI
rm .bro
init_mbj_lapw
run_lapw -p -i 80
grep :GAP TiCmbj.scf

[@activ1026]

Thank you for sharing with us

[@SCANTECHINFO]

nice knowledgable video

[@domel787]

Thanks a lot sir.... Sir I have a question.... If I want to run TB-mBJ in separate directory then should I repeat all the steps you did in tutorial or skip some steps? Thanks sir

[@hamidghaithan9650]

Thank you very much

[@easyedu1]

you are most welcome.

[@hamidghaithan9650]

@@easyedu1 welcome. I love your lessons. Can you please send me any information about your lessons on WIEN2K to my email: [e-mail]

[@easyedu1]

Thank you once again dear I have uploaded the rest of my lessons to this channel and have no lesson in pc for further updates and lessons stay in touch with this channel.

[@thesuperstudy5484]

very Nice video sir, Sir how to read the value of band gap .... (from which file )??

[@easyedu1]

The value of band is not given anywhere you have to calculate it using band structure file as the band gap is difference between conduction band minima and valence band maxima, locate those points ( conduction and valanc band maxima and minima in band structure.

[@souhirfnides3608]

Hello.when i apply the command run_lapw -i 1-NI. I get 1 1 0 not converged and the calcul stopped.but you got 1 1 0 than you did something to continue with convergence????please help me.

[@asifnewaz136]

Dear expart, could you inform me the minimum computer configuration for calculating band gap of a compound containing 100 atom with Tb-mbj, please?

[@easyedu1]

If larger k points are selected than you will need as powerful cpu as possible but if you select smaller low amount of k points than core i7 laptop is enough for 100 atoms but it will take a bit longer time.

[@asifnewaz136]

is it enough 48GB ram with i9 10 core processor with 50 k points?

[@easyedu1]

yup I think that's more than enough. run in parallel with all processors.

[@asifnewaz136]

@@easyedu1 thanks a lot

[@G.Thamizharasan]

dear sir am a master student and am doing my master thesis on the WIEN2K platform , am getting the error in x dstart starting parallel dstart at Wed 2 Jan 13:19:21 IST 2019 -------- .machine0 : processors running dstart in single mode dstart: Command not found. 0.011u 0.013s 0:00.02 100.0% 0+0k 0+24io 0pf+0w error: command /home/new/dstartpara dstart.def failed it couldn't run can you please give some idea to run this

[@easyedu1]

your wien2k might not be correctly configured for parallelization calculation, try to run in single processor mode in the begging of starting project un tick parallel calculation as is in the video at time 2:03. 2nd run each step before reaching d-start. and don't forget setting rmt automaticlly click on do it as in video at time 3:05. do initialization until step-wise in individual mode. as in video. hope this will help. follow this video step untill d-start check if the error occurs.