rejected tutor

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@iaswaalechore...5712 Жыл бұрын

thank you

@wien2khelp459 2 жыл бұрын

Hey dear in my case it is working from S1=makesurface. How did you installed it. In my Case there is no GUI coming. I have to do in the terminal. Thank You.

@melonlord8972 3 жыл бұрын

Thanks

@saranshamohanty3207 3 жыл бұрын

Excellent thank you so much 👍

@syedzaheerusmanali1031 3 жыл бұрын

awk: cmd. line:1: (FILENAME=data.trace FNR=1) fatal: division by zero attempted. I got this error when i convert it to ZT

@tassoyattung8132 4 ай бұрын

same here.

@abedali9310 3 жыл бұрын

good

@hilalkucuk5 3 жыл бұрын

Thanks a lot for the explanation. Firstly you are making scf calculation. I wonder, should we find optimized coordination and then calculate scf, nscf using these optimized cordinations?

@grogmarsh-76 3 жыл бұрын

This depends, the ground state is normally what you care about. in general, yes, optimize first then run SCF. the only time you wouldn't is if you are looking at excited or transition states.

@linu9249 3 жыл бұрын

plz provide that script file

@benbedraabdssamad1413 4 жыл бұрын

Thank you so much! This was very helpful.

@briantaylor5984 4 жыл бұрын

0:17 hotgirls-for-love.online

@hamzaallal1867 4 жыл бұрын

Thank you, thank you, and thank you.

@SkanderTALEBHACINE 4 жыл бұрын

could you please somethings about the convergence tests for RMT also for other parameters, thanks again

@rejectedtutor2838 4 жыл бұрын

i do it manually such as: 1. change RMT 2. run initialization 3. run scf 4. copy the total energy 5. repeat for different RMT until the energy converge 6. plot energy vs RMT graph

@SkanderTALEBHACINE 4 жыл бұрын

@@rejectedtutor2838 Sometimes when we choose (without convergence test) an RMT it goes good in initialisation also in minimization but when I try to do volume optimization for -5 and 0 Ihave no problem but I get problems with -10 and +5 , please what I have to do with this to get the energy parabola versus energy thanks

@rejectedtutor2838 4 жыл бұрын

@@SkanderTALEBHACINE i went through this problem before. For me i just reduce the RMT reduction. 0% is enough for me.

@SkanderTALEBHACINE 4 жыл бұрын

@@rejectedtutor2838 the problem with 0% reduction of the RMT I can't do the volume optimization (only for -5 and 0 can't have a parabola !) so I also changer the RMT reduction from 0% to 60% but the problem persists (the wien2k stopped at 1st or 2nd cycle LAPW0 STOP), please wanna your help, if you have a private mean to contact you thanks anyway

@SkanderTALEBHACINE 4 жыл бұрын

thanks

@alkhawarizmyacademy 4 жыл бұрын

the vieo i not cear

@ashwinvenkat1239 4 жыл бұрын

What values should be given for that?

@ashwinvenkat1239 4 жыл бұрын

What is the option 'add vaccum in x-direction for surface slab' means?

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