Author Topic: The spin magnetic tunnel junction cant get converged  (Read 155 times)

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Offline qiuminz

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The spin magnetic tunnel junction cant get converged
« on: February 21, 2019, 14:24 »
Dear  Quantumwise staffs:
  I  calculated  a magnetic tunnel junction  with exchange correlation SGGA-PBE ,but  I cant get  converged.  the best  result  is  dE and dH can reduce to  10-3.
I  have  tried all  methods  in  the convergence  guide but failed ,   and  all  pseudo potential  are tested  ,but it  does not work , could  you  please  help me ?  thank  you 
  my log file is over 400k  I cant post it

Offline Ulrik G. Vej-Hansen

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Re: The spin magnetic tunnel junction cant get converged
« Reply #1 on: February 21, 2019, 16:21 »

Offline qiuminz

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Re: The spin magnetic tunnel junction cant get converged
« Reply #2 on: February 22, 2019, 08:54 »
I have tried  the method in this guide,but the results are worse than before .I dont know why the bad concergence happen.

Offline Petr Khomyakov

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Offline qiuminz

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Re: The spin magnetic tunnel junction cant get converged
« Reply #4 on: February 22, 2019, 12:01 »
yes  i did  ,

Offline Petr Khomyakov

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Re: The spin magnetic tunnel junction cant get converged
« Reply #5 on: February 22, 2019, 15:45 »
Try to increase the central region size of your device, see the script enclosed.

Offline qiuminz

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Re: The spin magnetic tunnel junction cant get converged
« Reply #6 on: February 23, 2019, 11:49 »
the script doesnt work  ,the result is similar to before . thank  you anywhere

Offline Anders Blom

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Re: The spin magnetic tunnel junction cant get converged
« Reply #7 on: April 19, 2019, 21:12 »
I would try to set the scaled spins closer to their expected values based on a bulk calculations

Offline qiuminz

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Re: The spin magnetic tunnel junction cant get converged
« Reply #8 on: April 20, 2019, 07:08 »
Thank you for your reply :)