[Wien] BAND-PLOT BUG

[Dr. K. C. Bhamu]

Check whether you can use - orb with lapw2 or not. I have doubt.


Bhamu

On Dec 16, 2017 1:54 AM, "徐远骥" <yuanjixu at iphy.ac.cn> wrote:

Dear all:

   I am doing GGA+U calculations using the newest WIEN2K_17 version now.
After I get the covered GGA+U results, I am using the following commands to
plot the band:

   x lapw0 -p
   x orb -up -p
   x orb -dn -p
   x lapw1 -orb -band -up -p
   x lapw1 -orb -band -dn -p
   x lapw2 -orb -band -qtl -up -p
   x lapw2 -orb -band -qtl -dn -p
   x spaghetti -up -p
   x spaghetti -dn -p

  and I am get the right results!


  Then, I using "clean -s" to clean the results and running the following
commands:

   x lapw0 -p
   x orb -up -p
   x orb -dn -p
   x lapw1 -orb -band -up -p
   x lapw1 -orb -band -dn -p
   x lapw2  -band -qtl -up -p
   x lapw2  -band -qtl -dn -p
   x spaghetti -up -p
   x spaghetti -dn -p

  sure, I am get the wrong results.(This means the new version WIEN2K_17 is
different with WIEN2K_14 when plotting gga+u bands).

  Then I using "clean -s" to clean the results again and running the
following commands again in the same directory:

   x lapw0 -p
   x orb -up -p
   x orb -dn -p
   x lapw1 -orb -band -up -p
   x lapw1 -orb -band -dn -p
   x lapw2  -orb -band -qtl -up -p
   x lapw2  -orb -band -qtl -dn -p
   x spaghetti -up -p
   x spaghetti -dn -p

But the results is not change again and can't go back to the right results.

I don't know if this situation appears in your calculations ?  If it
appears in your calculations, you should be careful.

Best wishes!

Yours





--
Xu yuanji(徐远骥)
T03,Institute of Physics
University of Chinese Academy of Sciences (UCAS)
Mobile: 0086-153 1372 6987
E-mail: yuanjixu at iphy.ac.cn

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