[Wien] BAND-PLOT BUG

[徐远骥]

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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