Check whether you can use - orb with lapw2 or not. I have doubt.
Bhamu On Dec 16, 2017 1:54 AM, "徐远骥" <[email protected]> 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: [email protected] _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ [email protected]/index.html
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