After you have done a scf calculation (or use restore_lapw XXX) you
should in general NEVER again run
x lapw0 (why would you create a new potential ???
x orb -up/dn (why would you create new vorbup/dn files ??
For a band structure just do:
x lapw1 -p -band -up (dn) -orb
x lapw2 -p -band -up (dn) -qtl # but NOT -orb !!!
x spaghetti -p -up (dn)
for lapw1 the -orb switch adds the LDA+U potential to the hamiltonian.
So you clearly need it.
for lapw2 -orb directs lapw2 to calculate a new dmatup (dn) file. But
since you have -qtl, this is done for all states, not just the occupied
ones and for a k-mesh along the symmetry lines and not a uniform mesh in
the BZ. Thus you "destroy" your density matrices.
And if you rerun x orb afterwards, a new orbital potential (vorb)
is calculated from the wrong density matrix (dmat); clearly the results
must be wrong.
It has NOTHING to do with clean_lapw
Hopefully, you have issued a save_lapw xxx before that, than you can
recover using restore xxx; otherwise you have destroyed your scf
solution (there might be a case.vorbup_old and case.dmatup_old (dn),
which you probably could also copy back.
Am 15.12.2017 um 21:23 schrieb 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: yuanj...@iphy.ac.cn <mailto:yuanj...@iphy.ac.cn>
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Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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