Dear Users,
I am doing calculation for Silver (Ag). after runing the run_lapw I am getting
error in scf file starting from the first iteration as follows
QTL-B VALUE .EQ. 2.46250 in Band of energy 0.58656 ATOM= 1 L= 2
Most likely no ghostbands, but adjust Energy-parameters
Thanks for your advice, Gavin. COD is really useful.
2014-4-7 上午10:29于 Gavin Abo gs...@crimson.ua.edu写道：
Wikipedia has a list of crystal structure databases at:
http://en.wikipedia.org/wiki/Crystallographic_database#Crystal_structures_2
I like the Crystallography Open Database (COD),
Dear WIEN2k,
I am working on a magnetic compound. I got the total magnetic moment and
each atom contribution to that magnetic moment.
Now i want to calculate the orbital contributed magnetic moment as reported
in table.1 of the following reference.
The SPIN moment of an atom is calculated as difference of spin-up -
spin-dn charges.
While the total SPIN moment is printed :MMIxxx, the contribution from
different orbitals are not. You get them as the differences of the
:QTLxxx lines.
PS: Don't mix this up with orbital moments, which come
Dear Prof. Peter Blaha Sir,
Thank you very much for your replay.
These are the QTL lines corresponding to three atoms in my scf file.
:QTL001: 1.0641 2.9326 0.6710 0.0040 0. 0. 0. 0.3444
0.3267 0. 0. 0.
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low
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