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Dear Wien users,<br>
<br>
I'm using wien2k to study different transition metals.I have a question
about the <br>
QTL-B values in some of my calculations. I noticed in checking through
the *.scf* files <br>
that I had a small (approx. 1.5) QTL-B value (changed 0.3 by 0.8 in the
*.in1 default <br>
file because EF= 0.95 - Blaha' suggestion). So I carefully checked to see
where the bands were, adjusted <br>
the linearization energies and obtained a converged calculation.
However I have high <br>
values in *.help* file, specially for L=3 (values near 100). The system
has one Pt atom <br>
(FCC lattice). I used a small mixing parameter (0.01), RMT = 2.35, GGA,
RKMAX=9 and GMAX=14. <br>
Then, I used 'run_lapw -inlnew 1' to get updated case.in1 file. But I' ve
similar QTL-B <br>
and *.help values. I haven't any differences in the DOS curves. <br>
I gave linearization by hand (I put LO for d band, I changed LAPW basis
by APW+lo, <br>
specially by L=2, but nothing)<br>
<br>
My questions are:<br>
<br>
1) How can I "reduce" the high values in *.help files?<br>
<br>
2) At what QTL-B value should I begin to fiddle with my linearization
energies? <br>
Can I ignore a small value (1.5 or so) since it will obviously not cause
ghostbands? <br>
<br>
3) Is this something to worry about? Are the orbitally resolved DOS
values reliable <br>
given this value?<br>
<br>
4) Is there any "prescription" to find optimal El values? I
spend much time with each system...<br>
<br>
********************<br>
<br>
<u>Another question:</u> I was wondering if there is a possible way to
calculate the <b>DOS for f band</b>. <br>
I don`t know what isplit number can I use in *.struct for this<br>
<br>
<br>
Thank you in advance for your suggestion.<br>
<br>
Best Regards <br>
<br>
<br>
<br>
<br>
<br>
. <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<div>Dra. Gabriela F. Cabeza</div>
<div>Profesora Adjunta - Investigadora del CONICET</div>
<div>Dpto. de Física - Universidad Nacional del Sur</div>
<div>Avda. Alem 1253, (B8000CPB) Bahía Blanca - Argentina</div>
<div>tel: 54-291- 4595141- 54-291-4595101, int. 2821</div>
<div>fax: 54-291-4595142</div>
e-mail: gcabeza@criba.edu.ar
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