[Wien] QTL-B message in scf2 after "x lapw2 -qtl"
Sanae Fujita
sn.fjt.japan at gmail.com
Wed Mar 13 04:00:48 CET 2013
Dear WIEN2k-users,
I'm a beginner of ab-initio calculation.
I calculated MgO's DOS by WIEN2k_11.1, and DOS's graph looks well for me,
but I wonder whether my calculation works well.
Because I found message as below in scf2 file (below).
------
QTL-B VALUE .EQ. 84.31874 in Band of energy 2.15443 ATOM= 2 L=
0
Check for ghost bands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!
------
I consulted User's guide(U.G.) or mails in mailing list, but I can't find
exact answer.
My question is:
(1) My process (I wrote below),in which I evaluated ghost band may consist
of eigenvalues from EIG00014 to EIG00016, is right? Or any other good
method? Or is it true ghost band?
(2) I think that if ghost band is below Fermi energy, I can judge it is
true ghost band by checking that number of eigenvalue is equal to
NE(electron number in valence bond) in in2 file. Am I right?
(3) If (1) is 'Yes', how should I adjust energy parameter in in1 or any
other parameter?
The condition of this calculation is as below:
------
225_Fm-3m,7.96bohr cubic,
Atom1(Mg)-Pos. is (0,0,0),Atom2(O)-Pos. is (0.5,0.5,0.5),
RMT(Mg)=1.88, RMT(O)=1.88(this is the value set by w2web's RMT page, so I
think it's appropriate),
RKmax=7,Gmax=12,Emin/Emax=-9/2.5Ry,
(4,4,4)k-points-div(in scf1, :KPT=8)
No spin-polarized calc.,
Core: Mg's 1s, O's 1s (number of electrons in semi-core and valence
band=16).
------
My process is below:
After "run_lapw -ec 0.0001 -NI "
and before "x lapw2 -qtl", I had no QTL-B message in outpput2 file.
But after "x lapw2 -qtl" to make data of DOS,
I met the message implying ghost band in scf2 or output2 file, as cited
above.
In help032 file, I found some strange point cited below.
I think Q(UE)=84.319 in Atom2's L=0 line in the band of 2.15443eV implying
ghost band.
I don't know exact criteria of Q(UE)'s value to become ghost band,
but it's 400% of Atom2's s-like charge.
------
BAND# 14 E= 2.15443 WEIGHT= 0.0000000
L= 0 20.12293 1042.552 84.319 1355.684 -1110.907 -120.309
L= 1 0.00000 0.000 0.000 0.000 0.000 0.000
L= 2 4.42930 4.354 0.076 0.000 0.000 0.000
D-EG: 4.42930 4.354 0.076 0.000 0.000 0.000
D-T2G: 0.00000 0.000 0.000 0.000 0.000 0.000
L= 3 0.00000 0.000 0.000 0.000 0.000 0.000
L= 4 0.32295 0.322 0.001 0.000 0.000 0.000
L= 5 0.00000 0.000 0.000 0.000 0.000 0.000
L= 6 0.00164 0.002 0.000 0.000 0.000 0.000
------
I tried to find another evidence that BAND14 is ghost band. But I can't
find.
Dateils are below:
In scf2 or scf file, I found Fermi energy and eigenvalue of last iterarion.
-------
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.29301
------
-------
:EIG00001: -5.0222432 -2.5763741 -2.5763741 -2.5763741
-0.9749722
:EIG00006: 0.2930142 0.2930142 0.2930142 0.6413979
1.4552772
:EIG00011: 1.4552772 1.4552772 1.7423310 1.8749247
1.8749247
:EIG00016: 2.0847470 2.0847470 2.0847470
------
I also found band14's energy range 1.77603〜2.15443 in output2.
------
band 14 1.7760284473 2.1544335535 0.000000D+00
------
So I think eigenvalue from EIG00014 to EIG00018 may belong to ghoat band.
But I can't find any strange points from these eigenvalues, because
EIG00014-EIG00018 are unoccupied states (higher than Fermi energy
0.29301Ry) as I described at my question (2).
So I wonder whether band 14 is ghost band.
Anyway, I tried to delete the "QTL-B" massage in scf2 file after "x lapw2
-qtl".
My in1_st file is cited below, I had not changed any parameters from
default setting.
-------
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -5.57 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -3.12 0.001 STOP 1
0.30 3 0 (GLOBAL E-PARAM...
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.5 37 emin/emax/nband
-----
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