a) Please, do NOT fiddle around with the sphere sizes (with one
exeption, see below).
b) use setrmt and use the recommended spheres, except for Ba. Reduce
the Ba sphere to 2.2 or even 2.0.
c) A message like that is NOT a problem (at least not in general).
>> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000
In particular for small spheres (P) it can easily happen and is intended
as the mean value of (E-top+E-bottom)/2 might not be a good approximation.
d) If I understand you correctly, your original problems were:
>> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM=
1 L= 1
So they happened at a very high energy (thus are not important for the
scf-cycle) for atom 1 (Ba) and l=1.
So first check if you really want the DOS up to such high E-values
(otherwise you may restrict EMAX in case.in1)??
Then, the problem occurs with atom 1, l=1, so definitely you have to
change something for atom 1, (and not for P, which is atom 3).
Atom 1 is Ba, and by default it has quite a large RMT. I suppose this
lead to these problems and therefore my recommendation to reduce the Ba
sphere.
If the problems persist after reduction of the Ba sphere, please report
the E-parameters of Ba (case.scf1 and again the error message).
Eventually, you have to set the second line of Ba, l=1 to a higher value
since it is too close to the Ba-p "lo"-line in case.in1.
On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote:
Dear Ladies and Gentlemen,
I'm currently trying to perform a calculation with Wien2K v11 for the two
systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
QTL-Values in both of them. The calculation converges fine, but as soon as
I calculate partial charges (lapw2 -qtl), which I need for Projectors on
the Fe orbitals, these errors appear.
I proceed in the following way (example for BaFe2P2):
-set up the .struct file (see below)
-initialize Wien2K with default values by runnin init_lapw
-run_lapw -p -ec 0.00001 -cc 0.00001
This converges without problems, but in the case.scf1 file I get:
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P
:e__0003: OVERALL ENERGY PARAMETER IS 0.4526
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000
The upper energy limit is not found.
-Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get:
QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!
NBAND in QTL-file: 77
or also this message, when I fiddle around with RMT radii (see below for
what I tried)
QTL-B VALUE .EQ. ********** in Band of energy -1.61604 ATOM= 3 L= 0
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!
:WARN : QTL-B value eq.******* in Band of energy -1.61604 ATOM= 3 L=
0 :WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
What I tried so far:
-lowered the energy to separate core and valence states from -6.0 to -9.0
-added LO's to the P atom in case.in1 (maybe I did this incorrectly)
-changed the APW+lo and LO energies in case.in1, like suggested in some
other threads (APW+lo being to close to the LO)
-Reduced the RMT of P from 2.0 to 1.5 in small steps
This didn't resolve the problem and sometimes even didn't converge. Can
you suggest what I should try to get rid of these problems?
Thank you.
best regards,
Steffen
Here is my case.struct and case.in1 file:
---------------------------------------------------------------
case.struct:
blebleble
B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm
MODE OF CALC=RELA unit=bohr
7.263162 7.263162 23.474178 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.50000000 Z=0.75000000
MULT= 2 ISPLIT=-2
-2: X=0.50000000 Y=0.00000000 Z=0.75000000
Fe NPT= 781 R0=.000050000 RMT= 2.25 Z: 26.00000
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.65410000
MULT= 2 ISPLIT=-2
-3: X=0.00000000 Y=0.00000000 Z=0.34590000
P NPT= 781 R0=.000100000 RMT= 1.50 Z: 15.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
...<snip>.....
---------------------------------------------------------------
---------------------------------------------------------------
case.in1:
WFFIL EF=.65262 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
2 0.30 0.000 CONT 1
2 -6.21 0.001 STOP 1
0 -2.17 0.002 CONT 1
0 0.30 0.000 CONT 1
1 -1.03 0.002 CONT 1
1 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -6.27 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -3.75 0.001 STOP 1
2 0.30 0.005 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -0.73 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -12.0 2.5 64 red emin/emax/nband
---------------------------------------------------------------
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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