You provide all info necessary for the correction, so this should be easy:
1) The qtl-b comes from atom 14, l=0
2) atom 14 is P, and for l=0 there are 2 lines, i.e. a regular APW and a
local orbital.
3) As mentioned earlier, the energies for them must not be too similar
(for a small sphere like yours, "too similar" even means 0.5 and -0.7)
4) The qtl-b eigenvalue is at -2.1, much lower then the used lo-energy
(-0.7)
5) Why is the lo-energy so high ? Because of the small sphere it cannot
find E-top, so is using the value provided in case.in1.
--> Solution: Edit case.in1 and put -2.1 instead of -0.73 for the
LO-energy of the P atom.
After selfconsistency has been reached, check where the P-s eigenvalues
are and eventually "correct" the case.in1 file.
Regards
On 09/07/2018 12:48 PM, sandeep Kumar wrote:
Dear Professor Peter Blaha and WIEN2k Users,
I am working on the electronic structure of NaCaPO4 and I found an error
below during SCF calculations:
Output of case.scf2:
QTL-B VALUE .EQ. ********** in Band of energy -2.10465 ATOM= 14 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 -2.10465 ATOM= 14
L= 0
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
Output of case.scf1:
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 14
:e__0014: OVERALL ENERGY PARAMETER IS 0.1000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= 0.5000
APW+lo
:E0_0014: E( 0)= -0.7300 E(BOTTOM)= -1.270 E(TOP)= -200.000 2
-1 167
LOCAL ORBITAL
:E1_0014: E( 1)= 0.1000
APW+lo
I have used way what Prof. Peter Blaha and others suggested to resolve
this problem earlier, still I could not able to resolve. In addition,
the RMT for Na, Ca, P, and O are 2.18, 2.18, 138 and 1.52, respectively.
I really appreciate any advices that can help me to resolve this problem.
Thanks in advance!
Sandeep
--
Dr. Sandeep Kumar (Postdoctoral Research Fellow)
Institute for Nanotechnology & Advanced Materials,
Department of Chemistry,
Bar-Ilan University, Ramat-Gan 52900, Israel
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--
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--------------------------------------------------------------------------
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 WIEN2k: http://www.wien2k.at
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