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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