Of course, you do it for all your P atoms.
On 09/07/2018 02:12 PM, sandeep Kumar wrote:
Dear Prof. Peter Blaha,
Thank you very much for quick response. I have a doubt. Actually, I have
6 P atom in case.struct and all P atom has -0.73 for the LO-energy of
the P atom. So, should I change it for all P atom in case.in1c. For your
kind information, the structure doesn't have inversion symmetry. Below
is the P atoms details in case.in1c file.
Please suggest me. I would be thankful to you.
Thanks
Sandeep
On Fri, Sep 7, 2018 at 1:48 PM sandeep Kumar <sandeepk....@gmail.com
<mailto:sandeepk....@gmail.com>> 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
--
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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