This comes most likely from core leakage. During init_lapw you have to
reduce -ecut XXX untile the P core states do not leak out anymore.
Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4. However, at the second cycle the error appeared as;
'SELECT' - no energy limits found for atom 2 L= 1
'SELECT' - E-bottom -0.73912 E-top -200.00000
I have attached the struct file herewith this mail for your consideration.
Any response will be eagerly awaited.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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